# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_inamori1602a
_database_code_depnum_ccdc_archive 'CCDC 1500786'
_audit_update_record             
;
2016-08-24 deposited with the CCDC.
2016-09-26 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C99 H71 Cl3 N6'
_chemical_formula_moiety         'C99 H71 Cl3 N6'
_chemical_formula_weight         1451.05
_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                   10.6057(11)
_cell_length_b                   13.3692(18)
_cell_length_c                   14.5882(17)
_cell_angle_alpha                80.422(10)
_cell_angle_beta                 78.548(11)
_cell_angle_gamma                70.256(9)
_cell_volume                     1897.0(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6963
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.60
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758.00
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_T_max  0.983

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 14.222
_diffrn_reflns_number            21561
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.006
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_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             8546
_reflns_number_gt                6716
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0731
_refine_ls_wR_factor_ref         0.1862
_refine_ls_wR_factor_gt          0.1727
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8546
_refine_ls_number_parameters     507
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0785P)²+1.0225P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.45
_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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
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)
;

#==============================================================================
# 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 0.1846(2) 0.06795(14) 0.56667(13) 0.0778(6) Uani 0.5 2 d . . .
Cl2 Cl 0.0762(3) 0.05179(19) 0.40252(18) 0.0759(8) Uani 0.5 2 d . . .
Cl3 Cl -0.0426(4) -0.0099(5) 0.5864(3) 0.149(2) Uani 0.5 2 d . . .
N1 N 0.44796(18) 0.27793(15) 0.53641(12) 0.0299(4) Uani 1 2 d . . .
N2 N 0.95414(17) 0.22450(14) 0.20624(12) 0.0265(4) Uani 1 2 d . . .
N3 N 0.80437(18) 0.17834(14) 0.13059(12) 0.0266(4) Uani 1 2 d . . .
C1 C 0.4470(2) 0.20567(17) 0.61836(14) 0.0269(4) Uani 1 2 d . . .
C2 C 0.5390(2) 0.10168(18) 0.62097(16) 0.0323(5) Uani 1 2 d . . .
C3 C 0.5383(2) 0.03222(18) 0.70223(16) 0.0322(5) Uani 1 2 d . . .
C4 C 0.4469(2) 0.06140(17) 0.78325(15) 0.0297(5) Uani 1 2 d . . .
C5 C 0.3562(2) 0.16394(17) 0.77908(15) 0.0280(5) Uani 1 2 d . . .
C6 C 0.3547(2) 0.23744(16) 0.69920(14) 0.0254(4) Uani 1 2 d . . .
C7 C 0.2629(2) 0.35156(16) 0.70440(14) 0.0242(4) Uani 1 2 d . . .
C8 C 0.2465(2) 0.40997(17) 0.60560(14) 0.0250(4) Uani 1 2 d . . .
C9 C 0.1406(2) 0.50548(17) 0.59398(15) 0.0276(4) Uani 1 2 d . . .
C10 C 0.1258(2) 0.56621(18) 0.50785(16) 0.0314(5) Uani 1 2 d . . .
C11 C 0.2217(2) 0.52826(19) 0.43096(16) 0.0345(5) Uani 1 2 d . . .
C12 C 0.3268(2) 0.43405(19) 0.43976(15) 0.0331(5) Uani 1 2 d . . .
C13 C 0.3409(2) 0.37401(17) 0.52747(14) 0.0264(4) Uani 1 2 d . . .
C14 C 0.4472(3) -0.01405(19) 0.87253(17) 0.0416(6) Uani 1 2 d . . .
C15 C 0.0112(3) 0.6692(2) 0.49965(18) 0.0404(6) Uani 1 2 d . . .
C16 C 0.1233(2) 0.36300(16) 0.76228(14) 0.0247(4) Uani 1 2 d . . .
C17 C 0.0275(2) 0.31816(17) 0.75153(15) 0.0279(5) Uani 1 2 d . . .
C18 C -0.0997(2) 0.34814(18) 0.80620(15) 0.0307(5) Uani 1 2 d . . .
C19 C -0.1308(2) 0.42265(18) 0.87008(16) 0.0317(5) Uani 1 2 d . . .
C20 C -0.0345(2) 0.46608(17) 0.88290(15) 0.0301(5) Uani 1 2 d . . .
C21 C 0.0938(2) 0.43494(16) 0.82917(14) 0.0251(4) Uani 1 2 d . . .
C22 C 0.2152(2) 0.46536(16) 0.82757(14) 0.0256(4) Uani 1 2 d . . .
C23 C 0.2405(2) 0.52888(17) 0.88283(15) 0.0302(5) Uani 1 2 d . . .
C24 C 0.3693(3) 0.53782(19) 0.87034(16) 0.0346(5) Uani 1 2 d . . .
C25 C 0.4712(2) 0.48535(19) 0.80210(16) 0.0340(5) Uani 1 2 d . . .
C26 C 0.4447(2) 0.42384(18) 0.74510(15) 0.0299(5) Uani 1 2 d . . .
C27 C 0.3167(2) 0.41396(16) 0.75820(14) 0.0255(4) Uani 1 2 d . . .
C28 C 0.5516(2) 0.25126(17) 0.45630(14) 0.0282(5) Uani 1 2 d . . .
C29 C 0.6526(2) 0.29863(19) 0.43835(16) 0.0334(5) Uani 1 2 d . . .
C30 C 0.7468(2) 0.28179(19) 0.35693(15) 0.0317(5) Uani 1 2 d . . .
C31 C 0.7408(2) 0.21770(17) 0.29273(14) 0.0266(4) Uani 1 2 d . . .
C32 C 0.6397(2) 0.16910(19) 0.31237(15) 0.0318(5) Uani 1 2 d . . .
C33 C 0.5457(2) 0.18551(19) 0.39430(15) 0.0325(5) Uani 1 2 d . . .
C34 C 0.8393(2) 0.20505(16) 0.20450(14) 0.0249(4) Uani 1 2 d . . .
C35 C 1.0421(2) 0.22035(16) 0.12561(14) 0.0257(4) Uani 1 2 d . . .
C36 C 1.0140(2) 0.19461(17) 0.04491(15) 0.0272(4) Uani 1 2 d . . .
C37 C 0.8938(2) 0.17226(16) 0.05044(14) 0.0251(4) Uani 1 2 d . . .
C38 C 1.1653(2) 0.24770(17) 0.12842(15) 0.0272(4) Uani 1 2 d . . .
C39 C 1.1978(2) 0.25305(18) 0.21506(16) 0.0329(5) Uani 1 2 d . . .
C40 C 1.3102(2) 0.2819(2) 0.21985(19) 0.0397(6) Uani 1 2 d . . .
C41 C 1.3918(2) 0.30424(19) 0.1378(2) 0.0402(6) Uani 1 2 d . . .
C42 C 1.3597(2) 0.30085(19) 0.05135(18) 0.0366(5) Uani 1 2 d . . .
C43 C 1.2475(2) 0.27246(17) 0.04653(16) 0.0308(5) Uani 1 2 d . . .
C44 C 0.8573(2) 0.14375(17) -0.03250(14) 0.0267(4) Uani 1 2 d . . .
C45 C 0.9555(2) 0.09199(17) -0.10252(15) 0.0306(5) Uani 1 2 d . . .
C46 C 0.9186(3) 0.06958(19) -0.18102(17) 0.0376(5) Uani 1 2 d . . .
C47 C 0.7838(3) 0.0988(2) -0.19052(17) 0.0426(6) Uani 1 2 d . . .
C48 C 0.6845(3) 0.1505(2) -0.12107(17) 0.0414(6) Uani 1 2 d . . .
C49 C 0.7210(2) 0.17193(19) -0.04210(16) 0.0336(5) Uani 1 2 d . . .
C50 C 0.1063(8) -0.0017(6) 0.5177(5) 0.079(2) Uani 0.5 2 d . . .
H2 H 0.602 0.07895 0.56651 0.0388 Uiso 1 2 calc R . .
H3 H 0.60212 -0.0376 0.70284 0.0386 Uiso 1 2 calc R . .
H5 H 0.29176 0.18525 0.8333 0.0336 Uiso 1 2 calc R . .
H9 H 0.07622 0.52969 0.64743 0.0331 Uiso 1 2 calc R . .
H11 H 0.21445 0.56829 0.37091 0.0414 Uiso 1 2 calc R . .
H12 H 0.39007 0.40972 0.38587 0.0397 Uiso 1 2 calc R . .
H14A H 0.40956 0.02723 0.92674 0.0500 Uiso 1 2 calc R . .
H14B H 0.54032 -0.05925 0.87816 0.0500 Uiso 1 2 calc R . .
H14C H 0.39176 -0.05914 0.87067 0.0500 Uiso 1 2 calc R . .
H15A H -0.06423 0.65608 0.47968 0.0485 Uiso 1 2 calc R . .
H15B H 0.04229 0.72115 0.4531 0.0485 Uiso 1 2 calc R . .
H15C H -0.01919 0.69763 0.56083 0.0485 Uiso 1 2 calc R . .
H17 H 0.04856 0.26774 0.70749 0.0335 Uiso 1 2 calc R . .
H18 H -0.16594 0.31749 0.7999 0.0368 Uiso 1 2 calc R . .
H19 H -0.21922 0.44413 0.90542 0.0380 Uiso 1 2 calc R . .
H20 H -0.05567 0.51602 0.92739 0.0361 Uiso 1 2 calc R . .
H23 H 0.17075 0.56575 0.92857 0.0362 Uiso 1 2 calc R . .
H24 H 0.38846 0.58017 0.90868 0.0415 Uiso 1 2 calc R . .
H25 H 0.55931 0.49176 0.7946 0.0408 Uiso 1 2 calc R . .
H26 H 0.51349 0.38905 0.6978 0.0359 Uiso 1 2 calc R . .
H29 H 0.65748 0.34256 0.48159 0.0401 Uiso 1 2 calc R . .
H30 H 0.81628 0.31434 0.3448 0.0381 Uiso 1 2 calc R . .
H32 H 0.63483 0.12457 0.26963 0.0381 Uiso 1 2 calc R . .
H33 H 0.47746 0.15162 0.40772 0.0390 Uiso 1 2 calc R . .
H36 H 1.07533 0.1924 -0.01241 0.0326 Uiso 1 2 calc R . .
H39 H 1.14254 0.2368 0.27143 0.0395 Uiso 1 2 calc R . .
H40 H 1.33102 0.28621 0.27917 0.0477 Uiso 1 2 calc R . .
H41 H 1.47018 0.32201 0.14089 0.0482 Uiso 1 2 calc R . .
H42 H 1.41476 0.31801 -0.0048 0.0439 Uiso 1 2 calc R . .
H43 H 1.22618 0.2698 -0.01309 0.0370 Uiso 1 2 calc R . .
H45 H 1.04866 0.0718 -0.09658 0.0367 Uiso 1 2 calc R . .
H46 H 0.98644 0.03397 -0.22837 0.0451 Uiso 1 2 calc R . .
H47 H 0.7588 0.0836 -0.24444 0.0511 Uiso 1 2 calc R . .
H48 H 0.59153 0.17125 -0.12772 0.0496 Uiso 1 2 calc R . .
H49 H 0.65277 0.20603 0.00582 0.0403 Uiso 1 2 calc R . .
H50 H 0.1696 -0.0763 0.51422 0.0942 Uiso 0.5 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cl1 C50 1.745(10) yes . .
Cl2 C50 1.759(7) yes . .
Cl3 C50 1.721(9) yes . .
N1 C1 1.407(3) yes . .
N1 C13 1.405(2) yes . .
N1 C28 1.437(2) yes . .
N2 C34 1.334(3) yes . .
N2 C35 1.345(2) yes . .
N3 C34 1.343(3) yes . .
N3 C37 1.346(2) yes . .
C1 C2 1.402(3) yes . .
C1 C6 1.399(3) yes . .
C2 C3 1.379(3) yes . .
C3 C4 1.390(3) yes . .
C4 C5 1.383(3) yes . .
C4 C14 1.509(3) yes . .
C5 C6 1.393(3) yes . .
C6 C7 1.512(3) yes . .
C7 C8 1.533(3) yes . .
C7 C16 1.524(3) yes . .
C7 C27 1.534(4) yes . .
C8 C9 1.398(3) yes . .
C8 C13 1.392(3) yes . .
C9 C10 1.384(3) yes . .
C10 C11 1.392(3) yes . .
C10 C15 1.504(3) yes . .
C11 C12 1.378(3) yes . .
C12 C13 1.399(3) yes . .
C16 C17 1.386(4) yes . .
C16 C21 1.401(3) yes . .
C17 C18 1.390(3) yes . .
C18 C19 1.391(4) yes . .
C19 C20 1.389(4) yes . .
C20 C21 1.394(3) yes . .
C21 C22 1.471(4) yes . .
C22 C23 1.382(4) yes . .
C22 C27 1.398(3) yes . .
C23 C24 1.385(4) yes . .
C24 C25 1.394(3) yes . .
C25 C26 1.387(4) yes . .
C26 C27 1.381(4) yes . .
C28 C29 1.382(4) yes . .
C28 C33 1.385(4) yes . .
C29 C30 1.388(3) yes . .
C30 C31 1.394(4) yes . .
C31 C32 1.394(4) yes . .
C31 C34 1.482(3) yes . .
C32 C33 1.392(3) yes . .
C35 C36 1.392(3) yes . .
C35 C38 1.480(4) yes . .
C36 C37 1.389(4) yes . .
C37 C44 1.483(3) yes . .
C38 C39 1.393(4) yes . .
C38 C43 1.395(3) yes . .
C39 C40 1.387(4) yes . .
C40 C41 1.385(4) yes . .
C41 C42 1.381(4) yes . .
C42 C43 1.383(4) yes . .
C44 C45 1.390(3) yes . .
C44 C49 1.395(3) yes . .
C45 C46 1.388(4) yes . .
C46 C47 1.378(4) yes . .
C47 C48 1.390(3) yes . .
C48 C49 1.386(4) yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C17 H17 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C32 H32 0.950 no . .
C33 H33 0.950 no . .
C36 H36 0.950 no . .
C39 H39 0.950 no . .
C40 H40 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C43 H43 0.950 no . .
C45 H45 0.950 no . .
C46 H46 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C49 H49 0.950 no . .
C50 H50 1.000 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
C1 N1 C13 120.80(16) yes . . .
C1 N1 C28 120.99(16) yes . . .
C13 N1 C28 117.97(16) yes . . .
C34 N2 C35 117.2(2) yes . . .
C34 N3 C37 116.3(2) yes . . .
N1 C1 C2 120.93(17) yes . . .
N1 C1 C6 120.11(17) yes . . .
C2 C1 C6 118.96(18) yes . . .
C1 C2 C3 120.30(19) yes . . .
C2 C3 C4 121.92(19) yes . . .
C3 C4 C5 116.95(19) yes . . .
C3 C4 C14 121.97(18) yes . . .
C5 C4 C14 121.07(18) yes . . .
C4 C5 C6 123.15(18) yes . . .
C1 C6 C5 118.70(17) yes . . .
C1 C6 C7 121.60(17) yes . . .
C5 C6 C7 119.47(17) yes . . .
C6 C7 C8 110.84(16) yes . . .
C6 C7 C16 114.52(18) yes . . .
C6 C7 C27 111.84(18) yes . . .
C8 C7 C16 109.30(17) yes . . .
C8 C7 C27 109.00(18) yes . . .
C16 C7 C27 100.84(17) yes . . .
C7 C8 C9 119.77(17) yes . . .
C7 C8 C13 121.21(16) yes . . .
C9 C8 C13 118.85(18) yes . . .
C8 C9 C10 122.72(18) yes . . .
C9 C10 C11 117.17(18) yes . . .
C9 C10 C15 120.49(19) yes . . .
C11 C10 C15 122.3(2) yes . . .
C10 C11 C12 121.6(2) yes . . .
C11 C12 C13 120.48(19) yes . . .
N1 C13 C8 120.39(17) yes . . .
N1 C13 C12 120.48(17) yes . . .
C8 C13 C12 119.13(17) yes . . .
C7 C16 C17 128.5(2) yes . . .
C7 C16 C21 110.8(2) yes . . .
C17 C16 C21 120.60(19) yes . . .
C16 C17 C18 118.9(2) yes . . .
C17 C18 C19 120.5(3) yes . . .
C18 C19 C20 120.9(2) yes . . .
C19 C20 C21 118.7(2) yes . . .
C16 C21 C20 120.3(2) yes . . .
C16 C21 C22 108.53(17) yes . . .
C20 C21 C22 131.2(2) yes . . .
C21 C22 C23 131.02(18) yes . . .
C21 C22 C27 108.4(2) yes . . .
C23 C22 C27 120.5(2) yes . . .
C22 C23 C24 118.8(2) yes . . .
C23 C24 C25 120.7(3) yes . . .
C24 C25 C26 120.4(2) yes . . .
C25 C26 C27 118.95(19) yes . . .
C7 C27 C22 110.8(2) yes . . .
C7 C27 C26 128.64(18) yes . . .
C22 C27 C26 120.6(2) yes . . .
N1 C28 C29 118.6(2) yes . . .
N1 C28 C33 121.0(2) yes . . .
C29 C28 C33 120.26(19) yes . . .
C28 C29 C30 119.8(3) yes . . .
C29 C30 C31 120.8(3) yes . . .
C30 C31 C32 118.86(19) yes . . .
C30 C31 C34 119.5(2) yes . . .
C32 C31 C34 121.6(2) yes . . .
C31 C32 C33 120.3(2) yes . . .
C28 C33 C32 120.0(3) yes . . .
N2 C34 N3 126.35(18) yes . . .
N2 C34 C31 115.6(2) yes . . .
N3 C34 C31 118.0(2) yes . . .
N2 C35 C36 120.6(2) yes . . .
N2 C35 C38 116.0(2) yes . . .
C36 C35 C38 123.42(18) yes . . .
C35 C36 C37 118.21(19) yes . . .
N3 C37 C36 121.3(2) yes . . .
N3 C37 C44 117.4(2) yes . . .
C36 C37 C44 121.25(18) yes . . .
C35 C38 C39 119.35(19) yes . . .
C35 C38 C43 121.9(2) yes . . .
C39 C38 C43 118.7(2) yes . . .
C38 C39 C40 120.7(2) yes . . .
C39 C40 C41 119.7(3) yes . . .
C40 C41 C42 120.3(3) yes . . .
C41 C42 C43 120.0(2) yes . . .
C38 C43 C42 120.6(2) yes . . .
C37 C44 C45 121.8(2) yes . . .
C37 C44 C49 119.34(18) yes . . .
C45 C44 C49 118.9(2) yes . . .
C44 C45 C46 120.5(2) yes . . .
C45 C46 C47 120.2(2) yes . . .
C46 C47 C48 119.9(3) yes . . .
C47 C48 C49 120.0(3) yes . . .
C44 C49 C48 120.5(2) yes . . .
Cl1 C50 Cl2 113.0(5) yes . . .
Cl1 C50 Cl3 112.4(4) yes . . .
Cl2 C50 Cl3 109.6(5) yes . . .
C1 C2 H2 119.851 no . . .
C3 C2 H2 119.845 no . . .
C2 C3 H3 119.044 no . . .
C4 C3 H3 119.036 no . . .
C4 C5 H5 118.428 no . . .
C6 C5 H5 118.425 no . . .
C8 C9 H9 118.631 no . . .
C10 C9 H9 118.648 no . . .
C10 C11 H11 119.175 no . . .
C12 C11 H11 119.180 no . . .
C11 C12 H12 119.756 no . . .
C13 C12 H12 119.764 no . . .
C4 C14 H14A 109.470 no . . .
C4 C14 H14B 109.465 no . . .
C4 C14 H14C 109.470 no . . .
H14A C14 H14B 109.481 no . . .
H14A C14 H14C 109.469 no . . .
H14B C14 H14C 109.472 no . . .
C10 C15 H15A 109.466 no . . .
C10 C15 H15B 109.472 no . . .
C10 C15 H15C 109.470 no . . .
H15A C15 H15B 109.477 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.471 no . . .
C16 C17 H17 120.526 no . . .
C18 C17 H17 120.535 no . . .
C17 C18 H18 119.745 no . . .
C19 C18 H18 119.730 no . . .
C18 C19 H19 119.540 no . . .
C20 C19 H19 119.554 no . . .
C19 C20 H20 120.670 no . . .
C21 C20 H20 120.666 no . . .
C22 C23 H23 120.589 no . . .
C24 C23 H23 120.591 no . . .
C23 C24 H24 119.647 no . . .
C25 C24 H24 119.637 no . . .
C24 C25 H25 119.830 no . . .
C26 C25 H25 119.815 no . . .
C25 C26 H26 120.526 no . . .
C27 C26 H26 120.522 no . . .
C28 C29 H29 120.114 no . . .
C30 C29 H29 120.127 no . . .
C29 C30 H30 119.603 no . . .
C31 C30 H30 119.603 no . . .
C31 C32 H32 119.847 no . . .
C33 C32 H32 119.851 no . . .
C28 C33 H33 119.996 no . . .
C32 C33 H33 120.010 no . . .
C35 C36 H36 120.892 no . . .
C37 C36 H36 120.899 no . . .
C38 C39 H39 119.666 no . . .
C40 C39 H39 119.657 no . . .
C39 C40 H40 120.165 no . . .
C41 C40 H40 120.161 no . . .
C40 C41 H41 119.839 no . . .
C42 C41 H41 119.842 no . . .
C41 C42 H42 119.995 no . . .
C43 C42 H42 119.997 no . . .
C38 C43 H43 119.702 no . . .
C42 C43 H43 119.696 no . . .
C44 C45 H45 119.727 no . . .
C46 C45 H45 119.738 no . . .
C45 C46 H46 119.882 no . . .
C47 C46 H46 119.879 no . . .
C46 C47 H47 120.069 no . . .
C48 C47 H47 120.058 no . . .
C47 C48 H48 120.006 no . . .
C49 C48 H48 119.990 no . . .
C44 C49 H49 119.774 no . . .
C48 C49 H49 119.768 no . . .
Cl1 C50 H50 107.199 no . . .
Cl2 C50 H50 107.198 no . . .
Cl3 C50 H50 107.204 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
C1 N1 C13 C8 13.2(4) no . . . .
C1 N1 C13 C12 -166.0(2) no . . . .
C13 N1 C1 C2 167.8(2) no . . . .
C13 N1 C1 C6 -13.0(4) no . . . .
C1 N1 C28 C29 -105.3(2) no . . . .
C1 N1 C28 C33 79.3(3) no . . . .
C28 N1 C1 C2 -6.4(4) no . . . .
C28 N1 C1 C6 172.8(2) no . . . .
C13 N1 C28 C29 80.4(3) no . . . .
C13 N1 C28 C33 -95.0(2) no . . . .
C28 N1 C13 C8 -172.5(2) no . . . .
C28 N1 C13 C12 8.4(3) no . . . .
C34 N2 C35 C36 -1.2(3) no . . . .
C34 N2 C35 C38 176.98(14) no . . . .
C35 N2 C34 N3 2.2(3) no . . . .
C35 N2 C34 C31 -175.93(14) no . . . .
C34 N3 C37 C36 -1.2(2) no . . . .
C34 N3 C37 C44 -179.53(14) no . . . .
C37 N3 C34 N2 -1.0(3) no . . . .
C37 N3 C34 C31 177.12(14) no . . . .
N1 C1 C2 C3 179.0(2) no . . . .
N1 C1 C6 C5 179.8(2) no . . . .
N1 C1 C6 C7 -5.7(4) no . . . .
C2 C1 C6 C5 -0.9(4) no . . . .
C2 C1 C6 C7 173.6(2) no . . . .
C6 C1 C2 C3 -0.2(4) no . . . .
C1 C2 C3 C4 0.8(4) no . . . .
C2 C3 C4 C5 -0.2(4) no . . . .
C2 C3 C4 C14 -179.2(2) no . . . .
C3 C4 C5 C6 -1.0(4) no . . . .
C14 C4 C5 C6 178.0(2) no . . . .
C4 C5 C6 C1 1.6(4) no . . . .
C4 C5 C6 C7 -173.0(2) no . . . .
C1 C6 C7 C8 21.4(3) no . . . .
C1 C6 C7 C16 145.6(2) no . . . .
C1 C6 C7 C27 -100.5(2) no . . . .
C5 C6 C7 C8 -164.2(2) no . . . .
C5 C6 C7 C16 -40.0(3) no . . . .
C5 C6 C7 C27 73.9(3) no . . . .
C6 C7 C8 C9 163.6(2) no . . . .
C6 C7 C8 C13 -21.2(3) no . . . .
C6 C7 C16 C17 -55.9(3) no . . . .
C6 C7 C16 C21 128.53(18) no . . . .
C6 C7 C27 C22 -129.51(15) no . . . .
C6 C7 C27 C26 51.0(2) no . . . .
C8 C7 C16 C17 69.2(2) no . . . .
C8 C7 C16 C21 -106.43(19) no . . . .
C16 C7 C8 C9 36.4(3) no . . . .
C16 C7 C8 C13 -148.3(2) no . . . .
C8 C7 C27 C22 107.58(16) no . . . .
C8 C7 C27 C26 -71.9(2) no . . . .
C27 C7 C8 C9 -72.9(2) no . . . .
C27 C7 C8 C13 102.3(2) no . . . .
C16 C7 C27 C22 -7.37(18) no . . . .
C16 C7 C27 C26 173.12(16) no . . . .
C27 C7 C16 C17 -176.11(16) no . . . .
C27 C7 C16 C21 8.29(18) no . . . .
C7 C8 C9 C10 175.2(2) no . . . .
C7 C8 C13 N1 5.2(4) no . . . .
C7 C8 C13 C12 -175.6(2) no . . . .
C9 C8 C13 N1 -179.5(2) no . . . .
C9 C8 C13 C12 -0.3(4) no . . . .
C13 C8 C9 C10 -0.2(4) no . . . .
C8 C9 C10 C11 0.2(4) no . . . .
C8 C9 C10 C15 -179.0(2) no . . . .
C9 C10 C11 C12 0.2(4) no . . . .
C15 C10 C11 C12 179.5(2) no . . . .
C10 C11 C12 C13 -0.7(4) no . . . .
C11 C12 C13 N1 179.9(2) no . . . .
C11 C12 C13 C8 0.8(4) no . . . .
C7 C16 C17 C18 -173.30(16) no . . . .
C7 C16 C21 C20 173.09(14) no . . . .
C7 C16 C21 C22 -6.5(2) no . . . .
C17 C16 C21 C20 -2.9(3) no . . . .
C17 C16 C21 C22 177.54(16) no . . . .
C21 C16 C17 C18 1.9(3) no . . . .
C16 C17 C18 C19 0.6(3) no . . . .
C17 C18 C19 C20 -2.1(3) no . . . .
C18 C19 C20 C21 1.1(3) no . . . .
C19 C20 C21 C16 1.4(3) no . . . .
C19 C20 C21 C22 -179.21(17) no . . . .
C16 C21 C22 C23 -176.07(17) no . . . .
C16 C21 C22 C27 1.5(2) no . . . .
C20 C21 C22 C23 4.5(3) no . . . .
C20 C21 C22 C27 -178.01(18) no . . . .
C21 C22 C23 C24 175.17(17) no . . . .
C21 C22 C27 C7 4.1(2) no . . . .
C21 C22 C27 C26 -176.39(15) no . . . .
C23 C22 C27 C7 -178.11(15) no . . . .
C23 C22 C27 C26 1.4(3) no . . . .
C27 C22 C23 C24 -2.1(3) no . . . .
C22 C23 C24 C25 1.2(3) no . . . .
C23 C24 C25 C26 0.5(3) no . . . .
C24 C25 C26 C27 -1.1(3) no . . . .
C25 C26 C27 C7 179.67(17) no . . . .
C25 C26 C27 C22 0.2(3) no . . . .
N1 C28 C29 C30 -174.24(15) no . . . .
N1 C28 C33 C32 173.74(15) no . . . .
C29 C28 C33 C32 -1.6(3) no . . . .
C33 C28 C29 C30 1.2(3) no . . . .
C28 C29 C30 C31 0.1(3) no . . . .
C29 C30 C31 C32 -1.1(3) no . . . .
C29 C30 C31 C34 177.38(17) no . . . .
C30 C31 C32 C33 0.7(3) no . . . .
C30 C31 C34 N2 22.4(2) no . . . .
C30 C31 C34 N3 -155.94(17) no . . . .
C32 C31 C34 N2 -159.22(17) no . . . .
C32 C31 C34 N3 22.5(3) no . . . .
C34 C31 C32 C33 -177.74(15) no . . . .
C31 C32 C33 C28 0.6(3) no . . . .
N2 C35 C36 C37 -0.7(3) no . . . .
N2 C35 C38 C39 13.6(2) no . . . .
N2 C35 C38 C43 -163.85(16) no . . . .
C36 C35 C38 C39 -168.22(16) no . . . .
C36 C35 C38 C43 14.3(3) no . . . .
C38 C35 C36 C37 -178.82(15) no . . . .
C35 C36 C37 N3 2.0(3) no . . . .
C35 C36 C37 C44 -179.72(15) no . . . .
N3 C37 C44 C45 -152.13(17) no . . . .
N3 C37 C44 C49 29.6(3) no . . . .
C36 C37 C44 C45 29.6(3) no . . . .
C36 C37 C44 C49 -148.73(18) no . . . .
C35 C38 C39 C40 -177.90(16) no . . . .
C35 C38 C43 C42 178.04(16) no . . . .
C39 C38 C43 C42 0.6(3) no . . . .
C43 C38 C39 C40 -0.3(3) no . . . .
C38 C39 C40 C41 -0.8(3) no . . . .
C39 C40 C41 C42 1.8(3) no . . . .
C40 C41 C42 C43 -1.6(3) no . . . .
C41 C42 C43 C38 0.4(3) no . . . .
C37 C44 C45 C46 -177.74(17) no . . . .
C37 C44 C49 C48 177.05(18) no . . . .
C45 C44 C49 C48 -1.3(3) no . . . .
C49 C44 C45 C46 0.5(3) no . . . .
C44 C45 C46 C47 0.2(3) no . . . .
C45 C46 C47 C48 -0.2(4) no . . . .
C46 C47 C48 C49 -0.5(4) no . . . .
C47 C48 C49 C44 1.3(4) 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
N1 C7 2.901(3) no . .
N2 C30 2.785(3) no . .
N2 C37 2.733(3) no . .
N2 C39 2.767(3) no . .
N3 C32 2.880(3) no . .
N3 C35 2.748(3) no . .
N3 C49 2.854(3) no . .
C1 C4 2.822(3) no . .
C1 C8 2.843(3) no . .
C1 C27 3.464(3) no . .
C1 C29 3.415(3) no . .
C1 C33 3.255(3) no . .
C2 C5 2.747(3) no . .
C2 C28 2.871(3) no . .
C2 C33 3.305(3) no . .
C3 C6 2.776(3) no . .
C5 C16 2.971(3) no . .
C5 C17 3.462(3) no . .
C5 C27 3.195(3) no . .
C6 C13 2.841(3) no . .
C6 C17 3.237(3) no . .
C6 C21 3.587(3) no . .
C6 C22 3.568(3) no . .
C6 C26 3.160(4) no . .
C8 C11 2.776(3) no . .
C8 C17 3.244(3) no . .
C8 C21 3.357(3) no . .
C8 C22 3.369(3) no . .
C8 C26 3.268(4) no . .
C9 C12 2.747(3) no . .
C9 C16 2.862(3) no . .
C9 C17 3.466(3) no . .
C9 C21 3.387(3) no . .
C9 C22 3.564(3) no . .
C9 C27 3.159(3) no . .
C10 C13 2.818(3) no . .
C12 C28 2.795(3) no . .
C12 C29 3.313(3) no . .
C12 C33 3.432(3) no . .
C13 C27 3.441(3) no . .
C13 C29 3.180(3) no . .
C13 C33 3.331(3) no . .
C16 C19 2.767(3) no . .
C17 C20 2.810(3) no . .
C18 C21 2.772(4) no . .
C20 C23 3.296(4) no . .
C22 C25 2.764(4) no . .
C23 C26 2.803(3) no . .
C24 C27 2.760(4) no . .
C28 C31 2.787(3) no . .
C29 C32 2.778(4) no . .
C30 C33 2.769(4) no . .
C34 C36 2.663(3) no . .
C36 C43 2.998(4) no . .
C36 C45 2.997(4) no . .
C38 C41 2.784(4) no . .
C39 C42 2.769(3) no . .
C40 C43 2.771(4) no . .
C44 C47 2.788(4) no . .
C45 C48 2.769(4) no . .
C46 C49 2.769(3) no . .
N2 C23 3.444(3) no . 2_666
C14 C49 3.579(4) no . 2_656
C18 C44 3.389(3) no . 1_456
C18 C45 3.359(3) no . 1_456
C20 C38 3.590(3) no . 2_666
C23 N2 3.444(3) no . 2_666
C23 C34 3.447(3) no . 2_666
C24 C34 3.532(3) no . 2_666
C34 C23 3.447(3) no . 2_666
C34 C24 3.532(3) no . 2_666
C37 C45 3.374(3) no . 2_755
C38 C20 3.590(3) no . 2_666
C44 C18 3.389(3) no . 1_654
C45 C18 3.359(3) no . 1_654
C45 C37 3.374(3) no . 2_755
C49 C14 3.579(4) no . 2_656
N1 H2 2.6265 no . .
N1 H12 2.6117 no . .
N1 H26 3.2779 no . .
N1 H29 2.5856 no . .
N1 H33 2.6342 no . .
N2 H30 2.4727 no . .
N2 H36 3.2350 no . .
N2 H39 2.4398 no . .
N3 H32 2.6084 no . .
N3 H36 3.2403 no . .
N3 H49 2.5634 no . .
C1 H3 3.2648 no . .
C1 H5 3.2537 no . .
C1 H26 3.2075 no . .
C1 H29 3.4768 no . .
C1 H33 3.2026 no . .
C2 H33 3.2202 no . .
C3 H5 3.2218 no . .
C3 H14A 3.2876 no . .
C3 H14B 2.6538 no . .
C3 H14C 2.9516 no . .
C4 H2 3.2721 no . .
C5 H3 3.2246 no . .
C5 H14A 2.6031 no . .
C5 H14B 3.2489 no . .
C5 H14C 2.9893 no . .
C5 H17 3.3870 no . .
C6 H2 3.2725 no . .
C6 H17 3.1134 no . .
C6 H26 3.0370 no . .
C7 H5 2.6364 no . .
C7 H9 2.6628 no . .
C7 H17 2.8440 no . .
C7 H26 2.8472 no . .
C8 H12 3.2643 no . .
C8 H17 3.2787 no . .
C8 H26 3.2798 no . .
C9 H11 3.2297 no . .
C9 H15A 2.9868 no . .
C9 H15B 3.2361 no . .
C9 H15C 2.5839 no . .
C10 H12 3.2703 no . .
C11 H9 3.2277 no . .
C11 H15A 2.9439 no . .
C11 H15B 2.6631 no . .
C11 H15C 3.2924 no . .
C12 H29 3.4457 no . .
C13 H9 3.2541 no . .
C13 H11 3.2635 no . .
C13 H26 3.4329 no . .
C13 H29 3.1849 no . .
C13 H33 3.4356 no . .
C14 H3 2.6874 no . .
C14 H5 2.6539 no . .
C15 H9 2.6432 no . .
C15 H11 2.6955 no . .
C16 H5 2.6382 no . .
C16 H9 2.5220 no . .
C16 H18 3.2500 no . .
C16 H20 3.2849 no . .
C17 H5 3.1130 no . .
C17 H9 3.1331 no . .
C17 H19 3.2669 no . .
C18 H20 3.2768 no . .
C19 H17 3.2735 no . .
C20 H9 3.4645 no . .
C20 H18 3.2706 no . .
C20 H23 3.1288 no . .
C21 H5 3.2867 no . .
C21 H9 2.7546 no . .
C21 H17 3.2806 no . .
C21 H19 3.2525 no . .
C21 H23 2.8468 no . .
C22 H5 3.5438 no . .
C22 H9 3.1223 no . .
C22 H20 2.8611 no . .
C22 H24 3.2410 no . .
C22 H26 3.2734 no . .
C23 H20 3.1362 no . .
C23 H25 3.2690 no . .
C24 H26 3.2730 no . .
C25 H23 3.2750 no . .
C26 H24 3.2666 no . .
C27 H5 3.1520 no . .
C27 H9 3.1059 no . .
C27 H23 3.2741 no . .
C27 H25 3.2437 no . .
C28 H2 2.5405 no . .
C28 H12 2.4495 no . .
C28 H30 3.2509 no . .
C28 H32 3.2610 no . .
C29 H2 3.3537 no . .
C29 H12 2.8665 no . .
C29 H33 3.2557 no . .
C30 H12 3.5572 no . .
C30 H32 3.2603 no . .
C31 H29 3.2749 no . .
C31 H33 3.2724 no . .
C32 H12 3.5738 no . .
C32 H30 3.2586 no . .
C33 H2 2.7437 no . .
C33 H12 2.8878 no . .
C33 H29 3.2570 no . .
C34 H30 2.6342 no . .
C34 H32 2.6800 no . .
C35 H39 2.6307 no . .
C35 H43 2.6832 no . .
C36 H43 2.6982 no . .
C36 H45 2.7404 no . .
C37 H45 2.6778 no . .
C37 H49 2.6355 no . .
C38 H36 2.7273 no . .
C38 H40 3.2731 no . .
C38 H42 3.2697 no . .
C39 H41 3.2542 no . .
C39 H43 3.2586 no . .
C40 H42 3.2551 no . .
C41 H39 3.2528 no . .
C41 H43 3.2491 no . .
C42 H40 3.2555 no . .
C43 H36 2.7329 no . .
C43 H39 3.2586 no . .
C43 H41 3.2501 no . .
C44 H36 2.6842 no . .
C44 H46 3.2677 no . .
C44 H48 3.2701 no . .
C45 H36 2.7474 no . .
C45 H47 3.2561 no . .
C45 H49 3.2574 no . .
C46 H48 3.2523 no . .
C47 H45 3.2524 no . .
C47 H49 3.2605 no . .
C48 H46 3.2534 no . .
C49 H45 3.2577 no . .
C49 H47 3.2617 no . .
H2 H3 2.3134 no . .
H2 H33 2.7665 no . .
H3 H14A 3.5620 no . .
H3 H14B 2.5042 no . .
H3 H14C 3.0142 no . .
H5 H14A 2.4118 no . .
H5 H14B 3.4948 no . .
H5 H14C 3.0648 no . .
H5 H17 3.2437 no . .
H9 H15A 3.0714 no . .
H9 H15B 3.4765 no . .
H9 H15C 2.3853 no . .
H9 H17 3.5622 no . .
H11 H12 2.3131 no . .
H11 H15A 3.0074 no . .
H11 H15B 2.5245 no . .
H11 H15C 3.5749 no . .
H12 H29 3.1991 no . .
H12 H33 3.2338 no . .
H17 H18 2.3438 no . .
H18 H19 2.3304 no . .
H19 H20 2.3420 no . .
H20 H23 2.7033 no . .
H23 H24 2.3385 no . .
H24 H25 2.3367 no . .
H25 H26 2.3419 no . .
H26 H29 3.2811 no . .
H29 H30 2.3340 no . .
H30 H39 3.2663 no . .
H32 H33 2.3397 no . .
H36 H43 2.1770 no . .
H36 H45 2.3005 no . .
H39 H40 2.3349 no . .
H40 H41 2.3346 no . .
H41 H42 2.3282 no . .
H42 H43 2.3287 no . .
H45 H46 2.3325 no . .
H46 H47 2.3269 no . .
H47 H48 2.3409 no . .
H48 H49 2.3326 no . .
Cl1 H17 3.3885 no . .
N2 H23 3.1898 no . 2_666
N2 H46 3.2681 no . 2_755
N3 H14C 3.0218 no . 2_656
N3 H23 3.4723 no . 2_666
N3 H24 3.2129 no . 2_666
N3 H41 3.3999 no . 1_455
N3 H45 3.2531 no . 2_755
N3 H46 3.2662 no . 2_755
C2 H33 3.5458 no . 2_656
C2 H47 3.2602 no . 1_556
C3 H32 3.1539 no . 2_656
C3 H33 3.2150 no . 2_656
C3 H47 2.9212 no . 1_556
C3 H48 3.5677 no . 1_556
C4 H32 3.1446 no . 2_656
C4 H47 3.3594 no . 1_556
C4 H48 3.0239 no . 1_556
C5 H43 3.3979 no . 1_456
C5 H48 3.1057 no . 1_556
C8 H15A 2.9221 no . 2_566
C9 H15A 2.9627 no . 2_566
C9 H29 3.3441 no . 2_666
C9 H30 2.9035 no . 2_666
C10 H15A 3.2212 no . 2_566
C10 H29 2.9817 no . 2_666
C10 H30 3.1428 no . 2_666
C11 H15A 3.3775 no . 2_566
C11 H26 3.4572 no . 2_666
C11 H29 3.0218 no . 2_666
C12 H15A 3.3291 no . 2_566
C12 H25 3.4890 no . 2_666
C12 H26 3.5025 no . 2_666
C12 H29 3.4376 no . 2_666
C12 H40 3.2918 no . 1_455
C13 H15A 3.1173 no . 2_566
C14 H14A 3.5113 no . 2_657
C14 H32 3.1375 no . 2_656
C14 H48 3.3225 no . 1_556
C14 H49 3.2304 no . 2_656
C15 H17 3.1297 no . 2_566
C15 H29 3.5272 no . 2_666
C15 H30 3.2606 no . 2_666
C16 H43 3.5530 no . 1_456
C17 H11 3.2198 no . 2_566
C17 H15A 3.2908 no . 2_566
C17 H15B 3.3762 no . 2_566
C18 H11 2.9621 no . 2_566
C18 H25 3.4982 no . 1_455
C18 H36 3.5055 no . 1_456
C19 H23 2.9060 no . 2_567
C19 H25 3.4514 no . 1_455
C19 H36 3.5185 no . 1_456
C20 H20 3.1713 no . 2_567
C20 H23 2.8777 no . 2_567
C20 H43 3.5030 no . 1_456
C21 H43 3.1045 no . 1_456
C22 H30 3.5090 no . 2_666
C22 H42 3.4604 no . 1_456
C22 H43 3.1831 no . 1_456
C23 H19 3.1245 no . 2_567
C23 H20 3.1551 no . 2_567
C23 H42 3.1930 no . 1_456
C23 H43 3.5832 no . 1_456
C24 H19 3.3510 no . 2_567
C24 H41 2.8945 no . 2_766
C24 H42 3.1299 no . 1_456
C25 H12 3.1880 no . 2_666
C25 H41 3.1161 no . 2_766
C25 H42 3.3819 no . 1_456
C26 H12 3.4005 no . 2_666
C26 H48 3.5750 no . 1_556
C30 H15C 3.4470 no . 2_666
C32 H14C 3.3753 no . 2_656
C32 H40 3.2116 no . 1_455
C32 H41 3.3569 no . 1_455
C33 H3 3.5048 no . 2_656
C33 H40 2.9173 no . 1_455
C34 H23 3.3243 no . 2_666
C34 H24 3.4824 no . 2_666
C34 H46 3.1053 no . 2_755
C35 H20 3.5258 no . 2_666
C35 H23 3.0813 no . 2_666
C35 H46 3.5664 no . 2_755
C36 H23 3.1817 no . 2_666
C37 H23 3.3888 no . 2_666
C37 H45 3.0917 no . 2_755
C37 H46 3.5375 no . 2_755
C38 H14B 3.2789 no . 2_756
C38 H20 3.0053 no . 2_666
C39 H3 3.1566 no . 2_756
C39 H14B 3.3295 no . 2_756
C39 H15C 3.4824 no . 2_666
C39 H20 3.4767 no . 2_666
C40 H3 3.1527 no . 2_756
C40 H12 3.5604 no . 1_655
C40 H14B 3.2777 no . 2_756
C40 H32 3.5210 no . 1_655
C40 H33 3.4563 no . 1_655
C41 H14B 3.1453 no . 2_756
C41 H14C 3.3110 no . 2_756
C41 H19 3.2643 no . 2_666
C41 H24 3.1206 no . 2_766
C41 H25 3.2767 no . 2_766
C41 H32 3.5163 no . 1_655
C41 H49 3.0595 no . 1_655
C42 H14B 3.1029 no . 2_756
C42 H14C 3.5911 no . 2_756
C42 H19 3.3395 no . 2_666
C42 H20 3.3182 no . 2_666
C42 H48 3.4567 no . 1_655
C42 H49 2.9166 no . 1_655
C43 H5 3.3931 no . 1_654
C43 H14B 3.1626 no . 2_756
C43 H20 2.9059 no . 2_666
C44 H14C 3.5332 no . 2_656
C44 H18 3.0654 no . 1_654
C44 H45 3.1374 no . 2_755
C45 H17 3.5341 no . 1_654
C45 H18 3.0742 no . 1_654
C45 H45 3.3363 no . 2_755
C46 H17 3.4217 no . 1_654
C46 H18 3.1066 no . 1_654
C47 H18 3.1209 no . 1_654
C48 H14A 3.5939 no . 2_656
C48 H18 3.1045 no . 1_654
C48 H42 3.3290 no . 1_455
C49 H14A 3.4517 no . 2_656
C49 H14C 2.9554 no . 2_656
C49 H18 3.0860 no . 1_654
C49 H42 3.1664 no . 1_455
H2 H33 3.4055 no . 2_656
H2 H47 3.5105 no . 1_556
H3 C33 3.5048 no . 2_656
H3 C39 3.1566 no . 2_756
H3 C40 3.1527 no . 2_756
H3 H32 3.0408 no . 2_656
H3 H33 2.8045 no . 2_656
H3 H39 3.1249 no . 2_756
H3 H40 3.1321 no . 2_756
H3 H47 2.9529 no . 1_556
H5 C43 3.3931 no . 1_456
H5 H36 2.8664 no . 1_456
H5 H43 2.5448 no . 1_456
H5 H45 3.3276 no . 1_456
H5 H48 3.2782 no . 1_556
H9 H15A 3.3856 no . 2_566
H9 H30 2.7197 no . 2_666
H9 H39 3.4315 no . 2_666
H11 C17 3.2198 no . 2_566
H11 C18 2.9621 no . 2_566
H11 H17 3.1930 no . 2_566
H11 H18 2.7418 no . 2_566
H11 H25 3.0454 no . 2_666
H11 H26 3.0706 no . 2_666
H11 H29 3.3171 no . 2_666
H12 C25 3.1880 no . 2_666
H12 C26 3.4005 no . 2_666
H12 C40 3.5604 no . 1_455
H12 H25 2.7779 no . 2_666
H12 H26 3.1693 no . 2_666
H12 H40 2.7355 no . 1_455
H14A C14 3.5113 no . 2_657
H14A C48 3.5939 no . 2_656
H14A C49 3.4517 no . 2_656
H14A H14A 2.9909 no . 2_657
H14A H14B 3.1187 no . 2_657
H14A H36 3.5133 no . 1_456
H14A H43 3.3283 no . 1_456
H14A H48 3.0750 no . 1_556
H14A H49 3.3531 no . 2_656
H14B C38 3.2789 no . 2_756
H14B C39 3.3295 no . 2_756
H14B C40 3.2777 no . 2_756
H14B C41 3.1453 no . 2_756
H14B C42 3.1029 no . 2_756
H14B C43 3.1626 no . 2_756
H14B H14A 3.1187 no . 2_657
H14B H32 3.4892 no . 2_656
H14B H42 3.5660 no . 2_756
H14B H47 3.5246 no . 1_556
H14B H48 3.2898 no . 1_556
H14B H49 3.3381 no . 2_656
H14C N3 3.0218 no . 2_656
H14C C32 3.3753 no . 2_656
H14C C41 3.3110 no . 2_756
H14C C42 3.5911 no . 2_756
H14C C44 3.5332 no . 2_656
H14C C49 2.9554 no . 2_656
H14C H32 2.4547 no . 2_656
H14C H41 3.3385 no . 2_756
H14C H45 3.4377 no . 1_456
H14C H49 2.5372 no . 2_656
H15A C8 2.9221 no . 2_566
H15A C9 2.9627 no . 2_566
H15A C10 3.2212 no . 2_566
H15A C11 3.3775 no . 2_566
H15A C12 3.3291 no . 2_566
H15A C13 3.1173 no . 2_566
H15A C17 3.2908 no . 2_566
H15A H9 3.3856 no . 2_566
H15A H17 2.7439 no . 2_566
H15B C17 3.3762 no . 2_566
H15B H17 2.6688 no . 2_566
H15B H29 3.2976 no . 2_666
H15B H30 3.4608 no . 2_666
H15C C30 3.4470 no . 2_666
H15C C39 3.4824 no . 2_666
H15C H30 2.7244 no . 2_666
H15C H39 2.6713 no . 2_666
H17 Cl1 3.3885 no . .
H17 C15 3.1297 no . 2_566
H17 C45 3.5341 no . 1_456
H17 C46 3.4217 no . 1_456
H17 H11 3.1930 no . 2_566
H17 H15A 2.7439 no . 2_566
H17 H15B 2.6688 no . 2_566
H17 H45 3.5411 no . 1_456
H17 H46 3.3542 no . 1_456
H18 C44 3.0654 no . 1_456
H18 C45 3.0742 no . 1_456
H18 C46 3.1066 no . 1_456
H18 C47 3.1209 no . 1_456
H18 C48 3.1045 no . 1_456
H18 C49 3.0860 no . 1_456
H18 H11 2.7418 no . 2_566
H18 H25 3.0607 no . 1_455
H18 H45 3.5934 no . 1_456
H19 C23 3.1245 no . 2_567
H19 C24 3.3510 no . 2_567
H19 C41 3.2643 no . 2_666
H19 C42 3.3395 no . 2_666
H19 H23 2.5473 no . 2_567
H19 H24 2.9749 no . 2_567
H19 H25 2.9480 no . 1_455
H19 H41 3.4212 no . 2_666
H19 H42 3.5213 no . 2_666
H20 C20 3.1713 no . 2_567
H20 C23 3.1551 no . 2_567
H20 C35 3.5258 no . 2_666
H20 C38 3.0053 no . 2_666
H20 C39 3.4767 no . 2_666
H20 C42 3.3182 no . 2_666
H20 C43 2.9059 no . 2_666
H20 H20 2.5329 no . 2_567
H20 H23 2.4937 no . 2_567
H20 H43 3.1349 no . 2_666
H23 N2 3.1898 no . 2_666
H23 N3 3.4723 no . 2_666
H23 C19 2.9060 no . 2_567
H23 C20 2.8777 no . 2_567
H23 C34 3.3243 no . 2_666
H23 C35 3.0813 no . 2_666
H23 C36 3.1817 no . 2_666
H23 C37 3.3888 no . 2_666
H23 H19 2.5473 no . 2_567
H23 H20 2.4937 no . 2_567
H23 H42 3.5705 no . 1_456
H24 N3 3.2129 no . 2_666
H24 C34 3.4824 no . 2_666
H24 C41 3.1206 no . 2_766
H24 H19 2.9749 no . 2_567
H24 H41 2.2495 no . 2_766
H24 H42 3.4586 no . 1_456
H24 H42 3.4484 no . 2_766
H24 H49 3.1690 no . 2_666
H25 C12 3.4890 no . 2_666
H25 C18 3.4982 no . 1_655
H25 C19 3.4514 no . 1_655
H25 C41 3.2767 no . 2_766
H25 H11 3.0454 no . 2_666
H25 H12 2.7779 no . 2_666
H25 H18 3.0607 no . 1_655
H25 H19 2.9480 no . 1_655
H25 H40 3.4778 no . 2_766
H25 H41 2.7054 no . 2_766
H26 C11 3.4572 no . 2_666
H26 C12 3.5025 no . 2_666
H26 H11 3.0706 no . 2_666
H26 H12 3.1693 no . 2_666
H26 H48 3.5191 no . 1_556
H29 C9 3.3441 no . 2_666
H29 C10 2.9817 no . 2_666
H29 C11 3.0218 no . 2_666
H29 C12 3.4376 no . 2_666
H29 C15 3.5272 no . 2_666
H29 H11 3.3171 no . 2_666
H29 H15B 3.2976 no . 2_666
H30 C9 2.9035 no . 2_666
H30 C10 3.1428 no . 2_666
H30 C15 3.2606 no . 2_666
H30 C22 3.5090 no . 2_666
H30 H9 2.7197 no . 2_666
H30 H15B 3.4608 no . 2_666
H30 H15C 2.7244 no . 2_666
H32 C3 3.1539 no . 2_656
H32 C4 3.1446 no . 2_656
H32 C14 3.1375 no . 2_656
H32 C40 3.5210 no . 1_455
H32 C41 3.5163 no . 1_455
H32 H3 3.0408 no . 2_656
H32 H14B 3.4892 no . 2_656
H32 H14C 2.4547 no . 2_656
H32 H40 3.2076 no . 1_455
H32 H41 3.1753 no . 1_455
H33 C2 3.5458 no . 2_656
H33 C3 3.2150 no . 2_656
H33 C40 3.4563 no . 1_455
H33 H2 3.4055 no . 2_656
H33 H3 2.8045 no . 2_656
H33 H40 2.7041 no . 1_455
H36 C18 3.5055 no . 1_654
H36 C19 3.5185 no . 1_654
H36 H5 2.8664 no . 1_654
H36 H14A 3.5133 no . 1_654
H39 H3 3.1249 no . 2_756
H39 H9 3.4315 no . 2_666
H39 H15C 2.6713 no . 2_666
H40 C12 3.2918 no . 1_655
H40 C32 3.2116 no . 1_655
H40 C33 2.9173 no . 1_655
H40 H3 3.1321 no . 2_756
H40 H12 2.7355 no . 1_655
H40 H25 3.4778 no . 2_766
H40 H32 3.2076 no . 1_655
H40 H33 2.7041 no . 1_655
H41 N3 3.3999 no . 1_655
H41 C24 2.8945 no . 2_766
H41 C25 3.1161 no . 2_766
H41 C32 3.3569 no . 1_655
H41 H14C 3.3385 no . 2_756
H41 H19 3.4212 no . 2_666
H41 H24 2.2495 no . 2_766
H41 H25 2.7054 no . 2_766
H41 H32 3.1753 no . 1_655
H41 H49 2.7404 no . 1_655
H42 C22 3.4604 no . 1_654
H42 C23 3.1930 no . 1_654
H42 C24 3.1299 no . 1_654
H42 C25 3.3819 no . 1_654
H42 C48 3.3290 no . 1_655
H42 C49 3.1664 no . 1_655
H42 H14B 3.5660 no . 2_756
H42 H19 3.5213 no . 2_666
H42 H23 3.5705 no . 1_654
H42 H24 3.4586 no . 1_654
H42 H24 3.4484 no . 2_766
H42 H48 2.8161 no . 1_655
H42 H49 2.4823 no . 1_655
H43 C5 3.3979 no . 1_654
H43 C16 3.5530 no . 1_654
H43 C20 3.5030 no . 1_654
H43 C21 3.1045 no . 1_654
H43 C22 3.1831 no . 1_654
H43 C23 3.5832 no . 1_654
H43 H5 2.5448 no . 1_654
H43 H14A 3.3283 no . 1_654
H43 H20 3.1349 no . 2_666
H45 N3 3.2531 no . 2_755
H45 C37 3.0917 no . 2_755
H45 C44 3.1374 no . 2_755
H45 C45 3.3363 no . 2_755
H45 H5 3.3276 no . 1_654
H45 H14C 3.4377 no . 1_654
H45 H17 3.5411 no . 1_654
H45 H18 3.5934 no . 1_654
H45 H45 3.3279 no . 2_755
H46 N2 3.2681 no . 2_755
H46 N3 3.2662 no . 2_755
H46 C34 3.1053 no . 2_755
H46 C35 3.5664 no . 2_755
H46 C37 3.5375 no . 2_755
H46 H17 3.3542 no . 1_654
H47 C2 3.2602 no . 1_554
H47 C3 2.9212 no . 1_554
H47 C4 3.3594 no . 1_554
H47 H2 3.5105 no . 1_554
H47 H3 2.9529 no . 1_554
H47 H14B 3.5246 no . 1_554
H48 C3 3.5677 no . 1_554
H48 C4 3.0239 no . 1_554
H48 C5 3.1057 no . 1_554
H48 C14 3.3225 no . 1_554
H48 C26 3.5750 no . 1_554
H48 C42 3.4567 no . 1_455
H48 H5 3.2782 no . 1_554
H48 H14A 3.0750 no . 1_554
H48 H14B 3.2898 no . 1_554
H48 H26 3.5191 no . 1_554
H48 H42 2.8161 no . 1_455
H49 C14 3.2304 no . 2_656
H49 C41 3.0595 no . 1_455
H49 C42 2.9166 no . 1_455
H49 H14A 3.3531 no . 2_656
H49 H14B 3.3381 no . 2_656
H49 H14C 2.5372 no . 2_656
H49 H24 3.1690 no . 2_666
H49 H41 2.7404 no . 1_455
H49 H42 2.4823 no . 1_455

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

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



