# 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_141027r
_database_code_depnum_ccdc_archive 'CCDC 1433856'
_audit_update_record             
;
2015-10-29 deposited with the CCDC.
2015-11-17 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C151 H146 Cl6 N8 O12'
_chemical_formula_moiety         'C151 H146 Cl6 N8 O12'
_chemical_formula_weight         2477.58
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.438(6)
_cell_length_b                   15.006(7)
_cell_length_c                   16.156(7)
_cell_angle_alpha                104.214(8)
_cell_angle_beta                 92.043(6)
_cell_angle_gamma                94.227(7)
_cell_volume                     3379(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9025
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1306.00
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.963

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            22980
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_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             12961
_reflns_number_gt                8193
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0794
_refine_ls_wR_factor_ref         0.2300
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12958
_refine_ls_number_parameters     804
_refine_ls_goodness_of_fit_ref   1.269
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)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          0.003
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.950
_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
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.23815(12) 0.52407(10) 0.13975(11) 0.1280(7) Uani 1.0 2 d . . .
Cl2 Cl 0.08983(11) 0.43641(13) 0.02060(11) 0.1289(7) Uani 1.0 2 d . . .
Cl3 Cl -0.09672(10) -0.00456(10) 0.46607(9) 0.0955(5) Uani 1.0 2 d . . .
O1 O 0.57269(16) 0.13071(16) 0.05108(14) 0.0477(6) Uani 1.0 2 d . . .
O2 O 0.49570(15) -0.13973(15) 0.32322(15) 0.0473(6) Uani 1.0 2 d . . .
O3 O -0.11541(15) 0.04332(15) -0.20302(14) 0.0424(6) Uani 1.0 2 d . . .
O4 O -0.26931(16) -0.25822(14) 0.02850(15) 0.0471(6) Uani 1.0 2 d . . .
O5 O -0.3608(2) 0.3170(2) 0.40307(18) 0.0700(9) Uani 1.0 2 d . . .
O6 O -0.32683(18) 0.45534(18) 0.38054(16) 0.0576(7) Uani 1.0 2 d . . .
N1 N 0.51307(17) 0.25780(17) 0.12996(16) 0.0378(6) Uani 1.0 2 d . . .
N2 N 0.39615(16) -0.05132(16) 0.40627(16) 0.0334(6) Uani 1.0 2 d . . .
N3 N -0.14666(16) 0.17212(17) -0.10424(16) 0.0343(6) Uani 1.0 2 d . . .
N4 N -0.27197(16) -0.14686(16) 0.15227(16) 0.0335(6) Uani 1.0 2 d . . .
C1 C 0.09915(19) 0.52737(19) 0.40450(18) 0.0299(7) Uani 1.0 2 d . . .
C2 C 0.00530(19) 0.51149(19) 0.37347(19) 0.0304(7) Uani 1.0 2 d . . .
C3 C -0.06027(19) 0.56895(19) 0.41425(19) 0.0313(7) Uani 1.0 2 d . . .
C4 C -0.03442(18) 0.64366(18) 0.48298(18) 0.0292(7) Uani 1.0 2 d . . .
C5 C 0.06064(19) 0.66064(18) 0.51408(18) 0.0292(6) Uani 1.0 2 d . . .
C6 C 0.1247(2) 0.60115(19) 0.47378(19) 0.0327(7) Uani 1.0 2 d . . .
C7 C 0.1683(2) 0.4713(2) 0.3631(2) 0.0344(7) Uani 1.0 2 d . . .
C8 C 0.2280(2) 0.4272(2) 0.3281(2) 0.0365(7) Uani 1.0 2 d . . .
C9 C 0.3011(2) 0.3797(2) 0.2813(2) 0.0360(7) Uani 1.0 2 d . . .
C10 C 0.2833(2) 0.2940(2) 0.2249(2) 0.0378(7) Uani 1.0 2 d . . .
C11 C 0.3525(2) 0.2537(2) 0.1751(2) 0.0381(7) Uani 1.0 2 d . . .
C12 C 0.4410(2) 0.2975(2) 0.18303(19) 0.0345(7) Uani 1.0 2 d . . .
C13 C 0.4607(2) 0.3826(2) 0.2409(2) 0.0383(8) Uani 1.0 2 d . . .
C14 C 0.3910(2) 0.4235(2) 0.2896(2) 0.0391(8) Uani 1.0 2 d . . .
C15 C 0.5614(3) 0.3147(3) 0.0780(3) 0.0463(9) Uani 1.0 2 d . . .
C16 C 0.5083(3) 0.3151(4) -0.0025(3) 0.0698(13) Uani 1.0 2 d . . .
C17 C 0.5649(4) 0.3714(5) -0.0545(4) 0.117(3) Uani 1.0 2 d . . .
C18 C 0.5198(5) 0.3819(7) -0.1333(5) 0.171(4) Uani 1.0 2 d . . .
C19 C 0.5278(2) 0.1659(3) 0.1121(2) 0.0366(7) Uani 1.0 2 d . . .
C20 C 0.49721(19) 0.1098(2) 0.17269(19) 0.0328(7) Uani 1.0 2 d . . .
C21 C 0.50391(19) 0.1455(2) 0.26147(19) 0.0328(7) Uani 1.0 2 d . . .
C22 C 0.48509(18) 0.0893(2) 0.31533(19) 0.0328(7) Uani 1.0 2 d . . .
C23 C 0.45991(18) -0.0056(2) 0.28222(19) 0.0322(7) Uani 1.0 2 d . . .
C24 C 0.45321(19) -0.0411(2) 0.1937(2) 0.0358(7) Uani 1.0 2 d . . .
C25 C 0.47216(19) 0.0162(3) 0.1399(2) 0.0367(7) Uani 1.0 2 d . . .
C26 C 0.45133(19) -0.0715(2) 0.3380(2) 0.0343(7) Uani 1.0 2 d . . .
C27 C 0.3907(2) -0.1115(3) 0.4658(2) 0.0394(8) Uani 1.0 2 d . . .
C28 C 0.3012(3) -0.1746(3) 0.4520(3) 0.0462(9) Uani 1.0 2 d . . .
C29 C 0.2921(3) -0.2471(3) 0.3688(3) 0.0566(10) Uani 1.0 2 d . . .
C30 C 0.3599(4) -0.3196(3) 0.3614(3) 0.0674(12) Uani 1.0 2 d . . .
C31 C 0.33521(18) 0.02192(19) 0.41899(19) 0.0308(7) Uani 1.0 2 d . . .
C32 C 0.26936(18) 0.0261(2) 0.35626(19) 0.0323(7) Uani 1.0 2 d . . .
C33 C 0.21140(19) 0.09687(19) 0.3685(2) 0.0329(7) Uani 1.0 2 d . . .
C34 C 0.21875(19) 0.1650(2) 0.4453(2) 0.0344(7) Uani 1.0 2 d . . .
C35 C 0.2852(2) 0.1601(2) 0.5083(2) 0.0382(8) Uani 1.0 2 d . . .
C36 C 0.3432(2) 0.0895(2) 0.4955(2) 0.0355(7) Uani 1.0 2 d . . .
C37 C 0.1555(2) 0.2361(2) 0.4626(2) 0.0354(7) Uani 1.0 2 d . . .
C38 C 0.10084(19) 0.2931(2) 0.48419(19) 0.0324(7) Uani 1.0 2 d . . .
C39 C -0.02376(19) 0.4426(2) 0.2974(2) 0.0326(7) Uani 1.0 2 d . . .
C40 C -0.0504(2) 0.3898(2) 0.2309(2) 0.0357(7) Uani 1.0 2 d . . .
C41 C -0.0806(2) 0.3310(2) 0.1486(2) 0.0363(7) Uani 1.0 2 d . . .
C42 C -0.0468(2) 0.2450(2) 0.1200(2) 0.0380(7) Uani 1.0 2 d . . .
C43 C -0.0694(2) 0.1922(2) 0.0376(2) 0.0357(7) Uani 1.0 2 d . . .
C44 C -0.12841(19) 0.2220(2) -0.01705(18) 0.0314(7) Uani 1.0 2 d . . .
C45 C -0.1652(3) 0.3075(3) 0.0128(3) 0.0417(8) Uani 1.0 2 d . . .
C46 C -0.1409(3) 0.3604(2) 0.0936(2) 0.0407(8) Uani 1.0 2 d . . .
C47 C -0.1383(3) 0.2246(3) -0.1701(2) 0.0403(8) Uani 1.0 2 d . . .
C48 C -0.0395(3) 0.2643(3) -0.1768(3) 0.0514(10) Uani 1.0 2 d . . .
C49 C -0.0295(3) 0.2944(3) -0.2596(3) 0.0604(11) Uani 1.0 2 d . . .
C50 C -0.0294(4) 0.2132(4) -0.3365(3) 0.0783(14) Uani 1.0 2 d . . .
C51 C -0.14054(19) 0.0786(2) -0.13137(19) 0.0324(7) Uani 1.0 2 d . . .
C52 C -0.17005(18) 0.01793(19) -0.07490(18) 0.0298(7) Uani 1.0 2 d . . .
C53 C -0.24376(19) 0.0365(2) -0.02037(19) 0.0340(7) Uani 1.0 2 d . . .
C54 C -0.27161(19) -0.02525(19) 0.02678(19) 0.0320(7) Uani 1.0 2 d . . .
C55 C -0.22724(18) -0.10575(19) 0.02069(18) 0.0305(7) Uani 1.0 2 d . . .
C56 C -0.15642(19) -0.1253(2) -0.03597(19) 0.0347(7) Uani 1.0 2 d . . .
C57 C -0.1283(2) -0.0639(2) -0.08266(19) 0.0362(7) Uani 1.0 2 d . . .
C58 C -0.25634(19) -0.1771(2) 0.0670(2) 0.0343(7) Uani 1.0 2 d . . .
C59 C -0.3079(3) -0.2148(2) 0.1969(2) 0.0436(8) Uani 1.0 2 d . . .
C60 C -0.2296(3) -0.2501(3) 0.2445(3) 0.0608(11) Uani 1.0 2 d . . .
C61 C -0.2619(4) -0.3322(3) 0.2758(3) 0.0747(13) Uani 1.0 2 d . . .
C62 C -0.2659(6) -0.4206(4) 0.2087(4) 0.119(3) Uani 1.0 2 d . . .
C63 C -0.23271(19) -0.05977(19) 0.20332(18) 0.0312(7) Uani 1.0 2 d . . .
C64 C -0.2900(2) -0.0005(2) 0.2534(2) 0.0357(7) Uani 1.0 2 d . . .
C65 C -0.2527(2) 0.0822(2) 0.3057(2) 0.0374(7) Uani 1.0 2 d . . .
C66 C -0.1568(2) 0.1077(2) 0.30881(19) 0.0327(7) Uani 1.0 2 d . . .
C67 C -0.1000(2) 0.0473(2) 0.25777(19) 0.0349(7) Uani 1.0 2 d . . .
C68 C -0.13759(19) -0.0355(2) 0.20638(19) 0.0342(7) Uani 1.0 2 d . . .
C69 C -0.1189(2) 0.1916(2) 0.3668(2) 0.0351(7) Uani 1.0 2 d . . .
C70 C -0.09071(19) 0.2608(2) 0.4194(2) 0.0325(7) Uani 1.0 2 d . . .
C71 C -0.2799(3) 0.3290(3) 0.2799(3) 0.0543(10) Uani 1.0 2 d . . .
C72 C -0.3268(3) 0.3643(3) 0.3605(3) 0.0481(9) Uani 1.0 2 d . . .
C73 C -0.3741(4) 0.4954(3) 0.4572(3) 0.0689(12) Uani 1.0 2 d . . .
C74 C -0.3773(4) 0.5928(3) 0.4657(4) 0.0858(16) Uani 1.0 2 d . . .
C75 C 0.1688(3) 0.4244(3) 0.0984(3) 0.0646(11) Uani 1.0 2 d . . .
C76 C 0.0085(6) 0.0253(6) 0.4562(6) 0.063(3) Uani 0.5000 2 d . . .
H3 H -0.1238 0.5565 0.3945 0.0375 Uiso 1.0 2 calc R . .
H6 H 0.1880 0.6117 0.4947 0.0393 Uiso 1.0 2 calc R . .
H10 H 0.2232 0.2624 0.2203 0.0453 Uiso 1.0 2 calc R . .
H11 H 0.3390 0.1957 0.1352 0.0457 Uiso 1.0 2 calc R . .
H13 H 0.5217 0.4126 0.2471 0.0460 Uiso 1.0 2 calc R . .
H14 H 0.4045 0.4818 0.3290 0.0470 Uiso 1.0 2 calc R . .
H15A H 0.5731 0.3790 0.1130 0.0556 Uiso 1.0 2 calc R . .
H15B H 0.6225 0.2909 0.0635 0.0556 Uiso 1.0 2 calc R . .
H16A H 0.4487 0.3423 0.0113 0.0837 Uiso 1.0 2 calc R . .
H16B H 0.4942 0.2509 -0.0372 0.0837 Uiso 1.0 2 calc R . .
H17A H 0.5823 0.4338 -0.0172 0.1403 Uiso 1.0 2 calc R . .
H17B H 0.6233 0.3418 -0.0690 0.1403 Uiso 1.0 2 calc R . .
H18A H 0.4647 0.4160 -0.1198 0.2047 Uiso 1.0 2 calc R . .
H18B H 0.5011 0.3208 -0.1710 0.2047 Uiso 1.0 2 calc R . .
H18C H 0.5633 0.4159 -0.1621 0.2047 Uiso 1.0 2 calc R . .
H21 H 0.5217 0.2092 0.2847 0.0394 Uiso 1.0 2 calc R . .
H22 H 0.4891 0.1146 0.3754 0.0394 Uiso 1.0 2 calc R . .
H24 H 0.4356 -0.1048 0.1703 0.0429 Uiso 1.0 2 calc R . .
H25 H 0.4680 -0.0089 0.0798 0.0441 Uiso 1.0 2 calc R . .
H27A H 0.3952 -0.0727 0.5252 0.0472 Uiso 1.0 2 calc R . .
H27B H 0.4443 -0.1497 0.4586 0.0472 Uiso 1.0 2 calc R . .
H28A H 0.2974 -0.2056 0.4995 0.0554 Uiso 1.0 2 calc R . .
H28B H 0.2479 -0.1364 0.4548 0.0554 Uiso 1.0 2 calc R . .
H29A H 0.2282 -0.2778 0.3614 0.0679 Uiso 1.0 2 calc R . .
H29B H 0.3007 -0.2165 0.3215 0.0679 Uiso 1.0 2 calc R . .
H30A H 0.3509 -0.3518 0.4069 0.0809 Uiso 1.0 2 calc R . .
H30B H 0.4235 -0.2904 0.3670 0.0809 Uiso 1.0 2 calc R . .
H30C H 0.3494 -0.3640 0.3056 0.0809 Uiso 1.0 2 calc R . .
H32 H 0.2638 -0.0204 0.3040 0.0387 Uiso 1.0 2 calc R . .
H33 H 0.1666 0.0992 0.3248 0.0395 Uiso 1.0 2 calc R . .
H35 H 0.2906 0.2061 0.5608 0.0458 Uiso 1.0 2 calc R . .
H36 H 0.3885 0.0872 0.5389 0.0426 Uiso 1.0 2 calc R . .
H42 H -0.0078 0.2222 0.1573 0.0456 Uiso 1.0 2 calc R . .
H43 H -0.0439 0.1346 0.0184 0.0429 Uiso 1.0 2 calc R . .
H45 H -0.2071 0.3288 -0.0233 0.0500 Uiso 1.0 2 calc R . .
H46 H -0.1658 0.4184 0.1125 0.0489 Uiso 1.0 2 calc R . .
H47A H -0.1792 0.2758 -0.1569 0.0483 Uiso 1.0 2 calc R . .
H47B H -0.1605 0.1836 -0.2262 0.0483 Uiso 1.0 2 calc R . .
H48A H -0.0233 0.3180 -0.1276 0.0616 Uiso 1.0 2 calc R . .
H48B H 0.0043 0.2172 -0.1744 0.0616 Uiso 1.0 2 calc R . .
H49A H -0.0814 0.3316 -0.2675 0.0724 Uiso 1.0 2 calc R . .
H49B H 0.0293 0.3340 -0.2555 0.0724 Uiso 1.0 2 calc R . .
H50A H -0.0876 0.1739 -0.3410 0.0939 Uiso 1.0 2 calc R . .
H50B H 0.0233 0.1775 -0.3300 0.0939 Uiso 1.0 2 calc R . .
H50C H -0.0239 0.2357 -0.3884 0.0939 Uiso 1.0 2 calc R . .
H53 H -0.2743 0.0912 -0.0159 0.0408 Uiso 1.0 2 calc R . .
H54 H -0.3214 -0.0126 0.0636 0.0384 Uiso 1.0 2 calc R . .
H56 H -0.1275 -0.1813 -0.0423 0.0416 Uiso 1.0 2 calc R . .
H57 H -0.0797 -0.0777 -0.1207 0.0434 Uiso 1.0 2 calc R . .
H59A H -0.3416 -0.2676 0.1550 0.0523 Uiso 1.0 2 calc R . .
H59B H -0.3527 -0.1865 0.2384 0.0523 Uiso 1.0 2 calc R . .
H60A H -0.1787 -0.2665 0.2057 0.0730 Uiso 1.0 2 calc R . .
H60B H -0.2044 -0.1999 0.2939 0.0730 Uiso 1.0 2 calc R . .
H61A H -0.2193 -0.3362 0.3239 0.0896 Uiso 1.0 2 calc R . .
H61B H -0.3245 -0.3236 0.2978 0.0896 Uiso 1.0 2 calc R . .
H62A H -0.2035 -0.4311 0.1883 0.1430 Uiso 1.0 2 calc R . .
H62B H -0.3081 -0.4174 0.1609 0.1430 Uiso 1.0 2 calc R . .
H62C H -0.2886 -0.4714 0.2329 0.1430 Uiso 1.0 2 calc R . .
H64 H -0.3549 -0.0171 0.2516 0.0428 Uiso 1.0 2 calc R . .
H65 H -0.2921 0.1224 0.3399 0.0449 Uiso 1.0 2 calc R . .
H67 H -0.0350 0.0638 0.2587 0.0419 Uiso 1.0 2 calc R . .
H68 H -0.0983 -0.0764 0.1727 0.0410 Uiso 1.0 2 calc R . .
H71A H -0.3245 0.2883 0.2376 0.0652 Uiso 1.0 2 calc R . .
H71B H -0.2280 0.2944 0.2914 0.0652 Uiso 1.0 2 calc R . .
H71C H -0.2564 0.3809 0.2577 0.0652 Uiso 1.0 2 calc R . .
H73A H -0.4381 0.4655 0.4534 0.0826 Uiso 1.0 2 calc R . .
H73B H -0.3405 0.4849 0.5081 0.0826 Uiso 1.0 2 calc R . .
H74A H -0.4090 0.6028 0.4145 0.1029 Uiso 1.0 2 calc R . .
H74B H -0.3138 0.6226 0.4723 0.1029 Uiso 1.0 2 calc R . .
H74C H -0.4113 0.6194 0.5161 0.1029 Uiso 1.0 2 calc R . .
H75A H 0.1350 0.4067 0.1450 0.0775 Uiso 1.0 2 calc R . .
H75B H 0.2082 0.3743 0.0739 0.0775 Uiso 1.0 2 calc R . .
H76A H 0.0154 -0.0076 0.3963 0.11(4) Uiso 0.5000 2 d . . .
H76B H 0.0046 0.0898 0.4555 0.19(6) Uiso 0.5000 2 d . . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# 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 C75 1.711(4) yes . .
Cl2 C75 1.718(5) yes . .
Cl3 C76 1.576(9) yes . .
Cl3 C76 1.853(10) yes . 2_556
O1 C19 1.229(4) yes . .
O2 C26 1.226(4) yes . .
O3 C51 1.228(4) yes . .
O4 C58 1.220(4) yes . .
O5 C72 1.195(6) yes . .
O6 C72 1.324(5) yes . .
O6 C73 1.455(5) yes . .
N1 C12 1.442(4) yes . .
N1 C15 1.492(5) yes . .
N1 C19 1.371(5) yes . .
N2 C26 1.370(4) yes . .
N2 C27 1.473(5) yes . .
N2 C31 1.438(4) yes . .
N3 C44 1.428(4) yes . .
N3 C47 1.474(5) yes . .
N3 C51 1.374(4) yes . .
N4 C58 1.373(4) yes . .
N4 C59 1.462(5) yes . .
N4 C63 1.427(4) yes . .
C1 C2 1.410(4) yes . .
C1 C6 1.384(4) yes . .
C1 C7 1.432(4) yes . .
C2 C3 1.400(4) yes . .
C2 C39 1.426(4) yes . .
C3 C4 1.388(4) yes . .
C4 C5 1.427(4) yes . .
C4 C38 1.423(4) yes . 2_566
C5 C6 1.399(4) yes . .
C5 C70 1.415(4) yes . 2_566
C7 C8 1.198(5) yes . .
C8 C9 1.447(5) yes . .
C9 C10 1.382(4) yes . .
C9 C14 1.397(5) yes . .
C10 C11 1.385(5) yes . .
C11 C12 1.379(5) yes . .
C12 C13 1.388(4) yes . .
C13 C14 1.385(5) yes . .
C15 C16 1.487(6) yes . .
C16 C17 1.544(9) yes . .
C17 C18 1.457(11) yes . .
C19 C20 1.498(5) yes . .
C20 C21 1.400(4) yes . .
C20 C25 1.389(5) yes . .
C21 C22 1.373(5) yes . .
C22 C23 1.407(4) yes . .
C23 C24 1.395(5) yes . .
C23 C26 1.495(5) yes . .
C24 C25 1.384(5) yes . .
C27 C28 1.520(5) yes . .
C28 C29 1.502(5) yes . .
C29 C30 1.502(6) yes . .
C31 C32 1.381(5) yes . .
C31 C36 1.388(4) yes . .
C32 C33 1.381(5) yes . .
C33 C34 1.395(4) yes . .
C34 C35 1.392(5) yes . .
C34 C37 1.437(5) yes . .
C35 C36 1.380(5) yes . .
C37 C38 1.205(5) yes . .
C39 C40 1.198(4) yes . .
C40 C41 1.435(4) yes . .
C41 C42 1.391(5) yes . .
C41 C46 1.392(5) yes . .
C42 C43 1.386(5) yes . .
C43 C44 1.378(5) yes . .
C44 C45 1.407(5) yes . .
C45 C46 1.370(5) yes . .
C47 C48 1.522(5) yes . .
C48 C49 1.522(7) yes . .
C49 C50 1.511(6) yes . .
C51 C52 1.490(5) yes . .
C52 C53 1.406(4) yes . .
C52 C57 1.388(5) yes . .
C53 C54 1.383(5) yes . .
C54 C55 1.393(5) yes . .
C55 C56 1.396(4) yes . .
C55 C58 1.494(5) yes . .
C56 C57 1.375(5) yes . .
C59 C60 1.542(6) yes . .
C60 C61 1.492(7) yes . .
C61 C62 1.488(7) yes . .
C63 C64 1.390(4) yes . .
C63 C68 1.391(4) yes . .
C64 C65 1.378(4) yes . .
C65 C66 1.404(4) yes . .
C66 C67 1.402(4) yes . .
C66 C69 1.431(4) yes . .
C67 C68 1.375(4) yes . .
C69 C70 1.202(4) yes . .
C71 C72 1.487(6) yes . .
C73 C74 1.439(7) yes . .
C76 C76 1.779(14) yes . 2_556
C3 H3 0.950 no . .
C6 H6 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C16 H16A 0.990 no . .
C16 H16B 0.990 no . .
C17 H17A 0.990 no . .
C17 H17B 0.990 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.980 no . .
C30 H30B 0.980 no . .
C30 H30C 0.980 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.990 no . .
C48 H48B 0.990 no . .
C49 H49A 0.990 no . .
C49 H49B 0.990 no . .
C50 H50A 0.980 no . .
C50 H50B 0.980 no . .
C50 H50C 0.980 no . .
C53 H53 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C59 H59A 0.990 no . .
C59 H59B 0.990 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.980 no . .
C62 H62B 0.980 no . .
C62 H62C 0.980 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C71 H71A 0.980 no . .
C71 H71B 0.980 no . .
C71 H71C 0.980 no . .
C73 H73A 0.990 no . .
C73 H73B 0.990 no . .
C74 H74A 0.980 no . .
C74 H74B 0.980 no . .
C74 H74C 0.980 no . .
C75 H75A 0.990 no . .
C75 H75B 0.990 no . .
C76 H76A 0.984(8) no . .
C76 H76B 0.977(9) 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
C76 Cl3 C76 61.9(5) yes . . 2_556
C72 O6 C73 115.7(4) yes . . .
C12 N1 C15 118.1(3) yes . . .
C12 N1 C19 123.5(3) yes . . .
C15 N1 C19 117.3(3) yes . . .
C26 N2 C27 119.8(3) yes . . .
C26 N2 C31 123.0(3) yes . . .
C27 N2 C31 117.0(3) yes . . .
C44 N3 C47 117.5(3) yes . . .
C44 N3 C51 122.5(3) yes . . .
C47 N3 C51 116.3(3) yes . . .
C58 N4 C59 118.0(3) yes . . .
C58 N4 C63 122.4(3) yes . . .
C59 N4 C63 117.5(3) yes . . .
C2 C1 C6 119.0(3) yes . . .
C2 C1 C7 121.0(3) yes . . .
C6 C1 C7 119.9(3) yes . . .
C1 C2 C3 119.6(3) yes . . .
C1 C2 C39 121.6(3) yes . . .
C3 C2 C39 118.6(3) yes . . .
C2 C3 C4 121.4(3) yes . . .
C3 C4 C5 119.2(3) yes . . .
C3 C4 C38 119.5(3) yes . . 2_566
C5 C4 C38 121.0(3) yes . . 2_566
C4 C5 C6 118.6(3) yes . . .
C4 C5 C70 120.9(3) yes . . 2_566
C6 C5 C70 120.5(3) yes . . 2_566
C1 C6 C5 122.2(3) yes . . .
C1 C7 C8 177.6(4) yes . . .
C7 C8 C9 175.0(4) yes . . .
C8 C9 C10 121.6(3) yes . . .
C8 C9 C14 119.4(3) yes . . .
C10 C9 C14 118.9(3) yes . . .
C9 C10 C11 120.5(3) yes . . .
C10 C11 C12 120.3(3) yes . . .
N1 C12 C11 121.0(3) yes . . .
N1 C12 C13 119.1(3) yes . . .
C11 C12 C13 119.9(3) yes . . .
C12 C13 C14 119.7(3) yes . . .
C9 C14 C13 120.6(3) yes . . .
N1 C15 C16 113.7(3) yes . . .
C15 C16 C17 110.5(4) yes . . .
C16 C17 C18 116.8(5) yes . . .
O1 C19 N1 121.0(4) yes . . .
O1 C19 C20 119.2(3) yes . . .
N1 C19 C20 119.6(3) yes . . .
C19 C20 C21 122.3(3) yes . . .
C19 C20 C25 118.4(3) yes . . .
C21 C20 C25 118.8(3) yes . . .
C20 C21 C22 120.7(3) yes . . .
C21 C22 C23 120.5(3) yes . . .
C22 C23 C24 118.7(3) yes . . .
C22 C23 C26 122.3(3) yes . . .
C24 C23 C26 118.5(3) yes . . .
C23 C24 C25 120.3(3) yes . . .
C20 C25 C24 120.9(3) yes . . .
O2 C26 N2 122.2(4) yes . . .
O2 C26 C23 119.5(3) yes . . .
N2 C26 C23 118.2(3) yes . . .
N2 C27 C28 112.9(3) yes . . .
C27 C28 C29 114.6(3) yes . . .
C28 C29 C30 114.6(4) yes . . .
N2 C31 C32 121.0(3) yes . . .
N2 C31 C36 119.3(3) yes . . .
C32 C31 C36 119.7(3) yes . . .
C31 C32 C33 120.8(3) yes . . .
C32 C33 C34 119.9(3) yes . . .
C33 C34 C35 118.9(3) yes . . .
C33 C34 C37 121.4(3) yes . . .
C35 C34 C37 119.5(3) yes . . .
C34 C35 C36 121.0(3) yes . . .
C31 C36 C35 119.7(3) yes . . .
C34 C37 C38 173.8(4) yes . . .
C4 C38 C37 173.9(4) yes 2_566 . .
C2 C39 C40 175.1(4) yes . . .
C39 C40 C41 176.4(4) yes . . .
C40 C41 C42 121.0(3) yes . . .
C40 C41 C46 120.8(3) yes . . .
C42 C41 C46 118.1(3) yes . . .
C41 C42 C43 120.7(3) yes . . .
C42 C43 C44 121.0(3) yes . . .
N3 C44 C43 121.8(3) yes . . .
N3 C44 C45 119.6(3) yes . . .
C43 C44 C45 118.4(3) yes . . .
C44 C45 C46 120.3(4) yes . . .
C41 C46 C45 121.4(3) yes . . .
N3 C47 C48 113.7(3) yes . . .
C47 C48 C49 111.4(3) yes . . .
C48 C49 C50 112.2(4) yes . . .
O3 C51 N3 121.3(3) yes . . .
O3 C51 C52 119.1(3) yes . . .
N3 C51 C52 119.5(3) yes . . .
C51 C52 C53 122.4(3) yes . . .
C51 C52 C57 118.1(3) yes . . .
C53 C52 C57 119.2(3) yes . . .
C52 C53 C54 119.8(3) yes . . .
C53 C54 C55 120.5(3) yes . . .
C54 C55 C56 119.3(3) yes . . .
C54 C55 C58 123.3(3) yes . . .
C56 C55 C58 117.3(3) yes . . .
C55 C56 C57 120.3(3) yes . . .
C52 C57 C56 120.8(3) yes . . .
O4 C58 N4 122.3(3) yes . . .
O4 C58 C55 120.3(3) yes . . .
N4 C58 C55 117.3(3) yes . . .
N4 C59 C60 112.0(3) yes . . .
C59 C60 C61 112.8(4) yes . . .
C60 C61 C62 113.5(5) yes . . .
N4 C63 C64 119.3(3) yes . . .
N4 C63 C68 120.8(3) yes . . .
C64 C63 C68 119.8(3) yes . . .
C63 C64 C65 120.1(3) yes . . .
C64 C65 C66 120.5(3) yes . . .
C65 C66 C67 118.7(3) yes . . .
C65 C66 C69 119.6(3) yes . . .
C67 C66 C69 121.6(3) yes . . .
C66 C67 C68 120.4(3) yes . . .
C63 C68 C67 120.4(3) yes . . .
C66 C69 C70 175.8(4) yes . . .
C5 C70 C69 175.8(4) yes 2_566 . .
O5 C72 O6 123.2(4) yes . . .
O5 C72 C71 124.7(4) yes . . .
O6 C72 C71 112.2(4) yes . . .
O6 C73 C74 109.4(4) yes . . .
Cl1 C75 Cl2 111.9(3) yes . . .
Cl3 C76 Cl3 118.1(6) yes . . 2_556
Cl3 C76 C76 66.7(5) yes . . 2_556
Cl3 C76 C76 51.4(4) yes 2_556 . 2_556
C2 C3 H3 119.305 no . . .
C4 C3 H3 119.317 no . . .
C1 C6 H6 118.891 no . . .
C5 C6 H6 118.894 no . . .
C9 C10 H10 119.747 no . . .
C11 C10 H10 119.727 no . . .
C10 C11 H11 119.821 no . . .
C12 C11 H11 119.830 no . . .
C12 C13 H13 120.155 no . . .
C14 C13 H13 120.156 no . . .
C9 C14 H14 119.678 no . . .
C13 C14 H14 119.677 no . . .
N1 C15 H15A 108.812 no . . .
N1 C15 H15B 108.821 no . . .
C16 C15 H15A 108.821 no . . .
C16 C15 H15B 108.825 no . . .
H15A C15 H15B 107.676 no . . .
C15 C16 H16A 109.545 no . . .
C15 C16 H16B 109.540 no . . .
C17 C16 H16A 109.548 no . . .
C17 C16 H16B 109.550 no . . .
H16A C16 H16B 108.101 no . . .
C16 C17 H17A 108.085 no . . .
C16 C17 H17B 108.082 no . . .
C18 C17 H17A 108.087 no . . .
C18 C17 H17B 108.089 no . . .
H17A C17 H17B 107.290 no . . .
C17 C18 H18A 109.469 no . . .
C17 C18 H18B 109.473 no . . .
C17 C18 H18C 109.480 no . . .
H18A C18 H18B 109.465 no . . .
H18A C18 H18C 109.475 no . . .
H18B C18 H18C 109.466 no . . .
C20 C21 H21 119.650 no . . .
C22 C21 H21 119.665 no . . .
C21 C22 H22 119.740 no . . .
C23 C22 H22 119.731 no . . .
C23 C24 H24 119.849 no . . .
C25 C24 H24 119.850 no . . .
C20 C25 H25 119.534 no . . .
C24 C25 H25 119.553 no . . .
N2 C27 H27A 109.010 no . . .
N2 C27 H27B 109.019 no . . .
C28 C27 H27A 109.015 no . . .
C28 C27 H27B 109.015 no . . .
H27A C27 H27B 107.802 no . . .
C27 C28 H28A 108.595 no . . .
C27 C28 H28B 108.602 no . . .
C29 C28 H28A 108.608 no . . .
C29 C28 H28B 108.611 no . . .
H28A C28 H28B 107.573 no . . .
C28 C29 H29A 108.615 no . . .
C28 C29 H29B 108.619 no . . .
C30 C29 H29A 108.613 no . . .
C30 C29 H29B 108.618 no . . .
H29A C29 H29B 107.575 no . . .
C29 C30 H30A 109.465 no . . .
C29 C30 H30B 109.468 no . . .
C29 C30 H30C 109.472 no . . .
H30A C30 H30B 109.475 no . . .
H30A C30 H30C 109.472 no . . .
H30B C30 H30C 109.475 no . . .
C31 C32 H32 119.585 no . . .
C33 C32 H32 119.594 no . . .
C32 C33 H33 120.051 no . . .
C34 C33 H33 120.052 no . . .
C34 C35 H35 119.518 no . . .
C36 C35 H35 119.516 no . . .
C31 C36 H36 120.141 no . . .
C35 C36 H36 120.143 no . . .
C41 C42 H42 119.665 no . . .
C43 C42 H42 119.679 no . . .
C42 C43 H43 119.482 no . . .
C44 C43 H43 119.495 no . . .
C44 C45 H45 119.834 no . . .
C46 C45 H45 119.825 no . . .
C41 C46 H46 119.307 no . . .
C45 C46 H46 119.305 no . . .
N3 C47 H47A 108.831 no . . .
N3 C47 H47B 108.833 no . . .
C48 C47 H47A 108.827 no . . .
C48 C47 H47B 108.827 no . . .
H47A C47 H47B 107.693 no . . .
C47 C48 H48A 109.362 no . . .
C47 C48 H48B 109.361 no . . .
C49 C48 H48A 109.356 no . . .
C49 C48 H48B 109.362 no . . .
H48A C48 H48B 107.983 no . . .
C48 C49 H49A 109.164 no . . .
C48 C49 H49B 109.158 no . . .
C50 C49 H49A 109.164 no . . .
C50 C49 H49B 109.153 no . . .
H49A C49 H49B 107.880 no . . .
C49 C50 H50A 109.468 no . . .
C49 C50 H50B 109.473 no . . .
C49 C50 H50C 109.469 no . . .
H50A C50 H50B 109.466 no . . .
H50A C50 H50C 109.472 no . . .
H50B C50 H50C 109.479 no . . .
C52 C53 H53 120.086 no . . .
C54 C53 H53 120.089 no . . .
C53 C54 H54 119.726 no . . .
C55 C54 H54 119.733 no . . .
C55 C56 H56 119.864 no . . .
C57 C56 H56 119.877 no . . .
C52 C57 H57 119.582 no . . .
C56 C57 H57 119.583 no . . .
N4 C59 H59A 109.196 no . . .
N4 C59 H59B 109.203 no . . .
C60 C59 H59A 109.207 no . . .
C60 C59 H59B 109.201 no . . .
H59A C59 H59B 107.907 no . . .
C59 C60 H60A 109.021 no . . .
C59 C60 H60B 109.032 no . . .
C61 C60 H60A 109.029 no . . .
C61 C60 H60B 109.022 no . . .
H60A C60 H60B 107.802 no . . .
C60 C61 H61A 108.878 no . . .
C60 C61 H61B 108.880 no . . .
C62 C61 H61A 108.876 no . . .
C62 C61 H61B 108.874 no . . .
H61A C61 H61B 107.716 no . . .
C61 C62 H62A 109.471 no . . .
C61 C62 H62B 109.472 no . . .
C61 C62 H62C 109.477 no . . .
H62A C62 H62B 109.473 no . . .
H62A C62 H62C 109.466 no . . .
H62B C62 H62C 109.468 no . . .
C63 C64 H64 119.943 no . . .
C65 C64 H64 119.942 no . . .
C64 C65 H65 119.742 no . . .
C66 C65 H65 119.742 no . . .
C66 C67 H67 119.804 no . . .
C68 C67 H67 119.816 no . . .
C63 C68 H68 119.791 no . . .
C67 C68 H68 119.774 no . . .
C72 C71 H71A 109.473 no . . .
C72 C71 H71B 109.471 no . . .
C72 C71 H71C 109.476 no . . .
H71A C71 H71B 109.468 no . . .
H71A C71 H71C 109.467 no . . .
H71B C71 H71C 109.472 no . . .
O6 C73 H73A 109.794 no . . .
O6 C73 H73B 109.796 no . . .
C74 C73 H73A 109.785 no . . .
C74 C73 H73B 109.787 no . . .
H73A C73 H73B 108.244 no . . .
C73 C74 H74A 109.468 no . . .
C73 C74 H74B 109.473 no . . .
C73 C74 H74C 109.468 no . . .
H74A C74 H74B 109.471 no . . .
H74A C74 H74C 109.475 no . . .
H74B C74 H74C 109.472 no . . .
Cl1 C75 H75A 109.248 no . . .
Cl1 C75 H75B 109.242 no . . .
Cl2 C75 H75A 109.242 no . . .
Cl2 C75 H75B 109.240 no . . .
H75A C75 H75B 107.926 no . . .
Cl3 C76 H76A 100.3(6) no . . .
Cl3 C76 H76B 100.6(7) no . . .
Cl3 C76 H76A 114.9(7) no 2_556 . .
Cl3 C76 H76B 115.3(6) no 2_556 . .
C76 C76 H76A 126.6(8) no 2_556 . .
C76 C76 H76B 127.5(7) no 2_556 . .
H76A C76 H76B 105.4(9) 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
C76 Cl3 C76 Cl3 0.0(5) no . . 2_556 2_556
C76 Cl3 C76 C76 0.0(4) no . . 2_556 .
C76 Cl3 C76 Cl3 0.0(4) no 2_556 . . 2_556
C76 Cl3 C76 C76 0.0(3) no 2_556 . . 2_556
C72 O6 C73 C74 -173.8(3) no . . . .
C73 O6 C72 O5 -1.9(5) no . . . .
C73 O6 C72 C71 178.1(3) no . . . .
C12 N1 C15 C16 -80.3(3) no . . . .
C15 N1 C12 C11 124.2(3) no . . . .
C15 N1 C12 C13 -53.7(4) no . . . .
C12 N1 C19 O1 161.5(3) no . . . .
C12 N1 C19 C20 -24.8(4) no . . . .
C19 N1 C12 C11 -43.1(5) no . . . .
C19 N1 C12 C13 139.0(3) no . . . .
C15 N1 C19 O1 -6.0(4) no . . . .
C15 N1 C19 C20 167.8(3) no . . . .
C19 N1 C15 C16 87.8(4) no . . . .
C26 N2 C27 C28 -103.4(3) no . . . .
C27 N2 C26 O2 1.5(4) no . . . .
C27 N2 C26 C23 -176.1(2) no . . . .
C26 N2 C31 C32 55.0(4) no . . . .
C26 N2 C31 C36 -124.7(3) no . . . .
C31 N2 C26 O2 -172.4(3) no . . . .
C31 N2 C26 C23 10.0(4) no . . . .
C27 N2 C31 C32 -119.0(3) no . . . .
C27 N2 C31 C36 61.2(3) no . . . .
C31 N2 C27 C28 70.9(3) no . . . .
C44 N3 C47 C48 65.8(3) no . . . .
C47 N3 C44 C43 -130.6(3) no . . . .
C47 N3 C44 C45 44.1(4) no . . . .
C44 N3 C51 O3 -147.2(3) no . . . .
C44 N3 C51 C52 36.4(4) no . . . .
C51 N3 C44 C43 27.0(4) no . . . .
C51 N3 C44 C45 -158.2(3) no . . . .
C47 N3 C51 O3 10.7(4) no . . . .
C47 N3 C51 C52 -165.7(3) no . . . .
C51 N3 C47 C48 -93.3(3) no . . . .
C58 N4 C59 C60 96.3(3) no . . . .
C59 N4 C58 O4 -1.8(4) no . . . .
C59 N4 C58 C55 175.0(3) no . . . .
C58 N4 C63 C64 130.0(3) no . . . .
C58 N4 C63 C68 -52.9(4) no . . . .
C63 N4 C58 O4 161.3(3) no . . . .
C63 N4 C58 C55 -21.9(4) no . . . .
C59 N4 C63 C64 -66.8(4) no . . . .
C59 N4 C63 C68 110.3(3) no . . . .
C63 N4 C59 C60 -67.7(3) no . . . .
C2 C1 C6 C5 -0.1(5) no . . . .
C6 C1 C2 C3 -1.5(5) no . . . .
C6 C1 C2 C39 173.6(3) no . . . .
C7 C1 C2 C3 -178.5(3) no . . . .
C7 C1 C2 C39 -3.4(5) no . . . .
C7 C1 C6 C5 177.0(3) no . . . .
C1 C2 C3 C4 2.4(5) no . . . .
C39 C2 C3 C4 -172.9(3) no . . . .
C2 C3 C4 C5 -1.7(5) no . . . .
C2 C3 C4 C38 172.3(3) no . . . 2_566
C3 C4 C5 C6 0.2(5) no . . . .
C3 C4 C5 C70 176.2(3) no . . . 2_566
C38 C4 C5 C6 -173.7(3) no 2_566 . . .
C38 C4 C5 C70 2.3(5) no 2_566 . . 2_566
C4 C5 C6 C1 0.7(5) no . . . .
C70 C5 C6 C1 -175.3(3) no 2_566 . . .
C8 C9 C10 C11 174.0(3) no . . . .
C8 C9 C14 C13 -175.3(3) no . . . .
C10 C9 C14 C13 1.4(5) no . . . .
C14 C9 C10 C11 -2.5(5) no . . . .
C9 C10 C11 C12 2.0(5) no . . . .
C10 C11 C12 N1 -178.2(3) no . . . .
C10 C11 C12 C13 -0.4(5) no . . . .
N1 C12 C13 C14 177.1(3) no . . . .
C11 C12 C13 C14 -0.8(5) no . . . .
C12 C13 C14 C9 0.3(6) no . . . .
N1 C15 C16 C17 -177.3(3) no . . . .
C15 C16 C17 C18 -177.0(4) no . . . .
O1 C19 C20 C21 136.6(3) no . . . .
O1 C19 C20 C25 -35.4(4) no . . . .
N1 C19 C20 C21 -37.3(4) no . . . .
N1 C19 C20 C25 150.7(3) no . . . .
C19 C20 C21 C22 -172.6(3) no . . . .
C19 C20 C25 C24 172.8(3) no . . . .
C21 C20 C25 C24 0.6(4) no . . . .
C25 C20 C21 C22 -0.7(4) no . . . .
C20 C21 C22 C23 0.9(4) no . . . .
C21 C22 C23 C24 -0.9(4) no . . . .
C21 C22 C23 C26 171.6(3) no . . . .
C22 C23 C24 C25 0.8(4) no . . . .
C22 C23 C26 O2 -125.1(3) no . . . .
C22 C23 C26 N2 52.6(4) no . . . .
C24 C23 C26 O2 47.4(4) no . . . .
C24 C23 C26 N2 -134.9(3) no . . . .
C26 C23 C24 C25 -172.0(3) no . . . .
C23 C24 C25 C20 -0.6(4) no . . . .
N2 C27 C28 C29 67.3(4) no . . . .
C27 C28 C29 C30 67.5(5) no . . . .
N2 C31 C32 C33 -179.6(3) no . . . .
N2 C31 C36 C35 179.9(3) no . . . .
C32 C31 C36 C35 0.2(5) no . . . .
C36 C31 C32 C33 0.2(5) no . . . .
C31 C32 C33 C34 -0.4(5) no . . . .
C32 C33 C34 C35 0.2(5) no . . . .
C32 C33 C34 C37 -175.7(3) no . . . .
C33 C34 C35 C36 0.1(5) no . . . .
C37 C34 C35 C36 176.1(3) no . . . .
C34 C35 C36 C31 -0.3(5) no . . . .
C40 C41 C42 C43 -174.0(3) no . . . .
C40 C41 C46 C45 175.5(3) no . . . .
C42 C41 C46 C45 -1.4(5) no . . . .
C46 C41 C42 C43 2.9(5) no . . . .
C41 C42 C43 C44 -2.3(5) no . . . .
C42 C43 C44 N3 174.9(3) no . . . .
C42 C43 C44 C45 0.1(5) no . . . .
N3 C44 C45 C46 -173.5(3) no . . . .
C43 C44 C45 C46 1.4(5) no . . . .
C44 C45 C46 C41 -0.8(5) no . . . .
N3 C47 C48 C49 164.5(3) no . . . .
C47 C48 C49 C50 -73.4(4) no . . . .
O3 C51 C52 C53 -142.7(3) no . . . .
O3 C51 C52 C57 31.3(4) no . . . .
N3 C51 C52 C53 33.8(4) no . . . .
N3 C51 C52 C57 -152.1(3) no . . . .
C51 C52 C53 C54 176.1(2) no . . . .
C51 C52 C57 C56 -176.2(2) no . . . .
C53 C52 C57 C56 -1.9(4) no . . . .
C57 C52 C53 C54 2.1(4) no . . . .
C52 C53 C54 C55 -0.0(4) no . . . .
C53 C54 C55 C56 -2.3(4) no . . . .
C53 C54 C55 C58 -177.4(3) no . . . .
C54 C55 C56 C57 2.6(4) no . . . .
C54 C55 C58 O4 129.6(3) no . . . .
C54 C55 C58 N4 -47.3(4) no . . . .
C56 C55 C58 O4 -45.6(4) no . . . .
C56 C55 C58 N4 137.6(3) no . . . .
C58 C55 C56 C57 177.9(2) no . . . .
C55 C56 C57 C52 -0.5(4) no . . . .
N4 C59 C60 C61 -168.6(3) no . . . .
C59 C60 C61 C62 81.5(5) no . . . .
N4 C63 C64 C65 177.4(3) no . . . .
N4 C63 C68 C67 -178.0(3) no . . . .
C64 C63 C68 C67 -0.9(5) no . . . .
C68 C63 C64 C65 0.3(5) no . . . .
C63 C64 C65 C66 0.2(5) no . . . .
C64 C65 C66 C67 -0.0(5) no . . . .
C64 C65 C66 C69 -176.8(3) no . . . .
C65 C66 C67 C68 -0.6(5) no . . . .
C69 C66 C67 C68 176.1(3) no . . . .
C66 C67 C68 C63 1.1(5) no . . . .
Cl3 C76 C76 Cl3 180(356873) no . . 2_556 2_556
Cl3 C76 C76 Cl3 0.00(6) no . . 2_556 .
Cl3 C76 C76 Cl3 0.00(6) no 2_556 . 2_556 2_556
Cl3 C76 C76 Cl3 -180(355399) no 2_556 . 2_556 .

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 C12 3.577(4) no . .
O1 C15 2.705(5) no . .
O1 C16 3.281(6) no . .
O1 C21 3.534(5) no . .
O1 C25 2.848(5) no . .
O2 C22 3.484(5) no . .
O2 C24 2.917(5) no . .
O2 C27 2.766(4) no . .
O2 C29 3.438(5) no . .
O2 C30 3.412(5) no . .
O2 C31 3.590(4) no . .
O3 C44 3.522(4) no . .
O3 C47 2.688(5) no . .
O3 C48 3.334(5) no . .
O3 C53 3.559(4) no . .
O3 C57 2.815(5) no . .
O4 C54 3.505(4) no . .
O4 C56 2.895(4) no . .
O4 C59 2.725(5) no . .
O4 C60 3.488(6) no . .
O4 C63 3.557(4) no . .
O5 C73 2.627(6) no . .
N1 C21 3.020(5) no . .
N2 C22 3.085(5) no . .
N2 C24 3.597(5) no . .
N2 C29 3.109(5) no . .
N3 C53 3.002(5) no . .
N4 C54 3.043(5) no . .
N4 C56 3.592(5) no . .
C1 C4 2.821(4) no . .
C1 C4 3.581(5) no . 2_566
C1 C40 3.586(4) no . .
C2 C5 2.814(4) no . .
C2 C5 3.598(5) no . 2_566
C2 C8 3.577(5) no . .
C3 C6 2.773(4) no . .
C3 C6 3.563(5) no . 2_566
C3 C37 3.513(4) no . 2_566
C3 C40 3.492(4) no . .
C4 C69 3.573(4) no . 2_566
C5 C37 3.577(5) no . 2_566
C6 C8 3.520(4) no . .
C6 C69 3.526(4) no . 2_566
C7 C10 3.580(5) no . .
C7 C14 3.529(5) no . .
C7 C39 2.897(4) no . .
C9 C12 2.785(5) no . .
C10 C13 2.770(5) no . .
C11 C14 2.761(4) no . .
C11 C19 3.031(5) no . .
C11 C20 3.108(5) no . .
C11 C21 3.284(5) no . .
C12 C16 3.250(6) no . .
C12 C20 2.956(5) no . .
C12 C21 3.047(5) no . .
C13 C15 3.042(5) no . .
C16 C19 3.257(7) no . .
C20 C23 2.802(5) no . .
C21 C24 2.775(5) no . .
C22 C25 2.770(5) no . .
C22 C31 3.046(5) no . .
C22 C32 3.325(4) no . .
C23 C31 2.870(5) no . .
C23 C32 3.062(4) no . .
C26 C28 3.417(5) no . .
C26 C29 3.508(5) no . .
C26 C32 3.089(5) no . .
C26 C36 3.545(5) no . .
C27 C30 3.154(5) no . .
C27 C32 3.545(5) no . .
C27 C36 3.069(5) no . .
C28 C31 3.131(5) no . .
C31 C34 2.784(5) no . .
C32 C35 2.756(4) no . .
C33 C36 2.776(5) no . .
C33 C38 3.594(4) no . .
C35 C38 3.508(5) no . .
C38 C70 2.885(4) no . .
C39 C42 3.568(4) no . .
C39 C46 3.538(5) no . .
C41 C44 2.806(4) no . .
C42 C45 2.762(5) no . .
C43 C46 2.755(5) no . .
C43 C51 2.944(4) no . .
C43 C52 3.028(4) no . .
C43 C53 3.250(4) no . .
C44 C48 3.103(5) no . .
C44 C52 2.982(5) no . .
C44 C53 3.124(5) no . .
C45 C47 2.962(5) no . .
C45 C48 3.562(6) no . .
C47 C50 3.138(6) no . .
C48 C51 3.303(6) no . .
C52 C55 2.790(5) no . .
C53 C56 2.779(5) no . .
C54 C57 2.771(5) no . .
C54 C63 3.062(5) no . .
C54 C68 3.471(5) no . .
C55 C63 2.866(5) no . .
C55 C68 3.123(4) no . .
C58 C60 3.332(6) no . .
C58 C64 3.564(4) no . .
C58 C68 3.060(4) no . .
C59 C62 3.241(7) no . .
C59 C64 3.107(5) no . .
C59 C68 3.479(5) no . .
C60 C63 3.091(6) no . .
C60 C68 3.595(6) no . .
C63 C66 2.789(4) no . .
C64 C67 2.778(5) no . .
C65 C68 2.773(5) no . .
C65 C70 3.518(4) no . .
C67 C70 3.592(4) no . .
C72 C74 3.574(6) no . .
Cl2 Cl2 3.470(3) no . 2_565
Cl3 C34 3.492(4) no . 2_556
Cl3 C35 3.556(4) no . 2_556
Cl3 C66 3.494(4) no . .
O1 C25 3.333(4) no . 2_655
O1 C53 3.213(4) no . 1_655
O1 C54 3.327(4) no . 1_655
O2 C36 3.567(4) no . 2_656
O3 C32 3.187(4) no . 2_555
O3 C33 3.169(4) no . 2_555
O3 C67 3.540(4) no . 2_555
O4 C11 3.479(5) no . 2_555
O4 C16 3.479(5) no . 2_555
O4 C75 3.281(5) no . 2_555
O5 C21 3.424(4) no . 1_455
C10 C75 3.597(6) no . .
C11 O4 3.479(5) no . 2_555
C16 O4 3.479(5) no . 2_555
C21 O5 3.424(4) no . 1_655
C25 O1 3.333(4) no . 2_655
C32 O3 3.187(4) no . 2_555
C33 O3 3.169(4) no . 2_555
C33 C76 3.510(10) no . .
C34 Cl3 3.492(4) no . 2_556
C34 C76 3.595(9) no . .
C35 Cl3 3.556(4) no . 2_556
C36 O2 3.567(4) no . 2_656
C40 C71 3.541(5) no . .
C43 C56 3.480(5) no . 2_555
C53 O1 3.213(4) no . 1_455
C54 O1 3.327(4) no . 1_455
C56 C43 3.480(5) no . 2_555
C66 Cl3 3.494(4) no . .
C67 O3 3.540(4) no . 2_555
C71 C40 3.541(5) no . .
C75 O4 3.281(5) no . 2_555
C75 C10 3.597(6) no . .
C76 C33 3.510(10) no . .
C76 C34 3.595(9) no . .
O1 H15B 2.4145 no . .
O1 H16B 2.8318 no . .
O1 H25 2.6362 no . .
O2 H24 2.7724 no . .
O2 H27A 3.5647 no . .
O2 H27B 2.3701 no . .
O2 H29B 2.9592 no . .
O2 H30B 2.6810 no . .
O3 H43 3.5862 no . .
O3 H47A 3.5801 no . .
O3 H47B 2.3588 no . .
O3 H48B 2.9488 no . .
O3 H50A 3.3269 no . .
O3 H57 2.5706 no . .
O4 H56 2.7012 no . .
O4 H59A 2.3569 no . .
O4 H59B 3.5775 no . .
O4 H60A 3.1389 no . .
O5 H71A 2.6782 no . .
O5 H71B 2.6634 no . .
O5 H71C 3.1395 no . .
O5 H73A 2.5317 no . .
O5 H73B 2.6588 no . .
O6 H71A 2.9651 no . .
O6 H71B 2.9823 no . .
O6 H71C 2.3333 no . .
O6 H74A 2.5388 no . .
O6 H74B 2.5718 no . .
O6 H74C 3.2142 no . .
N1 H11 2.6268 no . .
N1 H13 2.6028 no . .
N1 H16A 2.7183 no . .
N1 H16B 2.6797 no . .
N1 H21 2.7720 no . .
N2 H22 2.9008 no . .
N2 H28A 3.3220 no . .
N2 H28B 2.6522 no . .
N2 H29B 2.7594 no . .
N2 H30B 3.5409 no . .
N2 H32 2.6225 no . .
N2 H36 2.6053 no . .
N3 H43 2.6280 no . .
N3 H45 2.6213 no . .
N3 H48A 2.8257 no . .
N3 H48B 2.6131 no . .
N3 H53 2.7599 no . .
N4 H54 2.8592 no . .
N4 H60A 2.6104 no . .
N4 H60B 2.7699 no . .
N4 H64 2.5979 no . .
N4 H68 2.6250 no . .
C1 H3 3.2839 no . .
C2 H6 3.2637 no . .
C4 H6 3.2867 no . .
C5 H3 3.2867 no . .
C6 H3 3.5500 no . 2_566
C7 H6 2.5907 no . .
C7 H10 3.5661 no . .
C7 H14 3.4711 no . .
C8 H6 3.4547 no . .
C8 H10 2.6464 no . .
C8 H14 2.6163 no . .
C9 H11 3.2577 no . .
C9 H13 3.2744 no . .
C10 H14 3.2511 no . .
C11 H13 3.2528 no . .
C11 H16A 3.5227 no . .
C11 H21 3.1717 no . .
C12 H10 3.2522 no . .
C12 H14 3.2543 no . .
C12 H15A 2.6273 no . .
C12 H15B 3.3033 no . .
C12 H16A 3.0148 no . .
C12 H16B 3.5758 no . .
C12 H21 2.6404 no . .
C13 H11 3.2521 no . .
C13 H15A 2.6651 no . .
C13 H21 3.0399 no . .
C14 H10 3.2535 no . .
C15 H13 2.8664 no . .
C15 H17A 2.6361 no . .
C15 H17B 2.6791 no . .
C16 H18A 2.7829 no . .
C16 H18B 2.7423 no . .
C16 H18C 3.3832 no . .
C17 H15A 2.6793 no . .
C17 H15B 2.6379 no . .
C18 H16A 2.7617 no . .
C18 H16B 2.8004 no . .
C19 H11 2.8175 no . .
C19 H15A 3.2113 no . .
C19 H15B 2.5336 no . .
C19 H16B 3.0321 no . .
C19 H21 2.7097 no . .
C19 H25 2.6199 no . .
C20 H11 2.8223 no . .
C20 H22 3.2650 no . .
C20 H24 3.2670 no . .
C21 H11 3.3276 no . .
C21 H25 3.2597 no . .
C22 H24 3.2721 no . .
C22 H32 3.4610 no . .
C23 H21 3.2698 no . .
C23 H25 3.2650 no . .
C23 H32 2.8641 no . .
C24 H22 3.2696 no . .
C24 H32 3.3085 no . .
C25 H11 3.4370 no . .
C25 H21 3.2589 no . .
C26 H22 2.7177 no . .
C26 H24 2.6312 no . .
C26 H27A 3.1622 no . .
C26 H27B 2.5100 no . .
C26 H29B 2.9178 no . .
C26 H30B 3.4269 no . .
C26 H32 2.9369 no . .
C27 H29A 3.3705 no . .
C27 H29B 2.6987 no . .
C27 H30A 3.4936 no . .
C27 H30B 2.8489 no . .
C27 H36 2.9280 no . .
C28 H30A 2.7346 no . .
C28 H30B 2.7342 no . .
C28 H30C 3.3561 no . .
C29 H27A 3.3708 no . .
C29 H27B 2.7075 no . .
C30 H27B 2.8100 no . .
C30 H28A 2.6857 no . .
C30 H28B 3.3532 no . .
C31 H22 2.7393 no . .
C31 H27A 2.6423 no . .
C31 H27B 3.2949 no . .
C31 H28B 2.8020 no . .
C31 H29B 3.5276 no . .
C31 H33 3.2569 no . .
C31 H35 3.2499 no . .
C32 H22 3.3217 no . .
C32 H28B 3.2249 no . .
C32 H36 3.2531 no . .
C33 H35 3.2581 no . .
C34 H32 3.2593 no . .
C34 H36 3.2679 no . .
C35 H33 3.2608 no . .
C36 H22 2.9790 no . .
C36 H27A 2.7450 no . .
C36 H28B 3.4601 no . .
C36 H32 3.2509 no . .
C37 H3 3.4616 no . 2_566
C37 H33 2.6520 no . .
C37 H35 2.6036 no . .
C38 H3 2.5909 no . 2_566
C38 H33 3.5926 no . .
C38 H35 3.4386 no . .
C39 H3 2.5845 no . .
C39 H42 3.5481 no . .
C39 H46 3.4893 no . .
C40 H3 3.4215 no . .
C40 H42 2.6335 no . .
C40 H46 2.6258 no . .
C41 H43 3.2651 no . .
C41 H45 3.2623 no . .
C42 H46 3.2465 no . .
C43 H45 3.2516 no . .
C43 H53 3.2112 no . .
C44 H42 3.2573 no . .
C44 H46 3.2633 no . .
C44 H47A 2.6763 no . .
C44 H47B 3.2949 no . .
C44 H48A 2.9500 no . .
C44 H48B 3.2274 no . .
C44 H53 2.7748 no . .
C45 H43 3.2538 no . .
C45 H47A 2.6626 no . .
C45 H48A 3.1342 no . .
C45 H53 3.4191 no . .
C46 H42 3.2486 no . .
C47 H45 2.7620 no . .
C47 H49A 2.6203 no . .
C47 H49B 3.3489 no . .
C47 H50A 2.8173 no . .
C47 H50B 3.5204 no . .
C48 H45 3.5398 no . .
C48 H50A 2.7067 no . .
C48 H50B 2.7203 no . .
C48 H50C 3.3568 no . .
C49 H47A 2.8101 no . .
C49 H47B 2.5855 no . .
C50 H47B 2.7317 no . .
C50 H48A 3.3508 no . .
C50 H48B 2.6328 no . .
C51 H43 2.6640 no . .
C51 H47A 3.1723 no . .
C51 H47B 2.4761 no . .
C51 H48B 3.0585 no . .
C51 H53 2.7176 no . .
C51 H57 2.6066 no . .
C52 H43 2.5875 no . .
C52 H54 3.2710 no . .
C52 H56 3.2581 no . .
C53 H43 3.1119 no . .
C53 H57 3.2681 no . .
C54 H56 3.2646 no . .
C55 H53 3.2674 no . .
C55 H57 3.2586 no . .
C55 H68 2.9520 no . .
C56 H54 3.2643 no . .
C56 H68 3.3324 no . .
C57 H43 3.1565 no . .
C57 H53 3.2684 no . .
C58 H54 2.7174 no . .
C58 H56 2.6033 no . .
C58 H59A 2.4905 no . .
C58 H59B 3.1718 no . .
C58 H60A 3.0970 no . .
C58 H68 2.8902 no . .
C59 H61A 3.3404 no . .
C59 H61B 2.5813 no . .
C59 H62B 2.9525 no . .
C59 H64 3.0155 no . .
C60 H62A 2.7031 no . .
C60 H62B 2.6868 no . .
C60 H62C 3.3250 no . .
C60 H68 3.5563 no . .
C61 H59A 2.6477 no . .
C61 H59B 2.8073 no . .
C62 H59A 2.9165 no . .
C62 H60A 2.5629 no . .
C62 H60B 3.2995 no . .
C63 H54 2.8190 no . .
C63 H59A 3.2863 no . .
C63 H59B 2.6553 no . .
C63 H60A 3.2622 no . .
C63 H60B 2.8859 no . .
C63 H65 3.2552 no . .
C63 H67 3.2566 no . .
C64 H54 3.0425 no . .
C64 H59B 2.8186 no . .
C64 H60B 3.5154 no . .
C64 H68 3.2624 no . .
C65 H67 3.2745 no . .
C66 H64 3.2730 no . .
C66 H68 3.2664 no . .
C67 H65 3.2737 no . .
C68 H54 3.5452 no . .
C68 H60A 3.4700 no . .
C68 H60B 3.2370 no . .
C68 H64 3.2634 no . .
C69 H6 3.4731 no . 2_566
C69 H65 2.6158 no . .
C69 H67 2.6540 no . .
C70 H6 2.6056 no . 2_566
C70 H65 3.4575 no . .
C70 H67 3.5858 no . .
C72 H73A 2.5598 no . .
C72 H73B 2.6389 no . .
H3 H6 3.5268 no . 2_566
H10 H11 2.3291 no . .
H10 H33 3.3682 no . .
H10 H42 3.4172 no . .
H11 H21 3.4724 no . .
H13 H14 2.3327 no . .
H13 H15A 2.2647 no . .
H13 H15B 3.5052 no . .
H13 H21 3.2553 no . .
H15A H16A 2.3309 no . .
H15A H16B 2.8403 no . .
H15A H17A 2.4437 no . .
H15A H17B 2.9821 no . .
H15B H16A 2.8399 no . .
H15B H16B 2.3623 no . .
H15B H17A 2.8529 no . .
H15B H17B 2.4452 no . .
H16A H17A 2.4081 no . .
H16A H17B 2.8763 no . .
H16A H18A 2.6286 no . .
H16A H18B 3.0130 no . .
H16B H17A 2.8756 no . .
H16B H17B 2.3745 no . .
H16B H18A 3.1365 no . .
H16B H18B 2.6260 no . .
H17A H18A 2.2846 no . .
H17A H18B 2.8018 no . .
H17A H18C 2.2943 no . .
H17B H18A 2.8006 no . .
H17B H18B 2.3188 no . .
H17B H18C 2.2614 no . .
H21 H22 2.3144 no . .
H22 H36 3.1580 no . .
H24 H25 2.3257 no . .
H24 H32 3.4528 no . .
H27A H28A 2.2978 no . .
H27A H28B 2.3933 no . .
H27A H36 2.3639 no . .
H27B H28A 2.3976 no . .
H27B H28B 2.8576 no . .
H27B H29B 2.9134 no . .
H27B H30A 3.1287 no . .
H27B H30B 2.2542 no . .
H28A H29A 2.3750 no . .
H28A H29B 2.8411 no . .
H28A H30A 2.5233 no . .
H28A H30B 2.9662 no . .
H28A H30C 3.5777 no . .
H28B H29A 2.2727 no . .
H28B H29B 2.3751 no . .
H28B H30A 3.5806 no . .
H28B H32 3.3288 no . .
H29A H30A 2.3470 no . .
H29A H30B 2.8401 no . .
H29A H30C 2.3291 no . .
H29B H30A 2.8402 no . .
H29B H30B 2.3476 no . .
H29B H30C 2.3288 no . .
H29B H32 3.1078 no . .
H32 H33 2.3262 no . .
H33 H67 3.0281 no . .
H35 H36 2.3248 no . .
H42 H43 2.3237 no . .
H42 H67 3.2110 no . .
H43 H53 3.3434 no . .
H43 H57 3.4100 no . .
H45 H46 2.3072 no . .
H45 H47A 2.1724 no . .
H45 H47B 3.5788 no . .
H45 H48A 3.1870 no . .
H47A H48A 2.2940 no . .
H47A H48B 2.8545 no . .
H47A H49A 2.5737 no . .
H47A H50A 3.3582 no . .
H47B H48A 2.8533 no . .
H47B H48B 2.4682 no . .
H47B H49A 2.6627 no . .
H47B H49B 3.5401 no . .
H47B H50A 2.1449 no . .
H47B H50B 3.1843 no . .
H47B H50C 3.5372 no . .
H48A H49A 2.4441 no . .
H48A H49B 2.2872 no . .
H48A H50B 3.5461 no . .
H48B H49A 2.8619 no . .
H48B H49B 2.4463 no . .
H48B H50A 2.8626 no . .
H48B H50B 2.4679 no . .
H48B H50C 3.5470 no . .
H49A H50A 2.3661 no . .
H49A H50B 2.8519 no . .
H49A H50C 2.3428 no . .
H49B H50A 2.8522 no . .
H49B H50B 2.3555 no . .
H49B H50C 2.3532 no . .
H53 H54 2.3304 no . .
H54 H64 3.1086 no . .
H56 H57 2.3173 no . .
H56 H68 3.4407 no . .
H59A H60A 2.4614 no . .
H59A H60B 2.8747 no . .
H59A H61A 3.5963 no . .
H59A H61B 2.6531 no . .
H59A H62A 3.4034 no . .
H59A H62B 2.3587 no . .
H59B H60A 2.8742 no . .
H59B H60B 2.3336 no . .
H59B H61A 3.5544 no . .
H59B H61B 2.5273 no . .
H59B H62B 3.4999 no . .
H59B H64 2.5007 no . .
H60A H61A 2.4611 no . .
H60A H61B 2.8234 no . .
H60A H62A 2.4152 no . .
H60A H62B 2.7611 no . .
H60A H62C 3.4884 no . .
H60A H68 3.1723 no . .
H60B H61A 2.2112 no . .
H60B H61B 2.4594 no . .
H60B H62A 3.4704 no . .
H60B H68 3.3450 no . .
H61A H62A 2.3300 no . .
H61A H62B 2.8318 no . .
H61A H62C 2.3272 no . .
H61B H62A 2.8314 no . .
H61B H62B 2.3431 no . .
H61B H62C 2.3144 no . .
H64 H65 2.3237 no . .
H67 H68 2.3193 no . .
H73A H74A 2.3122 no . .
H73A H74B 2.8024 no . .
H73A H74C 2.2809 no . .
H73B H74A 2.8026 no . .
H73B H74B 2.2872 no . .
H73B H74C 2.3057 no . .
H76A H76A 3.3501(15) no . 2_556
H76A H76B 2.9639(11) no . 2_556
H76B H76B 3.3485(13) no . 2_556
Cl1 H17A 3.4327 no . 2_665
Cl1 H17B 3.1709 no . 2_665
Cl1 H18C 2.9238 no . 2_665
Cl1 H30C 3.1093 no . 1_565
Cl1 H45 3.2771 no . 2_565
Cl1 H47A 3.1316 no . 2_565
Cl1 H49A 3.5957 no . 2_565
Cl2 H46 3.5623 no . 2_565
Cl2 H48A 2.9595 no . .
Cl3 H28B 3.2284 no . 2_556
Cl3 H50A 3.5669 no . 1_556
Cl3 H50B 3.2339 no . 2_555
O1 H24 3.4975 no . 2_655
O1 H25 2.4518 no . 2_655
O1 H53 2.5393 no . 1_655
O1 H54 2.7715 no . 1_655
O1 H71A 3.5412 no . 1_655
O2 H18B 3.1906 no . 2_655
O2 H36 2.6565 no . 2_656
O2 H59B 2.6700 no . 1_655
O2 H64 3.1645 no . 1_655
O3 H32 2.5960 no . 2_555
O3 H33 2.5661 no . 2_555
O3 H67 2.8381 no . 2_555
O3 H68 3.0914 no . 2_555
O3 H76A 3.426(3) no . 2_555
O4 H11 3.1710 no . 2_555
O4 H16A 2.7772 no . 2_555
O4 H16B 3.2638 no . 2_555
O4 H75B 2.3371 no . 2_555
O5 H6 2.9236 no . 2_566
O5 H21 2.6453 no . 1_455
O5 H22 3.5233 no . 1_455
O5 H28A 2.7443 no . 2_556
O5 H30A 2.9815 no . 2_556
O5 H65 3.0972 no . .
O6 H3 3.1749 no . .
O6 H6 3.1786 no . 2_566
O6 H13 2.9358 no . 1_455
O6 H62C 2.9149 no . 1_565
N1 H71A 2.8093 no . 1_655
N2 H27A 3.4185 no . 2_656
N2 H36 3.3207 no . 2_656
C1 H29A 3.5770 no . 1_565
C1 H49A 3.4331 no . 2_565
C2 H49A 3.3792 no . 2_565
C2 H49B 3.3967 no . 2_565
C3 H49B 3.2750 no . 2_565
C3 H50C 3.2191 no . 2_565
C3 H61A 3.2702 no . 1_565
C4 H50C 2.7482 no . 2_565
C5 H50C 2.9028 no . 2_565
C6 H29A 3.2001 no . 1_565
C6 H30A 3.5518 no . 1_565
C6 H50C 3.4733 no . 2_565
C6 H73B 3.4891 no . 2_566
C7 H30A 3.5233 no . 1_565
C7 H73B 3.1086 no . 2_566
C7 H75A 3.4225 no . .
C8 H30A 3.5594 no . 1_565
C8 H30C 3.5799 no . 1_565
C8 H73B 3.0080 no . 2_566
C8 H75A 3.1391 no . .
C9 H73B 3.5107 no . 2_566
C9 H74C 3.5840 no . 2_566
C9 H75A 3.3119 no . .
C9 H75B 3.5450 no . .
C10 H75A 3.2440 no . .
C10 H75B 3.1672 no . .
C11 H75B 3.4718 no . .
C12 H71A 3.4893 no . 1_655
C13 H18C 3.5924 no . 2_665
C13 H71A 3.4985 no . 1_655
C13 H73A 3.5706 no . 1_655
C14 H18C 3.5770 no . 2_665
C14 H30A 3.5397 no . 1_565
C14 H30C 3.2380 no . 1_565
C14 H73A 3.4607 no . 1_655
C14 H73B 3.3494 no . 2_566
C14 H74C 3.3622 no . 2_566
C15 H71A 3.1327 no . 1_655
C16 H59A 3.2907 no . 2_555
C17 H45 3.4419 no . 1_655
C18 H30C 3.3868 no . 2_655
C18 H59A 2.9450 no . 2_555
C18 H62B 3.1761 no . 2_555
C19 H25 3.4080 no . 2_655
C19 H54 3.5332 no . 1_655
C19 H71A 3.0519 no . 1_655
C20 H54 3.5755 no . 1_655
C20 H64 3.3769 no . 1_655
C20 H71A 3.5087 no . 1_655
C21 H64 3.2700 no . 1_655
C21 H65 3.2402 no . 1_655
C21 H71A 3.2509 no . 1_655
C22 H27A 3.1220 no . 2_656
C22 H64 2.9745 no . 1_655
C22 H65 3.2136 no . 1_655
C23 H27A 3.5796 no . 2_656
C23 H64 2.7461 no . 1_655
C24 H64 2.8600 no . 1_655
C25 H53 3.4780 no . 2_555
C25 H54 3.2831 no . 1_655
C25 H64 3.1688 no . 1_655
C26 H27A 3.3268 no . 2_656
C26 H36 3.0560 no . 2_656
C26 H64 3.3078 no . 1_655
C27 H22 3.0571 no . 2_656
C27 H36 3.1879 no . 2_656
C27 H65 3.5264 no . 2_556
C28 H50A 3.5136 no . 2_555
C28 H65 3.2683 no . 2_556
C29 H6 3.5701 no . 1_545
C29 H47B 3.2964 no . 2_555
C29 H49A 3.4057 no . 2_555
C29 H50A 3.2791 no . 2_555
C30 H6 3.5984 no . 1_545
C30 H14 3.0177 no . 1_545
C30 H18C 3.4490 no . 2_655
C32 H47B 3.5456 no . 2_555
C33 H76A 3.232(3) no . .
C33 H76B 3.351(4) no . .
C34 H74B 3.3109 no . 2_566
C34 H76B 3.236(3) no . .
C35 H60B 3.3709 no . 2_556
C35 H61A 3.5030 no . 2_556
C35 H61B 3.4712 no . 2_556
C35 H74B 3.1926 no . 2_566
C36 H27B 3.1422 no . 2_656
C37 H50C 3.5995 no . 1_556
C37 H61A 3.4674 no . 2_556
C37 H74B 2.9743 no . 2_566
C37 H76B 2.955(3) no . .
C38 H50C 3.0225 no . 1_556
C38 H61A 3.3810 no . 2_556
C38 H74B 3.2227 no . 2_566
C38 H76B 3.177(4) no . .
C39 H49B 3.5861 no . 2_565
C39 H71B 3.5437 no . .
C39 H71C 3.4120 no . .
C39 H75A 3.3962 no . .
C40 H71B 3.1468 no . .
C40 H71C 3.0176 no . .
C40 H75A 3.0812 no . .
C41 H71B 3.3091 no . .
C41 H71C 3.1715 no . .
C41 H75A 3.2408 no . .
C42 H56 2.9682 no . 2_555
C42 H57 3.2130 no . 2_555
C42 H75A 3.3828 no . .
C43 H56 2.8593 no . 2_555
C43 H57 3.2962 no . 2_555
C45 H15B 3.2088 no . 1_455
C45 H17B 3.4080 no . 1_455
C46 H15B 3.4785 no . 1_455
C46 H62A 3.3330 no . 1_565
C46 H71C 3.1449 no . .
C47 H29A 3.5999 no . 2_555
C47 H29B 3.3024 no . 2_555
C48 H60A 3.2002 no . 2_555
C48 H68 3.5816 no . 2_555
C49 H29A 3.2180 no . 2_555
C49 H60A 3.1853 no . 2_555
C50 H28B 3.5886 no . 2_555
C50 H29A 3.1394 no . 2_555
C50 H60A 3.5351 no . 2_555
C50 H60B 3.4512 no . 2_555
C50 H76A 3.023(6) no . 2_555
C50 H76B 3.487(5) no . 1_554
C51 H32 3.1514 no . 2_555
C51 H33 3.5631 no . 2_555
C51 H68 3.5375 no . 2_555
C53 H25 3.3104 no . 2_555
C54 H11 3.2405 no . 2_555
C54 H25 3.4006 no . 2_555
C55 H11 2.9134 no . 2_555
C56 H10 3.2437 no . 2_555
C56 H11 3.0152 no . 2_555
C56 H42 3.3184 no . 2_555
C56 H43 2.9122 no . 2_555
C57 H10 3.4083 no . 2_555
C57 H11 3.4623 no . 2_555
C57 H42 3.2253 no . 2_555
C57 H43 3.0211 no . 2_555
C58 H11 3.3762 no . 2_555
C58 H16A 3.5568 no . 2_555
C58 H16B 3.5090 no . 2_555
C58 H75B 3.3945 no . 2_555
C59 H16B 3.5766 no . 2_555
C59 H18A 3.5687 no . 2_555
C59 H18B 3.0704 no . 2_555
C60 H35 3.2191 no . 2_556
C60 H48B 3.5233 no . 2_555
C60 H49B 3.2543 no . 2_555
C60 H50B 3.2347 no . 2_555
C61 H3 3.4970 no . 1_545
C61 H35 2.9094 no . 2_556
C61 H49B 3.3866 no . 2_555
C61 H74A 3.4060 no . 1_545
C61 H74B 3.5014 no . 1_545
C62 H18A 3.1769 no . 2_555
C62 H46 3.0286 no . 1_545
C62 H49B 3.5502 no . 2_555
C62 H71C 3.2750 no . 1_545
C65 H27A 3.5023 no . 2_556
C65 H28A 3.3479 no . 2_556
C65 H71B 3.2425 no . .
C66 H71B 3.1262 no . .
C66 H76A 3.572(4) no . .
C66 H76B 3.336(4) no . .
C67 H57 3.5458 no . 2_555
C67 H76A 3.051(4) no . .
C67 H76B 3.377(4) no . .
C68 H48B 3.3995 no . 2_555
C69 H28A 3.4073 no . 2_556
C69 H71B 2.7363 no . .
C69 H76B 2.977(4) no . .
C70 H28A 3.4291 no . 2_556
C70 H50C 3.3367 no . 1_556
C70 H71B 2.9713 no . .
C70 H76B 3.165(4) no . .
C71 H13 3.2873 no . 1_455
C71 H21 3.2812 no . 1_455
C71 H62C 3.2761 no . 1_565
C71 H65 3.4625 no . .
C72 H6 2.9604 no . 2_566
C72 H13 3.0447 no . 1_455
C72 H21 3.0602 no . 1_455
C73 H6 3.3928 no . 2_566
C73 H13 3.5528 no . 1_455
C73 H14 3.4326 no . 2_566
C73 H30A 3.4571 no . 2_556
C73 H73A 3.1429 no . 2_466
C73 H74C 3.5253 no . 2_466
C74 H35 3.3126 no . 2_566
C74 H61A 3.5783 no . 1_565
C74 H61B 3.3451 no . 1_565
C74 H73A 3.1686 no . 2_466
C75 H10 3.5952 no . .
C75 H56 3.5354 no . 2_555
C76 H33 3.4753 no . .
C76 H50A 3.4098 no . 2_555
C76 H50B 3.2096 no . 2_555
C76 H50C 3.5917 no . 1_556
C76 H67 3.4240 no . .
H3 O6 3.1749 no . .
H3 C61 3.4970 no . 1_565
H3 H49B 3.3621 no . 2_565
H3 H61A 2.6286 no . 1_565
H3 H62A 3.5370 no . 1_565
H3 H62C 3.3954 no . 1_565
H3 H71C 3.4039 no . .
H3 H74B 3.1821 no . .
H6 O5 2.9236 no . 2_566
H6 O6 3.1786 no . 2_566
H6 C29 3.5701 no . 1_565
H6 C30 3.5984 no . 1_565
H6 C72 2.9604 no . 2_566
H6 C73 3.3928 no . 2_566
H6 H28A 3.0444 no . 1_565
H6 H29A 3.0693 no . 1_565
H6 H30A 2.8765 no . 1_565
H6 H71B 3.4084 no . 2_566
H6 H73B 2.7209 no . 2_566
H10 C56 3.2437 no . 2_555
H10 C57 3.4083 no . 2_555
H10 C75 3.5952 no . .
H10 H56 3.0673 no . 2_555
H10 H57 3.3589 no . 2_555
H10 H75A 3.0627 no . .
H10 H75B 3.2296 no . .
H11 O4 3.1710 no . 2_555
H11 C54 3.2405 no . 2_555
H11 C55 2.9134 no . 2_555
H11 C56 3.0152 no . 2_555
H11 C57 3.4623 no . 2_555
H11 C58 3.3762 no . 2_555
H11 H56 3.3226 no . 2_555
H13 O6 2.9358 no . 1_655
H13 C71 3.2873 no . 1_655
H13 C72 3.0447 no . 1_655
H13 C73 3.5528 no . 1_655
H13 H18C 3.4784 no . 2_665
H13 H62C 3.1805 no . 1_665
H13 H71A 2.9873 no . 1_655
H13 H71C 3.2780 no . 1_655
H13 H73A 3.2520 no . 1_655
H13 H74A 3.4728 no . 1_655
H14 C30 3.0177 no . 1_565
H14 C73 3.4326 no . 2_566
H14 H18C 3.4449 no . 2_665
H14 H30A 2.6885 no . 1_565
H14 H30B 3.3100 no . 1_565
H14 H30C 2.6087 no . 1_565
H14 H73A 3.0437 no . 1_655
H14 H73A 3.4161 no . 2_566
H14 H73B 2.7615 no . 2_566
H14 H74A 3.1997 no . 1_655
H14 H74C 3.2320 no . 2_566
H15A H18A 3.1414 no . 2_665
H15A H62B 3.2935 no . 1_665
H15A H62C 3.1146 no . 1_665
H15A H71A 3.0845 no . 1_655
H15A H71C 3.3268 no . 1_655
H15B C45 3.2088 no . 1_655
H15B C46 3.4785 no . 1_655
H15B H45 2.9625 no . 1_655
H15B H46 3.4433 no . 1_655
H15B H53 3.4269 no . 1_655
H15B H71A 2.8981 no . 1_655
H15B H71C 3.4498 no . 1_655
H16A O4 2.7772 no . 2_555
H16A C58 3.5568 no . 2_555
H16A H17A 3.4011 no . 2_665
H16A H59A 2.9716 no . 2_555
H16B O4 3.2638 no . 2_555
H16B C58 3.5090 no . 2_555
H16B C59 3.5766 no . 2_555
H16B H24 2.9375 no . 2_655
H16B H59A 2.9245 no . 2_555
H17A Cl1 3.4327 no . 2_665
H17A H16A 3.4011 no . 2_665
H17A H17A 3.1869 no . 2_665
H17A H18A 2.8855 no . 2_665
H17A H45 3.5195 no . 1_655
H17A H62B 3.4302 no . 1_665
H17B Cl1 3.1709 no . 2_665
H17B C45 3.4080 no . 1_655
H17B H24 3.5565 no . 2_655
H17B H45 2.5674 no . 1_655
H17B H47A 3.3384 no . 1_655
H18A C59 3.5687 no . 2_555
H18A C62 3.1769 no . 2_555
H18A H15A 3.1414 no . 2_665
H18A H17A 2.8855 no . 2_665
H18A H59A 2.6761 no . 2_555
H18A H61B 3.3912 no . 2_555
H18A H62B 2.3366 no . 2_555
H18A H62C 3.3492 no . 2_555
H18B O2 3.1906 no . 2_655
H18B C59 3.0704 no . 2_555
H18B H24 3.4345 no . 2_655
H18B H30B 3.3213 no . 2_655
H18B H30C 3.2602 no . 2_655
H18B H59A 2.4253 no . 2_555
H18B H59B 2.8219 no . 2_555
H18B H61B 3.2235 no . 2_555
H18B H62B 3.2265 no . 2_555
H18C Cl1 2.9238 no . 2_665
H18C C13 3.5924 no . 2_665
H18C C14 3.5770 no . 2_665
H18C C30 3.4490 no . 2_655
H18C H13 3.4784 no . 2_665
H18C H14 3.4449 no . 2_665
H18C H30B 3.4025 no . 2_655
H18C H30C 2.6529 no . 2_655
H21 O5 2.6453 no . 1_655
H21 C71 3.2812 no . 1_655
H21 C72 3.0602 no . 1_655
H21 H65 3.2616 no . 1_655
H21 H71A 2.6632 no . 1_655
H22 O5 3.5233 no . 1_655
H22 C27 3.0571 no . 2_656
H22 H27A 2.4946 no . 2_656
H22 H27B 2.7270 no . 2_656
H22 H64 3.4663 no . 1_655
H22 H65 3.2291 no . 1_655
H24 O1 3.4975 no . 2_655
H24 H16B 2.9375 no . 2_655
H24 H17B 3.5565 no . 2_655
H24 H18B 3.4345 no . 2_655
H24 H53 3.4034 no . 2_555
H24 H64 3.2997 no . 1_655
H25 O1 2.4518 no . 2_655
H25 C19 3.4080 no . 2_655
H25 C53 3.3104 no . 2_555
H25 C54 3.4006 no . 2_555
H25 H25 2.8361 no . 2_655
H25 H53 3.0109 no . 2_555
H25 H54 3.0645 no . 1_655
H25 H54 3.1730 no . 2_555
H27A N2 3.4185 no . 2_656
H27A C22 3.1220 no . 2_656
H27A C23 3.5796 no . 2_656
H27A C26 3.3268 no . 2_656
H27A C65 3.5023 no . 2_556
H27A H22 2.4946 no . 2_656
H27A H36 3.3306 no . 2_656
H27A H65 2.8954 no . 2_556
H27B C36 3.1422 no . 2_656
H27B H22 2.7270 no . 2_656
H27B H36 2.5194 no . 2_656
H28A O5 2.7443 no . 2_556
H28A C65 3.3479 no . 2_556
H28A C69 3.4073 no . 2_556
H28A C70 3.4291 no . 2_556
H28A H6 3.0444 no . 1_545
H28A H65 2.5949 no . 2_556
H28B Cl3 3.2284 no . 2_556
H28B C50 3.5886 no . 2_555
H28B H50A 2.8358 no . 2_555
H28B H50C 3.4762 no . 2_555
H28B H65 3.3076 no . 2_556
H29A C1 3.5770 no . 1_545
H29A C6 3.2001 no . 1_545
H29A C47 3.5999 no . 2_555
H29A C49 3.2180 no . 2_555
H29A C50 3.1394 no . 2_555
H29A H6 3.0693 no . 1_545
H29A H47A 3.3619 no . 2_555
H29A H47B 3.0490 no . 2_555
H29A H49A 2.5226 no . 2_555
H29A H50A 2.7068 no . 2_555
H29A H50C 3.0857 no . 2_555
H29B C47 3.3024 no . 2_555
H29B H47A 3.0357 no . 2_555
H29B H47B 2.6484 no . 2_555
H29B H49A 3.4672 no . 2_555
H29B H50A 3.1985 no . 2_555
H30A O5 2.9815 no . 2_556
H30A C6 3.5518 no . 1_545
H30A C7 3.5233 no . 1_545
H30A C8 3.5594 no . 1_545
H30A C14 3.5397 no . 1_545
H30A C73 3.4571 no . 2_556
H30A H6 2.8765 no . 1_545
H30A H14 2.6885 no . 1_545
H30A H73A 3.4049 no . 2_556
H30A H73B 2.6876 no . 2_556
H30A H74A 3.5850 no . 1_645
H30B H14 3.3100 no . 1_545
H30B H18B 3.3213 no . 2_655
H30B H18C 3.4025 no . 2_655
H30B H74A 3.1692 no . 1_645
H30C Cl1 3.1093 no . 1_545
H30C C8 3.5799 no . 1_545
H30C C14 3.2380 no . 1_545
H30C C18 3.3868 no . 2_655
H30C H14 2.6087 no . 1_545
H30C H18B 3.2602 no . 2_655
H30C H18C 2.6529 no . 2_655
H32 O3 2.5960 no . 2_555
H32 C51 3.1514 no . 2_555
H32 H47B 2.7606 no . 2_555
H32 H50A 3.4733 no . 2_555
H33 O3 2.5661 no . 2_555
H33 C51 3.5631 no . 2_555
H33 C76 3.4753 no . .
H33 H57 3.4159 no . 2_555
H33 H76A 3.0401 no . .
H33 H76B 3.2251 no . .
H35 C60 3.2191 no . 2_556
H35 C61 2.9094 no . 2_556
H35 C74 3.3126 no . 2_566
H35 H59B 3.4224 no . 2_556
H35 H60B 2.7138 no . 2_556
H35 H61A 2.6429 no . 2_556
H35 H61B 2.5260 no . 2_556
H35 H74A 3.1578 no . 2_566
H35 H74B 2.7514 no . 2_566
H35 H74C 3.5381 no . 2_566
H36 O2 2.6565 no . 2_656
H36 N2 3.3207 no . 2_656
H36 C26 3.0560 no . 2_656
H36 C27 3.1879 no . 2_656
H36 H27A 3.3306 no . 2_656
H36 H27B 2.5194 no . 2_656
H42 C56 3.3184 no . 2_555
H42 C57 3.2253 no . 2_555
H42 H56 2.7419 no . 2_555
H42 H57 2.5439 no . 2_555
H42 H75A 3.3782 no . .
H43 C56 2.9122 no . 2_555
H43 C57 3.0211 no . 2_555
H43 H56 2.5112 no . 2_555
H43 H57 2.7115 no . 2_555
H45 Cl1 3.2771 no . 2_565
H45 C17 3.4419 no . 1_455
H45 H15B 2.9625 no . 1_455
H45 H17A 3.5195 no . 1_455
H45 H17B 2.5674 no . 1_455
H46 Cl2 3.5623 no . 2_565
H46 C62 3.0286 no . 1_565
H46 H15B 3.4433 no . 1_455
H46 H62A 2.4015 no . 1_565
H46 H62B 3.2888 no . 1_565
H46 H62C 2.9593 no . 1_565
H46 H71C 2.8785 no . .
H47A Cl1 3.1316 no . 2_565
H47A H17B 3.3384 no . 1_455
H47A H29A 3.3619 no . 2_555
H47A H29B 3.0357 no . 2_555
H47B C29 3.2964 no . 2_555
H47B C32 3.5456 no . 2_555
H47B H29A 3.0490 no . 2_555
H47B H29B 2.6484 no . 2_555
H47B H32 2.7606 no . 2_555
H48A Cl2 2.9595 no . .
H48A H60A 3.2870 no . 2_555
H48B C60 3.5233 no . 2_555
H48B C68 3.3995 no . 2_555
H48B H60A 2.6717 no . 2_555
H48B H60B 3.5216 no . 2_555
H48B H68 2.5992 no . 2_555
H49A Cl1 3.5957 no . 2_565
H49A C1 3.4331 no . 2_565
H49A C2 3.3792 no . 2_565
H49A C29 3.4057 no . 2_555
H49A H29A 2.5226 no . 2_555
H49A H29B 3.4672 no . 2_555
H49B C2 3.3967 no . 2_565
H49B C3 3.2750 no . 2_565
H49B C39 3.5861 no . 2_565
H49B C60 3.2543 no . 2_555
H49B C61 3.3866 no . 2_555
H49B C62 3.5502 no . 2_555
H49B H3 3.3621 no . 2_565
H49B H60A 2.6309 no . 2_555
H49B H60B 3.3269 no . 2_555
H49B H61A 2.9949 no . 2_555
H49B H62A 2.8487 no . 2_555
H50A Cl3 3.5669 no . 1_554
H50A C28 3.5136 no . 2_555
H50A C29 3.2791 no . 2_555
H50A C76 3.4098 no . 2_555
H50A H28B 2.8358 no . 2_555
H50A H29A 2.7068 no . 2_555
H50A H29B 3.1985 no . 2_555
H50A H32 3.4733 no . 2_555
H50A H76A 2.7332 no . 2_555
H50A H76B 3.5629 no . 1_554
H50B Cl3 3.2339 no . 2_555
H50B C60 3.2347 no . 2_555
H50B C76 3.2096 no . 2_555
H50B H60A 2.9617 no . 2_555
H50B H60B 2.6375 no . 2_555
H50B H61A 3.5444 no . 2_555
H50B H68 3.4451 no . 2_555
H50B H76A 2.5223 no . 2_555
H50B H76B 3.3842 no . 1_554
H50C C3 3.2191 no . 2_565
H50C C4 2.7482 no . 2_565
H50C C5 2.9028 no . 2_565
H50C C6 3.4733 no . 2_565
H50C C37 3.5995 no . 1_554
H50C C38 3.0225 no . 1_554
H50C C70 3.3367 no . 1_554
H50C C76 3.5917 no . 1_554
H50C H28B 3.4762 no . 2_555
H50C H29A 3.0857 no . 2_555
H50C H76A 3.4044 no . 2_555
H50C H76B 2.9696 no . 1_554
H53 O1 2.5393 no . 1_455
H53 C25 3.4780 no . 2_555
H53 H15B 3.4269 no . 1_455
H53 H24 3.4034 no . 2_555
H53 H25 3.0109 no . 2_555
H54 O1 2.7715 no . 1_455
H54 C19 3.5332 no . 1_455
H54 C20 3.5755 no . 1_455
H54 C25 3.2831 no . 1_455
H54 H25 3.0645 no . 1_455
H54 H25 3.1730 no . 2_555
H56 C42 2.9682 no . 2_555
H56 C43 2.8593 no . 2_555
H56 C75 3.5354 no . 2_555
H56 H10 3.0673 no . 2_555
H56 H11 3.3226 no . 2_555
H56 H42 2.7419 no . 2_555
H56 H43 2.5112 no . 2_555
H56 H75A 3.3738 no . 2_555
H56 H75B 2.9552 no . 2_555
H57 C42 3.2130 no . 2_555
H57 C43 3.2962 no . 2_555
H57 C67 3.5458 no . 2_555
H57 H10 3.3589 no . 2_555
H57 H33 3.4159 no . 2_555
H57 H42 2.5439 no . 2_555
H57 H43 2.7115 no . 2_555
H57 H67 2.8637 no . 2_555
H57 H68 3.5913 no . 2_555
H59A C16 3.2907 no . 2_555
H59A C18 2.9450 no . 2_555
H59A H16A 2.9716 no . 2_555
H59A H16B 2.9245 no . 2_555
H59A H18A 2.6761 no . 2_555
H59A H18B 2.4253 no . 2_555
H59B O2 2.6700 no . 1_455
H59B H18B 2.8219 no . 2_555
H59B H35 3.4224 no . 2_556
H60A C48 3.2002 no . 2_555
H60A C49 3.1853 no . 2_555
H60A C50 3.5351 no . 2_555
H60A H48A 3.2870 no . 2_555
H60A H48B 2.6717 no . 2_555
H60A H49B 2.6309 no . 2_555
H60A H50B 2.9617 no . 2_555
H60B C35 3.3709 no . 2_556
H60B C50 3.4512 no . 2_555
H60B H35 2.7138 no . 2_556
H60B H48B 3.5216 no . 2_555
H60B H49B 3.3269 no . 2_555
H60B H50B 2.6375 no . 2_555
H61A C3 3.2702 no . 1_545
H61A C35 3.5030 no . 2_556
H61A C37 3.4674 no . 2_556
H61A C38 3.3810 no . 2_556
H61A C74 3.5783 no . 1_545
H61A H3 2.6286 no . 1_545
H61A H35 2.6429 no . 2_556
H61A H49B 2.9949 no . 2_555
H61A H50B 3.5444 no . 2_555
H61A H74A 3.3258 no . 1_545
H61A H74B 2.9719 no . 1_545
H61B C35 3.4712 no . 2_556
H61B C74 3.3451 no . 1_545
H61B H18A 3.3912 no . 2_555
H61B H18B 3.2235 no . 2_555
H61B H35 2.5260 no . 2_556
H61B H74A 2.6927 no . 1_545
H61B H74B 3.1189 no . 1_545
H62A C46 3.3330 no . 1_545
H62A H3 3.5370 no . 1_545
H62A H46 2.4015 no . 1_545
H62A H49B 2.8487 no . 2_555
H62A H71C 3.3302 no . 1_545
H62B C18 3.1761 no . 2_555
H62B H15A 3.2935 no . 1_445
H62B H17A 3.4302 no . 1_445
H62B H18A 2.3366 no . 2_555
H62B H18B 3.2265 no . 2_555
H62B H46 3.2888 no . 1_545
H62C O6 2.9149 no . 1_545
H62C C71 3.2761 no . 1_545
H62C H3 3.3954 no . 1_545
H62C H13 3.1805 no . 1_445
H62C H15A 3.1146 no . 1_445
H62C H18A 3.3492 no . 2_555
H62C H46 2.9593 no . 1_545
H62C H71C 2.4210 no . 1_545
H62C H74A 3.4530 no . 1_545
H64 O2 3.1645 no . 1_455
H64 C20 3.3769 no . 1_455
H64 C21 3.2700 no . 1_455
H64 C22 2.9745 no . 1_455
H64 C23 2.7461 no . 1_455
H64 C24 2.8600 no . 1_455
H64 C25 3.1688 no . 1_455
H64 C26 3.3078 no . 1_455
H64 H22 3.4663 no . 1_455
H64 H24 3.2997 no . 1_455
H65 O5 3.0972 no . .
H65 C21 3.2402 no . 1_455
H65 C22 3.2136 no . 1_455
H65 C27 3.5264 no . 2_556
H65 C28 3.2683 no . 2_556
H65 C71 3.4625 no . .
H65 H21 3.2616 no . 1_455
H65 H22 3.2291 no . 1_455
H65 H27A 2.8954 no . 2_556
H65 H28A 2.5949 no . 2_556
H65 H28B 3.3076 no . 2_556
H65 H71A 3.3598 no . .
H65 H71B 2.9713 no . .
H67 O3 2.8381 no . 2_555
H67 C76 3.4240 no . .
H67 H57 2.8637 no . 2_555
H67 H76A 2.7910 no . .
H67 H76B 3.1334 no . .
H68 O3 3.0914 no . 2_555
H68 C48 3.5816 no . 2_555
H68 C51 3.5375 no . 2_555
H68 H48B 2.5992 no . 2_555
H68 H50B 3.4451 no . 2_555
H68 H57 3.5913 no . 2_555
H71A O1 3.5412 no . 1_455
H71A N1 2.8093 no . 1_455
H71A C12 3.4893 no . 1_455
H71A C13 3.4985 no . 1_455
H71A C15 3.1327 no . 1_455
H71A C19 3.0519 no . 1_455
H71A C20 3.5087 no . 1_455
H71A C21 3.2509 no . 1_455
H71A H13 2.9873 no . 1_455
H71A H15A 3.0845 no . 1_455
H71A H15B 2.8981 no . 1_455
H71A H21 2.6632 no . 1_455
H71A H65 3.3598 no . .
H71B C39 3.5437 no . .
H71B C40 3.1468 no . .
H71B C41 3.3091 no . .
H71B C65 3.2425 no . .
H71B C66 3.1262 no . .
H71B C69 2.7363 no . .
H71B C70 2.9713 no . .
H71B H6 3.4084 no . 2_566
H71B H65 2.9713 no . .
H71C C39 3.4120 no . .
H71C C40 3.0176 no . .
H71C C41 3.1715 no . .
H71C C46 3.1449 no . .
H71C C62 3.2750 no . 1_565
H71C H3 3.4039 no . .
H71C H13 3.2780 no . 1_455
H71C H15A 3.3268 no . 1_455
H71C H15B 3.4498 no . 1_455
H71C H46 2.8785 no . .
H71C H62A 3.3302 no . 1_565
H71C H62C 2.4210 no . 1_565
H73A C13 3.5706 no . 1_455
H73A C14 3.4607 no . 1_455
H73A C73 3.1429 no . 2_466
H73A C74 3.1686 no . 2_466
H73A H13 3.2520 no . 1_455
H73A H14 3.0437 no . 1_455
H73A H14 3.4161 no . 2_566
H73A H30A 3.4049 no . 2_556
H73A H73A 2.4966 no . 2_466
H73A H73B 3.3800 no . 2_466
H73A H74A 3.3984 no . 2_466
H73A H74C 2.5633 no . 2_466
H73B C6 3.4891 no . 2_566
H73B C7 3.1086 no . 2_566
H73B C8 3.0080 no . 2_566
H73B C9 3.5107 no . 2_566
H73B C14 3.3494 no . 2_566
H73B H6 2.7209 no . 2_566
H73B H14 2.7615 no . 2_566
H73B H30A 2.6876 no . 2_556
H73B H73A 3.3800 no . 2_466
H74A C61 3.4060 no . 1_565
H74A H13 3.4728 no . 1_455
H74A H14 3.1997 no . 1_455
H74A H30A 3.5850 no . 1_465
H74A H30B 3.1692 no . 1_465
H74A H35 3.1578 no . 2_566
H74A H61A 3.3258 no . 1_565
H74A H61B 2.6927 no . 1_565
H74A H62C 3.4530 no . 1_565
H74A H73A 3.3984 no . 2_466
H74B C34 3.3109 no . 2_566
H74B C35 3.1926 no . 2_566
H74B C37 2.9743 no . 2_566
H74B C38 3.2227 no . 2_566
H74B C61 3.5014 no . 1_565
H74B H3 3.1821 no . .
H74B H35 2.7514 no . 2_566
H74B H61A 2.9719 no . 1_565
H74B H61B 3.1189 no . 1_565
H74C C9 3.5840 no . 2_566
H74C C14 3.3622 no . 2_566
H74C C73 3.5253 no . 2_466
H74C H14 3.2320 no . 2_566
H74C H35 3.5381 no . 2_566
H74C H73A 2.5633 no . 2_466
H75A C7 3.4225 no . .
H75A C8 3.1391 no . .
H75A C9 3.3119 no . .
H75A C10 3.2440 no . .
H75A C39 3.3962 no . .
H75A C40 3.0812 no . .
H75A C41 3.2408 no . .
H75A C42 3.3828 no . .
H75A H10 3.0627 no . .
H75A H42 3.3782 no . .
H75A H56 3.3738 no . 2_555
H75B O4 2.3371 no . 2_555
H75B C9 3.5450 no . .
H75B C10 3.1672 no . .
H75B C11 3.4718 no . .
H75B C58 3.3945 no . 2_555
H75B H10 3.2296 no . .
H75B H56 2.9552 no . 2_555
H76A O3 3.426(3) no . 2_555
H76A C33 3.232(3) no . .
H76A C50 3.023(6) no . 2_555
H76A C66 3.572(4) no . .
H76A C67 3.051(4) no . .
H76A H33 3.0401 no . .
H76A H50A 2.7332 no . 2_555
H76A H50B 2.5223 no . 2_555
H76A H50C 3.4044 no . 2_555
H76A H67 2.7910 no . .
H76B C33 3.351(4) no . .
H76B C34 3.236(3) no . .
H76B C37 2.955(3) no . .
H76B C38 3.177(4) no . .
H76B C50 3.487(5) no . 1_556
H76B C66 3.336(4) no . .
H76B C67 3.377(4) no . .
H76B C69 2.977(4) no . .
H76B C70 3.165(4) no . .
H76B H33 3.2251 no . .
H76B H50A 3.5629 no . 1_556
H76B H50B 3.3842 no . 1_556
H76B H50C 2.9696 no . 1_556
H76B H67 3.1334 no . .

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

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

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