# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_20
_database_code_depnum_ccdc_archive 'CCDC 1029035'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;


_chemical_formula_sum            'C30 H40.5 N2.5 O4.5 S'
_chemical_formula_moiety         'C30 H40.5 N2.5 O4.5 S'
_chemical_formula_weight         540.22
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_Int_Tables_number      5
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,+Y,-Z
3 1/2+X,1/2+Y,+Z
4 1/2-X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.1867(12)
_cell_length_b                   12.1288(10)
_cell_length_c                   34.654(3)
_cell_angle_alpha                90.000(4)
_cell_angle_beta                 92.316(4)
_cell_angle_gamma                90.000(4)
_cell_volume                     5957.9(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4903
_cell_measurement_theta_min      1.18
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2320.00
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.777
_exptl_absorpt_correction_T_max  0.985

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

_diffrn_ambient_temperature      93
_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 14.629
_diffrn_reflns_number            18208
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_theta_min         2.210
_diffrn_reflns_theta_max         25.329
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.802
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       37
_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             8748
_reflns_number_gt                6798
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0640
_refine_ls_wR_factor_ref         0.2390
_refine_ls_number_restraints     43
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8748
_refine_ls_number_parameters     701
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2180 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(6)

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)
;
S S 0.1246 0.1234
;
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_site_symmetry_multiplicity
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.70575(11) 0.29633(16) 0.63188(5) 0.0221(4) Uani 1 4 0 d . . .
S21 S 0.73003(11) 0.79105(17) 0.87226(5) 0.0218(4) Uani 1 4 0 d . . .
O1 O 0.7951(4) 0.3445(5) 0.64300(16) 0.0337(13) Uani 1 4 0 d . . .
O2 O 0.6323(3) 0.3715(4) 0.61933(15) 0.0252(11) Uani 1 4 0 d . . .
O4 O 0.6089(4) 0.1877(5) 0.72616(14) 0.0310(13) Uani 1 4 0 d . . .
O21 O 0.6398(4) 0.8429(4) 0.86823(15) 0.0296(12) Uani 1 4 0 d . . .
O22 O 0.8081(3) 0.8636(4) 0.88209(14) 0.0274(12) Uani 1 4 0 d . . .
O23 O 0.8296(4) -0.0483(5) 0.69854(16) 0.0357(13) Uani 1 4 0 d . . .
O34 O 0.7853(4) 0.7006(5) 0.77004(14) 0.0333(13) Uani 1 4 0 d . . .
O53 O 0.5728(4) 0.4648(5) 0.80728(16) 0.0344(13) Uani 1 4 0 d . . .
O61 O 0.4790(6) 0.5781(7) 0.7182(3) 0.071(2) Uani 1 4 0 d . . .
N1 N 0.6629(4) 0.2211(5) 0.66682(17) 0.0224(13) Uani 1 4 0 d . . .
N23 N 0.7624(4) -0.0546(5) 0.67287(17) 0.0216(13) Uani 1 4 0 d . . .
N31 N 0.7577(4) 0.7234(5) 0.83315(16) 0.0207(13) Uani 1 4 0 d . . .
N53 N 0.6537(4) 0.4500(5) 0.82672(18) 0.0240(13) Uani 1 4 0 d . . .
N61 N 0.4477(6) 0.6165(9) 0.7546(2) 0.056(2) Uani 1 4 0 d . . .
C2 C 0.7247(5) 0.1356(7) 0.6839(2) 0.0260(16) Uani 1 4 0 d . . .
C3 C 0.7010(6) 0.1381(8) 0.7269(2) 0.036(2) Uani 1 4 0 d . . .
C5 C 0.6064(5) 0.2733(6) 0.6984(2) 0.0271(17) Uani 1 4 0 d . . .
C6 C 0.5044(5) 0.2883(8) 0.6855(2) 0.0368(19) Uani 1 4 0 d . . .
C7 C 0.6495(7) 0.3783(8) 0.7142(3) 0.041(2) Uani 1 4 0 d . . .
C8 C 0.7216(5) 0.1962(7) 0.59504(19) 0.0228(16) Uani 1 4 0 d . . .
C9 C 0.6395(5) 0.1615(6) 0.57311(19) 0.0204(15) Uani 1 4 0 d . . .
C10 C 0.6534(5) 0.1012(7) 0.5398(2) 0.0277(17) Uani 1 4 0 d . . .
C11 C 0.7429(5) 0.0685(7) 0.5280(2) 0.0266(16) Uani 1 4 0 d . . .
C12 C 0.8200(5) 0.0955(6) 0.5525(2) 0.0272(17) Uani 1 4 0 d . . .
C13 C 0.8125(5) 0.1579(6) 0.5857(2) 0.0211(15) Uani 1 4 0 d . . .
C14 C 0.5379(5) 0.1792(7) 0.5846(2) 0.0262(16) Uani 1 4 0 d . . .
C15 C 0.4850(5) 0.0698(7) 0.5866(3) 0.0332(19) Uani 1 4 0 d . . .
C16 C 0.4852(5) 0.2623(7) 0.5579(2) 0.0327(19) Uani 1 4 0 d . . .
C17 C 0.7531(6) 0.0037(8) 0.4909(2) 0.037(2) Uani 1 4 0 d . . .
C18 C 0.7218(9) -0.1171(9) 0.4968(3) 0.057(3) Uani 1 4 0 d . . .
C19 C 0.8528(7) 0.0058(9) 0.4759(3) 0.050(3) Uani 1 4 0 d . . .
C20 C 0.9043(5) 0.1770(7) 0.6097(2) 0.0313(18) Uani 1 4 0 d . . .
C21 C 0.9602(6) 0.0703(7) 0.6151(3) 0.036(2) Uani 1 4 0 d . . .
C22 C 0.9622(6) 0.2649(8) 0.5911(3) 0.053(3) Uani 1 4 0 d . . .
C23 C 0.7076(5) 0.0276(7) 0.6651(2) 0.0259(16) Uani 1 4 0 d . . .
C24 C 0.7498(5) -0.1609(6) 0.6535(2) 0.0232(15) Uani 1 4 0 d . . .
C25 C 0.7629(5) -0.2552(7) 0.6759(2) 0.0333(18) Uani 1 4 0 d . . .
C26 C 0.7524(6) -0.3560(7) 0.6577(3) 0.036(2) Uani 1 4 0 d . . .
C27 C 0.7329(5) -0.3639(8) 0.6189(3) 0.036(2) Uani 1 4 0 d . . .
C28 C 0.7210(5) -0.2681(7) 0.5969(2) 0.0340(19) Uani 1 4 0 d . . .
C29 C 0.7297(5) -0.1643(7) 0.6143(2) 0.0260(16) Uani 1 4 0 d . . .
C32 C 0.6866(5) 0.6438(6) 0.8180(2) 0.0243(16) Uani 1 4 0 d . . .
C33 C 0.6946(6) 0.6585(7) 0.7744(2) 0.0340(19) Uani 1 4 0 d . . .
C35 C 0.8041(5) 0.7785(7) 0.79960(19) 0.0244(16) Uani 1 4 0 d . . .
C36 C 0.9096(5) 0.7875(9) 0.8063(2) 0.0381(19) Uani 1 4 0 d . . .
C37 C 0.7587(7) 0.8905(7) 0.7894(2) 0.039(2) Uani 1 4 0 d . . .
C38 C 0.7282(5) 0.6833(6) 0.9076(2) 0.0234(15) Uani 1 4 0 d . . .
C39 C 0.6408(5) 0.6440(6) 0.9221(2) 0.0247(16) Uani 1 4 0 d . . .
C40 C 0.6462(6) 0.5736(7) 0.9532(2) 0.0345(19) Uani 1 4 0 d . . .
C41 C 0.7320(6) 0.5367(7) 0.9703(2) 0.0327(18) Uani 1 4 0 d . . .
C42 C 0.8125(5) 0.5696(7) 0.9534(2) 0.0298(17) Uani 1 4 0 d . . .
C43 C 0.8147(5) 0.6437(6) 0.9224(2) 0.0229(15) Uani 1 4 0 d . . .
C44 C 0.5415(5) 0.6716(7) 0.9057(2) 0.0339(19) Uani 1 4 0 d . . .
C45 C 0.4823(6) 0.5688(7) 0.8989(3) 0.042(2) Uani 1 4 0 d . . .
C46 C 0.4929(6) 0.7500(8) 0.9325(3) 0.045(2) Uani 1 4 0 d . . .
C47 C 0.7333(6) 0.4607(8) 1.0051(2) 0.040(2) Uani 1 4 0 d . . .
C48 C 0.7427(8) 0.3404(8) 0.9931(3) 0.053(3) Uani 1 4 0 d . . .
C49 C 0.8130(10) 0.4900(10) 1.0350(3) 0.064(3) Uani 1 4 0 d . . .
C50 C 0.9100(5) 0.6656(7) 0.9064(2) 0.0331(19) Uani 1 4 0 d . . .
C51 C 0.9644(6) 0.5608(9) 0.8984(3) 0.047(2) Uani 1 4 0 d . . .
C52 C 0.9683(6) 0.7430(9) 0.9341(3) 0.044(2) Uani 1 4 0 d . . .
C53 C 0.7131(5) 0.5302(6) 0.8318(2) 0.0243(16) Uani 1 4 0 d . . .
C54 C 0.6740(5) 0.3389(6) 0.8410(2) 0.0248(16) Uani 1 4 0 d . . .
C55 C 0.6460(5) 0.2524(7) 0.8183(2) 0.0306(18) Uani 1 4 0 d . . .
C56 C 0.6657(6) 0.1461(7) 0.8316(3) 0.0336(19) Uani 1 4 0 d . . .
C57 C 0.7108(5) 0.1296(7) 0.8670(3) 0.0314(18) Uani 1 4 0 d . . .
C58 C 0.7366(5) 0.2212(7) 0.8899(2) 0.0321(18) Uani 1 4 0 d . . .
C59 C 0.7171(6) 0.3275(7) 0.8777(2) 0.0318(18) Uani 1 4 0 d . . .
C61 C 0.4511(8) 0.7328(10) 0.7574(3) 0.065(3) Uani 1 4 0 d . . .
C62 C 0.4441(10) 0.7827(12) 0.7936(4) 0.096(4) Uani 1 4 0 d . . .
C63 C 0.4461(14) 0.8979(12) 0.7955(6) 0.126(6) Uani 1 4 0 d . . .
C64 C 0.4538(16) 0.961(2) 0.7622(5) 0.154(8) Uani 1 4 0 d . . .
C65 C 0.4570(14) 0.9156(11) 0.7253(6) 0.131(7) Uani 1 4 0 d . . .
C66 C 0.4554(9) 0.8000(11) 0.7249(4) 0.089(4) Uani 1 4 0 d . . .
H2 H 0.79213 0.15732 0.68117 0.0312 Uiso 1 4 0 calc R . .
H3A H 0.69962 0.06274 0.73784 0.0433 Uiso 1 4 0 calc R . .
H3B H 0.74725 0.1831 0.74213 0.0433 Uiso 1 4 0 calc R . .
H6A H 0.46888 0.31694 0.70698 0.0442 Uiso 1 4 0 calc R . .
H6B H 0.47787 0.21719 0.67712 0.0442 Uiso 1 4 0 calc R . .
H6C H 0.50009 0.34059 0.66389 0.0442 Uiso 1 4 0 calc R . .
H7A H 0.71732 0.36751 0.71926 0.0488 Uiso 1 4 0 calc R . .
H7B H 0.61973 0.39794 0.73827 0.0488 Uiso 1 4 0 calc R . .
H7C H 0.63942 0.43773 0.69531 0.0488 Uiso 1 4 0 calc R . .
H10 H 0.5997 0.08097 0.5241 0.0332 Uiso 1 4 0 calc R . .
H12 H 0.88065 0.06976 0.5461 0.0326 Uiso 1 4 0 calc R . .
H14 H 0.54045 0.21131 0.61118 0.0314 Uiso 1 4 0 calc R . .
H15A H 0.42069 0.08322 0.59478 0.0398 Uiso 1 4 0 calc R . .
H15B H 0.51783 0.02094 0.60523 0.0398 Uiso 1 4 0 calc R . .
H15C H 0.48251 0.03489 0.56106 0.0398 Uiso 1 4 0 calc R . .
H16A H 0.48099 0.23313 0.53153 0.0392 Uiso 1 4 0 calc R . .
H16B H 0.51952 0.33241 0.55819 0.0392 Uiso 1 4 0 calc R . .
H16C H 0.42154 0.27417 0.56709 0.0392 Uiso 1 4 0 calc R . .
H17 H 0.70983 0.03723 0.47071 0.0448 Uiso 1 4 0 calc R . .
H18A H 0.75443 -0.14738 0.51986 0.0686 Uiso 1 4 0 calc R . .
H18B H 0.73773 -0.16089 0.47416 0.0686 Uiso 1 4 0 calc R . .
H18C H 0.65354 -0.11948 0.49991 0.0686 Uiso 1 4 0 calc R . .
H19A H 0.8947 -0.03832 0.49297 0.0603 Uiso 1 4 0 calc R . .
H19B H 0.87558 0.08201 0.4754 0.0603 Uiso 1 4 0 calc R . .
H19C H 0.85201 -0.02498 0.44976 0.0603 Uiso 1 4 0 calc R . .
H20 H 0.88742 0.20405 0.63576 0.0376 Uiso 1 4 0 calc R . .
H21A H 1.01399 0.08293 0.63318 0.0436 Uiso 1 4 0 calc R . .
H21B H 0.9831 0.04623 0.59015 0.0436 Uiso 1 4 0 calc R . .
H21C H 0.91938 0.01316 0.62541 0.0436 Uiso 1 4 0 calc R . .
H22A H 0.9774 0.2415 0.56501 0.0638 Uiso 1 4 0 calc R . .
H22B H 1.0207 0.27663 0.60656 0.0638 Uiso 1 4 0 calc R . .
H22C H 0.92613 0.33381 0.58964 0.0638 Uiso 1 4 0 calc R . .
H23 H 0.65573 0.0189 0.64717 0.0311 Uiso 1 4 0 calc R . .
H25 H 0.7786 -0.25043 0.70273 0.0399 Uiso 1 4 0 calc R . .
H26 H 0.75892 -0.42159 0.67259 0.0433 Uiso 1 4 0 calc R . .
H27 H 0.72748 -0.43422 0.60693 0.0434 Uiso 1 4 0 calc R . .
H28 H 0.70686 -0.27347 0.5699 0.0408 Uiso 1 4 0 calc R . .
H29 H 0.72208 -0.09855 0.59961 0.0312 Uiso 1 4 0 calc R . .
H32 H 0.62209 0.66422 0.82615 0.0291 Uiso 1 4 0 calc R . .
H33A H 0.68665 0.58704 0.76088 0.0408 Uiso 1 4 0 calc R . .
H33B H 0.64617 0.71063 0.76406 0.0408 Uiso 1 4 0 calc R . .
H36A H 0.93738 0.82002 0.78347 0.0458 Uiso 1 4 0 calc R . .
H36B H 0.93631 0.71389 0.81089 0.0458 Uiso 1 4 0 calc R . .
H36C H 0.92378 0.83435 0.82881 0.0458 Uiso 1 4 0 calc R . .
H37A H 0.68989 0.8832 0.7886 0.0467 Uiso 1 4 0 calc R . .
H37B H 0.77932 0.91483 0.76416 0.0467 Uiso 1 4 0 calc R . .
H37C H 0.77812 0.945 0.80909 0.0467 Uiso 1 4 0 calc R . .
H40 H 0.58903 0.54863 0.96361 0.0413 Uiso 1 4 0 calc R . .
H42 H 0.87075 0.5404 0.96318 0.0358 Uiso 1 4 0 calc R . .
H44 H 0.5479 0.70945 0.88029 0.0407 Uiso 1 4 0 calc R . .
H45A H 0.4684 0.5353 0.92372 0.0510 Uiso 1 4 0 calc R . .
H45B H 0.51714 0.51607 0.88342 0.0510 Uiso 1 4 0 calc R . .
H45C H 0.42311 0.58855 0.885 0.0510 Uiso 1 4 0 calc R . .
H46A H 0.48699 0.71506 0.95774 0.0545 Uiso 1 4 0 calc R . .
H46B H 0.43002 0.76813 0.92152 0.0545 Uiso 1 4 0 calc R . .
H46C H 0.53027 0.81767 0.93544 0.0545 Uiso 1 4 0 calc R . .
H47 H 0.67178 0.46922 1.01786 0.0476 Uiso 1 4 0 calc R . .
H48A H 0.80386 0.32918 0.98158 0.0634 Uiso 1 4 0 calc R . .
H48B H 0.69194 0.32167 0.97428 0.0634 Uiso 1 4 0 calc R . .
H48C H 0.73838 0.29314 1.01594 0.0634 Uiso 1 4 0 calc R . .
H49A H 0.80975 0.56867 1.0412 0.0773 Uiso 1 4 0 calc R . .
H49B H 0.87419 0.47347 1.02416 0.0773 Uiso 1 4 0 calc R . .
H49C H 0.80556 0.44645 1.05845 0.0773 Uiso 1 4 0 calc R . .
H50 H 0.89955 0.7053 0.88126 0.0397 Uiso 1 4 0 calc R . .
H51A H 1.026 0.57989 0.88848 0.0562 Uiso 1 4 0 calc R . .
H51B H 0.92886 0.51632 0.87921 0.0562 Uiso 1 4 0 calc R . .
H51C H 0.97337 0.51857 0.92238 0.0562 Uiso 1 4 0 calc R . .
H52A H 0.98485 0.70364 0.95812 0.0525 Uiso 1 4 0 calc R . .
H52B H 0.93078 0.80833 0.93987 0.0525 Uiso 1 4 0 calc R . .
H52C H 1.02613 0.76575 0.92172 0.0525 Uiso 1 4 0 calc R . .
H53 H 0.77304 0.51724 0.84414 0.0291 Uiso 1 4 0 calc R . .
H55 H 0.61396 0.26414 0.79406 0.0368 Uiso 1 4 0 calc R . .
H56 H 0.64775 0.0844 0.81607 0.0403 Uiso 1 4 0 calc R . .
H57 H 0.72439 0.05703 0.87587 0.0377 Uiso 1 4 0 calc R . .
H58 H 0.76806 0.20977 0.91434 0.0385 Uiso 1 4 0 calc R . .
H59 H 0.73239 0.38961 0.89342 0.0382 Uiso 1 4 0 calc R . .
H62 H 0.43828 0.73954 0.81623 0.1148 Uiso 1 4 0 calc R . .
H63 H 0.44203 0.93354 0.81981 0.1517 Uiso 1 4 0 calc R . .
H64 H 0.45705 1.03848 0.7648 0.1852 Uiso 1 4 0 calc R . .
H65 H 0.46003 0.95905 0.70258 0.1575 Uiso 1 4 0 calc R . .
H66 H 0.45748 0.76463 0.70048 0.1063 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 3.1 b27 (Rigaku, 20112)'
_computing_cell_refinement       'CrystalClear-SM Expert 3.1 b27'
_computing_data_reduction        'CrystalClear-SM Expert 3.1 b27'
_computing_structure_solution    'SIR2002 (Burla, et al., 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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
S1 O1 1.434(5) yes . .
S1 O2 1.438(5) yes . .
S1 N1 1.651(6) yes . .
S1 C8 1.783(8) yes . .
S21 O21 1.427(5) yes . .
S21 O22 1.444(5) yes . .
S21 N31 1.645(6) yes . .
S21 C38 1.792(8) yes . .
O4 C3 1.438(10) yes . .
O4 C5 1.416(9) yes . .
O23 N23 1.280(8) yes . .
O34 C33 1.398(10) yes . .
O34 C35 1.411(9) yes . .
O53 N53 1.319(8) yes . .
O61 N61 1.434(12) yes . .
N1 C2 1.468(10) yes . .
N1 C5 1.520(9) yes . .
N23 C23 1.287(10) yes . .
N23 C24 1.460(10) yes . .
N31 C32 1.478(9) yes . .
N31 C35 1.514(9) yes . .
N53 C53 1.294(10) yes . .
N53 C54 1.460(10) yes . .
N61 C61 1.415(16) yes . .
C2 C3 1.541(11) yes . .
C2 C23 1.478(11) yes . .
C5 C6 1.509(10) yes . .
C5 C7 1.506(12) yes . .
C8 C9 1.428(9) yes . .
C8 C13 1.421(10) yes . .
C9 C10 1.388(10) yes . .
C9 C14 1.526(9) yes . .
C10 C11 1.407(10) yes . .
C11 C12 1.397(10) yes . .
C11 C17 1.517(11) yes . .
C12 C13 1.385(10) yes . .
C13 C20 1.533(10) yes . .
C14 C15 1.528(11) yes . .
C14 C16 1.541(11) yes . .
C17 C18 1.546(14) yes . .
C17 C19 1.526(13) yes . .
C20 C21 1.526(12) yes . .
C20 C22 1.506(13) yes . .
C24 C25 1.390(11) yes . .
C24 C29 1.378(10) yes . .
C25 C26 1.381(12) yes . .
C26 C27 1.366(13) yes . .
C27 C28 1.396(12) yes . .
C28 C29 1.400(12) yes . .
C32 C33 1.528(10) yes . .
C32 C53 1.502(11) yes . .
C35 C36 1.511(10) yes . .
C35 C37 1.538(12) yes . .
C38 C39 1.436(10) yes . .
C38 C43 1.396(10) yes . .
C39 C40 1.375(11) yes . .
C39 C44 1.535(10) yes . .
C40 C41 1.407(11) yes . .
C41 C42 1.364(11) yes . .
C41 C47 1.516(12) yes . .
C42 C43 1.401(11) yes . .
C43 C50 1.506(10) yes . .
C44 C45 1.516(12) yes . .
C44 C46 1.514(13) yes . .
C47 C48 1.523(14) yes . .
C47 C49 1.544(15) yes . .
C50 C51 1.518(13) yes . .
C50 C52 1.557(12) yes . .
C54 C55 1.361(11) yes . .
C54 C59 1.395(10) yes . .
C55 C56 1.394(12) yes . .
C56 C57 1.375(12) yes . .
C57 C58 1.406(12) yes . .
C58 C59 1.382(12) yes . .
C61 C62 1.399(17) yes . .
C61 C66 1.394(17) yes . .
C62 C63 1.40(2) yes . .
C63 C64 1.39(3) yes . .
C64 C65 1.39(3) yes . .
C65 C66 1.402(19) yes . .
C2 H2 1.000 no . .
C3 H3A 0.990 no . .
C3 H3B 0.990 no . .
C6 H6A 0.980 no . .
C6 H6B 0.980 no . .
C6 H6C 0.980 no . .
C7 H7A 0.980 no . .
C7 H7B 0.980 no . .
C7 H7C 0.980 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C14 H14 1.000 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17 1.000 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20 1.000 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .
C22 H22A 0.980 no . .
C22 H22B 0.980 no . .
C22 H22C 0.980 no . .
C23 H23 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C32 H32 1.000 no . .
C33 H33A 0.990 no . .
C33 H33B 0.990 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C37 H37A 0.980 no . .
C37 H37B 0.980 no . .
C37 H37C 0.980 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C44 H44 1.000 no . .
C45 H45A 0.980 no . .
C45 H45B 0.980 no . .
C45 H45C 0.980 no . .
C46 H46A 0.980 no . .
C46 H46B 0.980 no . .
C46 H46C 0.980 no . .
C47 H47 1.000 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C49 H49A 0.980 no . .
C49 H49B 0.980 no . .
C49 H49C 0.980 no . .
C50 H50 1.000 no . .
C51 H51A 0.980 no . .
C51 H51B 0.980 no . .
C51 H51C 0.980 no . .
C52 H52A 0.980 no . .
C52 H52B 0.980 no . .
C52 H52C 0.980 no . .
C53 H53 0.950 no . .
C55 H55 0.950 no . .
C56 H56 0.950 no . .
C57 H57 0.950 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C62 H62 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65 0.950 no . .
C66 H66 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 S1 O2 116.4(3) yes . . .
O1 S1 N1 112.1(3) yes . . .
O1 S1 C8 109.5(3) yes . . .
O2 S1 N1 106.8(3) yes . . .
O2 S1 C8 109.0(3) yes . . .
N1 S1 C8 102.1(3) yes . . .
O21 S21 O22 115.5(3) yes . . .
O21 S21 N31 112.4(3) yes . . .
O21 S21 C38 110.5(3) yes . . .
O22 S21 N31 107.0(3) yes . . .
O22 S21 C38 108.4(3) yes . . .
N31 S21 C38 102.1(3) yes . . .
C3 O4 C5 108.4(6) yes . . .
C33 O34 C35 108.3(6) yes . . .
S1 N1 C2 117.0(5) yes . . .
S1 N1 C5 121.2(5) yes . . .
C2 N1 C5 109.2(5) yes . . .
O23 N23 C23 121.7(6) yes . . .
O23 N23 C24 116.6(6) yes . . .
C23 N23 C24 121.7(6) yes . . .
S21 N31 C32 115.9(4) yes . . .
S21 N31 C35 122.6(5) yes . . .
C32 N31 C35 109.0(5) yes . . .
O53 N53 C53 121.0(6) yes . . .
O53 N53 C54 117.0(6) yes . . .
C53 N53 C54 122.0(6) yes . . .
O61 N61 C61 111.9(8) yes . . .
N1 C2 C3 103.0(6) yes . . .
N1 C2 C23 111.3(6) yes . . .
C3 C2 C23 113.9(7) yes . . .
O4 C3 C2 103.0(6) yes . . .
O4 C5 N1 100.7(5) yes . . .
O4 C5 C6 106.7(6) yes . . .
O4 C5 C7 112.0(6) yes . . .
N1 C5 C6 111.4(6) yes . . .
N1 C5 C7 113.3(6) yes . . .
C6 C5 C7 112.1(7) yes . . .
S1 C8 C9 117.3(5) yes . . .
S1 C8 C13 121.8(5) yes . . .
C9 C8 C13 120.8(6) yes . . .
C8 C9 C10 117.2(6) yes . . .
C8 C9 C14 125.3(6) yes . . .
C10 C9 C14 117.3(6) yes . . .
C9 C10 C11 123.4(7) yes . . .
C10 C11 C12 116.8(7) yes . . .
C10 C11 C17 120.7(6) yes . . .
C12 C11 C17 122.5(7) yes . . .
C11 C12 C13 123.3(7) yes . . .
C8 C13 C12 117.9(6) yes . . .
C8 C13 C20 126.0(6) yes . . .
C12 C13 C20 116.1(6) yes . . .
C9 C14 C15 111.2(6) yes . . .
C9 C14 C16 112.1(6) yes . . .
C15 C14 C16 111.6(6) yes . . .
C11 C17 C18 110.1(7) yes . . .
C11 C17 C19 113.7(7) yes . . .
C18 C17 C19 109.6(8) yes . . .
C13 C20 C21 111.4(6) yes . . .
C13 C20 C22 110.0(7) yes . . .
C21 C20 C22 111.3(6) yes . . .
N23 C23 C2 120.5(6) yes . . .
N23 C24 C25 117.3(6) yes . . .
N23 C24 C29 119.8(7) yes . . .
C25 C24 C29 122.9(7) yes . . .
C24 C25 C26 117.7(8) yes . . .
C25 C26 C27 121.6(8) yes . . .
C26 C27 C28 119.7(8) yes . . .
C27 C28 C29 120.4(8) yes . . .
C24 C29 C28 117.6(7) yes . . .
N31 C32 C33 101.5(6) yes . . .
N31 C32 C53 109.1(6) yes . . .
C33 C32 C53 113.2(6) yes . . .
O34 C33 C32 104.8(6) yes . . .
O34 C35 N31 100.8(6) yes . . .
O34 C35 C36 108.4(6) yes . . .
O34 C35 C37 111.1(6) yes . . .
N31 C35 C36 111.9(6) yes . . .
N31 C35 C37 112.0(6) yes . . .
C36 C35 C37 112.0(7) yes . . .
S21 C38 C39 121.2(5) yes . . .
S21 C38 C43 117.7(5) yes . . .
C39 C38 C43 121.0(7) yes . . .
C38 C39 C40 117.3(6) yes . . .
C38 C39 C44 126.2(7) yes . . .
C40 C39 C44 116.5(7) yes . . .
C39 C40 C41 123.2(7) yes . . .
C40 C41 C42 116.8(7) yes . . .
C40 C41 C47 120.7(7) yes . . .
C42 C41 C47 122.5(7) yes . . .
C41 C42 C43 124.2(7) yes . . .
C38 C43 C42 117.1(7) yes . . .
C38 C43 C50 126.3(7) yes . . .
C42 C43 C50 116.4(6) yes . . .
C39 C44 C45 111.9(7) yes . . .
C39 C44 C46 110.1(7) yes . . .
C45 C44 C46 110.5(7) yes . . .
C41 C47 C48 111.4(7) yes . . .
C41 C47 C49 112.2(8) yes . . .
C48 C47 C49 109.4(8) yes . . .
C43 C50 C51 113.0(7) yes . . .
C43 C50 C52 110.0(6) yes . . .
C51 C50 C52 110.8(6) yes . . .
N53 C53 C32 119.6(6) yes . . .
N53 C54 C55 117.8(6) yes . . .
N53 C54 C59 118.3(7) yes . . .
C55 C54 C59 123.8(7) yes . . .
C54 C55 C56 118.2(7) yes . . .
C55 C56 C57 120.6(8) yes . . .
C56 C57 C58 119.4(8) yes . . .
C57 C58 C59 121.2(7) yes . . .
C54 C59 C58 116.6(7) yes . . .
N61 C61 C62 119.3(10) yes . . .
N61 C61 C66 122.0(10) yes . . .
C62 C61 C66 118.6(11) yes . . .
C61 C62 C63 118.3(13) yes . . .
C62 C63 C64 120.6(18) yes . . .
C63 C64 C65 124(2) yes . . .
C64 C65 C66 113.6(17) yes . . .
C61 C66 C65 125.3(13) yes . . .
N1 C2 H2 109.468 no . . .
C3 C2 H2 109.458 no . . .
C23 C2 H2 109.467 no . . .
O4 C3 H3A 111.153 no . . .
O4 C3 H3B 111.156 no . . .
C2 C3 H3A 111.159 no . . .
C2 C3 H3B 111.158 no . . .
H3A C3 H3B 109.096 no . . .
C5 C6 H6A 109.465 no . . .
C5 C6 H6B 109.470 no . . .
C5 C6 H6C 109.474 no . . .
H6A C6 H6B 109.479 no . . .
H6A C6 H6C 109.470 no . . .
H6B C6 H6C 109.470 no . . .
C5 C7 H7A 109.472 no . . .
C5 C7 H7B 109.462 no . . .
C5 C7 H7C 109.483 no . . .
H7A C7 H7B 109.452 no . . .
H7A C7 H7C 109.480 no . . .
H7B C7 H7C 109.477 no . . .
C9 C10 H10 118.311 no . . .
C11 C10 H10 118.276 no . . .
C11 C12 H12 118.326 no . . .
C13 C12 H12 118.331 no . . .
C9 C14 H14 107.226 no . . .
C15 C14 H14 107.221 no . . .
C16 C14 H14 107.218 no . . .
C14 C15 H15A 109.481 no . . .
C14 C15 H15B 109.470 no . . .
C14 C15 H15C 109.467 no . . .
H15A C15 H15B 109.486 no . . .
H15A C15 H15C 109.468 no . . .
H15B C15 H15C 109.456 no . . .
C14 C16 H16A 109.479 no . . .
C14 C16 H16B 109.463 no . . .
C14 C16 H16C 109.462 no . . .
H16A C16 H16B 109.485 no . . .
H16A C16 H16C 109.476 no . . .
H16B C16 H16C 109.461 no . . .
C11 C17 H17 107.776 no . . .
C18 C17 H17 107.783 no . . .
C19 C17 H17 107.782 no . . .
C17 C18 H18A 109.477 no . . .
C17 C18 H18B 109.467 no . . .
C17 C18 H18C 109.467 no . . .
H18A C18 H18B 109.471 no . . .
H18A C18 H18C 109.473 no . . .
H18B C18 H18C 109.473 no . . .
C17 C19 H19A 109.461 no . . .
C17 C19 H19B 109.462 no . . .
C17 C19 H19C 109.477 no . . .
H19A C19 H19B 109.460 no . . .
H19A C19 H19C 109.489 no . . .
H19B C19 H19C 109.480 no . . .
C13 C20 H20 108.015 no . . .
C21 C20 H20 108.012 no . . .
C22 C20 H20 108.017 no . . .
C20 C21 H21A 109.467 no . . .
C20 C21 H21B 109.467 no . . .
C20 C21 H21C 109.477 no . . .
H21A C21 H21B 109.465 no . . .
H21A C21 H21C 109.486 no . . .
H21B C21 H21C 109.465 no . . .
C20 C22 H22A 109.475 no . . .
C20 C22 H22B 109.477 no . . .
C20 C22 H22C 109.467 no . . .
H22A C22 H22B 109.462 no . . .
H22A C22 H22C 109.473 no . . .
H22B C22 H22C 109.474 no . . .
N23 C23 H23 119.753 no . . .
C2 C23 H23 119.746 no . . .
C24 C25 H25 121.133 no . . .
C26 C25 H25 121.132 no . . .
C25 C26 H26 119.180 no . . .
C27 C26 H26 119.183 no . . .
C26 C27 H27 120.136 no . . .
C28 C27 H27 120.163 no . . .
C27 C28 H28 119.806 no . . .
C29 C28 H28 119.808 no . . .
C24 C29 H29 121.185 no . . .
C28 C29 H29 121.182 no . . .
N31 C32 H32 110.888 no . . .
C33 C32 H32 110.888 no . . .
C53 C32 H32 110.884 no . . .
O34 C33 H33A 110.802 no . . .
O34 C33 H33B 110.795 no . . .
C32 C33 H33A 110.787 no . . .
C32 C33 H33B 110.786 no . . .
H33A C33 H33B 108.863 no . . .
C35 C36 H36A 109.469 no . . .
C35 C36 H36B 109.474 no . . .
C35 C36 H36C 109.480 no . . .
H36A C36 H36B 109.476 no . . .
H36A C36 H36C 109.459 no . . .
H36B C36 H36C 109.470 no . . .
C35 C37 H37A 109.469 no . . .
C35 C37 H37B 109.471 no . . .
C35 C37 H37C 109.475 no . . .
H37A C37 H37B 109.475 no . . .
H37A C37 H37C 109.465 no . . .
H37B C37 H37C 109.473 no . . .
C39 C40 H40 118.401 no . . .
C41 C40 H40 118.407 no . . .
C41 C42 H42 117.886 no . . .
C43 C42 H42 117.870 no . . .
C39 C44 H44 108.082 no . . .
C45 C44 H44 108.070 no . . .
C46 C44 H44 108.083 no . . .
C44 C45 H45A 109.466 no . . .
C44 C45 H45B 109.474 no . . .
C44 C45 H45C 109.467 no . . .
H45A C45 H45B 109.476 no . . .
H45A C45 H45C 109.464 no . . .
H45B C45 H45C 109.481 no . . .
C44 C46 H46A 109.478 no . . .
C44 C46 H46B 109.470 no . . .
C44 C46 H46C 109.459 no . . .
H46A C46 H46B 109.475 no . . .
H46A C46 H46C 109.483 no . . .
H46B C46 H46C 109.462 no . . .
C41 C47 H47 107.884 no . . .
C48 C47 H47 107.883 no . . .
C49 C47 H47 107.877 no . . .
C47 C48 H48A 109.470 no . . .
C47 C48 H48B 109.467 no . . .
C47 C48 H48C 109.462 no . . .
H48A C48 H48B 109.484 no . . .
H48A C48 H48C 109.474 no . . .
H48B C48 H48C 109.470 no . . .
C47 C49 H49A 109.461 no . . .
C47 C49 H49B 109.460 no . . .
C47 C49 H49C 109.473 no . . .
H49A C49 H49B 109.471 no . . .
H49A C49 H49C 109.488 no . . .
H49B C49 H49C 109.476 no . . .
C43 C50 H50 107.628 no . . .
C51 C50 H50 107.633 no . . .
C52 C50 H50 107.637 no . . .
C50 C51 H51A 109.470 no . . .
C50 C51 H51B 109.475 no . . .
C50 C51 H51C 109.462 no . . .
H51A C51 H51B 109.480 no . . .
H51A C51 H51C 109.470 no . . .
H51B C51 H51C 109.471 no . . .
C50 C52 H52A 109.472 no . . .
C50 C52 H52B 109.472 no . . .
C50 C52 H52C 109.463 no . . .
H52A C52 H52B 109.480 no . . .
H52A C52 H52C 109.472 no . . .
H52B C52 H52C 109.468 no . . .
N53 C53 H53 120.226 no . . .
C32 C53 H53 120.224 no . . .
C54 C55 H55 120.902 no . . .
C56 C55 H55 120.888 no . . .
C55 C56 H56 119.716 no . . .
C57 C56 H56 119.717 no . . .
C56 C57 H57 120.291 no . . .
C58 C57 H57 120.271 no . . .
C57 C58 H58 119.368 no . . .
C59 C58 H58 119.382 no . . .
C54 C59 H59 121.701 no . . .
C58 C59 H59 121.699 no . . .
C61 C62 H62 120.887 no . . .
C63 C62 H62 120.862 no . . .
C62 C63 H63 119.732 no . . .
C64 C63 H63 119.712 no . . .
C63 C64 H64 118.159 no . . .
C65 C64 H64 118.155 no . . .
C64 C65 H65 123.225 no . . .
C66 C65 H65 123.220 no . . .
C61 C66 H66 117.365 no . . .
C65 C66 H66 117.361 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
O1 S1 N1 C2 -52.9(5) no . . . .
O1 S1 N1 C5 84.8(5) no . . . .
O1 S1 C8 C9 -163.4(5) no . . . .
O1 S1 C8 C13 12.1(6) no . . . .
O2 S1 N1 C2 178.6(4) no . . . .
O2 S1 N1 C5 -43.7(5) no . . . .
O2 S1 C8 C9 -35.0(6) no . . . .
O2 S1 C8 C13 140.5(5) no . . . .
N1 S1 C8 C9 77.7(5) no . . . .
N1 S1 C8 C13 -106.8(5) no . . . .
C8 S1 N1 C2 64.2(4) no . . . .
C8 S1 N1 C5 -158.1(4) no . . . .
O21 S21 N31 C32 -52.1(5) no . . . .
O21 S21 N31 C35 85.6(5) no . . . .
O21 S21 C38 C39 12.3(6) no . . . .
O21 S21 C38 C43 -163.7(4) no . . . .
O22 S21 N31 C32 -179.9(4) no . . . .
O22 S21 N31 C35 -42.2(5) no . . . .
O22 S21 C38 C39 139.8(5) no . . . .
O22 S21 C38 C43 -36.2(6) no . . . .
N31 S21 C38 C39 -107.5(5) no . . . .
N31 S21 C38 C43 76.5(5) no . . . .
C38 S21 N31 C32 66.3(4) no . . . .
C38 S21 N31 C35 -155.9(4) no . . . .
C3 O4 C5 N1 38.9(6) no . . . .
C3 O4 C5 C6 155.2(5) no . . . .
C3 O4 C5 C7 -81.8(7) no . . . .
C5 O4 C3 C2 -39.4(7) no . . . .
C33 O34 C35 N31 38.2(6) no . . . .
C33 O34 C35 C36 155.8(5) no . . . .
C33 O34 C35 C37 -80.7(6) no . . . .
C35 O34 C33 C32 -40.4(7) no . . . .
S1 N1 C2 C3 143.4(4) no . . . .
S1 N1 C2 C23 -94.1(6) no . . . .
S1 N1 C5 O4 -164.1(4) no . . . .
S1 N1 C5 C6 83.1(6) no . . . .
S1 N1 C5 C7 -44.4(7) no . . . .
C2 N1 C5 O4 -23.5(6) no . . . .
C2 N1 C5 C6 -136.3(5) no . . . .
C2 N1 C5 C7 96.3(6) no . . . .
C5 N1 C2 C3 1.0(7) no . . . .
C5 N1 C2 C23 123.4(5) no . . . .
O23 N23 C23 C2 4.3(10) no . . . .
O23 N23 C24 C25 38.5(8) no . . . .
O23 N23 C24 C29 -138.8(6) no . . . .
C23 N23 C24 C25 -140.1(6) no . . . .
C23 N23 C24 C29 42.6(9) no . . . .
C24 N23 C23 C2 -177.2(5) no . . . .
S21 N31 C32 C33 142.4(4) no . . . .
S21 N31 C32 C53 -97.9(5) no . . . .
S21 N31 C35 O34 -161.9(4) no . . . .
S21 N31 C35 C36 83.0(6) no . . . .
S21 N31 C35 C37 -43.7(7) no . . . .
C32 N31 C35 O34 -21.6(6) no . . . .
C32 N31 C35 C36 -136.7(5) no . . . .
C32 N31 C35 C37 96.6(6) no . . . .
C35 N31 C32 C33 -0.8(6) no . . . .
C35 N31 C32 C53 118.9(5) no . . . .
O53 N53 C53 C32 4.7(10) no . . . .
O53 N53 C54 C55 37.0(8) no . . . .
O53 N53 C54 C59 -140.4(6) no . . . .
C53 N53 C54 C55 -141.1(6) no . . . .
C53 N53 C54 C59 41.6(9) no . . . .
C54 N53 C53 C32 -177.3(5) no . . . .
O61 N61 C61 C62 -165.4(8) no . . . .
O61 N61 C61 C66 18.6(13) no . . . .
N1 C2 C3 O4 21.8(7) no . . . .
N1 C2 C23 N23 171.7(6) no . . . .
C3 C2 C23 N23 -72.4(8) no . . . .
C23 C2 C3 O4 -98.9(7) no . . . .
S1 C8 C9 C10 167.4(4) no . . . .
S1 C8 C9 C14 -16.5(9) no . . . .
S1 C8 C13 C12 -168.8(4) no . . . .
S1 C8 C13 C20 12.7(10) no . . . .
C9 C8 C13 C12 6.5(10) no . . . .
C9 C8 C13 C20 -172.0(6) no . . . .
C13 C8 C9 C10 -8.1(10) no . . . .
C13 C8 C9 C14 168.0(6) no . . . .
C8 C9 C10 C11 3.4(11) no . . . .
C8 C9 C14 C15 -123.0(7) no . . . .
C8 C9 C14 C16 111.3(7) no . . . .
C10 C9 C14 C15 53.0(8) no . . . .
C10 C9 C14 C16 -72.7(8) no . . . .
C14 C9 C10 C11 -173.0(6) no . . . .
C9 C10 C11 C12 2.7(11) no . . . .
C9 C10 C11 C17 -179.3(6) no . . . .
C10 C11 C12 C13 -4.4(11) no . . . .
C10 C11 C17 C18 -74.7(9) no . . . .
C10 C11 C17 C19 162.0(7) no . . . .
C12 C11 C17 C18 103.2(8) no . . . .
C12 C11 C17 C19 -20.2(11) no . . . .
C17 C11 C12 C13 177.6(7) no . . . .
C11 C12 C13 C8 -0.1(11) no . . . .
C11 C12 C13 C20 178.6(6) no . . . .
C8 C13 C20 C21 132.3(7) no . . . .
C8 C13 C20 C22 -103.8(8) no . . . .
C12 C13 C20 C21 -46.2(8) no . . . .
C12 C13 C20 C22 77.7(8) no . . . .
N23 C24 C25 C26 -179.1(5) no . . . .
N23 C24 C29 C28 178.2(5) no . . . .
C25 C24 C29 C28 1.0(10) no . . . .
C29 C24 C25 C26 -1.9(10) no . . . .
C24 C25 C26 C27 2.1(11) no . . . .
C25 C26 C27 C28 -1.5(11) no . . . .
C26 C27 C28 C29 0.6(11) no . . . .
C27 C28 C29 C24 -0.3(10) no . . . .
N31 C32 C33 O34 23.6(7) no . . . .
N31 C32 C53 N53 169.9(5) no . . . .
C33 C32 C53 N53 -77.9(8) no . . . .
C53 C32 C33 O34 -93.2(7) no . . . .
S21 C38 C39 C40 -170.4(5) no . . . .
S21 C38 C39 C44 10.8(10) no . . . .
S21 C38 C43 C42 172.3(4) no . . . .
S21 C38 C43 C50 -13.0(10) no . . . .
C39 C38 C43 C42 -3.8(10) no . . . .
C39 C38 C43 C50 170.9(6) no . . . .
C43 C38 C39 C40 5.5(10) no . . . .
C43 C38 C39 C44 -173.3(6) no . . . .
C38 C39 C40 C41 -1.9(11) no . . . .
C38 C39 C44 C45 129.6(7) no . . . .
C38 C39 C44 C46 -107.1(8) no . . . .
C40 C39 C44 C45 -49.2(9) no . . . .
C40 C39 C44 C46 74.1(8) no . . . .
C44 C39 C40 C41 177.0(6) no . . . .
C39 C40 C41 C42 -3.3(12) no . . . .
C39 C40 C41 C47 178.8(7) no . . . .
C40 C41 C42 C43 5.3(12) no . . . .
C40 C41 C47 C48 96.3(9) no . . . .
C40 C41 C47 C49 -140.6(7) no . . . .
C42 C41 C47 C48 -81.5(9) no . . . .
C42 C41 C47 C49 41.6(11) no . . . .
C47 C41 C42 C43 -176.8(7) no . . . .
C41 C42 C43 C38 -1.8(11) no . . . .
C41 C42 C43 C50 -177.1(7) no . . . .
C38 C43 C50 C51 -126.0(7) no . . . .
C38 C43 C50 C52 109.7(8) no . . . .
C42 C43 C50 C51 48.7(9) no . . . .
C42 C43 C50 C52 -75.6(8) no . . . .
N53 C54 C55 C56 179.5(5) no . . . .
N53 C54 C59 C58 -179.0(5) no . . . .
C55 C54 C59 C58 3.8(11) no . . . .
C59 C54 C55 C56 -3.2(11) no . . . .
C54 C55 C56 C57 1.0(11) no . . . .
C55 C56 C57 C58 0.4(11) no . . . .
C56 C57 C58 C59 0.3(11) no . . . .
C57 C58 C59 C54 -2.3(11) no . . . .
N61 C61 C62 C63 -178.9(9) no . . . .
N61 C61 C66 C65 178.6(9) no . . . .
C62 C61 C66 C65 2.6(19) no . . . .
C66 C61 C62 C63 -2.7(18) no . . . .
C61 C62 C63 C64 1(2) no . . . .
C62 C63 C64 C65 2(3) no . . . .
C63 C64 C65 C66 -2(3) no . . . .
C64 C65 C66 C61 -0(2) 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
S1 C6 3.471(8) no . .
S1 C7 3.153(9) no . .
S1 C14 3.171(7) no . .
S1 C20 3.286(7) no . .
S1 C23 3.456(8) no . .
S21 C36 3.492(8) no . .
S21 C37 3.155(9) no . .
S21 C44 3.294(8) no . .
S21 C50 3.160(8) no . .
S21 C53 3.465(8) no . .
O1 C2 3.089(10) no . .
O1 C5 3.465(9) no . .
O1 C7 3.306(11) no . .
O1 C13 3.027(9) no . .
O1 C20 2.830(10) no . .
O1 C22 3.183(11) no . .
O2 C5 3.023(9) no . .
O2 C6 3.147(10) no . .
O2 C7 3.287(10) no . .
O2 C9 3.012(9) no . .
O2 C14 2.924(9) no . .
O2 C16 3.206(9) no . .
O4 C23 3.232(9) no . .
O21 C32 3.065(9) no . .
O21 C35 3.484(9) no . .
O21 C37 3.318(10) no . .
O21 C39 3.049(9) no . .
O21 C44 2.845(10) no . .
O21 C46 3.308(11) no . .
O22 C35 3.037(8) no . .
O22 C36 3.184(10) no . .
O22 C37 3.275(10) no . .
O22 C43 3.010(9) no . .
O22 C50 2.909(10) no . .
O22 C52 3.198(10) no . .
O23 C2 2.717(10) no . .
O23 C3 3.090(11) no . .
O23 C25 2.784(10) no . .
O23 C29 3.490(9) no . .
O34 C53 3.174(9) no . .
O53 C32 2.722(9) no . .
O53 C33 3.155(10) no . .
O53 C55 2.798(10) no . .
O53 C59 3.538(9) no . .
O61 C66 2.724(15) no . .
N1 C9 3.330(9) no . .
N1 C14 3.334(9) no . .
N23 C3 3.140(11) no . .
N31 C43 3.310(9) no . .
N31 C50 3.340(9) no . .
N53 C33 3.178(10) no . .
C2 C7 3.317(12) no . .
C2 C8 3.164(10) no . .
C3 C6 3.583(12) no . .
C3 C7 3.031(13) no . .
C5 C23 3.522(11) no . .
C8 C11 2.819(10) no . .
C8 C22 3.522(11) no . .
C8 C23 3.186(10) no . .
C9 C12 2.803(10) no . .
C10 C13 2.796(10) no . .
C10 C15 2.967(11) no . .
C10 C16 3.167(11) no . .
C10 C18 3.208(14) no . .
C12 C18 3.479(13) no . .
C12 C19 2.923(12) no . .
C12 C21 2.899(11) no . .
C12 C22 3.140(12) no . .
C13 C23 3.551(10) no . .
C23 C25 3.535(12) no . .
C23 C29 2.943(11) no . .
C24 C27 2.745(12) no . .
C25 C28 2.782(12) no . .
C26 C29 2.781(12) no . .
C32 C37 3.326(12) no . .
C32 C38 3.175(10) no . .
C33 C36 3.564(12) no . .
C33 C37 2.997(12) no . .
C35 C53 3.478(11) no . .
C38 C41 2.807(11) no . .
C38 C46 3.573(11) no . .
C38 C52 3.567(10) no . .
C38 C53 3.218(10) no . .
C39 C42 2.776(10) no . .
C40 C43 2.790(11) no . .
C40 C45 2.932(12) no . .
C40 C46 3.114(12) no . .
C40 C48 3.411(13) no . .
C42 C48 3.274(13) no . .
C42 C49 2.987(13) no . .
C42 C51 2.935(12) no . .
C42 C52 3.143(12) no . .
C53 C55 3.527(11) no . .
C53 C59 2.927(11) no . .
C54 C57 2.736(11) no . .
C55 C58 2.775(11) no . .
C56 C59 2.798(12) no . .
C61 C64 2.77(3) no . .
C62 C65 2.87(2) no . .
C63 C66 2.73(2) no . .
O2 C21 3.431(10) no . 3_455
O2 C27 3.513(10) no . 1_565
O4 C55 3.310(9) no . .
O22 C45 3.539(10) no . 3_555
O22 C57 3.540(10) no . 1_565
O23 O61 2.680(10) no . 3_545
O23 N61 3.211(11) no . 3_545
O23 C6 3.220(10) no . 3_545
O23 C37 3.427(10) no . 1_545
O34 C25 3.310(10) no . 1_565
O53 O61 3.587(10) no . .
O53 N61 3.099(10) no . .
O53 C36 3.159(10) no . 3_445
O61 O23 2.680(10) no . 3_455
O61 O53 3.587(10) no . .
O61 C7 3.431(12) no . .
O61 C21 3.573(12) no . 3_455
N61 O23 3.211(11) no . 3_455
N61 O53 3.099(10) no . .
N61 C33 3.578(12) no . .
C3 C55 3.573(11) no . .
C6 O23 3.220(10) no . 3_455
C6 C25 3.468(11) no . 3_455
C7 O61 3.431(12) no . .
C21 O2 3.431(10) no . 3_545
C21 O61 3.573(12) no . 3_545
C25 O34 3.310(10) no . 1_545
C25 C6 3.468(11) no . 3_545
C27 O2 3.513(10) no . 1_545
C33 N61 3.578(12) no . .
C33 C61 3.595(14) no . .
C36 O53 3.159(10) no . 3_555
C36 C55 3.389(11) no . 3_555
C37 O23 3.427(10) no . 1_565
C45 O22 3.539(10) no . 3_445
C55 O4 3.310(9) no . .
C55 C3 3.573(11) no . .
C55 C36 3.389(11) no . 3_445
C57 O22 3.540(10) no . 1_545
C61 C33 3.595(14) no . .
S1 H2 2.6632 no . .
S1 H6C 3.2082 no . .
S1 H7A 3.1466 no . .
S1 H7C 2.9708 no . .
S1 H14 2.6346 no . .
S1 H20 2.8081 no . .
S1 H22C 3.5347 no . .
S1 H23 3.4838 no . .
S21 H32 2.6583 no . .
S21 H36C 3.2300 no . .
S21 H37A 3.1377 no . .
S21 H37C 2.9774 no . .
S21 H44 2.7913 no . .
S21 H50 2.6272 no . .
S21 H53 3.5212 no . .
O1 H2 2.6289 no . .
O1 H7A 2.9181 no . .
O1 H7C 3.1251 no . .
O1 H20 2.1696 no . .
O1 H22B 3.5835 no . .
O1 H22C 2.6775 no . .
O2 H6B 3.5592 no . .
O2 H6C 2.5058 no . .
O2 H7C 2.7509 no . .
O2 H14 2.3499 no . .
O2 H16B 2.6459 no . .
O4 H2 3.1072 no . .
O4 H6A 2.5953 no . .
O4 H6B 2.4927 no . .
O4 H6C 3.1949 no . .
O4 H7A 2.6855 no . .
O4 H7B 2.5880 no . .
O4 H7C 3.2505 no . .
O4 H23 3.5033 no . .
O21 H32 2.6181 no . .
O21 H37A 2.9184 no . .
O21 H37C 3.1478 no . .
O21 H44 2.1302 no . .
O21 H46C 2.8682 no . .
O22 H36C 2.5447 no . .
O22 H37A 3.5950 no . .
O22 H37C 2.7328 no . .
O22 H50 2.3183 no . .
O22 H52B 2.6848 no . .
O22 H52C 3.5387 no . .
O23 H2 2.6146 no . .
O23 H3A 2.6967 no . .
O23 H3B 3.4153 no . .
O23 H21C 2.9764 no . .
O23 H23 3.0926 no . .
O23 H25 2.5627 no . .
O34 H32 3.1141 no . .
O34 H36A 2.6251 no . .
O34 H36B 2.5252 no . .
O34 H36C 3.2122 no . .
O34 H37A 2.6871 no . .
O34 H37B 2.6077 no . .
O34 H37C 3.2620 no . .
O34 H53 3.4066 no . .
O53 H32 2.5938 no . .
O53 H33A 2.7567 no . .
O53 H33B 3.5128 no . .
O53 H45B 2.8533 no . .
O53 H53 3.1320 no . .
O53 H55 2.5488 no . .
O61 H66 2.3608 no . .
N1 H3A 3.1488 no . .
N1 H3B 2.8640 no . .
N1 H6A 3.3429 no . .
N1 H6B 2.6641 no . .
N1 H6C 2.7253 no . .
N1 H7A 2.6338 no . .
N1 H7B 3.3508 no . .
N1 H7C 2.8310 no . .
N1 H14 2.5455 no . .
N1 H20 3.4091 no . .
N1 H23 2.5464 no . .
N23 H2 2.6192 no . .
N23 H3A 2.8378 no . .
N23 H21C 2.9383 no . .
N23 H25 2.5967 no . .
N23 H29 2.6342 no . .
N31 H33A 3.1338 no . .
N31 H33B 2.8202 no . .
N31 H36A 3.3450 no . .
N31 H36B 2.6810 no . .
N31 H36C 2.7227 no . .
N31 H37A 2.6350 no . .
N31 H37B 3.3553 no . .
N31 H37C 2.8320 no . .
N31 H44 3.4566 no . .
N31 H50 2.5704 no . .
N31 H53 2.5378 no . .
N53 H32 2.6362 no . .
N53 H33A 2.8761 no . .
N53 H45B 2.9262 no . .
N53 H55 2.5750 no . .
N53 H59 2.6301 no . .
N61 H62 2.6123 no . .
N61 H66 2.6056 no . .
C2 H7A 3.0723 no . .
C2 H20 3.0182 no . .
C3 H7A 2.8057 no . .
C3 H7B 3.3846 no . .
C3 H23 3.1604 no . .
C5 H2 3.0662 no . .
C5 H3A 3.1613 no . .
C5 H3B 2.6910 no . .
C5 H14 3.2163 no . .
C6 H7A 3.3370 no . .
C6 H7B 2.7483 no . .
C6 H7C 2.6492 no . .
C6 H14 2.8048 no . .
C7 H2 3.5741 no . .
C7 H3B 2.8910 no . .
C7 H6A 2.6700 no . .
C7 H6B 3.3379 no . .
C7 H6C 2.7275 no . .
C8 H2 3.1450 no . .
C8 H10 3.2622 no . .
C8 H12 3.2602 no . .
C8 H14 2.6581 no . .
C8 H16B 3.5046 no . .
C8 H20 2.6958 no . .
C8 H22C 3.3596 no . .
C8 H23 2.9825 no . .
C8 H29 3.5781 no . .
C9 H15A 3.3601 no . .
C9 H15B 2.6982 no . .
C9 H15C 2.7236 no . .
C9 H16A 2.7617 no . .
C9 H16B 2.7187 no . .
C9 H16C 3.3795 no . .
C9 H23 3.0956 no . .
C9 H29 3.4751 no . .
C10 H12 3.2447 no . .
C10 H14 3.2855 no . .
C10 H15B 3.1851 no . .
C10 H15C 2.6859 no . .
C10 H16A 2.9274 no . .
C10 H16B 3.4609 no . .
C10 H17 2.6695 no . .
C10 H18A 3.4205 no . .
C10 H18C 3.0122 no . .
C10 H29 3.3097 no . .
C11 H18A 2.6392 no . .
C11 H18B 3.3489 no . .
C11 H18C 2.7665 no . .
C11 H19A 2.8281 no . .
C11 H19B 2.6771 no . .
C11 H19C 3.3717 no . .
C11 H29 3.2267 no . .
C12 H10 3.2436 no . .
C12 H17 3.2592 no . .
C12 H18A 3.2772 no . .
C12 H19A 2.8623 no . .
C12 H19B 2.8215 no . .
C12 H20 3.2780 no . .
C12 H21B 2.6771 no . .
C12 H21C 3.0129 no . .
C12 H22A 2.8688 no . .
C12 H22C 3.4812 no . .
C12 H29 3.2119 no . .
C13 H2 3.3317 no . .
C13 H21A 3.3643 no . .
C13 H21B 2.7719 no . .
C13 H21C 2.6651 no . .
C13 H22A 2.6735 no . .
C13 H22B 3.3378 no . .
C13 H22C 2.6734 no . .
C13 H23 3.5650 no . .
C13 H29 3.4068 no . .
C14 H6B 3.3825 no . .
C14 H6C 3.4341 no . .
C14 H10 2.5940 no . .
C14 H23 3.3138 no . .
C15 H10 2.7645 no . .
C15 H16A 2.7501 no . .
C15 H16B 3.3760 no . .
C15 H16C 2.7139 no . .
C15 H23 3.2004 no . .
C16 H10 3.0003 no . .
C16 H15A 2.6982 no . .
C16 H15B 3.3777 no . .
C16 H15C 2.7604 no . .
C17 H10 2.6721 no . .
C17 H12 2.6998 no . .
C18 H10 3.1311 no . .
C18 H12 3.5810 no . .
C18 H19A 2.6398 no . .
C18 H19B 3.3563 no . .
C18 H19C 2.7481 no . .
C18 H28 3.1801 no . .
C18 H29 3.5714 no . .
C19 H12 2.5682 no . .
C19 H18A 2.8085 no . .
C19 H18B 2.5973 no . .
C19 H18C 3.3433 no . .
C20 H2 3.0081 no . .
C20 H12 2.5688 no . .
C21 H2 3.5332 no . .
C21 H12 2.6021 no . .
C21 H22A 2.7236 no . .
C21 H22B 2.6661 no . .
C21 H22C 3.3455 no . .
C22 H12 3.0375 no . .
C22 H21A 2.7298 no . .
C22 H21B 2.6692 no . .
C22 H21C 3.3413 no . .
C23 H3A 2.5631 no . .
C23 H3B 3.2977 no . .
C23 H15B 3.3331 no . .
C23 H20 3.5115 no . .
C23 H21C 3.3591 no . .
C23 H29 2.7520 no . .
C24 H21C 3.3735 no . .
C24 H23 2.5615 no . .
C24 H26 3.2319 no . .
C24 H28 3.2385 no . .
C25 H27 3.2524 no . .
C25 H29 3.2871 no . .
C26 H28 3.2437 no . .
C27 H25 3.2563 no . .
C27 H29 3.2894 no . .
C28 H18A 3.0975 no . .
C28 H26 3.2442 no . .
C29 H18A 3.3118 no . .
C29 H21C 3.4549 no . .
C29 H23 2.7265 no . .
C29 H25 3.2849 no . .
C29 H27 3.2837 no . .
C32 H37A 3.0774 no . .
C32 H44 3.0844 no . .
C33 H37A 2.7705 no . .
C33 H37B 3.3575 no . .
C33 H53 3.1294 no . .
C35 H32 3.1023 no . .
C35 H33A 3.1286 no . .
C35 H33B 2.6436 no . .
C35 H50 3.2129 no . .
C35 H53 3.5601 no . .
C36 H37A 3.3599 no . .
C36 H37B 2.7779 no . .
C36 H37C 2.6751 no . .
C36 H50 2.7920 no . .
C37 H33B 2.8236 no . .
C37 H36A 2.6907 no . .
C37 H36B 3.3672 no . .
C37 H36C 2.7477 no . .
C38 H32 3.1533 no . .
C38 H40 3.2620 no . .
C38 H42 3.2390 no . .
C38 H44 2.7094 no . .
C38 H46C 3.4183 no . .
C38 H50 2.6450 no . .
C38 H52B 3.3987 no . .
C38 H53 3.0684 no . .
C38 H59 3.5972 no . .
C39 H32 3.3332 no . .
C39 H45A 2.7818 no . .
C39 H45B 2.6634 no . .
C39 H45C 3.3652 no . .
C39 H46A 2.6928 no . .
C39 H46B 3.3475 no . .
C39 H46C 2.6774 no . .
C39 H59 3.5072 no . .
C40 H42 3.2165 no . .
C40 H44 3.2793 no . .
C40 H45A 2.7219 no . .
C40 H45B 3.0533 no . .
C40 H46A 2.8454 no . .
C40 H46C 3.4297 no . .
C40 H47 2.5870 no . .
C40 H48B 3.2022 no . .
C40 H59 3.3121 no . .
C41 H48A 2.7370 no . .
C41 H48B 2.6737 no . .
C41 H48C 3.3499 no . .
C41 H49A 2.6802 no . .
C41 H49B 2.7988 no . .
C41 H49C 3.3702 no . .
C41 H59 3.2062 no . .
C42 H40 3.2139 no . .
C42 H47 3.2897 no . .
C42 H48A 3.0797 no . .
C42 H48B 3.5486 no . .
C42 H49A 3.0458 no . .
C42 H49B 2.8236 no . .
C42 H50 3.2752 no . .
C42 H51B 3.1765 no . .
C42 H51C 2.6353 no . .
C42 H52A 2.9357 no . .
C42 H52B 3.3886 no . .
C42 H59 3.1907 no . .
C43 H51A 3.3549 no . .
C43 H51B 2.7296 no . .
C43 H51C 2.7154 no . .
C43 H52A 2.7650 no . .
C43 H52B 2.6426 no . .
C43 H52C 3.3459 no . .
C43 H53 3.1515 no . .
C43 H59 3.4320 no . .
C44 H32 3.0277 no . .
C44 H40 2.5689 no . .
C45 H32 3.4675 no . .
C45 H40 2.6672 no . .
C45 H46A 2.7029 no . .
C45 H46B 2.6572 no . .
C45 H46C 3.3338 no . .
C46 H40 2.9787 no . .
C46 H45A 2.6432 no . .
C46 H45B 3.3324 no . .
C46 H45C 2.7183 no . .
C47 H40 2.6743 no . .
C47 H42 2.6595 no . .
C48 H40 3.4636 no . .
C48 H42 3.2268 no . .
C48 H49A 3.3483 no . .
C48 H49B 2.6599 no . .
C48 H49C 2.7213 no . .
C48 H58 3.1905 no . .
C48 H59 3.5043 no . .
C49 H42 2.7196 no . .
C49 H48A 2.6874 no . .
C49 H48B 3.3533 no . .
C49 H48C 2.6829 no . .
C50 H36B 3.3956 no . .
C50 H36C 3.3901 no . .
C50 H42 2.5653 no . .
C50 H53 3.3652 no . .
C51 H36B 3.5643 no . .
C51 H42 2.6657 no . .
C51 H52A 2.7055 no . .
C51 H52B 3.3705 no . .
C51 H52C 2.7463 no . .
C51 H53 3.2818 no . .
C52 H42 3.0141 no . .
C52 H51A 2.6807 no . .
C52 H51B 3.3770 no . .
C52 H51C 2.7536 no . .
C53 H33A 2.5648 no . .
C53 H33B 3.3194 no . .
C53 H45B 3.3706 no . .
C53 H51B 3.4197 no . .
C53 H59 2.7381 no . .
C54 H45B 3.4629 no . .
C54 H53 2.5794 no . .
C54 H56 3.2231 no . .
C54 H58 3.2278 no . .
C55 H57 3.2635 no . .
C55 H59 3.2846 no . .
C56 H58 3.2544 no . .
C57 H55 3.2642 no . .
C57 H59 3.2944 no . .
C58 H48A 3.5306 no . .
C58 H48B 3.2525 no . .
C58 H56 3.2611 no . .
C59 H48B 3.3817 no . .
C59 H53 2.7113 no . .
C59 H55 3.2844 no . .
C59 H57 3.2825 no . .
C61 H63 3.2622 no . .
C61 H65 3.3425 no . .
C62 H64 3.2656 no . .
C62 H66 3.2469 no . .
C63 H65 3.3192 no . .
C64 H62 3.2816 no . .
C64 H66 3.2000 no . .
C65 H63 3.2978 no . .
C66 H62 3.2678 no . .
C66 H64 3.2057 no . .
H2 H3A 2.6652 no . .
H2 H3B 2.2527 no . .
H2 H7A 3.0791 no . .
H2 H20 2.1902 no . .
H2 H21C 3.2143 no . .
H2 H23 2.7869 no . .
H3A H23 3.2225 no . .
H3B H7A 2.4050 no . .
H3B H7B 3.1719 no . .
H6A H7A 3.5859 no . .
H6A H7B 2.5560 no . .
H6A H7C 2.8710 no . .
H6B H7C 3.5621 no . .
H6B H14 2.4857 no . .
H6B H15A 3.3546 no . .
H6B H15B 3.5082 no . .
H6C H7A 3.5788 no . .
H6C H7B 3.1072 no . .
H6C H7C 2.5113 no . .
H6C H14 2.4915 no . .
H6C H16C 3.5835 no . .
H10 H14 3.5379 no . .
H10 H15A 3.5989 no . .
H10 H15B 3.1698 no . .
H10 H15C 2.2111 no . .
H10 H16A 2.5186 no . .
H10 H16B 3.4783 no . .
H10 H17 2.5257 no . .
H10 H18A 3.5407 no . .
H10 H18C 2.6923 no . .
H12 H17 3.5131 no . .
H12 H18A 3.2921 no . .
H12 H19A 2.2754 no . .
H12 H19B 2.4527 no . .
H12 H19C 3.5386 no . .
H12 H20 3.5060 no . .
H12 H21A 3.4998 no . .
H12 H21B 2.0844 no . .
H12 H21C 2.8644 no . .
H12 H22A 2.5651 no . .
H12 H22C 3.5876 no . .
H14 H15A 2.3548 no . .
H14 H15B 2.3391 no . .
H14 H15C 2.8558 no . .
H14 H16A 2.8656 no . .
H14 H16B 2.3608 no . .
H14 H16C 2.3565 no . .
H14 H23 3.0841 no . .
H15A H16A 2.9989 no . .
H15A H16B 3.5850 no . .
H15A H16C 2.5071 no . .
H15B H16C 3.5917 no . .
H15B H23 2.3896 no . .
H15B H29 3.2527 no . .
H15C H16A 2.6129 no . .
H15C H16C 3.0379 no . .
H17 H18A 2.8684 no . .
H17 H18B 2.4375 no . .
H17 H18C 2.3108 no . .
H17 H19A 2.8548 no . .
H17 H19B 2.4124 no . .
H17 H19C 2.2985 no . .
H18A H19A 2.5938 no . .
H18A H19C 3.2083 no . .
H18A H28 2.4281 no . .
H18A H29 2.8812 no . .
H18B H19A 2.7343 no . .
H18B H19B 3.5354 no . .
H18B H19C 2.4843 no . .
H18C H19A 3.5775 no . .
H18C H19C 3.5577 no . .
H18C H28 3.1297 no . .
H18C H29 3.5602 no . .
H20 H21A 2.3245 no . .
H20 H21B 2.8597 no . .
H20 H21C 2.3891 no . .
H20 H22A 2.8460 no . .
H20 H22B 2.3513 no . .
H20 H22C 2.3246 no . .
H21A H22A 3.0741 no . .
H21A H22B 2.5272 no . .
H21A H22C 3.5968 no . .
H21B H22A 2.5237 no . .
H21B H22B 2.8970 no . .
H21B H22C 3.5803 no . .
H21C H22A 3.5872 no . .
H21C H22B 3.5750 no . .
H21C H29 3.2043 no . .
H23 H29 2.3994 no . .
H25 H26 2.3356 no . .
H26 H27 2.3060 no . .
H27 H28 2.3459 no . .
H28 H29 2.3643 no . .
H32 H33A 2.6455 no . .
H32 H33B 2.2633 no . .
H32 H37A 3.1263 no . .
H32 H44 2.2557 no . .
H32 H45B 3.1021 no . .
H32 H53 2.8363 no . .
H33A H53 3.2028 no . .
H33B H37A 2.3337 no . .
H33B H37B 3.1148 no . .
H36A H37B 2.5840 no . .
H36A H37C 2.8901 no . .
H36B H37C 3.5897 no . .
H36B H50 2.5164 no . .
H36B H51A 3.3487 no . .
H36B H51B 3.3733 no . .
H36B H53 3.5493 no . .
H36C H37A 3.5957 no . .
H36C H37B 3.1307 no . .
H36C H37C 2.5346 no . .
H36C H50 2.4336 no . .
H36C H52C 3.5762 no . .
H40 H44 3.5136 no . .
H40 H45A 2.1621 no . .
H40 H45B 2.9477 no . .
H40 H45C 3.5606 no . .
H40 H46A 2.4875 no . .
H40 H46C 3.4972 no . .
H40 H47 2.3794 no . .
H40 H48B 3.1308 no . .
H42 H47 3.5687 no . .
H42 H48A 2.8141 no . .
H42 H49A 2.8923 no . .
H42 H49B 2.2624 no . .
H42 H50 3.5100 no . .
H42 H51A 3.4989 no . .
H42 H51B 3.0702 no . .
H42 H51C 2.0869 no . .
H42 H52A 2.5679 no . .
H42 H52B 3.4632 no . .
H42 H59 3.5578 no . .
H44 H45A 2.8523 no . .
H44 H45B 2.3890 no . .
H44 H45C 2.3096 no . .
H44 H46A 2.8535 no . .
H44 H46B 2.3532 no . .
H44 H46C 2.3402 no . .
H45A H46A 2.4875 no . .
H45A H46B 2.8764 no . .
H45A H46C 3.5547 no . .
H45B H46A 3.5679 no . .
H45B H46B 3.5706 no . .
H45B H59 3.4223 no . .
H45C H46A 3.0570 no . .
H45C H46B 2.5190 no . .
H45C H46C 3.5881 no . .
H47 H48A 2.8578 no . .
H47 H48B 2.3665 no . .
H47 H48C 2.3373 no . .
H47 H49A 2.4109 no . .
H47 H49B 2.8715 no . .
H47 H49C 2.3326 no . .
H48A H49A 3.5636 no . .
H48A H49B 2.4732 no . .
H48A H49C 3.0190 no . .
H48A H58 2.7730 no . .
H48A H59 3.2632 no . .
H48B H49B 3.5639 no . .
H48B H58 2.7393 no . .
H48B H59 2.9983 no . .
H48C H49A 3.5899 no . .
H48C H49B 2.9211 no . .
H48C H49C 2.5343 no . .
H50 H51A 2.3576 no . .
H50 H51B 2.3311 no . .
H50 H51C 2.8524 no . .
H50 H52A 2.8807 no . .
H50 H52B 2.4105 no . .
H50 H52C 2.3505 no . .
H50 H53 3.1451 no . .
H51A H52A 2.9209 no . .
H51A H52B 3.5871 no . .
H51A H52C 2.5315 no . .
H51B H53 2.4792 no . .
H51B H59 3.2379 no . .
H51C H52A 2.5657 no . .
H51C H52C 3.0903 no . .
H53 H59 2.3927 no . .
H55 H56 2.3526 no . .
H56 H57 2.3248 no . .
H57 H58 2.3508 no . .
H58 H59 2.3473 no . .
H62 H63 2.3567 no . .
H63 H64 2.3092 no . .
H64 H65 2.3635 no . .
H65 H66 2.3594 no . .
S1 H27 3.3977 no . 1_565
S21 H49C 3.1098 no . 4_657
S21 H57 3.2296 no . 1_565
O1 H26 3.0668 no . 1_565
O1 H27 3.0964 no . 1_565
O1 H65 3.3580 no . 3_545
O1 H66 3.1372 no . 3_545
O2 H19C 2.7208 no . 4_656
O2 H21A 3.1135 no . 3_455
O2 H21B 3.1346 no . 3_455
O2 H21C 3.4897 no . 3_455
O2 H26 3.5587 no . 1_565
O2 H27 2.7584 no . 1_565
O4 H36A 3.5817 no . 3_445
O4 H55 2.5274 no . .
O4 H56 3.3827 no . .
O4 H64 3.1526 no . 1_545
O4 H65 3.5603 no . 1_545
O21 H49C 2.9113 no . 4_657
O21 H51A 3.3848 no . 3_455
O21 H56 3.4466 no . 1_565
O21 H57 2.8690 no . 1_565
O21 H62 3.5464 no . .
O21 H63 3.3940 no . .
O22 H45A 3.3658 no . 3_555
O22 H45B 3.4944 no . 3_555
O22 H45C 3.1791 no . 3_555
O22 H49C 2.8499 no . 4_657
O22 H57 2.6343 no . 1_565
O23 H6A 2.5718 no . 3_545
O23 H6C 3.0564 no . 3_545
O23 H37B 2.4520 no . 1_545
O34 H25 2.4052 no . 1_565
O34 H64 3.1423 no . 3_545
O53 H7B 2.6359 no . .
O53 H36A 2.7074 no . 3_445
O53 H36C 2.7677 no . 3_445
O61 H2 3.0526 no . 3_455
O61 H6A 3.1933 no . .
O61 H6C 3.4598 no . .
O61 H7B 3.0223 no . .
O61 H7C 2.9753 no . .
O61 H20 3.4463 no . 3_455
O61 H21A 3.0072 no . 3_455
O61 H21C 3.3834 no . 3_455
O61 H33A 3.2452 no . .
O61 H33B 3.2305 no . .
N23 H6A 3.4813 no . 3_545
N23 H37B 3.1845 no . 1_545
N53 H7B 3.1475 no . .
N53 H36C 3.5541 no . 3_445
N61 H2 3.3376 no . 3_455
N61 H3B 2.9705 no . 3_455
N61 H32 3.4793 no . .
N61 H33A 3.4074 no . .
N61 H33B 3.0441 no . .
N61 H37B 3.4438 no . 3_445
C3 H37B 3.1812 no . 1_545
C3 H55 3.0845 no . .
C3 H56 3.2766 no . .
C5 H55 3.3149 no . .
C6 H25 3.3155 no . 3_455
C6 H36A 3.5843 no . 3_445
C7 H26 3.2496 no . 1_565
C7 H33A 3.0395 no . .
C7 H55 3.1537 no . .
C8 H18B 3.0334 no . 4_656
C9 H18B 3.2539 no . 4_656
C10 H16A 3.4529 no . 2_656
C10 H18B 3.3173 no . 4_656
C11 H18B 3.2947 no . 4_656
C12 H18B 3.1928 no . 4_656
C13 H18B 3.0863 no . 4_656
C15 H17 3.3608 no . 2_656
C15 H22C 2.9841 no . 3_445
C16 H16A 3.1755 no . 2_656
C16 H19A 3.5114 no . 3_455
C16 H19A 3.4792 no . 4_656
C16 H19C 3.4802 no . 4_656
C17 H27 3.4959 no . 4_656
C17 H28 3.4886 no . 4_656
C19 H16B 3.0454 no . 4_646
C19 H21B 3.3668 no . 2_756
C19 H27 3.1312 no . 4_656
C19 H28 3.2089 no . 4_656
C20 H66 3.3777 no . 3_545
C21 H6C 3.2961 no . 3_545
C22 H15B 3.2365 no . 3_555
C22 H15C 3.4516 no . 3_555
C24 H6A 3.5635 no . 3_545
C24 H6C 3.5542 no . 3_545
C25 H6A 3.1953 no . 3_545
C25 H6B 3.0662 no . 3_545
C25 H6C 3.5993 no . 3_545
C25 H33B 3.5587 no . 1_545
C26 H6B 3.3612 no . 3_545
C26 H7C 3.2699 no . 1_545
C26 H15A 3.3790 no . 3_545
C26 H21A 3.5326 no . 3_445
C27 H15A 2.8958 no . 3_545
C27 H17 3.4558 no . 4_646
C27 H19C 3.2704 no . 4_646
C27 H21A 3.2297 no . 3_445
C27 H22B 3.4710 no . 3_445
C28 H15A 3.3614 no . 3_545
C28 H16C 3.1083 no . 3_545
C28 H17 3.4938 no . 4_646
C28 H19B 3.3429 no . 4_646
C28 H22A 3.5868 no . 3_445
C28 H22B 2.9254 no . 3_445
C29 H16C 3.3163 no . 3_545
C29 H22B 3.0520 no . 3_445
C33 H7B 3.5464 no . .
C33 H25 3.0091 no . 1_565
C35 H25 3.3800 no . 1_565
C36 H6A 3.5929 no . 3_555
C36 H55 2.9597 no . 3_555
C36 H64 3.4231 no . 3_545
C37 H3A 2.8533 no . 1_565
C37 H25 3.4786 no . 1_565
C37 H56 2.9961 no . 1_565
C38 H48C 2.9859 no . 4_657
C38 H49C 3.4411 no . 4_657
C39 H48C 3.2438 no . 4_657
C40 H48C 3.2830 no . 4_657
C41 H48C 3.1724 no . 4_657
C42 H48C 3.0107 no . 4_657
C43 H48C 2.9228 no . 4_657
C44 H62 3.4734 no . .
C45 H52B 3.5522 no . 3_445
C45 H58 3.5471 no . 3_455
C45 H62 3.5682 no . .
C46 H48A 3.3735 no . 3_455
C46 H49B 3.5960 no . 4_657
C46 H51C 3.2864 no . 3_455
C46 H58 3.2627 no . 3_455
C47 H52B 3.5823 no . 4_647
C48 H49A 3.5728 no . 4_647
C48 H52B 3.4726 no . 4_647
C49 H46C 3.1910 no . 4_647
C49 H51A 3.5998 no . 2_757
C49 H51C 3.3365 no . 2_757
C49 H57 3.2596 no . 4_657
C49 H58 3.4174 no . 4_657
C51 H46C 3.3348 no . 3_545
C51 H63 3.1354 no . 3_545
C52 H45A 3.5633 no . 3_555
C52 H48B 3.5434 no . 3_555
C52 H48C 3.5184 no . 4_657
C53 H63 3.4935 no . 3_545
C54 H36C 3.5579 no . 3_445
C55 H3B 3.1693 no . .
C55 H7B 3.2962 no . .
C55 H36A 3.2561 no . 3_445
C55 H36B 3.0121 no . 3_445
C55 H36C 3.3396 no . 3_445
C56 H3A 3.4549 no . .
C56 H3B 3.3829 no . .
C56 H36B 3.4047 no . 3_445
C56 H37A 3.5417 no . 1_545
C56 H37C 3.0331 no . 1_545
C56 H51A 2.9617 no . 3_445
C57 H37C 3.1793 no . 1_545
C57 H45C 3.0917 no . 3_545
C57 H49A 3.2907 no . 4_647
C57 H49C 3.4226 no . 4_647
C57 H51A 2.8194 no . 3_445
C58 H45C 3.1071 no . 3_545
C58 H46B 2.9676 no . 3_545
C58 H49A 3.1107 no . 4_647
C58 H51A 3.4433 no . 3_445
C58 H52C 3.2692 no . 3_445
C59 H46B 3.4023 no . 3_545
C59 H52C 3.2508 no . 3_445
C61 H2 3.5244 no . 3_455
C61 H3B 2.9804 no . 3_455
C61 H32 3.4332 no . .
C61 H33B 2.7809 no . .
C62 H3B 3.4697 no . 3_455
C62 H32 3.0795 no . .
C62 H33B 3.2036 no . .
C62 H44 3.4101 no . .
C63 H37A 3.4818 no . .
C63 H51B 3.2542 no . 3_455
C63 H53 3.3604 no . 3_455
C64 H36B 3.5182 no . 3_455
C64 H37A 3.5618 no . .
C64 H56 3.5906 no . 1_565
C65 H7A 3.4483 no . 3_455
C66 H2 3.2210 no . 3_455
C66 H3B 3.3516 no . 3_455
C66 H7A 3.4737 no . 3_455
C66 H20 3.4037 no . 3_455
C66 H33B 3.1690 no . .
H2 O61 3.0526 no . 3_545
H2 N61 3.3376 no . 3_545
H2 C61 3.5244 no . 3_545
H2 C66 3.2210 no . 3_545
H2 H66 2.7418 no . 3_545
H3A C37 2.8533 no . 1_545
H3A C56 3.4549 no . .
H3A H37A 2.8062 no . 1_545
H3A H37B 2.2903 no . 1_545
H3A H37C 3.0255 no . 1_545
H3A H55 3.3809 no . .
H3A H56 2.8497 no . .
H3B N61 2.9705 no . 3_545
H3B C55 3.1693 no . .
H3B C56 3.3829 no . .
H3B C61 2.9804 no . 3_545
H3B C62 3.4697 no . 3_545
H3B C66 3.3516 no . 3_545
H3B H37B 3.3688 no . 1_545
H3B H55 2.8382 no . .
H3B H56 3.2068 no . .
H3B H66 3.5077 no . 3_545
H6A O23 2.5718 no . 3_455
H6A O61 3.1933 no . .
H6A N23 3.4813 no . 3_455
H6A C24 3.5635 no . 3_455
H6A C25 3.1953 no . 3_455
H6A C36 3.5929 no . 3_445
H6A H25 2.8186 no . 3_455
H6A H36A 2.7061 no . 3_445
H6B C25 3.0662 no . 3_455
H6B C26 3.3612 no . 3_455
H6B H25 3.0227 no . 3_455
H6B H26 3.5308 no . 3_455
H6B H65 3.2655 no . 1_545
H6C O23 3.0564 no . 3_455
H6C O61 3.4598 no . .
H6C C21 3.2961 no . 3_455
H6C C24 3.5542 no . 3_455
H6C C25 3.5993 no . 3_455
H6C H21A 3.1349 no . 3_455
H6C H21B 3.5720 no . 3_455
H6C H21C 2.7105 no . 3_455
H7A C65 3.4483 no . 3_545
H7A C66 3.4737 no . 3_545
H7A H26 3.0958 no . 1_565
H7A H33A 3.0675 no . .
H7A H55 3.2784 no . .
H7B O53 2.6359 no . .
H7B O61 3.0223 no . .
H7B N53 3.1475 no . .
H7B C33 3.5464 no . .
H7B C55 3.2962 no . .
H7B H33A 2.5914 no . .
H7B H36A 3.2197 no . 3_445
H7B H55 2.5280 no . .
H7C O61 2.9753 no . .
H7C C26 3.2699 no . 1_565
H7C H21A 3.2548 no . 3_455
H7C H26 2.5521 no . 1_565
H7C H33A 2.9612 no . .
H10 H10 3.2265 no . 2_656
H10 H15C 3.1786 no . 2_656
H10 H16A 2.8730 no . 2_656
H12 H16B 3.5039 no . 3_545
H12 H19B 3.5700 no . 2_756
H15A C26 3.3790 no . 3_455
H15A C27 2.8958 no . 3_455
H15A C28 3.3614 no . 3_455
H15A H17 2.9241 no . 2_656
H15A H22C 3.0314 no . 3_445
H15A H27 2.7979 no . 3_455
H15A H28 3.5715 no . 3_455
H15B C22 3.2365 no . 3_445
H15B H22B 2.9638 no . 3_445
H15B H22C 2.6606 no . 3_445
H15B H65 3.5833 no . 1_545
H15C C22 3.4516 no . 3_445
H15C H10 3.1786 no . 2_656
H15C H17 2.9010 no . 2_656
H15C H18C 3.3713 no . 2_656
H15C H22A 3.5620 no . 3_445
H15C H22B 3.5387 no . 3_445
H15C H22C 2.7627 no . 3_445
H16A C10 3.4529 no . 2_656
H16A C16 3.1755 no . 2_656
H16A H10 2.8730 no . 2_656
H16A H16A 2.2719 no . 2_656
H16A H16B 3.3339 no . 2_656
H16A H18A 3.5341 no . 3_455
H16A H19A 3.2918 no . 3_455
H16A H19A 3.4112 no . 4_656
H16B C19 3.0454 no . 4_656
H16B H12 3.5039 no . 3_455
H16B H16A 3.3339 no . 2_656
H16B H19A 3.2216 no . 3_455
H16B H19A 2.6938 no . 4_656
H16B H19B 3.5881 no . 4_656
H16B H19C 2.5358 no . 4_656
H16B H21B 2.8750 no . 3_455
H16B H21C 3.5381 no . 3_455
H16C C28 3.1083 no . 3_455
H16C C29 3.3163 no . 3_455
H16C H18A 2.9818 no . 3_455
H16C H19A 3.4403 no . 3_455
H16C H21B 3.4976 no . 3_455
H16C H21C 3.5345 no . 3_455
H16C H28 3.1053 no . 3_455
H16C H29 3.4522 no . 3_455
H17 C15 3.3608 no . 2_656
H17 C27 3.4558 no . 4_656
H17 C28 3.4938 no . 4_656
H17 H15A 2.9241 no . 2_656
H17 H15C 2.9010 no . 2_656
H17 H27 2.8885 no . 4_656
H17 H28 2.9637 no . 4_656
H18A H16A 3.5341 no . 3_545
H18A H16C 2.9818 no . 3_545
H18B C8 3.0334 no . 4_646
H18B C9 3.2539 no . 4_646
H18B C10 3.3173 no . 4_646
H18B C11 3.2947 no . 4_646
H18B C12 3.1928 no . 4_646
H18B C13 3.0862 no . 4_646
H18B H22A 3.4963 no . 4_646
H18B H22C 3.1434 no . 4_646
H18C H15C 3.3713 no . 2_656
H18C H22A 3.3192 no . 4_646
H18C H22C 3.3083 no . 4_646
H19A C16 3.5114 no . 3_545
H19A C16 3.4792 no . 4_646
H19A H16A 3.2918 no . 3_545
H19A H16A 3.4112 no . 4_646
H19A H16B 3.2216 no . 3_545
H19A H16B 2.6938 no . 4_646
H19A H16C 3.4403 no . 3_545
H19A H19A 3.0077 no . 2_756
H19A H21B 3.5718 no . 2_756
H19B C28 3.3429 no . 4_656
H19B H12 3.5700 no . 2_756
H19B H16B 3.5881 no . 4_646
H19B H21B 3.1202 no . 2_756
H19B H22A 3.2077 no . 2_756
H19B H27 3.1590 no . 4_656
H19B H28 2.5993 no . 4_656
H19C O2 2.7208 no . 4_646
H19C C16 3.4802 no . 4_646
H19C C27 3.2704 no . 4_656
H19C H16B 2.5358 no . 4_646
H19C H21B 2.8969 no . 2_756
H19C H27 2.4827 no . 4_656
H19C H28 3.2282 no . 4_656
H20 O61 3.4463 no . 3_545
H20 C66 3.4037 no . 3_545
H20 H66 2.5254 no . 3_545
H21A O2 3.1135 no . 3_545
H21A O61 3.0072 no . 3_545
H21A C26 3.5326 no . 3_555
H21A C27 3.2297 no . 3_555
H21A H6C 3.1349 no . 3_545
H21A H7C 3.2548 no . 3_545
H21A H27 3.2041 no . 3_555
H21A H66 3.3301 no . 3_545
H21B O2 3.1346 no . 3_545
H21B C19 3.3668 no . 2_756
H21B H6C 3.5720 no . 3_545
H21B H16B 2.8750 no . 3_545
H21B H16C 3.4976 no . 3_545
H21B H19A 3.5718 no . 2_756
H21B H19B 3.1202 no . 2_756
H21B H19C 2.8969 no . 2_756
H21B H27 3.5002 no . 3_555
H21C O2 3.4897 no . 3_545
H21C O61 3.3834 no . 3_545
H21C H6C 2.7105 no . 3_545
H21C H16B 3.5381 no . 3_545
H21C H16C 3.5345 no . 3_545
H22A C28 3.5868 no . 3_555
H22A H15C 3.5620 no . 3_555
H22A H18B 3.4963 no . 4_656
H22A H18C 3.3192 no . 4_656
H22A H19B 3.2077 no . 2_756
H22A H28 3.2579 no . 3_555
H22B C27 3.4710 no . 3_555
H22B C28 2.9254 no . 3_555
H22B C29 3.0520 no . 3_555
H22B H15B 2.9638 no . 3_555
H22B H15C 3.5387 no . 3_555
H22B H28 3.0380 no . 3_555
H22B H29 3.2508 no . 3_555
H22B H66 3.4139 no . 3_545
H22C C15 2.9841 no . 3_555
H22C H15A 3.0314 no . 3_555
H22C H15B 2.6606 no . 3_555
H22C H15C 2.7627 no . 3_555
H22C H18B 3.1434 no . 4_656
H22C H18C 3.3083 no . 4_656
H23 H65 3.5147 no . 1_545
H25 O34 2.4052 no . 1_545
H25 C6 3.3155 no . 3_545
H25 C33 3.0091 no . 1_545
H25 C35 3.3800 no . 1_545
H25 C37 3.4786 no . 1_545
H25 H6A 2.8186 no . 3_545
H25 H6B 3.0227 no . 3_545
H25 H33A 3.1402 no . 1_545
H25 H33B 2.9313 no . 1_545
H25 H37B 2.9236 no . 1_545
H26 O1 3.0668 no . 1_545
H26 O2 3.5587 no . 1_545
H26 C7 3.2496 no . 1_545
H26 H6B 3.5308 no . 3_545
H26 H7A 3.0958 no . 1_545
H26 H7C 2.5521 no . 1_545
H26 H33A 3.2675 no . 1_545
H26 H65 3.3281 no . 3_535
H27 S1 3.3977 no . 1_545
H27 O1 3.0964 no . 1_545
H27 O2 2.7584 no . 1_545
H27 C17 3.4959 no . 4_646
H27 C19 3.1312 no . 4_646
H27 H15A 2.7979 no . 3_545
H27 H17 2.8885 no . 4_646
H27 H19B 3.1590 no . 4_646
H27 H19C 2.4827 no . 4_646
H27 H21A 3.2041 no . 3_445
H27 H21B 3.5002 no . 3_445
H28 C17 3.4886 no . 4_646
H28 C19 3.2089 no . 4_646
H28 H15A 3.5715 no . 3_545
H28 H16C 3.1053 no . 3_545
H28 H17 2.9637 no . 4_646
H28 H19B 2.5993 no . 4_646
H28 H19C 3.2282 no . 4_646
H28 H22A 3.2579 no . 3_445
H28 H22B 3.0380 no . 3_445
H29 H16C 3.4522 no . 3_545
H29 H22B 3.2508 no . 3_445
H32 N61 3.4793 no . .
H32 C61 3.4332 no . .
H32 C62 3.0795 no . .
H32 H62 2.7713 no . .
H33A O61 3.2452 no . .
H33A N61 3.4074 no . .
H33A C7 3.0395 no . .
H33A H7A 3.0675 no . .
H33A H7B 2.5914 no . .
H33A H7C 2.9612 no . .
H33A H25 3.1402 no . 1_565
H33A H26 3.2675 no . 1_565
H33B O61 3.2305 no . .
H33B N61 3.0441 no . .
H33B C25 3.5587 no . 1_565
H33B C61 2.7809 no . .
H33B C62 3.2036 no . .
H33B C66 3.1690 no . .
H33B H25 2.9313 no . 1_565
H33B H62 3.5384 no . .
H33B H66 3.4601 no . .
H36A O4 3.5817 no . 3_555
H36A O53 2.7074 no . 3_555
H36A C6 3.5843 no . 3_555
H36A C55 3.2561 no . 3_555
H36A H6A 2.7061 no . 3_555
H36A H7B 3.2197 no . 3_555
H36A H55 2.6068 no . 3_555
H36A H64 3.4888 no . 3_545
H36B C55 3.0121 no . 3_555
H36B C56 3.4047 no . 3_555
H36B C64 3.5182 no . 3_545
H36B H55 2.6800 no . 3_555
H36B H56 3.3843 no . 3_555
H36B H63 3.4150 no . 3_545
H36B H64 2.6836 no . 3_545
H36C O53 2.7677 no . 3_555
H36C N53 3.5541 no . 3_555
H36C C54 3.5579 no . 3_555
H36C C55 3.3396 no . 3_555
H36C H45B 3.1608 no . 3_555
H36C H55 3.1172 no . 3_555
H37A C56 3.5417 no . 1_565
H37A C63 3.4818 no . .
H37A C64 3.5618 no . .
H37A H3A 2.8062 no . 1_565
H37A H56 2.6953 no . 1_565
H37B O23 2.4520 no . 1_565
H37B N23 3.1845 no . 1_565
H37B N61 3.4438 no . 3_555
H37B C3 3.1812 no . 1_565
H37B H3A 2.2903 no . 1_565
H37B H3B 3.3688 no . 1_565
H37B H25 2.9236 no . 1_565
H37B H56 3.3498 no . 1_565
H37C C56 3.0331 no . 1_565
H37C C57 3.1793 no . 1_565
H37C H3A 3.0255 no . 1_565
H37C H56 2.5247 no . 1_565
H37C H57 2.8152 no . 1_565
H40 H46A 3.5922 no . 2_657
H42 H48C 3.5225 no . 4_657
H44 C62 3.4101 no . .
H44 H62 2.6834 no . .
H45A O22 3.3658 no . 3_445
H45A C52 3.5633 no . 3_445
H45A H47 3.0035 no . 2_657
H45A H52B 2.8637 no . 3_445
H45A H52C 3.3717 no . 3_445
H45A H58 3.5478 no . 3_455
H45B O22 3.4944 no . 3_445
H45B H36C 3.1608 no . 3_445
H45B H52B 3.4453 no . 3_445
H45B H52C 3.3139 no . 3_445
H45C O22 3.1791 no . 3_445
H45C C57 3.0917 no . 3_455
H45C C58 3.1071 no . 3_455
H45C H57 2.8499 no . 3_455
H45C H58 2.8661 no . 3_455
H45C H62 3.0201 no . .
H46A H40 3.5922 no . 2_657
H46A H46A 2.9373 no . 2_657
H46A H48A 3.0857 no . 3_455
H46A H58 3.3963 no . 3_455
H46B C58 2.9676 no . 3_455
H46B C59 3.4023 no . 3_455
H46B H48A 2.8956 no . 3_455
H46B H51B 3.3481 no . 3_455
H46B H51C 3.0991 no . 3_455
H46B H58 2.4075 no . 3_455
H46B H59 3.2801 no . 3_455
H46C C49 3.1910 no . 4_657
H46C C51 3.3348 no . 3_455
H46C H49B 2.6860 no . 4_657
H46C H49C 2.8052 no . 4_657
H46C H51A 3.5720 no . 3_455
H46C H51B 3.3831 no . 3_455
H46C H51C 2.6008 no . 3_455
H47 H45A 3.0035 no . 2_657
H47 H52B 2.8710 no . 4_647
H48A C46 3.3735 no . 3_545
H48A H46A 3.0857 no . 3_545
H48A H46B 2.8956 no . 3_545
H48B C52 3.5434 no . 3_445
H48B H49A 3.1150 no . 4_647
H48B H52A 3.2957 no . 3_445
H48B H52B 3.5109 no . 4_647
H48B H52C 2.9941 no . 3_445
H48C C38 2.9859 no . 4_647
H48C C39 3.2438 no . 4_647
H48C C40 3.2830 no . 4_647
H48C C41 3.1724 no . 4_647
H48C C42 3.0107 no . 4_647
H48C C43 2.9228 no . 4_647
H48C C52 3.5184 no . 4_647
H48C H42 3.5225 no . 4_647
H48C H49A 3.4191 no . 4_647
H48C H52A 3.4994 no . 4_647
H48C H52B 2.9043 no . 4_647
H49A C48 3.5728 no . 4_657
H49A C57 3.2907 no . 4_657
H49A C58 3.1107 no . 4_657
H49A H48B 3.1150 no . 4_657
H49A H48C 3.4191 no . 4_657
H49A H51A 3.3057 no . 2_757
H49A H51C 3.3339 no . 2_757
H49A H52A 3.3415 no . 2_757
H49A H52C 3.5418 no . 2_757
H49A H57 2.9370 no . 4_657
H49A H58 2.5804 no . 4_657
H49B C46 3.5960 no . 4_647
H49B H46C 2.6860 no . 4_647
H49B H51A 3.5340 no . 2_757
H49B H51C 2.8433 no . 2_757
H49B H52A 3.4742 no . 2_757
H49C S21 3.1098 no . 4_647
H49C O21 2.9113 no . 4_647
H49C O22 2.8499 no . 4_647
H49C C38 3.4411 no . 4_647
H49C C57 3.4226 no . 4_657
H49C H46C 2.8052 no . 4_647
H49C H51A 3.3700 no . 2_757
H49C H51C 3.2976 no . 2_757
H49C H57 2.6903 no . 4_657
H49C H58 3.5014 no . 4_657
H51A O21 3.3848 no . 3_545
H51A C49 3.5998 no . 2_757
H51A C56 2.9617 no . 3_555
H51A C57 2.8194 no . 3_555
H51A C58 3.4433 no . 3_555
H51A H46C 3.5720 no . 3_545
H51A H49A 3.3057 no . 2_757
H51A H49B 3.5340 no . 2_757
H51A H49C 3.3700 no . 2_757
H51A H56 3.1037 no . 3_555
H51A H57 2.8790 no . 3_555
H51A H63 3.1628 no . 3_545
H51B C63 3.2542 no . 3_545
H51B H46B 3.3481 no . 3_545
H51B H46C 3.3831 no . 3_545
H51B H63 2.3046 no . 3_545
H51C C46 3.2864 no . 3_545
H51C C49 3.3365 no . 2_757
H51C H46B 3.0991 no . 3_545
H51C H46C 2.6008 no . 3_545
H51C H49A 3.3339 no . 2_757
H51C H49B 2.8433 no . 2_757
H51C H49C 3.2976 no . 2_757
H52A H48B 3.2957 no . 3_555
H52A H48C 3.4994 no . 4_657
H52A H49A 3.3415 no . 2_757
H52A H49B 3.4742 no . 2_757
H52A H52A 2.9170 no . 2_757
H52B C45 3.5522 no . 3_555
H52B C47 3.5823 no . 4_657
H52B C48 3.4726 no . 4_657
H52B H45A 2.8637 no . 3_555
H52B H45B 3.4453 no . 3_555
H52B H47 2.8710 no . 4_657
H52B H48B 3.5109 no . 4_657
H52B H48C 2.9043 no . 4_657
H52C C58 3.2692 no . 3_555
H52C C59 3.2508 no . 3_555
H52C H45A 3.3717 no . 3_555
H52C H45B 3.3139 no . 3_555
H52C H48B 2.9941 no . 3_555
H52C H49A 3.5418 no . 2_757
H52C H58 3.5181 no . 3_555
H52C H59 3.4660 no . 3_555
H53 C63 3.3604 no . 3_545
H53 H63 2.7663 no . 3_545
H55 O4 2.5274 no . .
H55 C3 3.0845 no . .
H55 C5 3.3149 no . .
H55 C7 3.1537 no . .
H55 C36 2.9597 no . 3_445
H55 H3A 3.3809 no . .
H55 H3B 2.8382 no . .
H55 H7A 3.2784 no . .
H55 H7B 2.5280 no . .
H55 H36A 2.6068 no . 3_445
H55 H36B 2.6800 no . 3_445
H55 H36C 3.1172 no . 3_445
H56 O4 3.3827 no . .
H56 O21 3.4466 no . 1_545
H56 C3 3.2766 no . .
H56 C37 2.9961 no . 1_545
H56 C64 3.5906 no . 1_545
H56 H3A 2.8497 no . .
H56 H3B 3.2068 no . .
H56 H36B 3.3843 no . 3_445
H56 H37A 2.6953 no . 1_545
H56 H37B 3.3498 no . 1_545
H56 H37C 2.5247 no . 1_545
H56 H51A 3.1037 no . 3_445
H56 H63 3.4515 no . 1_545
H56 H64 3.2245 no . 1_545
H57 S21 3.2296 no . 1_545
H57 O21 2.8690 no . 1_545
H57 O22 2.6343 no . 1_545
H57 C49 3.2596 no . 4_647
H57 H37C 2.8152 no . 1_545
H57 H45C 2.8499 no . 3_545
H57 H49A 2.9370 no . 4_647
H57 H49C 2.6903 no . 4_647
H57 H51A 2.8790 no . 3_445
H58 C45 3.5471 no . 3_545
H58 C46 3.2627 no . 3_545
H58 C49 3.4174 no . 4_647
H58 H45A 3.5478 no . 3_545
H58 H45C 2.8661 no . 3_545
H58 H46A 3.3963 no . 3_545
H58 H46B 2.4075 no . 3_545
H58 H49A 2.5804 no . 4_647
H58 H49C 3.5014 no . 4_647
H58 H52C 3.5181 no . 3_445
H59 H46B 3.2801 no . 3_545
H59 H52C 3.4660 no . 3_445
H62 O21 3.5464 no . .
H62 C44 3.4734 no . .
H62 C45 3.5682 no . .
H62 H32 2.7713 no . .
H62 H33B 3.5384 no . .
H62 H44 2.6834 no . .
H62 H45C 3.0201 no . .
H63 O21 3.3940 no . .
H63 C51 3.1354 no . 3_455
H63 C53 3.4935 no . 3_455
H63 H36B 3.4150 no . 3_455
H63 H51A 3.1628 no . 3_455
H63 H51B 2.3046 no . 3_455
H63 H53 2.7663 no . 3_455
H63 H56 3.4515 no . 1_565
H64 O4 3.1526 no . 1_565
H64 O34 3.1423 no . 3_455
H64 C36 3.4231 no . 3_455
H64 H36A 3.4888 no . 3_455
H64 H36B 2.6836 no . 3_455
H64 H56 3.2245 no . 1_565
H65 O1 3.3580 no . 3_455
H65 O4 3.5603 no . 1_565
H65 H6B 3.2655 no . 1_565
H65 H15B 3.5833 no . 1_565
H65 H23 3.5147 no . 1_565
H65 H26 3.3281 no . 3_465
H66 O1 3.1372 no . 3_455
H66 C20 3.3777 no . 3_455
H66 H2 2.7418 no . 3_455
H66 H3B 3.5077 no . 3_455
H66 H20 2.5254 no . 3_455
H66 H21A 3.3301 no . 3_455
H66 H22B 3.4139 no . 3_455
H66 H33B 3.4601 no . .

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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may 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_55
_database_code_depnum_ccdc_archive 'CCDC 1029036'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;


_chemical_formula_sum            'C25 H25 N O2'
_chemical_formula_moiety         'C25 H25 N O2'
_chemical_formula_weight         371.48
_chemical_melting_point          ?
_chemical_absolute_configuration unk

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_Int_Tables_number      29
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,+Y,1/2+Z
3 1/2+X,-Y,+Z
4 -X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   27.834(10)
_cell_length_b                   8.119(3)
_cell_length_c                   8.839(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     1997.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5494
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             792.00
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.559
_exptl_absorpt_correction_T_max  0.992

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

_diffrn_ambient_temperature      93
_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 14.629
_diffrn_reflns_number            9754
_diffrn_reflns_av_R_equivalents  0.0573
_diffrn_reflns_theta_min         2.509
_diffrn_reflns_theta_max         25.327
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_point_group_measured_fraction_full 0.934
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_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             3409
_reflns_number_gt                3089
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1792
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3409
_refine_ls_number_parameters     255
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0812P)²+0.9527P] 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          0.004
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1112 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   1.7(10)


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)
;

#==============================================================================
# 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.32353(11) 0.4792(4) 0.3581(4) 0.0336(8) Uani 1 4 0 d . . .
O2 O 0.36354(13) 0.5110(4) 0.5746(4) 0.0397(9) Uani 1 4 0 d . . .
N5 N 0.29373(14) 0.2946(5) 0.1672(5) 0.0318(9) Uani 1 4 0 d . . .
C2 C 0.36446(16) 0.4738(5) 0.4435(6) 0.0311(10) Uani 1 4 0 d . . .
C3 C 0.40693(16) 0.4314(5) 0.3433(6) 0.0283(10) Uani 1 4 0 d . . .
C4 C 0.38120(16) 0.3309(5) 0.2114(6) 0.0274(10) Uani 1 4 0 d . . .
C5 C 0.33074(16) 0.4137(6) 0.2052(6) 0.0310(10) Uani 1 4 0 d . . .
C6 C 0.44666(17) 0.3305(5) 0.4180(6) 0.0315(10) Uani 1 4 0 d . . .
C7 C 0.43922(18) 0.2420(6) 0.5519(7) 0.0383(12) Uani 1 4 0 d . . .
C8 C 0.4754(2) 0.1394(6) 0.6071(8) 0.0477(14) Uani 1 4 0 d . . .
C9 C 0.5187(2) 0.1263(6) 0.5320(8) 0.0484(15) Uani 1 4 0 d . . .
C10 C 0.52682(19) 0.2164(6) 0.4016(8) 0.0438(14) Uani 1 4 0 d . . .
C11 C 0.49089(17) 0.3175(6) 0.3442(7) 0.0368(11) Uani 1 4 0 d . . .
C12 C 0.42634(17) 0.6028(5) 0.2893(6) 0.0324(11) Uani 1 4 0 d . . .
C13 C 0.45289(19) 0.6980(6) 0.4127(7) 0.0396(12) Uani 1 4 0 d . . .
C14 C 0.40765(16) 0.3384(6) 0.0636(6) 0.0316(10) Uani 1 4 0 d . . .
C15 C 0.39458(18) 0.4390(6) -0.0475(6) 0.0378(11) Uani 1 4 0 d . . .
C16 C 0.35441(19) 0.5536(6) -0.0309(7) 0.0399(13) Uani 1 4 0 d . . .
C17 C 0.32545(17) 0.5510(5) 0.0907(7) 0.0353(11) Uani 1 4 0 d . . .
C18 C 0.37590(17) 0.1485(5) 0.2587(6) 0.0331(11) Uani 1 4 0 d . . .
C19 C 0.2845(2) 0.6699(6) 0.1112(8) 0.0508(15) Uani 1 4 0 d . . .
C20 C 0.25678(16) 0.2774(5) 0.2501(6) 0.0318(10) Uani 1 4 0 d . . .
C21 C 0.21926(16) 0.1533(5) 0.2161(6) 0.0318(11) Uani 1 4 0 d . . .
C22 C 0.18054(17) 0.1404(6) 0.3150(6) 0.0353(11) Uani 1 4 0 d . . .
C23 C 0.14558(18) 0.0190(6) 0.2904(7) 0.0402(13) Uani 1 4 0 d . . .
C24 C 0.14953(18) -0.0870(6) 0.1683(7) 0.0383(12) Uani 1 4 0 d . . .
C25 C 0.18787(18) -0.0736(6) 0.0702(7) 0.0381(12) Uani 1 4 0 d . . .
C26 C 0.22289(17) 0.0451(6) 0.0916(6) 0.0353(11) Uani 1 4 0 d . . .
H7 H 0.40967 0.25168 0.60489 0.0459 Uiso 1 4 0 calc R . .
H8 H 0.47016 0.078 0.69711 0.0573 Uiso 1 4 0 calc R . .
H9 H 0.543 0.05524 0.56994 0.0580 Uiso 1 4 0 calc R . .
H10 H 0.55692 0.20909 0.35132 0.0526 Uiso 1 4 0 calc R . .
H11 H 0.49645 0.37834 0.25409 0.0441 Uiso 1 4 0 calc R . .
H12A H 0.44837 0.58563 0.20283 0.0389 Uiso 1 4 0 calc R . .
H12B H 0.399 0.67014 0.25315 0.0389 Uiso 1 4 0 calc R . .
H13A H 0.45669 0.81307 0.38148 0.0476 Uiso 1 4 0 calc R . .
H13B H 0.48461 0.64869 0.42888 0.0476 Uiso 1 4 0 calc R . .
H13C H 0.4344 0.6933 0.50697 0.0476 Uiso 1 4 0 calc R . .
H14 H 0.43469 0.2688 0.04904 0.0379 Uiso 1 4 0 calc R . .
H15 H 0.4118 0.43638 -0.14024 0.0454 Uiso 1 4 0 calc R . .
H16 H 0.3486 0.63213 -0.10846 0.0479 Uiso 1 4 0 calc R . .
H18A H 0.35855 0.14198 0.35497 0.0397 Uiso 1 4 0 calc R . .
H18B H 0.40783 0.09919 0.27035 0.0397 Uiso 1 4 0 calc R . .
H18C H 0.35797 0.08866 0.18068 0.0397 Uiso 1 4 0 calc R . .
H19A H 0.26706 0.68158 0.01543 0.0609 Uiso 1 4 0 calc R . .
H19B H 0.29713 0.77743 0.14218 0.0609 Uiso 1 4 0 calc R . .
H19C H 0.26263 0.62828 0.18917 0.0609 Uiso 1 4 0 calc R . .
H20 H 0.25308 0.34617 0.33626 0.0382 Uiso 1 4 0 calc R . .
H22 H 0.17782 0.21332 0.39855 0.0423 Uiso 1 4 0 calc R . .
H23 H 0.11911 0.00951 0.35763 0.0483 Uiso 1 4 0 calc R . .
H24 H 0.12578 -0.16918 0.15209 0.0459 Uiso 1 4 0 calc R . .
H25 H 0.19027 -0.14688 -0.01329 0.0457 Uiso 1 4 0 calc R . .
H26 H 0.24912 0.05369 0.0233 0.0423 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C2 1.367(6) yes . .
O1 C5 1.467(6) yes . .
O2 C2 1.198(7) yes . .
N5 C5 1.452(6) yes . .
N5 C20 1.270(6) yes . .
C2 C3 1.517(7) yes . .
C3 C4 1.593(7) yes . .
C3 C6 1.526(7) yes . .
C3 C12 1.567(6) yes . .
C4 C5 1.558(6) yes . .
C4 C14 1.501(7) yes . .
C4 C18 1.546(6) yes . .
C5 C17 1.513(7) yes . .
C6 C7 1.400(8) yes . .
C6 C11 1.397(7) yes . .
C7 C8 1.395(8) yes . .
C8 C9 1.381(9) yes . .
C9 C10 1.384(9) yes . .
C10 C11 1.390(7) yes . .
C12 C13 1.527(8) yes . .
C14 C15 1.328(7) yes . .
C15 C16 1.462(7) yes . .
C16 C17 1.344(8) yes . .
C17 C19 1.505(7) yes . .
C20 C21 1.482(6) yes . .
C21 C22 1.391(7) yes . .
C21 C26 1.411(7) yes . .
C22 C23 1.402(7) yes . .
C23 C24 1.385(8) yes . .
C24 C25 1.379(8) yes . .
C25 C26 1.384(7) yes . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C16 H16 0.950 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 C5 112.5(3) yes . . .
C5 N5 C20 120.9(4) yes . . .
O1 C2 O2 120.6(4) yes . . .
O1 C2 C3 109.5(4) yes . . .
O2 C2 C3 129.7(4) yes . . .
C2 C3 C4 101.1(4) yes . . .
C2 C3 C6 115.7(4) yes . . .
C2 C3 C12 104.2(3) yes . . .
C4 C3 C6 111.5(4) yes . . .
C4 C3 C12 112.8(4) yes . . .
C6 C3 C12 111.0(4) yes . . .
C3 C4 C5 102.1(3) yes . . .
C3 C4 C14 113.3(4) yes . . .
C3 C4 C18 109.6(4) yes . . .
C5 C4 C14 113.2(4) yes . . .
C5 C4 C18 109.7(4) yes . . .
C14 C4 C18 108.7(4) yes . . .
O1 C5 N5 111.0(4) yes . . .
O1 C5 C4 104.3(4) yes . . .
O1 C5 C17 109.6(4) yes . . .
N5 C5 C4 111.1(4) yes . . .
N5 C5 C17 105.5(4) yes . . .
C4 C5 C17 115.4(4) yes . . .
C3 C6 C7 122.3(4) yes . . .
C3 C6 C11 118.5(4) yes . . .
C7 C6 C11 119.1(4) yes . . .
C6 C7 C8 119.7(5) yes . . .
C7 C8 C9 120.5(6) yes . . .
C8 C9 C10 120.1(5) yes . . .
C9 C10 C11 119.9(5) yes . . .
C6 C11 C10 120.5(5) yes . . .
C3 C12 C13 113.5(4) yes . . .
C4 C14 C15 122.3(4) yes . . .
C14 C15 C16 121.8(5) yes . . .
C15 C16 C17 121.9(5) yes . . .
C5 C17 C16 119.2(4) yes . . .
C5 C17 C19 117.8(5) yes . . .
C16 C17 C19 122.7(5) yes . . .
N5 C20 C21 121.9(5) yes . . .
C20 C21 C22 118.0(5) yes . . .
C20 C21 C26 122.1(4) yes . . .
C22 C21 C26 119.9(4) yes . . .
C21 C22 C23 119.5(5) yes . . .
C22 C23 C24 120.2(5) yes . . .
C23 C24 C25 120.2(5) yes . . .
C24 C25 C26 120.9(5) yes . . .
C21 C26 C25 119.3(5) yes . . .
C6 C7 H7 120.142 no . . .
C8 C7 H7 120.140 no . . .
C7 C8 H8 119.731 no . . .
C9 C8 H8 119.726 no . . .
C8 C9 H9 119.917 no . . .
C10 C9 H9 119.933 no . . .
C9 C10 H10 120.030 no . . .
C11 C10 H10 120.042 no . . .
C6 C11 H11 119.727 no . . .
C10 C11 H11 119.726 no . . .
C3 C12 H12A 108.866 no . . .
C3 C12 H12B 108.879 no . . .
C13 C12 H12A 108.860 no . . .
C13 C12 H12B 108.873 no . . .
H12A C12 H12B 107.722 no . . .
C12 C13 H13A 109.470 no . . .
C12 C13 H13B 109.474 no . . .
C12 C13 H13C 109.467 no . . .
H13A C13 H13B 109.473 no . . .
H13A C13 H13C 109.473 no . . .
H13B C13 H13C 109.471 no . . .
C4 C14 H14 118.851 no . . .
C15 C14 H14 118.850 no . . .
C14 C15 H15 119.104 no . . .
C16 C15 H15 119.097 no . . .
C15 C16 H16 119.041 no . . .
C17 C16 H16 119.041 no . . .
C4 C18 H18A 109.475 no . . .
C4 C18 H18B 109.461 no . . .
C4 C18 H18C 109.473 no . . .
H18A C18 H18B 109.473 no . . .
H18A C18 H18C 109.472 no . . .
H18B C18 H18C 109.473 no . . .
C17 C19 H19A 109.480 no . . .
C17 C19 H19B 109.473 no . . .
C17 C19 H19C 109.475 no . . .
H19A C19 H19B 109.472 no . . .
H19A C19 H19C 109.459 no . . .
H19B C19 H19C 109.469 no . . .
N5 C20 H20 119.067 no . . .
C21 C20 H20 119.050 no . . .
C21 C22 H22 120.218 no . . .
C23 C22 H22 120.232 no . . .
C22 C23 H23 119.907 no . . .
C24 C23 H23 119.913 no . . .
C23 C24 H24 119.920 no . . .
C25 C24 H24 119.929 no . . .
C24 C25 H25 119.556 no . . .
C26 C25 H25 119.542 no . . .
C21 C26 H26 120.328 no . . .
C25 C26 H26 120.340 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
C2 O1 C5 N5 130.5(3) no . . . .
C2 O1 C5 C4 10.8(4) no . . . .
C2 O1 C5 C17 -113.4(4) no . . . .
C5 O1 C2 O2 -174.2(4) no . . . .
C5 O1 C2 C3 10.7(4) no . . . .
C5 N5 C20 C21 -178.1(4) no . . . .
C20 N5 C5 O1 11.0(6) no . . . .
C20 N5 C5 C4 126.6(4) no . . . .
C20 N5 C5 C17 -107.6(5) no . . . .
O1 C2 C3 C4 -26.6(4) no . . . .
O1 C2 C3 C6 -147.3(3) no . . . .
O1 C2 C3 C12 90.5(4) no . . . .
O2 C2 C3 C4 158.8(4) no . . . .
O2 C2 C3 C6 38.1(6) no . . . .
O2 C2 C3 C12 -84.0(5) no . . . .
C2 C3 C4 C5 31.2(4) no . . . .
C2 C3 C4 C14 153.3(3) no . . . .
C2 C3 C4 C18 -85.1(4) no . . . .
C2 C3 C6 C7 18.1(6) no . . . .
C2 C3 C6 C11 -166.4(3) no . . . .
C2 C3 C12 C13 73.5(4) no . . . .
C4 C3 C6 C7 -96.8(5) no . . . .
C4 C3 C6 C11 78.7(5) no . . . .
C6 C3 C4 C5 154.8(3) no . . . .
C6 C3 C4 C14 -83.1(4) no . . . .
C6 C3 C4 C18 38.5(5) no . . . .
C4 C3 C12 C13 -177.7(3) no . . . .
C12 C3 C4 C5 -79.5(4) no . . . .
C12 C3 C4 C14 42.6(5) no . . . .
C12 C3 C4 C18 164.2(3) no . . . .
C6 C3 C12 C13 -51.7(5) no . . . .
C12 C3 C6 C7 136.6(4) no . . . .
C12 C3 C6 C11 -47.9(5) no . . . .
C3 C4 C5 O1 -26.1(4) no . . . .
C3 C4 C5 N5 -145.7(3) no . . . .
C3 C4 C5 C17 94.2(4) no . . . .
C3 C4 C14 C15 -100.2(5) no . . . .
C5 C4 C14 C15 15.5(6) no . . . .
C14 C4 C5 O1 -148.2(3) no . . . .
C14 C4 C5 N5 92.1(4) no . . . .
C14 C4 C5 C17 -27.9(5) no . . . .
C18 C4 C5 O1 90.1(4) no . . . .
C18 C4 C5 N5 -29.5(5) no . . . .
C18 C4 C5 C17 -149.5(4) no . . . .
C18 C4 C14 C15 137.6(4) no . . . .
O1 C5 C17 C16 142.3(4) no . . . .
O1 C5 C17 C19 -43.6(5) no . . . .
N5 C5 C17 C16 -98.2(4) no . . . .
N5 C5 C17 C19 75.9(5) no . . . .
C4 C5 C17 C16 24.9(6) no . . . .
C4 C5 C17 C19 -161.0(4) no . . . .
C3 C6 C7 C8 173.8(4) no . . . .
C3 C6 C11 C10 -174.8(4) no . . . .
C7 C6 C11 C10 0.9(7) no . . . .
C11 C6 C7 C8 -1.7(7) no . . . .
C6 C7 C8 C9 0.9(8) no . . . .
C7 C8 C9 C10 0.6(8) no . . . .
C8 C9 C10 C11 -1.4(8) no . . . .
C9 C10 C11 C6 0.7(8) no . . . .
C4 C14 C15 C16 2.2(7) no . . . .
C14 C15 C16 C17 -7.3(8) no . . . .
C15 C16 C17 C5 -7.3(7) no . . . .
C15 C16 C17 C19 178.8(4) no . . . .
N5 C20 C21 C22 178.5(4) no . . . .
N5 C20 C21 C26 1.2(7) no . . . .
C20 C21 C22 C23 -177.0(4) no . . . .
C20 C21 C26 C25 176.8(4) no . . . .
C22 C21 C26 C25 -0.4(7) no . . . .
C26 C21 C22 C23 0.4(7) no . . . .
C21 C22 C23 C24 -0.1(7) no . . . .
C22 C23 C24 C25 -0.1(8) no . . . .
C23 C24 C25 C26 0.0(8) no . . . .
C24 C25 C26 C21 0.2(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 C12 3.093(6) no . .
O1 C16 3.596(7) no . .
O1 C18 3.179(5) no . .
O1 C19 2.888(7) no . .
O1 C20 2.655(6) no . .
O2 C4 3.562(6) no . .
O2 C5 3.482(7) no . .
O2 C6 3.068(6) no . .
O2 C7 3.041(6) no . .
O2 C12 3.158(6) no . .
O2 C13 3.247(6) no . .
N5 C2 3.458(7) no . .
N5 C14 3.320(6) no . .
N5 C15 3.585(7) no . .
N5 C16 3.216(7) no . .
N5 C18 2.700(6) no . .
N5 C19 3.098(6) no . .
N5 C26 2.905(6) no . .
C2 C7 2.965(7) no . .
C2 C13 3.073(7) no . .
C2 C17 3.361(8) no . .
C2 C18 3.122(7) no . .
C3 C15 3.472(8) no . .
C3 C17 3.327(7) no . .
C4 C7 3.491(8) no . .
C4 C11 3.273(7) no . .
C4 C16 2.901(7) no . .
C4 C20 3.507(6) no . .
C5 C12 3.161(7) no . .
C5 C15 2.861(7) no . .
C6 C9 2.791(7) no . .
C6 C13 2.989(6) no . .
C6 C14 3.316(7) no . .
C6 C18 2.837(7) no . .
C7 C10 2.785(8) no . .
C7 C18 3.225(8) no . .
C8 C11 2.771(9) no . .
C11 C12 2.971(7) no . .
C11 C13 3.321(7) no . .
C11 C14 3.398(7) no . .
C11 C18 3.564(7) no . .
C12 C14 2.977(7) no . .
C12 C15 3.379(8) no . .
C12 C16 3.491(8) no . .
C12 C17 3.338(7) no . .
C14 C17 2.876(6) no . .
C17 C20 3.251(7) no . .
C18 C20 3.478(7) no . .
C19 C20 3.501(7) no . .
C21 C24 2.784(7) no . .
C22 C25 2.783(8) no . .
C23 C26 2.786(7) no . .
O2 C15 3.499(7) no . 1_556
O2 C16 3.513(7) no . 1_556
O2 C24 3.387(6) no . 2_565
N5 C22 3.432(7) no . 2_554
C9 C12 3.514(8) no . 4_665
C10 C15 3.580(7) no . 4_665
C12 C9 3.514(8) no . 4_664
C15 O2 3.499(7) no . 1_554
C15 C10 3.580(7) no . 4_664
C15 C22 3.425(7) no . 2_554
C16 O2 3.513(7) no . 1_554
C19 C25 3.421(7) no . 1_565
C19 C26 3.500(7) no . 1_565
C22 N5 3.432(7) no . 2_555
C22 C15 3.425(7) no . 2_555
C24 O2 3.387(6) no . 2_544
C25 C19 3.421(7) no . 1_545
C26 C19 3.500(7) no . 1_545
O1 H12B 2.7706 no . .
O1 H18A 2.9067 no . .
O1 H19B 3.1695 no . .
O1 H19C 2.5629 no . .
O1 H20 2.2472 no . .
O2 H7 2.4802 no . .
O2 H12B 3.2742 no . .
O2 H13C 2.5377 no . .
O2 H18A 3.5727 no . .
N5 H18A 2.7468 no . .
N5 H18C 2.4509 no . .
N5 H19A 3.4963 no . .
N5 H19C 2.8510 no . .
N5 H26 2.6430 no . .
C2 H7 2.6213 no . .
C2 H12A 3.2872 no . .
C2 H12B 2.5093 no . .
C2 H13C 2.6981 no . .
C2 H18A 2.8106 no . .
C2 H20 3.4036 no . .
C3 H7 2.7351 no . .
C3 H11 2.6489 no . .
C3 H13A 3.4109 no . .
C3 H13B 2.8911 no . .
C3 H13C 2.6829 no . .
C3 H14 3.0179 no . .
C3 H18A 2.7105 no . .
C3 H18B 2.7737 no . .
C3 H18C 3.4161 no . .
C4 H11 3.2529 no . .
C4 H12A 2.7891 no . .
C4 H12B 2.8228 no . .
C4 H15 3.3349 no . .
C5 H12A 3.5595 no . .
C5 H12B 2.8506 no . .
C5 H14 3.4147 no . .
C5 H16 3.3286 no . .
C5 H18A 2.6867 no . .
C5 H18B 3.3846 no . .
C5 H18C 2.7541 no . .
C5 H19A 3.2691 no . .
C5 H19B 3.1477 no . .
C5 H19C 2.5788 no . .
C5 H20 2.5131 no . .
C6 H8 3.2738 no . .
C6 H10 3.2770 no . .
C6 H12A 2.8126 no . .
C6 H12B 3.3893 no . .
C6 H13B 2.7925 no . .
C6 H13C 3.0676 no . .
C6 H14 3.3167 no . .
C6 H18A 2.9443 no . .
C6 H18B 2.5299 no . .
C7 H9 3.2662 no . .
C7 H11 3.2701 no . .
C7 H18A 2.9548 no . .
C7 H18B 2.8811 no . .
C8 H10 3.2532 no . .
C8 H18B 3.5359 no . .
C9 H7 3.2655 no . .
C9 H11 3.2569 no . .
C10 H8 3.2517 no . .
C11 H7 3.2720 no . .
C11 H9 3.2588 no . .
C11 H12A 2.7751 no . .
C11 H13B 2.7965 no . .
C11 H14 3.0678 no . .
C11 H18B 2.9856 no . .
C12 H11 2.6885 no . .
C12 H14 3.4528 no . .
C13 H11 3.1894 no . .
C14 H11 3.0082 no . .
C14 H12A 2.6130 no . .
C14 H12B 3.1811 no . .
C14 H16 3.2715 no . .
C14 H18A 3.3233 no . .
C14 H18B 2.6668 no . .
C14 H18C 2.6636 no . .
C15 H12A 2.9249 no . .
C15 H12B 3.2557 no . .
C16 H12A 3.3433 no . .
C16 H12B 2.9568 no . .
C16 H14 3.2923 no . .
C16 H19A 2.6757 no . .
C16 H19B 2.8614 no . .
C16 H19C 3.2680 no . .
C17 H12A 3.5730 no . .
C17 H12B 2.6810 no . .
C17 H15 3.2881 no . .
C17 H20 3.3961 no . .
C18 H7 3.3092 no . .
C18 H14 2.6582 no . .
C19 H12B 3.4253 no . .
C19 H16 2.6545 no . .
C19 H20 3.4109 no . .
C20 H18A 3.1771 no . .
C20 H18C 3.2647 no . .
C20 H19C 2.9035 no . .
C20 H22 2.6123 no . .
C20 H26 2.7136 no . .
C21 H23 3.2708 no . .
C21 H25 3.2713 no . .
C22 H20 2.6276 no . .
C22 H24 3.2730 no . .
C22 H26 3.2842 no . .
C23 H25 3.2507 no . .
C24 H22 3.2725 no . .
C24 H26 3.2607 no . .
C25 H23 3.2520 no . .
C26 H20 3.3700 no . .
C26 H22 3.2862 no . .
C26 H24 3.2586 no . .
H7 H8 2.3426 no . .
H7 H18A 2.7746 no . .
H7 H18B 3.2063 no . .
H8 H9 2.3256 no . .
H9 H10 2.3335 no . .
H10 H11 2.3367 no . .
H11 H12A 2.1975 no . .
H11 H13B 2.7045 no . .
H11 H14 2.6517 no . .
H11 H18B 3.3529 no . .
H12A H13A 2.4408 no . .
H12A H13B 2.2962 no . .
H12A H13C 2.8536 no . .
H12A H14 2.9344 no . .
H12A H15 3.4207 no . .
H12B H13A 2.2830 no . .
H12B H13B 2.8498 no . .
H12B H13C 2.4577 no . .
H12B H16 3.5044 no . .
H12B H19B 3.1243 no . .
H14 H15 2.2487 no . .
H14 H18A 3.5867 no . .
H14 H18B 2.5065 no . .
H14 H18C 2.8378 no . .
H15 H16 2.3874 no . .
H16 H19A 2.5518 no . .
H16 H19B 2.8901 no . .
H16 H19C 3.5565 no . .
H18A H20 3.3755 no . .
H18C H26 3.3459 no . .
H19C H20 2.6472 no . .
H20 H22 2.4197 no . .
H22 H23 2.3536 no . .
H23 H24 2.3325 no . .
H24 H25 2.3221 no . .
H25 H26 2.3323 no . .
O1 H19A 3.3152 no . 2_555
O1 H25 3.2642 no . 2_565
O2 H15 2.9195 no . 1_556
O2 H16 2.9981 no . 1_556
O2 H24 2.7023 no . 2_565
O2 H25 3.2505 no . 2_565
N5 H20 3.2297 no . 2_554
N5 H22 2.5889 no . 2_554
C2 H24 3.4459 no . 2_565
C2 H25 3.4569 no . 2_565
C4 H22 3.3554 no . 2_554
C5 H22 3.1701 no . 2_554
C7 H15 3.2373 no . 1_556
C8 H12A 3.1947 no . 4_665
C8 H13A 3.3566 no . 1_545
C8 H13A 3.0995 no . 4_665
C8 H13B 3.5060 no . 4_665
C8 H23 3.5963 no . 2_555
C9 H8 3.4073 no . 4_654
C9 H12A 2.9311 no . 4_665
C9 H12B 3.4351 no . 4_665
C9 H13A 3.3492 no . 1_545
C9 H13A 3.2023 no . 4_665
C9 H14 3.4633 no . 4_655
C9 H18B 3.4599 no . 4_655
C9 H23 3.3765 no . 3_555
C10 H8 2.9977 no . 4_654
C10 H12A 3.1863 no . 4_665
C10 H15 3.3173 no . 4_665
C10 H23 3.1801 no . 3_555
C10 H24 3.5493 no . 3_555
C11 H15 3.3686 no . 4_665
C12 H9 3.4924 no . 4_664
C13 H8 3.3952 no . 4_664
C13 H11 3.3879 no . 4_665
C13 H14 3.3639 no . 4_665
C13 H24 3.2303 no . 2_565
C14 H9 3.4793 no . 4_654
C14 H13B 3.2284 no . 4_664
C14 H22 2.9699 no . 2_554
C14 H23 3.3169 no . 2_554
C15 H7 3.4542 no . 1_554
C15 H10 3.2844 no . 4_664
C15 H13B 3.4435 no . 4_664
C15 H22 2.7651 no . 2_554
C16 H10 3.2997 no . 4_664
C16 H22 2.9707 no . 2_554
C17 H20 3.5502 no . 2_554
C17 H22 3.2267 no . 2_554
C18 H9 3.2581 no . 4_654
C18 H22 3.5562 no . 2_554
C19 H25 3.2096 no . 1_565
C19 H26 3.3587 no . 1_565
C20 H26 3.0267 no . 2_555
C21 H26 2.9668 no . 2_555
C22 H7 3.2511 no . 2_554
C22 H15 3.5411 no . 2_555
C22 H18C 3.4316 no . 2_555
C22 H26 2.7785 no . 2_555
C23 H7 2.9362 no . 2_554
C23 H8 3.3596 no . 2_554
C23 H10 3.1322 no . 3_455
C23 H16 3.2702 no . 2_545
C23 H18C 3.4976 no . 2_555
C23 H26 3.5929 no . 2_555
C24 H7 3.2545 no . 2_554
C24 H8 3.5998 no . 2_554
C24 H10 3.2007 no . 3_455
C24 H13C 3.2669 no . 2_544
C24 H16 3.0161 no . 2_545
C24 H18A 3.3434 no . 2_554
C25 H18A 2.8900 no . 2_554
C25 H19A 3.0072 no . 1_545
C25 H19B 3.3341 no . 1_545
C25 H19C 3.3608 no . 1_545
C26 H18A 3.1834 no . 2_554
C26 H19A 3.2675 no . 1_545
C26 H19B 3.0320 no . 1_545
C26 H20 3.3939 no . 2_554
C26 H22 3.5237 no . 2_554
H7 C15 3.4542 no . 1_556
H7 C22 3.2511 no . 2_555
H7 C23 2.9362 no . 2_555
H7 C24 3.2545 no . 2_555
H7 H15 2.7070 no . 1_556
H7 H22 3.5729 no . 2_555
H7 H23 3.0821 no . 2_555
H7 H24 3.5811 no . 2_555
H8 C9 3.4073 no . 4_655
H8 C10 2.9977 no . 4_655
H8 C13 3.3952 no . 4_665
H8 C23 3.3596 no . 2_555
H8 C24 3.5998 no . 2_555
H8 H9 3.4879 no . 4_655
H8 H10 2.8035 no . 4_655
H8 H12A 3.5502 no . 4_665
H8 H13A 3.5428 no . 1_545
H8 H13A 2.7539 no . 4_665
H8 H13B 3.2721 no . 4_665
H8 H23 2.9149 no . 2_555
H8 H24 3.3641 no . 2_555
H9 C12 3.4924 no . 4_665
H9 C14 3.4793 no . 4_655
H9 C18 3.2581 no . 4_655
H9 H8 3.4879 no . 4_654
H9 H12A 3.1528 no . 4_665
H9 H12B 3.1938 no . 4_665
H9 H13A 3.5232 no . 1_545
H9 H13A 2.9542 no . 4_665
H9 H14 2.7096 no . 4_655
H9 H18B 2.5658 no . 4_655
H9 H18C 3.1498 no . 4_655
H9 H23 2.8786 no . 3_555
H10 C15 3.2844 no . 4_665
H10 C16 3.2997 no . 4_665
H10 C23 3.1322 no . 3_555
H10 C24 3.2007 no . 3_555
H10 H8 2.8035 no . 4_654
H10 H12A 3.5290 no . 4_665
H10 H13C 3.1546 no . 4_664
H10 H15 3.0082 no . 4_665
H10 H16 2.9503 no . 4_665
H10 H23 2.4799 no . 3_555
H10 H24 2.6230 no . 3_555
H11 C13 3.3879 no . 4_664
H11 H13B 2.9309 no . 4_664
H11 H13C 2.9689 no . 4_664
H11 H15 3.1076 no . 4_665
H12A C8 3.1947 no . 4_664
H12A C9 2.9311 no . 4_664
H12A C10 3.1863 no . 4_664
H12A H8 3.5502 no . 4_664
H12A H9 3.1528 no . 4_664
H12A H10 3.5290 no . 4_664
H12B C9 3.4351 no . 4_664
H12B H9 3.1938 no . 4_664
H12B H18B 3.4956 no . 1_565
H12B H25 3.5558 no . 2_565
H13A C8 3.3566 no . 1_565
H13A C8 3.0995 no . 4_664
H13A C9 3.3492 no . 1_565
H13A C9 3.2023 no . 4_664
H13A H8 3.5428 no . 1_565
H13A H8 2.7539 no . 4_664
H13A H9 3.5232 no . 1_565
H13A H9 2.9542 no . 4_664
H13A H14 3.4317 no . 4_665
H13A H18B 2.8655 no . 1_565
H13A H24 3.3184 no . 2_565
H13B C8 3.5060 no . 4_664
H13B C14 3.2284 no . 4_665
H13B C15 3.4435 no . 4_665
H13B H8 3.2721 no . 4_664
H13B H11 2.9309 no . 4_665
H13B H14 2.5734 no . 4_665
H13B H15 3.0272 no . 4_665
H13C C24 3.2669 no . 2_565
H13C H10 3.1546 no . 4_665
H13C H11 2.9689 no . 4_665
H13C H24 2.3871 no . 2_565
H14 C9 3.4633 no . 4_654
H14 C13 3.3639 no . 4_664
H14 H9 2.7096 no . 4_654
H14 H13A 3.4317 no . 4_664
H14 H13B 2.5734 no . 4_664
H14 H22 3.4321 no . 2_554
H14 H23 3.0883 no . 2_554
H15 O2 2.9195 no . 1_554
H15 C7 3.2373 no . 1_554
H15 C10 3.3173 no . 4_664
H15 C11 3.3686 no . 4_664
H15 C22 3.5411 no . 2_554
H15 H7 2.7070 no . 1_554
H15 H10 3.0082 no . 4_664
H15 H11 3.1076 no . 4_664
H15 H13B 3.0272 no . 4_664
H15 H22 3.1016 no . 2_554
H15 H23 3.5711 no . 2_554
H16 O2 2.9981 no . 1_554
H16 C23 3.2702 no . 2_564
H16 C24 3.0161 no . 2_564
H16 H10 2.9503 no . 4_664
H16 H19C 3.5758 no . 2_554
H16 H22 3.4796 no . 2_554
H16 H23 3.2072 no . 2_564
H16 H24 2.7552 no . 2_564
H18A C24 3.3434 no . 2_555
H18A C25 2.8900 no . 2_555
H18A C26 3.1834 no . 2_555
H18A H25 2.9501 no . 2_555
H18A H26 3.4219 no . 2_555
H18B C9 3.4599 no . 4_654
H18B H9 2.5658 no . 4_654
H18B H12B 3.4956 no . 1_545
H18B H13A 2.8655 no . 1_545
H18C C22 3.4316 no . 2_554
H18C C23 3.4976 no . 2_554
H18C H9 3.1498 no . 4_654
H18C H19B 3.0609 no . 1_545
H18C H22 2.8699 no . 2_554
H18C H23 2.9957 no . 2_554
H18C H25 3.5746 no . 2_555
H19A O1 3.3152 no . 2_554
H19A C25 3.0072 no . 1_565
H19A C26 3.2675 no . 1_565
H19A H19C 3.0311 no . 2_554
H19A H20 3.1998 no . 2_554
H19A H25 2.5637 no . 1_565
H19A H26 3.0631 no . 1_565
H19B C25 3.3341 no . 1_565
H19B C26 3.0320 no . 1_565
H19B H18C 3.0609 no . 1_565
H19B H25 3.3336 no . 1_565
H19B H25 3.1266 no . 2_565
H19B H26 2.8145 no . 1_565
H19C C25 3.3608 no . 1_565
H19C H16 3.5758 no . 2_555
H19C H19A 3.0311 no . 2_555
H19C H25 3.2545 no . 1_565
H19C H25 3.4596 no . 2_565
H20 N5 3.2297 no . 2_555
H20 C17 3.5502 no . 2_555
H20 C26 3.3939 no . 2_555
H20 H19A 3.1998 no . 2_555
H20 H26 2.8942 no . 2_555
H22 N5 2.5889 no . 2_555
H22 C4 3.3554 no . 2_555
H22 C5 3.1701 no . 2_555
H22 C14 2.9699 no . 2_555
H22 C15 2.7651 no . 2_555
H22 C16 2.9707 no . 2_555
H22 C17 3.2267 no . 2_555
H22 C18 3.5562 no . 2_555
H22 C26 3.5237 no . 2_555
H22 H7 3.5729 no . 2_554
H22 H14 3.4321 no . 2_555
H22 H15 3.1016 no . 2_555
H22 H16 3.4796 no . 2_555
H22 H18C 2.8699 no . 2_555
H22 H26 2.6516 no . 2_555
H23 C8 3.5963 no . 2_554
H23 C9 3.3765 no . 3_455
H23 C10 3.1801 no . 3_455
H23 C14 3.3169 no . 2_555
H23 H7 3.0821 no . 2_554
H23 H8 2.9149 no . 2_554
H23 H9 2.8786 no . 3_455
H23 H10 2.4799 no . 3_455
H23 H14 3.0883 no . 2_555
H23 H15 3.5711 no . 2_555
H23 H16 3.2072 no . 2_545
H23 H18C 2.9957 no . 2_555
H24 O2 2.7023 no . 2_544
H24 C2 3.4459 no . 2_544
H24 C10 3.5493 no . 3_455
H24 C13 3.2303 no . 2_544
H24 H7 3.5811 no . 2_554
H24 H8 3.3641 no . 2_554
H24 H10 2.6230 no . 3_455
H24 H13A 3.3184 no . 2_544
H24 H13C 2.3871 no . 2_544
H24 H16 2.7552 no . 2_545
H25 O1 3.2642 no . 2_544
H25 O2 3.2505 no . 2_544
H25 C2 3.4569 no . 2_544
H25 C19 3.2096 no . 1_545
H25 H12B 3.5558 no . 2_544
H25 H18A 2.9501 no . 2_554
H25 H18C 3.5746 no . 2_554
H25 H19A 2.5637 no . 1_545
H25 H19B 3.3336 no . 1_545
H25 H19B 3.1266 no . 2_544
H25 H19C 3.2545 no . 1_545
H25 H19C 3.4596 no . 2_544
H26 C19 3.3587 no . 1_545
H26 C20 3.0267 no . 2_554
H26 C21 2.9668 no . 2_554
H26 C22 2.7785 no . 2_554
H26 C23 3.5929 no . 2_554
H26 H18A 3.4219 no . 2_554
H26 H19A 3.0631 no . 1_545
H26 H19B 2.8145 no . 1_545
H26 H20 2.8942 no . 2_554
H26 H22 2.6516 no . 2_554

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

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

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/. 
# 
# Audit and citation data items have may 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_59
_database_code_depnum_ccdc_archive 'CCDC 1029037'
_audit_update_record             
;
2014-10-13 deposited with the CCDC.
2014-12-03 downloaded from the CCDC.
;


_chemical_formula_sum            'C21 H24 Cl N O2'
_chemical_formula_moiety         'C21 H24 Cl N O2'
_chemical_formula_weight         357.88
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.077(3)
_cell_length_b                   14.486(5)
_cell_length_c                   12.738(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.567(9)
_cell_angle_gamma                90.0000
_cell_volume                     1858.7(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5929
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.35
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760.00
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_T_max  0.989

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

_diffrn_ambient_temperature      93
_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 14.629
_diffrn_reflns_number            11348
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_theta_min         2.022
_diffrn_reflns_theta_max         25.341
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_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             3349
_reflns_number_gt                2726
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1480
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3349
_refine_ls_number_parameters     226
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0652P)²+0.4386P] 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         0.27
_refine_diff_density_min         -0.30
_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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl9 Cl -0.11652(6) 0.30980(5) 0.48075(5) 0.0570(3) Uani 1 4 0 d . . .
O1 O 0.40794(13) -0.01186(10) 0.34649(12) 0.0337(4) Uani 1 4 0 d . . .
O2 O 0.21153(13) -0.06540(10) 0.29010(12) 0.0365(4) Uani 1 4 0 d . . .
N4 N 0.42548(14) 0.11827(12) 0.24433(13) 0.0275(4) Uani 1 4 0 d . . .
C2 C 0.29188(18) -0.00472(14) 0.29128(17) 0.0292(5) Uani 1 4 0 d . . .
C3 C 0.28357(18) 0.08884(14) 0.23530(16) 0.0266(5) Uani 1 4 0 d . . .
C5 C 0.48445(18) 0.07265(14) 0.33724(17) 0.0308(5) Uani 1 4 0 d . . .
C6 C 0.18192(18) 0.14635(14) 0.29636(17) 0.0282(5) Uani 1 4 0 d . . .
C7 C 0.07807(19) 0.19421(15) 0.24579(18) 0.0325(5) Uani 1 4 0 d . . .
C8 C -0.01254(19) 0.24621(15) 0.30176(19) 0.0349(5) Uani 1 4 0 d . . .
C9 C -0.0014(2) 0.24808(15) 0.40930(18) 0.0346(5) Uani 1 4 0 d . . .
C10 C 0.0978(2) 0.19905(15) 0.46205(18) 0.0356(5) Uani 1 4 0 d . . .
C11 C 0.18836(19) 0.14927(15) 0.40533(17) 0.0325(5) Uani 1 4 0 d . . .
C12 C 0.23593(19) 0.06875(15) 0.12162(17) 0.0324(5) Uani 1 4 0 d . . .
C13 C 0.3335(2) 0.01206(17) 0.05937(19) 0.0405(6) Uani 1 4 0 d . . .
C14 C 0.4715(2) 0.21545(15) 0.22565(18) 0.0330(5) Uani 1 4 0 d . . .
C15 C 0.6122(2) 0.21278(18) 0.1822(3) 0.0523(7) Uani 1 4 0 d . . .
C16 C 0.3834(2) 0.26205(16) 0.14154(18) 0.0358(5) Uani 1 4 0 d . . .
C17 C 0.4731(3) 0.27453(17) 0.3250(2) 0.0467(6) Uani 1 4 0 d . . .
C18 C 0.62752(19) 0.04411(15) 0.33076(18) 0.0335(5) Uani 1 4 0 d . . .
C19 C 0.7148(2) 0.06240(17) 0.4158(2) 0.0433(6) Uani 1 4 0 d . . .
C20 C 0.8455(2) 0.03387(19) 0.4127(3) 0.0540(8) Uani 1 4 0 d . . .
C21 C 0.8897(2) -0.01319(19) 0.3260(3) 0.0556(8) Uani 1 4 0 d . . .
C22 C 0.8048(2) -0.03135(18) 0.2422(3) 0.0532(7) Uani 1 4 0 d . . .
C23 C 0.6732(2) -0.00278(16) 0.2443(2) 0.0402(6) Uani 1 4 0 d . . .
H5 H 0.47239 0.11209 0.4007 0.0370 Uiso 1 4 0 calc R . .
H7 H 0.06899 0.19125 0.17143 0.0390 Uiso 1 4 0 calc R . .
H8 H -0.08092 0.27981 0.26596 0.0418 Uiso 1 4 0 calc R . .
H10 H 0.10355 0.19962 0.53661 0.0427 Uiso 1 4 0 calc R . .
H11 H 0.25673 0.11623 0.44184 0.0390 Uiso 1 4 0 calc R . .
H12A H 0.15034 0.0353 0.12322 0.0389 Uiso 1 4 0 calc R . .
H12B H 0.21989 0.12812 0.08492 0.0389 Uiso 1 4 0 calc R . .
H13A H 0.41707 0.04611 0.05407 0.0486 Uiso 1 4 0 calc R . .
H13B H 0.29605 0.00042 -0.01121 0.0486 Uiso 1 4 0 calc R . .
H13C H 0.35017 -0.04687 0.09513 0.0486 Uiso 1 4 0 calc R . .
H15A H 0.67605 0.1974 0.23893 0.0628 Uiso 1 4 0 calc R . .
H15B H 0.6341 0.27333 0.153 0.0628 Uiso 1 4 0 calc R . .
H15C H 0.61628 0.16591 0.12688 0.0628 Uiso 1 4 0 calc R . .
H16A H 0.29276 0.26759 0.16691 0.0430 Uiso 1 4 0 calc R . .
H16B H 0.38249 0.22478 0.07731 0.0430 Uiso 1 4 0 calc R . .
H16C H 0.41835 0.32363 0.12651 0.0430 Uiso 1 4 0 calc R . .
H17A H 0.53246 0.24651 0.37825 0.0560 Uiso 1 4 0 calc R . .
H17B H 0.3831 0.27828 0.35207 0.0560 Uiso 1 4 0 calc R . .
H17C H 0.50464 0.33671 0.30854 0.0560 Uiso 1 4 0 calc R . .
H19 H 0.68406 0.09438 0.47557 0.0519 Uiso 1 4 0 calc R . .
H20 H 0.90483 0.04662 0.47005 0.0649 Uiso 1 4 0 calc R . .
H21 H 0.97946 -0.03313 0.32433 0.0668 Uiso 1 4 0 calc R . .
H22 H 0.8361 -0.06349 0.1828 0.0639 Uiso 1 4 0 calc R . .
H23 H 0.61466 -0.01546 0.18641 0.0482 Uiso 1 4 0 calc R . .



#==============================================================================
_computing_data_collection       
'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2013)'
_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
Cl9 C9 1.741(2) yes . .
O1 C2 1.352(2) yes . .
O1 C5 1.453(2) yes . .
O2 C2 1.195(2) yes . .
N4 C3 1.494(2) yes . .
N4 C5 1.467(3) yes . .
N4 C14 1.503(3) yes . .
C2 C3 1.533(3) yes . .
C3 C6 1.547(3) yes . .
C3 C12 1.541(3) yes . .
C5 C18 1.504(3) yes . .
C6 C7 1.398(3) yes . .
C6 C11 1.388(3) yes . .
C7 C8 1.395(3) yes . .
C8 C9 1.372(3) yes . .
C9 C10 1.385(3) yes . .
C10 C11 1.382(3) yes . .
C12 C13 1.520(3) yes . .
C14 C15 1.537(3) yes . .
C14 C16 1.530(3) yes . .
C14 C17 1.528(3) yes . .
C18 C19 1.402(3) yes . .
C18 C23 1.383(3) yes . .
C19 C20 1.382(3) yes . .
C20 C21 1.381(4) yes . .
C21 C22 1.375(4) yes . .
C22 C23 1.390(3) yes . .
C5 H5 1.000 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C13 H13A 0.980 no . .
C13 H13B 0.980 no . .
C13 H13C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C19 H19 0.950 no . .
C20 H20 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C2 O1 C5 110.28(15) yes . . .
C3 N4 C5 107.42(15) yes . . .
C3 N4 C14 123.63(15) yes . . .
C5 N4 C14 115.45(15) yes . . .
O1 C2 O2 121.77(19) yes . . .
O1 C2 C3 110.19(16) yes . . .
O2 C2 C3 128.04(18) yes . . .
N4 C3 C2 100.17(14) yes . . .
N4 C3 C6 116.96(16) yes . . .
N4 C3 C12 113.54(16) yes . . .
C2 C3 C6 105.72(16) yes . . .
C2 C3 C12 106.37(17) yes . . .
C6 C3 C12 112.38(16) yes . . .
O1 C5 N4 103.93(15) yes . . .
O1 C5 C18 106.52(16) yes . . .
N4 C5 C18 116.57(17) yes . . .
C3 C6 C7 122.23(19) yes . . .
C3 C6 C11 120.38(17) yes . . .
C7 C6 C11 117.36(19) yes . . .
C6 C7 C8 121.6(2) yes . . .
C7 C8 C9 118.96(19) yes . . .
Cl9 C9 C8 119.63(16) yes . . .
Cl9 C9 C10 119.48(18) yes . . .
C8 C9 C10 120.9(2) yes . . .
C9 C10 C11 119.5(2) yes . . .
C6 C11 C10 121.66(19) yes . . .
C3 C12 C13 113.76(17) yes . . .
N4 C14 C15 108.97(17) yes . . .
N4 C14 C16 110.40(16) yes . . .
N4 C14 C17 112.94(18) yes . . .
C15 C14 C16 106.41(19) yes . . .
C15 C14 C17 108.89(19) yes . . .
C16 C14 C17 109.02(18) yes . . .
C5 C18 C19 119.2(2) yes . . .
C5 C18 C23 121.27(19) yes . . .
C19 C18 C23 119.51(19) yes . . .
C18 C19 C20 119.9(2) yes . . .
C19 C20 C21 120.0(2) yes . . .
C20 C21 C22 120.4(2) yes . . .
C21 C22 C23 120.1(3) yes . . .
C18 C23 C22 120.0(2) yes . . .
O1 C5 H5 109.833 no . . .
N4 C5 H5 109.831 no . . .
C18 C5 H5 109.830 no . . .
C6 C7 H7 119.177 no . . .
C8 C7 H7 119.174 no . . .
C7 C8 H8 120.517 no . . .
C9 C8 H8 120.524 no . . .
C9 C10 H10 120.270 no . . .
C11 C10 H10 120.263 no . . .
C6 C11 H11 119.175 no . . .
C10 C11 H11 119.162 no . . .
C3 C12 H12A 108.805 no . . .
C3 C12 H12B 108.804 no . . .
C13 C12 H12A 108.807 no . . .
C13 C12 H12B 108.812 no . . .
H12A C12 H12B 107.687 no . . .
C12 C13 H13A 109.466 no . . .
C12 C13 H13B 109.471 no . . .
C12 C13 H13C 109.471 no . . .
H13A C13 H13B 109.469 no . . .
H13A C13 H13C 109.474 no . . .
H13B C13 H13C 109.476 no . . .
C14 C15 H15A 109.473 no . . .
C14 C15 H15B 109.468 no . . .
C14 C15 H15C 109.464 no . . .
H15A C15 H15B 109.480 no . . .
H15A C15 H15C 109.474 no . . .
H15B C15 H15C 109.468 no . . .
C14 C16 H16A 109.475 no . . .
C14 C16 H16B 109.467 no . . .
C14 C16 H16C 109.470 no . . .
H16A C16 H16B 109.471 no . . .
H16A C16 H16C 109.472 no . . .
H16B C16 H16C 109.472 no . . .
C14 C17 H17A 109.476 no . . .
C14 C17 H17B 109.474 no . . .
C14 C17 H17C 109.464 no . . .
H17A C17 H17B 109.475 no . . .
H17A C17 H17C 109.465 no . . .
H17B C17 H17C 109.471 no . . .
C18 C19 H19 120.030 no . . .
C20 C19 H19 120.030 no . . .
C19 C20 H20 120.010 no . . .
C21 C20 H20 120.017 no . . .
C20 C21 H21 119.776 no . . .
C22 C21 H21 119.786 no . . .
C21 C22 H22 119.936 no . . .
C23 C22 H22 119.935 no . . .
C18 C23 H23 119.997 no . . .
C22 C23 H23 120.000 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
C2 O1 C5 N4 -18.55(19) no . . . .
C2 O1 C5 C18 -142.21(15) no . . . .
C5 O1 C2 O2 -177.96(17) no . . . .
C5 O1 C2 C3 1.8(2) no . . . .
C3 N4 C5 O1 28.32(18) no . . . .
C3 N4 C5 C18 145.16(15) no . . . .
C5 N4 C3 C2 -26.24(17) no . . . .
C5 N4 C3 C6 87.34(18) no . . . .
C5 N4 C3 C12 -139.23(15) no . . . .
C3 N4 C14 C15 -149.15(16) no . . . .
C3 N4 C14 C16 -32.6(2) no . . . .
C3 N4 C14 C17 89.7(2) no . . . .
C14 N4 C3 C2 -164.81(16) no . . . .
C14 N4 C3 C6 -51.2(2) no . . . .
C14 N4 C3 C12 82.2(2) no . . . .
C5 N4 C14 C15 75.22(19) no . . . .
C5 N4 C14 C16 -168.26(14) no . . . .
C5 N4 C14 C17 -45.9(2) no . . . .
C14 N4 C5 O1 170.72(14) no . . . .
C14 N4 C5 C18 -72.4(2) no . . . .
O1 C2 C3 N4 15.11(19) no . . . .
O1 C2 C3 C6 -106.83(16) no . . . .
O1 C2 C3 C12 133.51(15) no . . . .
O2 C2 C3 N4 -165.1(2) no . . . .
O2 C2 C3 C6 73.0(3) no . . . .
O2 C2 C3 C12 -46.7(3) no . . . .
N4 C3 C6 C7 118.11(18) no . . . .
N4 C3 C6 C11 -64.3(2) no . . . .
N4 C3 C12 C13 44.6(2) no . . . .
C2 C3 C6 C7 -131.47(17) no . . . .
C2 C3 C6 C11 46.1(2) no . . . .
C2 C3 C12 C13 -64.62(19) no . . . .
C6 C3 C12 C13 -179.85(14) no . . . .
C12 C3 C6 C7 -15.8(2) no . . . .
C12 C3 C6 C11 161.75(16) no . . . .
O1 C5 C18 C19 -109.61(19) no . . . .
O1 C5 C18 C23 67.9(2) no . . . .
N4 C5 C18 C19 134.98(18) no . . . .
N4 C5 C18 C23 -47.5(3) no . . . .
C3 C6 C7 C8 -179.67(16) no . . . .
C3 C6 C11 C10 -179.11(16) no . . . .
C7 C6 C11 C10 -1.4(3) no . . . .
C11 C6 C7 C8 2.7(3) no . . . .
C6 C7 C8 C9 -1.9(3) no . . . .
C7 C8 C9 Cl9 -178.09(16) no . . . .
C7 C8 C9 C10 -0.2(3) no . . . .
Cl9 C9 C10 C11 179.32(13) no . . . .
C8 C9 C10 C11 1.4(3) no . . . .
C9 C10 C11 C6 -0.6(3) no . . . .
C5 C18 C19 C20 177.81(18) no . . . .
C5 C18 C23 C22 -177.57(17) no . . . .
C19 C18 C23 C22 -0.0(3) no . . . .
C23 C18 C19 C20 0.2(3) no . . . .
C18 C19 C20 C21 -0.5(4) no . . . .
C19 C20 C21 C22 0.5(4) no . . . .
C20 C21 C22 C23 -0.3(4) no . . . .
C21 C22 C23 C18 0.1(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
O1 C6 3.281(2) no . .
O1 C11 3.316(3) no . .
O1 C12 3.507(3) no . .
O1 C19 3.368(3) no . .
O1 C23 3.008(3) no . .
O2 N4 3.484(2) no . .
O2 C5 3.440(2) no . .
O2 C6 3.083(3) no . .
O2 C11 3.449(3) no . .
O2 C12 2.910(3) no . .
O2 C13 3.406(3) no . .
N4 C11 3.223(3) no . .
N4 C13 2.942(3) no . .
N4 C23 3.051(3) no . .
C2 C11 2.874(3) no . .
C2 C13 3.005(3) no . .
C2 C18 3.479(3) no . .
C3 C16 2.966(3) no . .
C3 C17 3.474(3) no . .
C5 C6 3.259(3) no . .
C5 C11 3.321(3) no . .
C5 C15 3.134(4) no . .
C5 C17 2.931(3) no . .
C6 C9 2.792(3) no . .
C6 C14 3.236(3) no . .
C6 C16 3.322(3) no . .
C6 C17 3.483(3) no . .
C7 C10 2.757(3) no . .
C7 C12 2.911(3) no . .
C7 C16 3.524(3) no . .
C8 C11 2.769(3) no . .
C11 C17 3.568(3) no . .
C12 C14 3.425(3) no . .
C12 C16 3.177(3) no . .
C14 C18 3.211(3) no . .
C15 C18 3.092(4) no . .
C15 C23 3.275(4) no . .
C18 C21 2.772(3) no . .
C19 C22 2.769(4) no . .
C20 C23 2.773(4) no . .
O1 C19 3.382(3) no . 3_656
O2 C8 3.565(3) no . 2_545
O2 C21 3.373(3) no . 1_455
C8 O2 3.565(3) no . 2_555
C9 C20 3.466(4) no . 1_455
C10 C20 3.535(3) no . 1_455
C11 C20 3.546(4) no . 3_656
C19 O1 3.382(3) no . 3_656
C20 C9 3.466(4) no . 1_655
C20 C10 3.535(3) no . 1_655
C20 C11 3.546(4) no . 3_656
C21 O2 3.373(3) no . 1_655
Cl9 H8 2.8029 no . .
Cl9 H10 2.8081 no . .
O1 H11 2.7094 no . .
O1 H13C 3.2780 no . .
O1 H19 3.5445 no . .
O1 H23 2.9550 no . .
O2 H11 3.2890 no . .
O2 H12A 2.6372 no . .
O2 H13C 2.8950 no . .
N4 H11 3.0750 no . .
N4 H12A 3.3582 no . .
N4 H12B 2.8645 no . .
N4 H13A 2.6385 no . .
N4 H13C 3.1355 no . .
N4 H15A 2.7756 no . .
N4 H15B 3.3094 no . .
N4 H15C 2.5629 no . .
N4 H16A 2.7144 no . .
N4 H16B 2.6540 no . .
N4 H16C 3.3318 no . .
N4 H17A 2.7244 no . .
N4 H17B 2.7332 no . .
N4 H17C 3.3589 no . .
N4 H23 2.8299 no . .
C2 H5 2.8241 no . .
C2 H11 2.6287 no . .
C2 H12A 2.6050 no . .
C2 H12B 3.3217 no . .
C2 H13A 3.3869 no . .
C2 H13C 2.6534 no . .
C2 H23 3.5533 no . .
C3 H5 2.8201 no . .
C3 H7 2.7280 no . .
C3 H11 2.6815 no . .
C3 H13A 2.7734 no . .
C3 H13B 3.3966 no . .
C3 H13C 2.7511 no . .
C3 H16A 2.7343 no . .
C3 H16B 3.0051 no . .
C3 H17B 3.2661 no . .
C5 H11 2.7580 no . .
C5 H15A 2.9485 no . .
C5 H15C 3.3112 no . .
C5 H17A 2.6146 no . .
C5 H17B 3.1563 no . .
C5 H19 2.6563 no . .
C5 H23 2.6795 no . .
C6 H5 3.2199 no . .
C6 H8 3.2935 no . .
C6 H10 3.2735 no . .
C6 H12A 2.7412 no . .
C6 H12B 2.7433 no . .
C6 H16A 2.6742 no . .
C6 H17B 2.8613 no . .
C7 H11 3.2415 no . .
C7 H12A 2.8860 no . .
C7 H12B 2.7052 no . .
C7 H16A 2.6342 no . .
C7 H17B 3.5407 no . .
C8 H10 3.2529 no . .
C8 H16A 3.5778 no . .
C9 H7 3.2370 no . .
C9 H11 3.2443 no . .
C10 H8 3.2565 no . .
C10 H17B 3.4301 no . .
C11 H5 2.9146 no . .
C11 H7 3.2399 no . .
C11 H17B 2.8065 no . .
C12 H7 2.5377 no . .
C12 H16A 2.9898 no . .
C12 H16B 2.7666 no . .
C13 H16B 3.1281 no . .
C13 H23 3.2490 no . .
C14 H5 2.6856 no . .
C14 H12B 3.3155 no . .
C14 H13A 3.3210 no . .
C15 H5 3.4750 no . .
C15 H13A 3.4906 no . .
C15 H16A 3.3164 no . .
C15 H16B 2.6468 no . .
C15 H16C 2.6121 no . .
C15 H17A 2.6893 no . .
C15 H17B 3.3449 no . .
C15 H17C 2.6617 no . .
C15 H23 3.3068 no . .
C16 H7 3.3612 no . .
C16 H12B 2.6329 no . .
C16 H13A 3.3410 no . .
C16 H15A 3.3039 no . .
C16 H15B 2.5323 no . .
C16 H15C 2.7401 no . .
C16 H17A 3.3394 no . .
C16 H17B 2.6920 no . .
C16 H17C 2.6545 no . .
C17 H5 2.5429 no . .
C17 H11 3.5216 no . .
C17 H15A 2.5997 no . .
C17 H15B 2.7623 no . .
C17 H15C 3.3360 no . .
C17 H16A 2.6773 no . .
C17 H16B 3.3394 no . .
C17 H16C 2.6699 no . .
C18 H15A 2.5631 no . .
C18 H15C 3.1391 no . .
C18 H17A 3.1482 no . .
C18 H20 3.2691 no . .
C18 H22 3.2582 no . .
C19 H5 2.5484 no . .
C19 H15A 3.0007 no . .
C19 H17A 3.2662 no . .
C19 H21 3.2494 no . .
C19 H23 3.2659 no . .
C20 H22 3.2489 no . .
C21 H19 3.2508 no . .
C21 H23 3.2523 no . .
C22 H15A 3.5584 no . .
C22 H20 3.2484 no . .
C23 H5 3.3243 no . .
C23 H13A 3.5631 no . .
C23 H15A 2.9007 no . .
C23 H15C 2.9141 no . .
C23 H19 3.2634 no . .
C23 H21 3.2532 no . .
H5 H11 2.2502 no . .
H5 H15A 3.1963 no . .
H5 H17A 2.0614 no . .
H5 H17B 2.6379 no . .
H5 H17C 3.4773 no . .
H5 H19 2.3268 no . .
H7 H8 2.3403 no . .
H7 H12A 2.4860 no . .
H7 H12B 2.1106 no . .
H7 H16A 2.5136 no . .
H7 H16B 3.4439 no . .
H10 H11 2.3240 no . .
H11 H17A 3.4729 no . .
H11 H17B 2.9188 no . .
H12A H13A 2.8556 no . .
H12A H13B 2.3411 no . .
H12A H13C 2.3747 no . .
H12B H13A 2.3572 no . .
H12B H13B 2.3583 no . .
H12B H13C 2.8560 no . .
H12B H16A 2.3811 no . .
H12B H16B 2.1595 no . .
H12B H16C 3.4990 no . .
H13A H15C 2.7928 no . .
H13A H16B 2.6293 no . .
H13A H23 2.7236 no . .
H13B H16B 3.5411 no . .
H13C H23 2.9143 no . .
H15A H16B 3.5796 no . .
H15A H16C 3.4546 no . .
H15A H17A 2.4268 no . .
H15A H17B 3.5209 no . .
H15A H17C 2.8153 no . .
H15A H19 3.3624 no . .
H15A H23 3.2117 no . .
H15B H16A 3.4501 no . .
H15B H16B 2.7783 no . .
H15B H16C 2.3090 no . .
H15B H17A 3.0972 no . .
H15B H17C 2.5713 no . .
H15C H16B 2.5681 no . .
H15C H16C 3.0328 no . .
H15C H17A 3.5322 no . .
H15C H17C 3.5894 no . .
H15C H23 2.7347 no . .
H16A H17A 3.5803 no . .
H16A H17B 2.5095 no . .
H16A H17C 2.9334 no . .
H16B H17B 3.5844 no . .
H16B H17C 3.5525 no . .
H16C H17A 3.5568 no . .
H16C H17B 2.9779 no . .
H16C H17C 2.4612 no . .
H17A H19 2.9365 no . .
H19 H20 2.3327 no . .
H20 H21 2.3284 no . .
H21 H22 2.3212 no . .
H22 H23 2.3391 no . .
Cl9 H7 3.0242 no . 4_555
Cl9 H12A 3.5377 no . 2_555
Cl9 H13B 3.3297 no . 2_555
Cl9 H13C 3.2656 no . 2_555
Cl9 H15B 3.5890 no . 4_455
Cl9 H15C 3.3336 no . 4_455
O1 H15B 3.1404 no . 2_645
O1 H16C 2.9713 no . 2_645
O1 H17C 3.0956 no . 2_645
O1 H19 2.7460 no . 3_656
O2 H8 2.6867 no . 2_545
O2 H15B 2.8881 no . 2_645
O2 H17C 3.4593 no . 2_645
O2 H19 3.1655 no . 3_656
O2 H20 3.3134 no . 3_656
O2 H21 2.4359 no . 1_455
C2 H15B 3.3717 no . 2_645
C2 H17C 3.3526 no . 2_645
C2 H19 3.2443 no . 3_656
C2 H21 3.2142 no . 1_455
C6 H21 3.3300 no . 1_455
C7 H10 3.0932 no . 4_554
C7 H21 3.5900 no . 1_455
C8 H15A 3.2940 no . 1_455
C8 H21 3.5968 no . 2_655
C8 H22 3.2833 no . 2_655
C9 H7 3.5062 no . 4_555
C9 H12B 3.5942 no . 4_555
C9 H20 3.1700 no . 1_455
C9 H22 3.4216 no . 2_655
C10 H7 3.1248 no . 4_555
C10 H12B 3.1821 no . 4_555
C10 H16A 3.2591 no . 4_555
C10 H16B 3.3724 no . 4_555
C10 H20 2.9459 no . 1_455
C11 H16B 3.4235 no . 4_555
C11 H20 3.3441 no . 1_455
C11 H20 3.3964 no . 3_656
C11 H21 3.5155 no . 1_455
C13 H13A 3.0522 no . 3_655
C13 H15C 3.5492 no . 3_655
C13 H17C 3.4343 no . 2_645
C13 H22 3.5639 no . 3_655
C13 H23 3.1884 no . 3_655
C15 H8 3.3855 no . 1_655
C16 H10 3.1366 no . 4_554
C16 H11 3.3211 no . 4_554
C17 H13C 3.2866 no . 2_655
C17 H16B 3.3643 no . 4_555
C17 H23 3.1702 no . 2_655
C18 H16C 3.2748 no . 2_645
C19 H11 3.1682 no . 3_656
C20 H10 3.4790 no . 3_656
C20 H11 3.0541 no . 3_656
C20 H20 3.1173 no . 3_756
C21 H10 3.2175 no . 3_656
C21 H20 3.3125 no . 3_756
C22 H13B 3.1192 no . 3_655
C22 H16A 3.2940 no . 2_645
C22 H16C 3.5313 no . 2_645
C22 H17B 3.5367 no . 2_645
C23 H13B 2.9942 no . 3_655
C23 H16A 3.5269 no . 2_645
C23 H16C 3.1565 no . 2_645
C23 H17B 3.4424 no . 2_645
C23 H17C 3.0010 no . 2_645
H5 H16B 3.4025 no . 4_555
H5 H16C 3.0858 no . 4_555
H7 Cl9 3.0242 no . 4_554
H7 C9 3.5062 no . 4_554
H7 C10 3.1248 no . 4_554
H7 H10 2.3669 no . 4_554
H8 O2 2.6867 no . 2_555
H8 C15 3.3855 no . 1_455
H8 H10 3.5179 no . 4_554
H8 H15A 2.7378 no . 1_455
H8 H15B 3.1781 no . 1_455
H8 H21 3.1265 no . 2_655
H8 H22 3.4025 no . 2_655
H10 C7 3.0932 no . 4_555
H10 C16 3.1366 no . 4_555
H10 C20 3.4790 no . 3_656
H10 C21 3.2175 no . 3_656
H10 H7 2.3669 no . 4_555
H10 H8 3.5179 no . 4_555
H10 H12B 2.8179 no . 4_555
H10 H16A 2.5382 no . 4_555
H10 H16B 3.0479 no . 4_555
H10 H16C 3.3600 no . 4_555
H10 H20 3.0900 no . 1_455
H10 H20 3.5689 no . 3_656
H10 H21 3.1200 no . 3_656
H11 C16 3.3211 no . 4_555
H11 C19 3.1682 no . 3_656
H11 C20 3.0541 no . 3_656
H11 H16A 3.3356 no . 4_555
H11 H16B 3.1254 no . 4_555
H11 H16C 2.9555 no . 4_555
H11 H19 3.2766 no . 3_656
H11 H20 3.0944 no . 3_656
H12A Cl9 3.5377 no . 2_545
H12A H21 3.2789 no . 1_455
H12A H22 3.5753 no . 1_455
H12B C9 3.5942 no . 4_554
H12B C10 3.1821 no . 4_554
H12B H10 2.8179 no . 4_554
H12B H22 3.5663 no . 3_655
H13A C13 3.0522 no . 3_655
H13A H13A 2.5693 no . 3_655
H13A H13B 3.0325 no . 3_655
H13A H13C 3.0590 no . 3_655
H13A H17C 3.5792 no . 2_645
H13A H23 3.1030 no . 3_655
H13B Cl9 3.3297 no . 2_545
H13B C22 3.1192 no . 3_655
H13B C23 2.9942 no . 3_655
H13B H13A 3.0325 no . 3_655
H13B H15C 2.9712 no . 3_655
H13B H22 2.6881 no . 3_655
H13B H23 2.4386 no . 3_655
H13C Cl9 3.2656 no . 2_545
H13C C17 3.2866 no . 2_645
H13C H13A 3.0590 no . 3_655
H13C H15C 3.3372 no . 3_655
H13C H17A 3.2327 no . 2_645
H13C H17C 2.5282 no . 2_645
H15A C8 3.2940 no . 1_655
H15A H8 2.7378 no . 1_655
H15B Cl9 3.5890 no . 4_654
H15B O1 3.1404 no . 2_655
H15B O2 2.8881 no . 2_655
H15B C2 3.3717 no . 2_655
H15B H8 3.1781 no . 1_655
H15B H19 3.0159 no . 4_554
H15C Cl9 3.3336 no . 4_654
H15C C13 3.5492 no . 3_655
H15C H13B 2.9712 no . 3_655
H15C H13C 3.3372 no . 3_655
H15C H17A 3.4937 no . 4_554
H16A C10 3.2591 no . 4_554
H16A C22 3.2940 no . 2_655
H16A C23 3.5269 no . 2_655
H16A H10 2.5382 no . 4_554
H16A H11 3.3356 no . 4_554
H16A H22 3.3874 no . 2_655
H16B C10 3.3724 no . 4_554
H16B C11 3.4235 no . 4_554
H16B C17 3.3643 no . 4_554
H16B H5 3.4025 no . 4_554
H16B H10 3.0479 no . 4_554
H16B H11 3.1254 no . 4_554
H16B H17A 3.0159 no . 4_554
H16B H17B 2.8695 no . 4_554
H16C O1 2.9713 no . 2_655
H16C C18 3.2748 no . 2_655
H16C C22 3.5313 no . 2_655
H16C C23 3.1565 no . 2_655
H16C H5 3.0858 no . 4_554
H16C H10 3.3600 no . 4_554
H16C H11 2.9555 no . 4_554
H16C H17A 3.5430 no . 4_554
H16C H19 3.5437 no . 4_554
H16C H23 3.3564 no . 2_655
H17A H13C 3.2327 no . 2_655
H17A H15C 3.4937 no . 4_555
H17A H16B 3.0159 no . 4_555
H17A H16C 3.5430 no . 4_555
H17B C22 3.5367 no . 2_655
H17B C23 3.4424 no . 2_655
H17B H16B 2.8695 no . 4_555
H17B H22 3.2057 no . 2_655
H17B H23 3.0280 no . 2_655
H17C O1 3.0956 no . 2_655
H17C O2 3.4593 no . 2_655
H17C C2 3.3526 no . 2_655
H17C C13 3.4343 no . 2_655
H17C C23 3.0010 no . 2_655
H17C H13A 3.5792 no . 2_655
H17C H13C 2.5282 no . 2_655
H17C H23 2.4575 no . 2_655
H19 O1 2.7460 no . 3_656
H19 O2 3.1655 no . 3_656
H19 C2 3.2443 no . 3_656
H19 H11 3.2766 no . 3_656
H19 H15B 3.0159 no . 4_555
H19 H16C 3.5437 no . 4_555
H20 O2 3.3134 no . 3_656
H20 C9 3.1700 no . 1_655
H20 C10 2.9459 no . 1_655
H20 C11 3.3441 no . 1_655
H20 C11 3.3964 no . 3_656
H20 C20 3.1173 no . 3_756
H20 C21 3.3125 no . 3_756
H20 H10 3.0900 no . 1_655
H20 H10 3.5689 no . 3_656
H20 H11 3.0944 no . 3_656
H20 H20 2.4506 no . 3_756
H20 H21 2.8444 no . 3_756
H21 O2 2.4359 no . 1_655
H21 C2 3.2142 no . 1_655
H21 C6 3.3300 no . 1_655
H21 C7 3.5900 no . 1_655
H21 C8 3.5968 no . 2_645
H21 C11 3.5155 no . 1_655
H21 H8 3.1265 no . 2_645
H21 H10 3.1200 no . 3_656
H21 H12A 3.2789 no . 1_655
H21 H20 2.8444 no . 3_756
H22 C8 3.2833 no . 2_645
H22 C9 3.4216 no . 2_645
H22 C13 3.5639 no . 3_655
H22 H8 3.4025 no . 2_645
H22 H12A 3.5753 no . 1_655
H22 H12B 3.5663 no . 3_655
H22 H13B 2.6881 no . 3_655
H22 H16A 3.3874 no . 2_645
H22 H17B 3.2057 no . 2_645
H23 C13 3.1884 no . 3_655
H23 C17 3.1702 no . 2_645
H23 H13A 3.1030 no . 3_655
H23 H13B 2.4386 no . 3_655
H23 H16C 3.3564 no . 2_645
H23 H17B 3.0280 no . 2_645
H23 H17C 2.4575 no . 2_645

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

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