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

data_General
_audit_creation_date             2013-04-03
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter             
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote     
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis           
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract           
;
    ENTER ABSTRACT
;
_publ_section_comment            
;
    ENTER TEXT
;
_publ_section_references         
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    M.C. Burla, R. Caliandro, M. Camalli, B. Carrozzini, 
    G.L. Cascarano, L. De Caro, C. Giacovazzo, G. Polidori, 
    R. Spagna (2005) 
    SIR2004

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions    
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep         
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement   
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_KH315_101227

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

_chemical_formula_sum            'C38 H28 N4 O4'
_chemical_formula_moiety         'C38 H28 N4 O4'
_chemical_formula_weight         604.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,-Y,1/2+Z
4 1/2-X,1/2-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,+Y,1/2-Z
8 1/2+X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   23.3123(4)
_cell_length_b                   14.7753(2)
_cell_length_c                   18.2560(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6288.19(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    54851
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      68.22
_cell_measurement_temperature    106
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.066
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528.00
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_T_max  0.956

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

_diffrn_ambient_temperature      106
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            69390
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             5755
_reflns_number_gt                4668
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0994
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5755
_refine_ls_number_parameters     419
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0474P)²+1.1862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.210
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.18474(4) 0.06219(8) 0.25188(6) 0.0357(3) Uani 1.0 8 d . . .
O2 O 0.48883(4) 0.72190(7) 0.35166(6) 0.0364(3) Uani 1.0 8 d . . .
O3 O 0.69835(4) 0.16363(7) 0.44111(6) 0.0353(3) Uani 1.0 8 d . . .
O4 O 0.36105(4) 0.12099(8) 0.72603(6) 0.0345(3) Uani 1.0 8 d . . .
N9 N 0.35177(5) 0.43789(9) 0.49922(8) 0.0341(3) Uani 1.0 8 d . . .
N14 N 0.40931(6) -0.03649(9) 0.38549(8) 0.0373(4) Uani 1.0 8 d . . .
N39 N 0.32306(5) 0.35763(9) 0.28152(7) 0.0340(4) Uani 1.0 8 d . . .
N41 N 0.55738(5) 0.11093(9) 0.30929(8) 0.0369(4) Uani 1.0 8 d . . .
C2 C 0.36706(6) 0.18852(10) 0.50433(8) 0.0256(4) Uani 1.0 8 d . . .
C3 C 0.64757(6) 0.20958(11) 0.43537(9) 0.0306(4) Uani 1.0 8 d . . .
C5 C 0.59373(6) 0.31816(10) 0.36580(9) 0.0301(4) Uani 1.0 8 d . . .
C6 C 0.48814(6) 0.44255(10) 0.37980(8) 0.0268(4) Uani 1.0 8 d . . .
C7 C 0.32826(6) 0.14484(10) 0.30285(8) 0.0284(4) Uani 1.0 8 d . . .
C8 C 0.31181(7) 0.14262(13) 0.76924(9) 0.0405(5) Uani 1.0 8 d . . .
C10 C 0.64429(6) 0.27224(10) 0.37857(9) 0.0312(4) Uani 1.0 8 d . . .
C11 C 0.36028(6) 0.14630(10) 0.65433(8) 0.0288(4) Uani 1.0 8 d . . .
C12 C 0.43031(6) 0.03308(11) 0.37733(8) 0.0295(4) Uani 1.0 8 d . . .
C13 C 0.44390(7) 0.76566(11) 0.31104(10) 0.0401(4) Uani 1.0 8 d . . .
C15 C 0.45747(6) 0.11967(10) 0.36975(8) 0.0271(4) Uani 1.0 8 d . . .
C16 C 0.70006(7) 0.08885(12) 0.49122(10) 0.0432(5) Uani 1.0 8 d . . .
C17 C 0.51351(6) 0.11785(10) 0.33684(8) 0.0291(4) Uani 1.0 8 d . . .
C18 C 0.40817(6) 0.13361(10) 0.53839(8) 0.0292(4) Uani 1.0 8 d . . .
C19 C 0.48616(6) 0.63058(10) 0.35824(8) 0.0300(4) Uani 1.0 8 d . . .
C20 C 0.52935(6) 0.49941(10) 0.41282(8) 0.0297(4) Uani 1.0 8 d . . .
C21 C 0.48931(6) 0.34498(10) 0.39176(8) 0.0265(4) Uani 1.0 8 d . . .
C22 C 0.60094(6) 0.19629(10) 0.48172(9) 0.0301(4) Uani 1.0 8 d . . .
C23 C 0.32104(6) 0.15922(10) 0.37751(8) 0.0264(4) Uani 1.0 8 d . . .
C24 C 0.55015(6) 0.24209(10) 0.46763(8) 0.0287(4) Uani 1.0 8 d . . .
C25 C 0.44117(6) 0.29159(10) 0.39110(8) 0.0260(4) Uani 1.0 8 d . . .
C26 C 0.37688(6) 0.31386(10) 0.40205(8) 0.0262(4) Uani 1.0 8 d . . .
C27 C 0.31934(6) 0.20240(10) 0.62236(8) 0.0296(4) Uani 1.0 8 d . . .
C28 C 0.36318(6) 0.38241(10) 0.45795(8) 0.0275(4) Uani 1.0 8 d . . .
C29 C 0.52845(6) 0.59139(10) 0.40201(9) 0.0316(4) Uani 1.0 8 d . . .
C30 C 0.54500(6) 0.30134(10) 0.40874(8) 0.0269(4) Uani 1.0 8 d . . .
C31 C 0.44714(6) 0.48408(10) 0.33461(8) 0.0301(4) Uani 1.0 8 d . . .
C32 C 0.34592(6) 0.33818(10) 0.33485(9) 0.0272(4) Uani 1.0 8 d . . .
C33 C 0.32313(6) 0.22295(10) 0.54842(8) 0.0284(4) Uani 1.0 8 d . . .
C34 C 0.28462(6) 0.11096(10) 0.25888(9) 0.0289(4) Uani 1.0 8 d . . .
C35 C 0.23176(6) 0.09131(10) 0.28994(8) 0.0297(4) Uani 1.0 8 d . . .
C36 C 0.43019(6) 0.19593(10) 0.39257(8) 0.0264(4) Uani 1.0 8 d . . .
C37 C 0.44547(6) 0.57631(10) 0.32385(9) 0.0309(4) Uani 1.0 8 d . . .
C38 C 0.22428(6) 0.10173(11) 0.36511(9) 0.0332(4) Uani 1.0 8 d . . .
C40 C 0.36852(6) 0.20520(10) 0.42194(8) 0.0260(4) Uani 1.0 8 d . . .
C42 C 0.26821(6) 0.13487(10) 0.40836(9) 0.0310(4) Uani 1.0 8 d . . .
C43 C 0.40506(6) 0.11305(10) 0.61185(8) 0.0305(4) Uani 1.0 8 d . . .
C44 C 0.19152(7) 0.04325(11) 0.17549(9) 0.0374(4) Uani 1.0 8 d . . .
H5 H 0.5919 0.3616 0.3275 0.0361 Uiso 1.0 8 calc R . .
H7 H 0.3643 0.1586 0.2812 0.0341 Uiso 1.0 8 calc R . .
H8A H 0.3085 0.2085 0.7738 0.0486 Uiso 1.0 8 calc R . .
H8B H 0.3159 0.1157 0.8180 0.0486 Uiso 1.0 8 calc R . .
H8C H 0.2773 0.1185 0.7455 0.0486 Uiso 1.0 8 calc R . .
H10 H 0.6768 0.2834 0.3486 0.0374 Uiso 1.0 8 calc R . .
H13A H 0.4435 0.7425 0.2607 0.0482 Uiso 1.0 8 calc R . .
H13B H 0.4507 0.8311 0.3103 0.0482 Uiso 1.0 8 calc R . .
H13C H 0.4069 0.7532 0.3344 0.0482 Uiso 1.0 8 calc R . .
H16A H 0.7371 0.0578 0.4869 0.0519 Uiso 1.0 8 calc R . .
H16B H 0.6690 0.0465 0.4796 0.0519 Uiso 1.0 8 calc R . .
H16C H 0.6953 0.1112 0.5414 0.0519 Uiso 1.0 8 calc R . .
H18 H 0.4389 0.1100 0.5101 0.0351 Uiso 1.0 8 calc R . .
H20 H 0.5582 0.4736 0.4431 0.0357 Uiso 1.0 8 calc R . .
H22 H 0.6038 0.1565 0.5224 0.0362 Uiso 1.0 8 calc R . .
H24 H 0.5181 0.2328 0.4989 0.0344 Uiso 1.0 8 calc R . .
H27 H 0.2890 0.2265 0.6511 0.0355 Uiso 1.0 8 calc R . .
H29 H 0.5567 0.6285 0.4244 0.0380 Uiso 1.0 8 calc R . .
H31 H 0.4195 0.4472 0.3106 0.0361 Uiso 1.0 8 calc R . .
H33 H 0.2951 0.2615 0.5271 0.0341 Uiso 1.0 8 calc R . .
H34 H 0.2909 0.1014 0.2081 0.0346 Uiso 1.0 8 calc R . .
H37 H 0.4169 0.6025 0.2934 0.0370 Uiso 1.0 8 calc R . .
H38 H 0.1887 0.0859 0.3869 0.0399 Uiso 1.0 8 calc R . .
H42 H 0.2625 0.1412 0.4596 0.0372 Uiso 1.0 8 calc R . .
H43 H 0.4336 0.0760 0.6336 0.0366 Uiso 1.0 8 calc R . .
H44A H 0.1549 0.0225 0.1552 0.0448 Uiso 1.0 8 calc R . .
H44B H 0.2206 -0.0040 0.1690 0.0448 Uiso 1.0 8 calc R . .
H44C H 0.2037 0.0983 0.1500 0.0448 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 C35 1.3673(18) yes . .
O1 C44 1.431(2) yes . .
O2 C13 1.437(2) yes . .
O2 C19 1.3560(18) yes . .
O3 C3 1.3687(18) yes . .
O3 C16 1.435(2) yes . .
O4 C8 1.429(2) yes . .
O4 C11 1.3614(19) yes . .
N9 C28 1.145(2) yes . .
N14 C12 1.148(2) yes . .
N39 C32 1.147(2) yes . .
N41 C17 1.1443(19) yes . .
C2 C18 1.401(2) yes . .
C2 C33 1.398(2) yes . .
C2 C40 1.525(2) yes . .
C3 C10 1.392(3) yes . .
C3 C22 1.391(3) yes . .
C5 C10 1.380(2) yes . .
C5 C30 1.402(2) yes . .
C6 C20 1.411(2) yes . .
C6 C21 1.458(2) yes . .
C6 C31 1.404(2) yes . .
C7 C23 1.390(2) yes . .
C7 C34 1.389(2) yes . .
C11 C27 1.392(2) yes . .
C11 C43 1.390(2) yes . .
C12 C15 1.434(3) yes . .
C15 C17 1.438(2) yes . .
C15 C36 1.359(2) yes . .
C18 C43 1.377(2) yes . .
C19 C29 1.395(2) yes . .
C19 C37 1.392(2) yes . .
C20 C29 1.373(2) yes . .
C21 C25 1.372(2) yes . .
C21 C30 1.482(2) yes . .
C22 C24 1.388(2) yes . .
C23 C40 1.531(2) yes . .
C23 C42 1.401(2) yes . .
C24 C30 1.392(2) yes . .
C25 C26 1.547(2) yes . .
C25 C36 1.437(2) yes . .
C26 C28 1.473(2) yes . .
C26 C32 1.468(3) yes . .
C26 C40 1.658(2) yes . .
C27 C33 1.386(2) yes . .
C31 C37 1.377(2) yes . .
C34 C35 1.387(2) yes . .
C35 C38 1.392(3) yes . .
C36 C40 1.541(2) yes . .
C38 C42 1.383(3) yes . .

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
C35 O1 C44 117.92(12) yes . . .
C13 O2 C19 117.38(12) yes . . .
C3 O3 C16 117.05(12) yes . . .
C8 O4 C11 117.30(12) yes . . .
C18 C2 C33 117.14(14) yes . . .
C18 C2 C40 121.07(13) yes . . .
C33 C2 C40 121.70(13) yes . . .
O3 C3 C10 115.75(13) yes . . .
O3 C3 C22 124.00(15) yes . . .
C10 C3 C22 120.26(14) yes . . .
C10 C5 C30 120.69(15) yes . . .
C20 C6 C21 120.78(13) yes . . .
C20 C6 C31 117.02(14) yes . . .
C21 C6 C31 122.20(13) yes . . .
C23 C7 C34 122.22(14) yes . . .
C3 C10 C5 119.98(14) yes . . .
O4 C11 C27 125.14(13) yes . . .
O4 C11 C43 115.43(13) yes . . .
C27 C11 C43 119.43(14) yes . . .
N14 C12 C15 177.90(16) yes . . .
C12 C15 C17 115.13(13) yes . . .
C12 C15 C36 120.22(13) yes . . .
C17 C15 C36 124.65(14) yes . . .
N41 C17 C15 175.68(16) yes . . .
C2 C18 C43 121.60(14) yes . . .
O2 C19 C29 115.55(13) yes . . .
O2 C19 C37 124.37(13) yes . . .
C29 C19 C37 120.06(14) yes . . .
C6 C20 C29 121.15(14) yes . . .
C6 C21 C25 123.49(13) yes . . .
C6 C21 C30 118.53(13) yes . . .
C25 C21 C30 117.92(14) yes . . .
C3 C22 C24 119.01(15) yes . . .
C7 C23 C40 119.99(13) yes . . .
C7 C23 C42 117.48(14) yes . . .
C40 C23 C42 122.44(14) yes . . .
C22 C24 C30 121.57(14) yes . . .
C21 C25 C26 131.99(14) yes . . .
C21 C25 C36 135.34(14) yes . . .
C26 C25 C36 91.96(11) yes . . .
C25 C26 C28 116.47(12) yes . . .
C25 C26 C32 114.85(13) yes . . .
C25 C26 C40 86.34(11) yes . . .
C28 C26 C32 107.70(13) yes . . .
C28 C26 C40 119.26(12) yes . . .
C32 C26 C40 111.24(12) yes . . .
C11 C27 C33 119.66(14) yes . . .
N9 C28 C26 177.28(16) yes . . .
C19 C29 C20 120.26(14) yes . . .
C5 C30 C21 121.03(14) yes . . .
C5 C30 C24 118.26(13) yes . . .
C21 C30 C24 120.71(13) yes . . .
C6 C31 C37 122.38(14) yes . . .
N39 C32 C26 178.25(16) yes . . .
C2 C33 C27 121.83(14) yes . . .
C7 C34 C35 119.32(15) yes . . .
O1 C35 C34 124.77(14) yes . . .
O1 C35 C38 115.81(13) yes . . .
C34 C35 C38 119.42(14) yes . . .
C15 C36 C25 136.59(14) yes . . .
C15 C36 C40 128.10(14) yes . . .
C25 C36 C40 94.89(12) yes . . .
C19 C37 C31 119.11(14) yes . . .
C35 C38 C42 120.62(14) yes . . .
C2 C40 C23 115.77(12) yes . . .
C2 C40 C26 112.05(12) yes . . .
C2 C40 C36 110.48(12) yes . . .
C23 C40 C26 113.50(12) yes . . .
C23 C40 C36 116.80(12) yes . . .
C26 C40 C36 84.27(10) yes . . .
C23 C42 C38 120.82(15) yes . . .
C11 C43 C18 120.32(14) yes . . .



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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 937944'
data_General
_audit_creation_date             2013-04-03
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter             
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote     
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis           
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract           
;
    ENTER ABSTRACT
;
_publ_section_comment            
;
    ENTER TEXT
;
_publ_section_references         
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G.M. (2008).
    Acta Cryst. A64, 112-122.
    SHELX97

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions    
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep         
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement   
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_KH347_2_110124

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

_chemical_formula_sum            'C38 H28 N4 O2'
_chemical_formula_moiety         'C38 H28 N4 O2'
_chemical_formula_weight         572.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.1289(4)
_cell_length_b                   12.3596(4)
_cell_length_c                   12.6371(4)
_cell_angle_alpha                102.539(2)
_cell_angle_beta                 96.811(2)
_cell_angle_gamma                113.9337(18)
_cell_volume                     1508.69(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11032
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      68.23
_cell_measurement_temperature    108
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.139
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.053
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600.00
_exptl_absorpt_coefficient_mu    0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.836
_exptl_absorpt_correction_T_max  0.967

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

_diffrn_ambient_temperature      108
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            17455
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_theta_max         68.23
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_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             5408
_reflns_number_gt                4361
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1348
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5408
_refine_ls_number_parameters     401
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0702P)²+0.3180P] 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         0.370
_refine_diff_density_min         -0.250
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O39 O 0.52559(14) 0.31514(11) 0.43023(11) 0.0433(4) Uani 1.0 2 d . . .
O40 O 1.43836(14) 0.98163(13) 0.62701(12) 0.0506(4) Uani 1.0 2 d . . .
N35 N 1.09082(17) 1.10218(14) 0.27883(13) 0.0404(4) Uani 1.0 2 d . . .
N36 N 1.15847(17) 0.78652(15) 0.17900(13) 0.0404(4) Uani 1.0 2 d . . .
N37 N 0.48437(17) 0.59868(17) 0.30338(14) 0.0463(5) Uani 1.0 2 d . . .
N38 N 0.47640(16) 0.63466(14) -0.02860(13) 0.0371(4) Uani 1.0 2 d . . .
C1 C 0.97217(17) 0.86067(15) 0.20869(14) 0.0278(4) Uani 1.0 2 d . . .
C2 C 0.83979(17) 0.80128(14) 0.10404(13) 0.0269(4) Uani 1.0 2 d . . .
C3 C 0.76039(17) 0.73663(14) 0.18191(14) 0.0271(4) Uani 1.0 2 d . . .
C4 C 0.87687(17) 0.78186(14) 0.27223(14) 0.0275(4) Uani 1.0 2 d . . .
C5 C 0.90774(18) 0.74745(15) 0.36397(14) 0.0279(4) Uani 1.0 2 d . . .
C6 C 1.04194(18) 0.81430(15) 0.44016(13) 0.0286(4) Uani 1.0 2 d . . .
C7 C 1.11809(18) 0.94263(16) 0.46800(13) 0.0296(4) Uani 1.0 2 d . . .
C8 C 1.24873(18) 1.00310(16) 0.53170(14) 0.0326(4) Uani 1.0 2 d . . .
C9 C 1.30882(19) 0.93430(17) 0.56854(15) 0.0363(5) Uani 1.0 2 d . . .
C10 C 1.2327(2) 0.80606(18) 0.54529(16) 0.0407(5) Uani 1.0 2 d . . .
C11 C 1.10197(19) 0.74836(16) 0.48388(15) 0.0354(5) Uani 1.0 2 d . . .
C12 C 0.80951(17) 0.63275(15) 0.38070(14) 0.0289(4) Uani 1.0 2 d . . .
C13 C 0.74351(18) 0.52410(15) 0.29255(14) 0.0315(4) Uani 1.0 2 d . . .
C14 C 0.64993(19) 0.41585(16) 0.30568(15) 0.0337(4) Uani 1.0 2 d . . .
C15 C 0.61913(18) 0.41616(16) 0.40958(15) 0.0334(4) Uani 1.0 2 d . . .
C16 C 0.68636(19) 0.52276(16) 0.49938(15) 0.0353(5) Uani 1.0 2 d . . .
C17 C 0.78115(19) 0.62950(16) 0.48595(14) 0.0332(4) Uani 1.0 2 d . . .
C18 C 0.62377(17) 0.67472(15) 0.16283(14) 0.0278(4) Uani 1.0 2 d . . .
C19 C 0.54221(18) 0.65349(15) 0.05658(15) 0.0290(4) Uani 1.0 2 d . . .
C20 C 0.55024(18) 0.63131(16) 0.24303(15) 0.0331(4) Uani 1.0 2 d . . .
C21 C 1.03726(18) 0.99665(16) 0.24918(14) 0.0314(4) Uani 1.0 2 d . . .
C22 C 1.07765(18) 0.82043(16) 0.18937(14) 0.0310(4) Uani 1.0 2 d . . .
C23 C 0.79255(17) 0.89457(15) 0.07687(14) 0.0281(4) Uani 1.0 2 d . . .
C24 C 0.75963(18) 0.89963(15) -0.03098(15) 0.0305(4) Uani 1.0 2 d . . .
C25 C 0.71192(18) 0.98280(16) -0.05158(15) 0.0332(4) Uani 1.0 2 d . . .
C26 C 0.69571(18) 1.06377(16) 0.03336(17) 0.0359(5) Uani 1.0 2 d . . .
C27 C 0.72401(19) 1.05566(16) 0.14043(16) 0.0370(5) Uani 1.0 2 d . . .
C28 C 0.77076(18) 0.97282(16) 0.16215(15) 0.0334(4) Uani 1.0 2 d . . .
C29 C 0.85768(17) 0.71753(15) 0.00656(13) 0.0267(4) Uani 1.0 2 d . . .
C30 C 0.94302(18) 0.76861(16) -0.05976(14) 0.0308(4) Uani 1.0 2 d . . .
C31 C 0.96081(19) 0.69296(17) -0.14829(15) 0.0357(5) Uani 1.0 2 d . . .
C32 C 0.8966(2) 0.56459(17) -0.17216(15) 0.0360(5) Uani 1.0 2 d . . .
C33 C 0.81535(19) 0.51466(16) -0.10315(15) 0.0354(5) Uani 1.0 2 d . . .
C34 C 0.79538(18) 0.58952(15) -0.01566(14) 0.0307(4) Uani 1.0 2 d . . .
C41 C 1.5181(3) 1.11195(19) 0.6566(2) 0.0535(6) Uani 1.0 2 d . . .
C42 C 0.4365(3) 0.21540(19) 0.33739(19) 0.0521(6) Uani 1.0 2 d . . .
C43 C 0.6505(3) 1.15796(18) 0.01144(19) 0.0449(5) Uani 1.0 2 d . . .
C44 C 0.9147(3) 0.4837(2) -0.26954(17) 0.0484(6) Uani 1.0 2 d . . .
H7 H 1.0783 0.9899 0.4421 0.0355 Uiso 1.0 2 calc R . .
H8 H 1.2973 1.0906 0.5503 0.0391 Uiso 1.0 2 calc R . .
H10 H 1.2719 0.7590 0.5722 0.0488 Uiso 1.0 2 calc R . .
H11 H 1.0509 0.6618 0.4706 0.0424 Uiso 1.0 2 calc R . .
H13 H 0.7634 0.5244 0.2215 0.0377 Uiso 1.0 2 calc R . .
H14 H 0.6072 0.3423 0.2449 0.0404 Uiso 1.0 2 calc R . .
H16 H 0.6667 0.5219 0.5704 0.0423 Uiso 1.0 2 calc R . .
H17 H 0.8278 0.7015 0.5481 0.0398 Uiso 1.0 2 calc R . .
H24 H 0.7699 0.8456 -0.0914 0.0366 Uiso 1.0 2 calc R . .
H25 H 0.6898 0.9840 -0.1261 0.0398 Uiso 1.0 2 calc R . .
H27 H 0.7110 1.1082 0.2002 0.0444 Uiso 1.0 2 calc R . .
H28 H 0.7884 0.9690 0.2363 0.0401 Uiso 1.0 2 calc R . .
H30 H 0.9894 0.8560 -0.0442 0.0370 Uiso 1.0 2 calc R . .
H31 H 1.0179 0.7293 -0.1937 0.0428 Uiso 1.0 2 calc R . .
H33 H 0.7727 0.4275 -0.1163 0.0425 Uiso 1.0 2 calc R . .
H34 H 0.7384 0.5531 0.0299 0.0369 Uiso 1.0 2 calc R . .
H41A H 1.4797 1.1533 0.7077 0.0642 Uiso 1.0 2 calc R . .
H41B H 1.5189 1.1392 0.5893 0.0642 Uiso 1.0 2 calc R . .
H41C H 1.6107 1.1331 0.6933 0.0642 Uiso 1.0 2 calc R . .
H42A H 0.4876 0.1792 0.2970 0.0625 Uiso 1.0 2 calc R . .
H42B H 0.3908 0.2451 0.2879 0.0625 Uiso 1.0 2 calc R . .
H42C H 0.3691 0.1525 0.3627 0.0625 Uiso 1.0 2 calc R . .
H43A H 0.5983 1.1289 -0.0657 0.0538 Uiso 1.0 2 calc R . .
H43B H 0.7298 1.2369 0.0233 0.0538 Uiso 1.0 2 calc R . .
H43C H 0.5940 1.1694 0.0625 0.0538 Uiso 1.0 2 calc R . .
H44A H 0.8274 0.4318 -0.3228 0.0581 Uiso 1.0 2 calc R . .
H44B H 0.9502 0.4309 -0.2436 0.0581 Uiso 1.0 2 calc R . .
H44C H 0.9784 0.5355 -0.3059 0.0581 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O39 C15 1.365(3) yes . .
O39 C42 1.408(2) yes . .
O40 C9 1.357(3) yes . .
O40 C41 1.422(3) yes . .
N35 C21 1.141(3) yes . .
N36 C22 1.145(4) yes . .
N37 C20 1.144(3) yes . .
N38 C19 1.147(3) yes . .
C1 C2 1.642(3) yes . .
C1 C4 1.556(3) yes . .
C1 C21 1.470(3) yes . .
C1 C22 1.474(4) yes . .
C2 C3 1.537(3) yes . .
C2 C23 1.531(3) yes . .
C2 C29 1.517(3) yes . .
C3 C4 1.442(3) yes . .
C3 C18 1.358(3) yes . .
C4 C5 1.372(3) yes . .
C5 C6 1.467(3) yes . .
C5 C12 1.475(3) yes . .
C6 C7 1.398(3) yes . .
C6 C11 1.402(4) yes . .
C7 C8 1.378(3) yes . .
C8 C9 1.395(4) yes . .
C9 C10 1.402(3) yes . .
C10 C11 1.370(3) yes . .
C12 C13 1.393(2) yes . .
C12 C17 1.408(3) yes . .
C13 C14 1.382(3) yes . .
C14 C15 1.395(3) yes . .
C15 C16 1.390(3) yes . .
C16 C17 1.376(3) yes . .
C18 C19 1.435(3) yes . .
C18 C20 1.436(3) yes . .
C23 C24 1.390(3) yes . .
C23 C28 1.398(3) yes . .
C24 C25 1.390(4) yes . .
C25 C26 1.383(3) yes . .
C26 C27 1.387(3) yes . .
C26 C43 1.506(4) yes . .
C27 C28 1.384(4) yes . .
C29 C30 1.391(3) yes . .
C29 C34 1.391(3) yes . .
C30 C31 1.383(3) yes . .
C31 C32 1.393(3) yes . .
C32 C33 1.388(3) yes . .
C32 C44 1.498(4) yes . .
C33 C34 1.382(3) yes . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C16 H16 0.950 no . .
C17 H17 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C34 H34 0.950 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42A 0.980 no . .
C42 H42B 0.980 no . .
C42 H42C 0.980 no . .
C43 H43A 0.980 no . .
C43 H43B 0.980 no . .
C43 H43C 0.980 no . .
C44 H44A 0.980 no . .
C44 H44B 0.980 no . .
C44 H44C 0.980 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
C15 O39 C42 117.25(16) yes . . .
C9 O40 C41 117.7(2) yes . . .
C2 C1 C4 86.86(12) yes . . .
C2 C1 C21 114.21(17) yes . . .
C2 C1 C22 115.16(14) yes . . .
C4 C1 C21 120.88(16) yes . . .
C4 C1 C22 110.78(17) yes . . .
C21 C1 C22 108.02(15) yes . . .
C1 C2 C3 85.62(12) yes . . .
C1 C2 C23 114.65(12) yes . . .
C1 C2 C29 110.17(16) yes . . .
C3 C2 C23 110.71(17) yes . . .
C3 C2 C29 115.74(14) yes . . .
C23 C2 C29 116.23(15) yes . . .
C2 C3 C4 95.14(13) yes . . .
C2 C3 C18 125.91(17) yes . . .
C4 C3 C18 138.42(18) yes . . .
C1 C4 C3 92.20(14) yes . . .
C1 C4 C5 129.79(16) yes . . .
C3 C4 C5 135.74(15) yes . . .
C4 C5 C6 121.68(15) yes . . .
C4 C5 C12 119.60(14) yes . . .
C6 C5 C12 118.39(17) yes . . .
C5 C6 C7 123.0(2) yes . . .
C5 C6 C11 119.83(15) yes . . .
C7 C6 C11 117.11(16) yes . . .
C6 C7 C8 122.4(2) yes . . .
C7 C8 C9 119.24(17) yes . . .
O40 C9 C8 125.08(16) yes . . .
O40 C9 C10 115.6(3) yes . . .
C8 C9 C10 119.34(18) yes . . .
C9 C10 C11 120.3(3) yes . . .
C6 C11 C10 121.45(17) yes . . .
C5 C12 C13 120.60(17) yes . . .
C5 C12 C17 121.17(14) yes . . .
C13 C12 C17 118.23(16) yes . . .
C12 C13 C14 121.74(18) yes . . .
C13 C14 C15 119.03(15) yes . . .
O39 C15 C14 123.51(14) yes . . .
O39 C15 C16 116.36(17) yes . . .
C14 C15 C16 120.13(16) yes . . .
C15 C16 C17 120.37(18) yes . . .
C12 C17 C16 120.42(14) yes . . .
C3 C18 C19 119.37(18) yes . . .
C3 C18 C20 125.24(17) yes . . .
C19 C18 C20 115.33(16) yes . . .
N38 C19 C18 179.0(2) yes . . .
N37 C20 C18 174.9(3) yes . . .
N35 C21 C1 177.9(3) yes . . .
N36 C22 C1 176.3(3) yes . . .
C2 C23 C24 123.13(17) yes . . .
C2 C23 C28 119.43(17) yes . . .
C24 C23 C28 117.3(2) yes . . .
C23 C24 C25 120.83(18) yes . . .
C24 C25 C26 121.87(19) yes . . .
C25 C26 C27 117.3(3) yes . . .
C25 C26 C43 121.7(2) yes . . .
C27 C26 C43 121.0(2) yes . . .
C26 C27 C28 121.5(2) yes . . .
C23 C28 C27 121.19(19) yes . . .
C2 C29 C30 120.00(15) yes . . .
C2 C29 C34 121.48(16) yes . . .
C30 C29 C34 118.45(18) yes . . .
C29 C30 C31 120.40(17) yes . . .
C30 C31 C32 121.33(19) yes . . .
C31 C32 C33 117.82(19) yes . . .
C31 C32 C44 120.78(19) yes . . .
C33 C32 C44 121.40(18) yes . . .
C32 C33 C34 121.17(17) yes . . .
C29 C34 C33 120.77(18) yes . . .
C6 C7 H7 118.800 no . . .
C8 C7 H7 118.799 no . . .
C7 C8 H8 120.383 no . . .
C9 C8 H8 120.381 no . . .
C9 C10 H10 119.853 no . . .
C11 C10 H10 119.853 no . . .
C6 C11 H11 119.274 no . . .
C10 C11 H11 119.279 no . . .
C12 C13 H13 119.128 no . . .
C14 C13 H13 119.129 no . . .
C13 C14 H14 120.483 no . . .
C15 C14 H14 120.492 no . . .
C15 C16 H16 119.811 no . . .
C17 C16 H16 119.815 no . . .
C12 C17 H17 119.793 no . . .
C16 C17 H17 119.790 no . . .
C23 C24 H24 119.590 no . . .
C25 C24 H24 119.582 no . . .
C24 C25 H25 119.070 no . . .
C26 C25 H25 119.064 no . . .
C26 C27 H27 119.237 no . . .
C28 C27 H27 119.258 no . . .
C23 C28 H28 119.408 no . . .
C27 C28 H28 119.399 no . . .
C29 C30 H30 119.798 no . . .
C31 C30 H30 119.800 no . . .
C30 C31 H31 119.330 no . . .
C32 C31 H31 119.341 no . . .
C32 C33 H33 119.413 no . . .
C34 C33 H33 119.419 no . . .
C29 C34 H34 119.615 no . . .
C33 C34 H34 119.612 no . . .
O40 C41 H41A 109.473 no . . .
O40 C41 H41B 109.471 no . . .
O40 C41 H41C 109.478 no . . .
H41A C41 H41B 109.469 no . . .
H41A C41 H41C 109.473 no . . .
H41B C41 H41C 109.463 no . . .
O39 C42 H42A 109.474 no . . .
O39 C42 H42B 109.471 no . . .
O39 C42 H42C 109.466 no . . .
H42A C42 H42B 109.471 no . . .
H42A C42 H42C 109.476 no . . .
H42B C42 H42C 109.468 no . . .
C26 C43 H43A 109.474 no . . .
C26 C43 H43B 109.472 no . . .
C26 C43 H43C 109.469 no . . .
H43A C43 H43B 109.474 no . . .
H43A C43 H43C 109.471 no . . .
H43B C43 H43C 109.468 no . . .
C32 C44 H44A 109.471 no . . .
C32 C44 H44B 109.472 no . . .
C32 C44 H44C 109.473 no . . .
H44A C44 H44B 109.478 no . . .
H44A C44 H44C 109.464 no . . .
H44B C44 H44C 109.470 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
C42 O39 C15 C14 -14.1(4) no . . . .
C42 O39 C15 C16 166.76(19) no . . . .
C41 O40 C9 C8 2.3(3) no . . . .
C41 O40 C9 C10 -177.50(17) no . . . .
C2 C1 C4 C3 -3.24(13) no . . . .
C2 C1 C4 C5 161.49(17) no . . . .
C4 C1 C2 C3 3.04(12) no . . . .
C4 C1 C2 C23 113.84(15) no . . . .
C4 C1 C2 C29 -112.80(14) no . . . .
C21 C1 C2 C3 -119.57(16) no . . . .
C21 C1 C2 C23 -8.8(3) no . . . .
C21 C1 C2 C29 124.59(16) no . . . .
C22 C1 C2 C3 114.56(16) no . . . .
C22 C1 C2 C23 -134.64(16) no . . . .
C22 C1 C2 C29 -1.3(2) no . . . .
C21 C1 C4 C3 113.24(18) no . . . .
C21 C1 C4 C5 -82.0(3) no . . . .
C22 C1 C4 C3 -118.99(13) no . . . .
C22 C1 C4 C5 45.7(2) no . . . .
C1 C2 C3 C4 -3.29(13) no . . . .
C1 C2 C3 C18 169.63(17) no . . . .
C1 C2 C23 C24 134.10(14) no . . . .
C1 C2 C23 C28 -51.0(2) no . . . .
C1 C2 C29 C30 -76.4(2) no . . . .
C1 C2 C29 C34 100.53(17) no . . . .
C3 C2 C23 C24 -131.11(14) no . . . .
C3 C2 C23 C28 43.74(16) no . . . .
C23 C2 C3 C4 -118.01(12) no . . . .
C23 C2 C3 C18 54.92(19) no . . . .
C3 C2 C29 C30 -171.34(15) no . . . .
C3 C2 C29 C34 5.6(3) no . . . .
C29 C2 C3 C4 107.01(15) no . . . .
C29 C2 C3 C18 -80.1(3) no . . . .
C23 C2 C29 C30 56.2(2) no . . . .
C23 C2 C29 C34 -126.92(16) no . . . .
C29 C2 C23 C24 3.6(2) no . . . .
C29 C2 C23 C28 178.49(12) no . . . .
C2 C3 C4 C1 3.47(14) no . . . .
C2 C3 C4 C5 -159.7(2) no . . . .
C2 C3 C18 C19 7.4(3) no . . . .
C2 C3 C18 C20 -169.84(16) no . . . .
C4 C3 C18 C19 176.7(2) no . . . .
C4 C3 C18 C20 -0.5(4) no . . . .
C18 C3 C4 C1 -167.9(3) no . . . .
C18 C3 C4 C5 29.0(5) no . . . .
C1 C4 C5 C6 20.4(3) no . . . .
C1 C4 C5 C12 -152.83(16) no . . . .
C3 C4 C5 C6 178.3(2) no . . . .
C3 C4 C5 C12 5.0(4) no . . . .
C4 C5 C6 C7 36.8(3) no . . . .
C4 C5 C6 C11 -139.84(19) no . . . .
C4 C5 C12 C13 45.0(3) no . . . .
C4 C5 C12 C17 -135.81(19) no . . . .
C6 C5 C12 C13 -128.49(19) no . . . .
C6 C5 C12 C17 50.7(3) no . . . .
C12 C5 C6 C7 -149.85(17) no . . . .
C12 C5 C6 C11 33.5(3) no . . . .
C5 C6 C7 C8 -174.10(16) no . . . .
C5 C6 C11 C10 172.75(16) no . . . .
C7 C6 C11 C10 -4.1(3) no . . . .
C11 C6 C7 C8 2.6(3) no . . . .
C6 C7 C8 C9 1.1(3) no . . . .
C7 C8 C9 O40 176.67(17) no . . . .
C7 C8 C9 C10 -3.5(3) no . . . .
O40 C9 C10 C11 -178.06(17) no . . . .
C8 C9 C10 C11 2.1(3) no . . . .
C9 C10 C11 C6 1.8(3) no . . . .
C5 C12 C13 C14 -179.22(18) no . . . .
C5 C12 C17 C16 178.08(19) no . . . .
C13 C12 C17 C16 -2.7(4) no . . . .
C17 C12 C13 C14 1.6(4) no . . . .
C12 C13 C14 C15 1.2(4) no . . . .
C13 C14 C15 O39 178.1(2) no . . . .
C13 C14 C15 C16 -2.8(4) no . . . .
O39 C15 C16 C17 -179.19(18) no . . . .
C14 C15 C16 C17 1.6(4) no . . . .
C15 C16 C17 C12 1.1(4) no . . . .
C2 C23 C24 C25 177.33(13) no . . . .
C2 C23 C28 C27 -177.95(12) no . . . .
C24 C23 C28 C27 -2.8(3) no . . . .
C28 C23 C24 C25 2.4(3) no . . . .
C23 C24 C25 C26 0.3(3) no . . . .
C24 C25 C26 C27 -2.5(3) no . . . .
C24 C25 C26 C43 176.95(14) no . . . .
C25 C26 C27 C28 2.0(3) no . . . .
C43 C26 C27 C28 -177.39(14) no . . . .
C26 C27 C28 C23 0.6(3) no . . . .
C2 C29 C30 C31 179.47(16) no . . . .
C2 C29 C34 C33 -178.40(16) no . . . .
C30 C29 C34 C33 -1.5(3) no . . . .
C34 C29 C30 C31 2.5(3) no . . . .
C29 C30 C31 C32 -1.3(3) no . . . .
C30 C31 C32 C33 -0.9(3) no . . . .
C30 C31 C32 C44 178.86(18) no . . . .
C31 C32 C33 C34 1.9(3) no . . . .
C44 C32 C33 C34 -177.81(19) no . . . .
C32 C33 C34 C29 -0.8(3) 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
N35 C7 3.472(3) no . .
N35 C22 3.356(3) no . .
N35 C23 3.515(2) no . .
N35 C28 3.245(3) no . .
N36 C4 3.460(3) no . .
N36 C21 3.388(4) no . .
N36 C29 3.439(3) no . .
N36 C30 3.531(3) no . .
N37 C3 3.564(3) no . .
N37 C12 3.460(3) no . .
N37 C13 3.374(4) no . .
N37 C14 3.449(4) no . .
N37 C15 3.567(4) no . .
N37 C19 3.412(3) no . .
N38 C3 3.460(3) no . .
N38 C20 3.447(3) no . .
N38 C23 3.5119(19) no . .
N38 C24 3.514(3) no . .
C1 C6 3.168(3) no . .
C1 C7 3.219(3) no . .
C1 C18 3.509(3) no . .
C1 C28 3.139(4) no . .
C1 C30 3.267(3) no . .
C1 C34 3.513(2) no . .
C2 C5 3.546(3) no . .
C2 C19 2.968(3) no . .
C3 C12 3.147(3) no . .
C3 C13 3.185(3) no . .
C3 C21 3.272(2) no . .
C3 C22 3.234(3) no . .
C3 C28 2.941(3) no . .
C3 C34 2.920(3) no . .
C4 C7 3.039(2) no . .
C4 C13 3.005(3) no . .
C4 C20 3.272(3) no . .
C4 C23 3.305(3) no . .
C4 C28 3.492(4) no . .
C4 C29 3.238(3) no . .
C5 C18 3.472(3) no . .
C5 C21 3.536(3) no . .
C5 C22 3.119(3) no . .
C6 C9 2.809(3) no . .
C6 C17 3.093(3) no . .
C6 C22 3.254(3) no . .
C7 C10 2.756(4) no . .
C7 C21 3.098(3) no . .
C7 C22 3.413(3) no . .
C8 C11 2.777(3) no . .
C8 C41 2.824(3) no . .
C11 C12 2.957(3) no . .
C11 C17 3.269(3) no . .
C12 C15 2.792(3) no . .
C12 C18 3.502(3) no . .
C12 C20 3.179(3) no . .
C13 C16 2.764(3) no . .
C13 C18 3.278(3) no . .
C13 C20 3.021(4) no . .
C14 C17 2.787(3) no . .
C14 C20 3.472(4) no . .
C14 C42 2.797(3) no . .
C18 C23 3.117(3) no . .
C18 C28 3.373(3) no . .
C18 C29 3.393(3) no . .
C18 C34 3.386(3) no . .
C19 C23 3.077(3) no . .
C19 C24 3.530(3) no . .
C19 C28 3.548(3) no . .
C19 C29 3.441(3) no . .
C19 C34 3.391(4) no . .
C21 C23 2.892(3) no . .
C21 C28 2.910(3) no . .
C22 C29 2.794(3) no . .
C22 C30 3.130(3) no . .
C22 C34 3.509(2) no . .
C23 C26 2.833(4) no . .
C23 C30 3.137(3) no . .
C24 C27 2.753(3) no . .
C24 C29 2.969(4) no . .
C24 C30 3.086(4) no . .
C25 C28 2.744(3) no . .
C29 C32 2.812(3) no . .
C30 C33 2.761(3) no . .
C31 C34 2.754(3) no . .
O39 N37 3.333(3) no . 2_666
O39 C10 3.585(4) no . 2_766
O40 C42 3.339(4) no . 2_766
N35 C17 3.570(2) no . 2_776
N35 C30 3.538(3) no . 2_775
N35 C31 3.497(3) no . 2_775
N35 C42 3.437(3) no . 1_665
N36 C25 3.466(3) no . 2_775
N36 C41 3.503(3) no . 2_876
N36 C43 3.395(3) no . 2_775
N36 C44 3.577(4) no . 2_765
N37 O39 3.333(3) no . 2_666
N37 C16 3.537(3) no . 2_666
N37 C33 3.487(3) no . 2_665
N37 C41 3.514(4) no . 2_776
N38 C13 3.506(2) no . 2_665
N38 C14 3.435(3) no . 2_665
N38 C18 3.467(3) no . 2_665
N38 C19 3.419(3) no . 2_665
N38 C34 3.378(3) no . 2_665
N38 C43 3.374(4) no . 2_675
C7 C7 3.550(4) no . 2_776
C10 O39 3.585(4) no . 2_766
C11 C44 3.416(3) no . 2_765
C13 N38 3.506(2) no . 2_665
C14 N38 3.435(3) no . 2_665
C16 N37 3.537(3) no . 2_666
C17 N35 3.570(2) no . 2_776
C18 N38 3.467(3) no . 2_665
C19 N38 3.419(3) no . 2_665
C19 C19 3.429(3) no . 2_665
C20 C41 3.563(4) no . 2_776
C22 C25 3.552(3) no . 2_775
C25 N36 3.466(3) no . 2_775
C25 C22 3.552(3) no . 2_775
C26 C43 3.594(3) no . 2_675
C27 C31 3.593(3) no . 2_775
C30 N35 3.538(3) no . 2_775
C31 N35 3.497(3) no . 2_775
C31 C27 3.593(3) no . 2_775
C33 N37 3.487(3) no . 2_665
C34 N38 3.378(3) no . 2_665
C41 N36 3.503(3) no . 2_876
C41 N37 3.514(4) no . 2_776
C41 C20 3.563(4) no . 2_776
C42 O40 3.339(4) no . 2_766
C42 N35 3.437(3) no . 1_445
C43 N36 3.395(3) no . 2_775
C43 N38 3.374(4) no . 2_675
C43 C26 3.594(3) no . 2_675
C44 N36 3.577(4) no . 2_765
C44 C11 3.416(3) no . 2_765
O39 H14 2.6502 no . .
O39 H16 2.5005 no . .
O40 H8 2.6722 no . .
O40 H10 2.4934 no . .
N35 H7 2.7123 no . .
N35 H28 3.0033 no . .
N38 H24 3.5631 no . .
N38 H34 3.5017 no . .
C1 H7 2.8710 no . .
C1 H28 2.8792 no . .
C1 H30 3.2130 no . .
C2 H24 2.7349 no . .
C2 H28 2.6658 no . .
C2 H30 2.6667 no . .
C2 H34 2.6931 no . .
C3 H13 2.7868 no . .
C3 H28 2.6809 no . .
C3 H34 2.5383 no . .
C4 H7 2.8338 no . .
C4 H13 2.7913 no . .
C4 H28 2.9541 no . .
C4 H34 3.3667 no . .
C5 H7 2.6857 no . .
C5 H11 2.6373 no . .
C5 H13 2.6432 no . .
C5 H17 2.6801 no . .
C6 H8 3.2864 no . .
C6 H10 3.2723 no . .
C6 H17 2.8958 no . .
C7 H11 3.2495 no . .
C8 H10 3.2721 no . .
C8 H41A 2.8246 no . .
C8 H41B 2.6921 no . .
C9 H7 3.2464 no . .
C9 H11 3.2587 no . .
C9 H41A 2.6456 no . .
C9 H41B 2.5907 no . .
C9 H41C 3.1899 no . .
C10 H8 3.2759 no . .
C11 H7 3.2478 no . .
C11 H17 3.1085 no . .
C12 H11 2.6369 no . .
C12 H14 3.2792 no . .
C12 H16 3.2731 no . .
C13 H11 3.3839 no . .
C13 H17 3.2639 no . .
C13 H34 3.4118 no . .
C14 H16 3.2701 no . .
C14 H42A 2.7125 no . .
C14 H42B 2.7426 no . .
C15 H13 3.2494 no . .
C15 H17 3.2562 no . .
C15 H42A 2.6389 no . .
C15 H42B 2.5676 no . .
C15 H42C 3.1820 no . .
C16 H14 3.2734 no . .
C17 H11 2.8996 no . .
C17 H13 3.2624 no . .
C18 H13 3.0133 no . .
C18 H28 3.1896 no . .
C18 H34 2.7710 no . .
C19 H34 2.9347 no . .
C20 H13 3.1597 no . .
C21 H7 2.4523 no . .
C21 H28 2.6302 no . .
C22 H7 3.4150 no . .
C22 H30 3.1769 no . .
C23 H25 3.2669 no . .
C23 H27 3.2737 no . .
C23 H30 2.9478 no . .
C24 H28 3.2424 no . .
C24 H30 2.8349 no . .
C25 H27 3.2259 no . .
C25 H43A 2.6129 no . .
C25 H43B 2.9927 no . .
C25 H43C 3.2528 no . .
C26 H24 3.2721 no . .
C26 H28 3.2665 no . .
C27 H25 3.2253 no . .
C27 H43A 3.2779 no . .
C27 H43B 2.9259 no . .
C27 H43C 2.6372 no . .
C28 H24 3.2448 no . .
C29 H24 2.6095 no . .
C29 H31 3.2600 no . .
C29 H33 3.2621 no . .
C30 H24 2.4995 no . .
C30 H34 3.2500 no . .
C31 H24 3.4083 no . .
C31 H33 3.2427 no . .
C31 H44A 3.1198 no . .
C31 H44B 3.1498 no . .
C31 H44C 2.5524 no . .
C32 H30 3.2727 no . .
C32 H34 3.2648 no . .
C33 H31 3.2417 no . .
C33 H44A 2.7818 no . .
C33 H44B 2.7516 no . .
C33 H44C 3.3071 no . .
C34 H13 3.2901 no . .
C34 H30 3.2506 no . .
C41 H8 2.5400 no . .
C42 H14 2.5181 no . .
C43 H25 2.6748 no . .
C43 H27 2.6674 no . .
C44 H31 2.6647 no . .
C44 H33 2.6737 no . .
H7 H8 2.3166 no . .
H8 H41A 2.4026 no . .
H8 H41B 2.2514 no . .
H8 H41C 3.5090 no . .
H10 H11 2.3079 no . .
H11 H17 2.9530 no . .
H13 H14 2.3262 no . .
H13 H34 2.5222 no . .
H14 H42A 2.2084 no . .
H14 H42B 2.4052 no . .
H14 H42C 3.4853 no . .
H16 H17 2.3201 no . .
H24 H25 2.3208 no . .
H24 H30 2.3886 no . .
H25 H43A 2.4278 no . .
H25 H43B 3.1048 no . .
H25 H43C 3.5044 no . .
H27 H28 2.3144 no . .
H27 H43A 3.5442 no . .
H27 H43B 2.9936 no . .
H27 H43C 2.4763 no . .
H30 H31 2.3208 no . .
H31 H44A 3.3059 no . .
H31 H44B 3.3457 no . .
H31 H44C 2.3380 no . .
H33 H34 2.3177 no . .
H33 H44A 2.7556 no . .
H33 H44B 2.6847 no . .
O39 H10 2.7559 no . 2_766
O39 H16 3.4842 no . 2_666
O39 H41B 3.2524 no . 1_445
O40 H27 3.0296 no . 2_776
O40 H28 3.3977 no . 2_776
O40 H41B 3.0070 no . 2_876
O40 H42A 2.7426 no . 2_766
O40 H42C 3.2035 no . 2_766
N35 H17 2.6336 no . 2_776
N35 H24 3.0259 no . 2_775
N35 H30 3.2049 no . 2_775
N35 H31 3.1096 no . 2_775
N35 H42B 3.0523 no . 1_665
N35 H42C 2.9115 no . 1_665
N36 H25 2.9230 no . 2_775
N36 H33 3.0146 no . 2_765
N36 H41C 2.5378 no . 2_876
N36 H43A 3.1216 no . 2_775
N36 H43B 2.9810 no . 2_775
N36 H44B 2.8103 no . 2_765
N37 H8 3.5143 no . 2_776
N37 H16 2.6883 no . 2_666
N37 H33 3.3452 no . 2_665
N37 H41A 2.9630 no . 2_776
N37 H41B 3.2458 no . 2_776
N37 H44A 3.3802 no . 2_665
N38 H13 3.0080 no . 2_665
N38 H14 2.8923 no . 2_665
N38 H33 3.4230 no . 2_665
N38 H34 2.5642 no . 2_665
N38 H43A 3.3687 no . 2_675
N38 H43B 3.2769 no . 2_675
N38 H43C 2.9276 no . 2_675
C5 H7 3.5521 no . 2_776
C5 H44B 3.4074 no . 2_765
C6 H7 3.3766 no . 2_776
C6 H44B 3.5151 no . 2_765
C7 H7 2.9023 no . 2_776
C7 H28 3.5524 no . 2_776
C7 H42C 3.5787 no . 1_665
C8 H28 2.9741 no . 2_776
C8 H42C 3.1862 no . 1_665
C9 H27 3.0966 no . 2_776
C9 H28 3.0131 no . 2_776
C9 H41B 3.1644 no . 2_876
C9 H41C 3.5428 no . 2_876
C9 H42A 3.5621 no . 2_766
C10 H27 3.0597 no . 2_776
C10 H28 3.5704 no . 2_776
C10 H41B 3.3301 no . 2_876
C10 H42A 3.4067 no . 2_766
C10 H44A 3.3707 no . 2_765
C11 H44A 3.0899 no . 2_765
C11 H44B 3.1749 no . 2_765
C11 H44C 3.4226 no . 2_765
C13 H44B 3.3795 no . 2_765
C13 H44C 3.4531 no . 2_765
C14 H10 3.2339 no . 2_766
C15 H10 2.9130 no . 2_766
C15 H16 3.5853 no . 2_666
C16 H44A 3.2361 no . 1_556
C18 H41A 3.0730 no . 2_776
C19 H33 3.4589 no . 2_665
C19 H34 2.9961 no . 2_665
C19 H41A 3.4917 no . 2_776
C19 H43C 3.5963 no . 2_675
C20 H8 3.4398 no . 2_776
C20 H33 3.4669 no . 2_665
C20 H41A 2.7628 no . 2_776
C20 H41B 3.5601 no . 2_776
C21 H24 3.4198 no . 2_775
C21 H25 3.5204 no . 2_775
C21 H30 3.5247 no . 2_775
C21 H42C 3.3438 no . 1_665
C22 H25 3.0709 no . 2_775
C22 H41C 3.3692 no . 2_876
C22 H44B 3.2258 no . 2_765
C23 H30 3.2074 no . 2_775
C24 H30 3.0181 no . 2_775
C24 H42B 3.2101 no . 2_665
C25 H30 3.0184 no . 2_775
C25 H42A 3.2588 no . 2_665
C25 H42B 3.3297 no . 2_665
C25 H43C 3.1190 no . 2_675
C26 H30 3.2083 no . 2_775
C26 H31 3.2262 no . 2_775
C26 H43A 3.3106 no . 2_675
C26 H43C 3.1916 no . 2_675
C27 H30 3.3940 no . 2_775
C27 H31 2.8872 no . 2_775
C27 H43A 3.2533 no . 2_675
C28 H30 3.3998 no . 2_775
C28 H31 3.3703 no . 2_775
C28 H41A 3.4031 no . 2_776
C31 H43B 3.2855 no . 2_775
C41 H43A 3.4560 no . 1_656
C42 H8 3.5875 no . 1_445
C42 H10 3.1720 no . 2_766
C42 H24 3.3756 no . 2_665
C42 H25 2.9362 no . 2_665
C43 H14 3.5263 no . 1_565
C44 H11 2.9396 no . 2_765
C44 H16 3.4756 no . 1_554
H7 C5 3.5521 no . 2_776
H7 C6 3.3766 no . 2_776
H7 C7 2.9023 no . 2_776
H7 H7 2.4590 no . 2_776
H7 H17 3.4912 no . 2_776
H7 H42C 3.4480 no . 1_665
H8 N37 3.5143 no . 2_776
H8 C20 3.4398 no . 2_776
H8 C42 3.5875 no . 1_665
H8 H28 3.1024 no . 2_776
H8 H42C 2.7545 no . 1_665
H10 O39 2.7559 no . 2_766
H10 C14 3.2339 no . 2_766
H10 C15 2.9130 no . 2_766
H10 C42 3.1720 no . 2_766
H10 H14 3.2562 no . 2_766
H10 H27 2.9273 no . 2_776
H10 H41B 3.3218 no . 2_876
H10 H42A 2.6870 no . 2_766
H10 H44A 3.2474 no . 2_765
H11 C44 2.9396 no . 2_765
H11 H44A 2.7555 no . 2_765
H11 H44B 2.8453 no . 2_765
H11 H44C 3.5346 no . 1_556
H11 H44C 2.7152 no . 2_765
H13 N38 3.0080 no . 2_665
H13 H44B 2.9728 no . 2_765
H13 H44C 3.3592 no . 2_765
H14 N38 2.8923 no . 2_665
H14 C43 3.5263 no . 1_545
H14 H10 3.2562 no . 2_766
H14 H27 3.4904 no . 1_545
H14 H43B 3.4881 no . 1_545
H14 H43C 2.7251 no . 1_545
H16 O39 3.4842 no . 2_666
H16 N37 2.6883 no . 2_666
H16 C15 3.5853 no . 2_666
H16 C44 3.4756 no . 1_556
H16 H42B 3.3820 no . 2_666
H16 H44A 2.8207 no . 1_556
H16 H44C 3.5542 no . 1_556
H17 N35 2.6336 no . 2_776
H17 H7 3.4912 no . 2_776
H17 H31 3.5395 no . 1_556
H17 H42B 3.5431 no . 2_666
H17 H42C 3.4992 no . 2_666
H24 N35 3.0259 no . 2_775
H24 C21 3.4198 no . 2_775
H24 C42 3.3756 no . 2_665
H24 H30 3.4451 no . 2_775
H24 H42A 3.4976 no . 2_665
H24 H42B 2.5953 no . 2_665
H24 H42C 3.5995 no . 2_665
H25 N36 2.9230 no . 2_775
H25 C21 3.5204 no . 2_775
H25 C22 3.0709 no . 2_775
H25 C42 2.9362 no . 2_665
H25 H30 3.4481 no . 2_775
H25 H41C 3.4708 no . 1_454
H25 H42A 2.5488 no . 2_665
H25 H42B 2.8279 no . 2_665
H25 H42C 2.9428 no . 2_665
H25 H43C 3.2597 no . 2_675
H27 O40 3.0296 no . 2_776
H27 C9 3.0966 no . 2_776
H27 C10 3.0597 no . 2_776
H27 H10 2.9273 no . 2_776
H27 H14 3.4904 no . 1_565
H27 H31 2.8906 no . 2_775
H27 H41A 3.6000 no . 2_776
H27 H42A 3.2359 no . 1_565
H27 H43A 3.4044 no . 2_675
H28 O40 3.3977 no . 2_776
H28 C7 3.5524 no . 2_776
H28 C8 2.9741 no . 2_776
H28 C9 3.0131 no . 2_776
H28 C10 3.5704 no . 2_776
H28 H8 3.1024 no . 2_776
H28 H41A 2.9986 no . 2_776
H30 N35 3.2049 no . 2_775
H30 C21 3.5247 no . 2_775
H30 C23 3.2074 no . 2_775
H30 C24 3.0181 no . 2_775
H30 C25 3.0184 no . 2_775
H30 C26 3.2083 no . 2_775
H30 C27 3.3940 no . 2_775
H30 C28 3.3998 no . 2_775
H30 H24 3.4451 no . 2_775
H30 H25 3.4481 no . 2_775
H30 H30 3.3920 no . 2_775
H31 N35 3.1096 no . 2_775
H31 C26 3.2262 no . 2_775
H31 C27 2.8872 no . 2_775
H31 C28 3.3703 no . 2_775
H31 H17 3.5395 no . 1_554
H31 H27 2.8906 no . 2_775
H31 H43B 3.1493 no . 2_775
H33 N36 3.0146 no . 2_765
H33 N37 3.3452 no . 2_665
H33 N38 3.4230 no . 2_665
H33 C19 3.4589 no . 2_665
H33 C20 3.4669 no . 2_665
H33 H41C 3.4819 no . 1_444
H33 H43B 3.1589 no . 1_545
H34 N38 2.5642 no . 2_665
H34 C19 2.9961 no . 2_665
H41A N37 2.9630 no . 2_776
H41A C18 3.0730 no . 2_776
H41A C19 3.4917 no . 2_776
H41A C20 2.7628 no . 2_776
H41A C28 3.4031 no . 2_776
H41A H27 3.6000 no . 2_776
H41A H28 2.9986 no . 2_776
H41A H43A 3.1371 no . 1_656
H41B O39 3.2524 no . 1_665
H41B O40 3.0070 no . 2_876
H41B N37 3.2458 no . 2_776
H41B C9 3.1644 no . 2_876
H41B C10 3.3301 no . 2_876
H41B C20 3.5601 no . 2_776
H41B H10 3.3218 no . 2_876
H41B H41B 3.5131 no . 2_876
H41B H42C 3.2099 no . 1_665
H41C N36 2.5378 no . 2_876
H41C C9 3.5428 no . 2_876
H41C C22 3.3692 no . 2_876
H41C H25 3.4708 no . 1_656
H41C H33 3.4819 no . 1_666
H41C H42A 3.5952 no . 2_766
H41C H42C 3.5507 no . 2_766
H41C H43A 3.0769 no . 1_656
H41C H44A 3.5635 no . 1_666
H42A O40 2.7426 no . 2_766
H42A C9 3.5621 no . 2_766
H42A C10 3.4067 no . 2_766
H42A C25 3.2588 no . 2_665
H42A H10 2.6870 no . 2_766
H42A H24 3.4976 no . 2_665
H42A H25 2.5488 no . 2_665
H42A H27 3.2359 no . 1_545
H42A H41C 3.5952 no . 2_766
H42A H43C 3.3154 no . 1_545
H42B N35 3.0523 no . 1_445
H42B C24 3.2101 no . 2_665
H42B C25 3.3297 no . 2_665
H42B H16 3.3820 no . 2_666
H42B H17 3.5431 no . 2_666
H42B H24 2.5953 no . 2_665
H42B H25 2.8279 no . 2_665
H42C O40 3.2035 no . 2_766
H42C N35 2.9115 no . 1_445
H42C C7 3.5787 no . 1_445
H42C C8 3.1862 no . 1_445
H42C C21 3.3438 no . 1_445
H42C H7 3.4480 no . 1_445
H42C H8 2.7545 no . 1_445
H42C H17 3.4992 no . 2_666
H42C H24 3.5995 no . 2_665
H42C H25 2.9428 no . 2_665
H42C H41B 3.2099 no . 1_445
H42C H41C 3.5507 no . 2_766
H43A N36 3.1216 no . 2_775
H43A N38 3.3687 no . 2_675
H43A C26 3.3106 no . 2_675
H43A C27 3.2533 no . 2_675
H43A C41 3.4560 no . 1_454
H43A H27 3.4044 no . 2_675
H43A H41A 3.1371 no . 1_454
H43A H41C 3.0769 no . 1_454
H43A H43C 3.4433 no . 2_675
H43B N36 2.9810 no . 2_775
H43B N38 3.2769 no . 2_675
H43B C31 3.2855 no . 2_775
H43B H14 3.4881 no . 1_565
H43B H31 3.1493 no . 2_775
H43B H33 3.1589 no . 1_565
H43C N38 2.9276 no . 2_675
H43C C19 3.5963 no . 2_675
H43C C25 3.1190 no . 2_675
H43C C26 3.1916 no . 2_675
H43C H14 2.7251 no . 1_565
H43C H25 3.2597 no . 2_675
H43C H42A 3.3154 no . 1_565
H43C H43A 3.4433 no . 2_675
H44A N37 3.3802 no . 2_665
H44A C10 3.3707 no . 2_765
H44A C11 3.0899 no . 2_765
H44A C16 3.2361 no . 1_554
H44A H10 3.2474 no . 2_765
H44A H11 2.7555 no . 2_765
H44A H16 2.8207 no . 1_554
H44A H41C 3.5635 no . 1_444
H44B N36 2.8103 no . 2_765
H44B C5 3.4074 no . 2_765
H44B C6 3.5151 no . 2_765
H44B C11 3.1749 no . 2_765
H44B C13 3.3795 no . 2_765
H44B C22 3.2258 no . 2_765
H44B H11 2.8453 no . 2_765
H44B H13 2.9728 no . 2_765
H44C C11 3.4226 no . 2_765
H44C C13 3.4531 no . 2_765
H44C H11 3.5346 no . 1_554
H44C H11 2.7152 no . 2_765
H44C H13 3.3592 no . 2_765
H44C H16 3.5542 no . 1_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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 937945'
data_global
_audit_creation_date             2013-04-15
_audit_creation_method           'by CrystalStructure 4.1'
_audit_update_record             ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter             
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote     
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis           
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract           
;
    ENTER ABSTRACT
;
_publ_section_comment            
;
    ENTER TEXT
;
_publ_section_references         
;
    ENTER OTHER REFERENCES

    Rigaku (2013). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G.M. (2008).
    Acta Cryst. A64, 112-122.
    SHELX97

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions    
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep         
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement   
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_ueta130214

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

_chemical_formula_sum            'C38 H26 Cl2 N4 O3'
_chemical_formula_moiety         'C38 H26 Cl2 N4 O3'
_chemical_formula_weight         657.55
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.0039(3)
_cell_length_b                   14.3980(3)
_cell_length_c                   18.6793(4)
_cell_angle_alpha                99.561(7)
_cell_angle_beta                 91.793(7)
_cell_angle_gamma                103.561(7)
_cell_volume                     3343.58(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30303
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      68.25
_cell_measurement_temperature    117
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1360.00
_exptl_absorpt_coefficient_mu    2.096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_T_max  0.811

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

_diffrn_ambient_temperature      117
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            39279
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             12006
_reflns_number_gt                6977
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.1922
_refine_ls_number_restraints     799
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         12006
_refine_ls_number_parameters     815
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0638P)²+5.1989P] 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         0.61
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.3639 0.7018
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.26681(11) 0.72185(10) 0.89078(6) 0.0503(4) Uani 1 2 d . . .
Cl2 Cl 0.59781(11) 0.24514(12) 0.57781(8) 0.0630(4) Uani 1 2 d . . .
Cl3 Cl 0.34543(10) 0.46451(10) 0.39213(6) 0.0448(3) Uani 1 2 d . . .
Cl4 Cl 0.15856(10) 0.21385(10) -0.16212(7) 0.0494(4) Uani 1 2 d . . .
O1 O -0.0028(3) 0.2417(2) 0.20246(16) 0.0414(8) Uani 1 2 d . . .
O2 O -0.2986(3) -0.0367(3) 0.5987(2) 0.0571(10) Uani 1 2 d . . .
O3 O 0.0938(3) 1.0362(2) 0.21613(19) 0.0500(9) Uani 1 2 d . . .
O4 O 0.7794(3) 0.9680(3) 0.0440(2) 0.0534(10) Uani 1 2 d . . .
O5 O 0.5155(3) 0.1301(3) 0.31333(19) 0.083(3) Uiso 0.636(10) 2 d . . .
O6 O 0.6647(3) 0.1117(3) 0.2924(2) 0.129(4) Uiso 0.636(10) 2 d . . .
N1 N -0.0240(3) 0.3376(3) 0.7396(2) 0.0361(10) Uani 1 2 d . . .
N2 N 0.1208(3) 0.1297(3) 0.6322(2) 0.0435(11) Uani 1 2 d . . .
N3 N 0.3398(4) 0.6321(3) 0.5834(2) 0.0502(12) Uani 1 2 d . . .
N4 N 0.0721(3) 0.5185(3) 0.42321(19) 0.0335(9) Uani 1 2 d . . .
N5 N 0.4745(3) 0.5817(3) -0.0487(2) 0.0364(10) Uani 1 2 d . . .
N6 N 0.5586(3) 0.6786(3) 0.1714(2) 0.0431(11) Uani 1 2 d . . .
N7 N 0.0519(3) 0.7588(3) 0.0367(2) 0.0445(11) Uani 1 2 d . . .
N8 N -0.0037(3) 0.4634(3) 0.0905(2) 0.0397(10) Uani 1 2 d . . .
C1 C 0.2246(3) 0.4760(3) 0.6990(2) 0.0268(9) Uani 1 2 d . . .
C2 C 0.3175(4) 0.5043(4) 0.7440(2) 0.0315(10) Uani 1 2 d . . .
C3 C 0.3322(4) 0.5796(4) 0.8020(2) 0.0342(11) Uani 1 2 d . . .
C4 C 0.2517(4) 0.6272(3) 0.8168(2) 0.0314(10) Uani 1 2 d . . .
C5 C 0.1584(4) 0.6002(3) 0.7737(2) 0.0323(10) Uani 1 2 d . . .
C6 C 0.1468(3) 0.5267(3) 0.7147(2) 0.0277(10) Uani 1 2 d . . .
C7 C 0.3026(3) 0.3518(3) 0.6186(2) 0.0282(10) Uani 1 2 d . . .
C8 C 0.3402(4) 0.3024(4) 0.6672(2) 0.0353(11) Uani 1 2 d . . .
C9 C 0.4303(4) 0.2691(4) 0.6542(3) 0.0407(12) Uani 1 2 d . . .
C10 C 0.4834(4) 0.2855(4) 0.5931(3) 0.0415(12) Uani 1 2 d . . .
C11 C 0.4475(4) 0.3333(4) 0.5437(3) 0.0415(12) Uani 1 2 d . . .
C12 C 0.3578(3) 0.3671(4) 0.5566(2) 0.0326(11) Uani 1 2 d . . .
C13 C 0.2062(3) 0.3925(3) 0.6341(2) 0.0238(9) Uani 1 2 d . . .
C14 C 0.0999(3) 0.3054(3) 0.6344(2) 0.0274(9) Uani 1 2 d . . .
C15 C 0.0692(3) 0.3242(3) 0.5581(2) 0.0254(9) Uani 1 2 d . . .
C16 C 0.1524(3) 0.4115(3) 0.5655(2) 0.0249(9) Uani 1 2 d . . .
C17 C 0.0305(3) 0.3252(3) 0.6933(2) 0.0277(10) Uani 1 2 d . . .
C18 C 0.1138(4) 0.2071(4) 0.6338(2) 0.0312(10) Uani 1 2 d . . .
C19 C 0.1768(3) 0.4908(3) 0.5340(2) 0.0262(9) Uani 1 2 d . . .
C20 C 0.2672(4) 0.5703(4) 0.5620(2) 0.0336(11) Uani 1 2 d . . .
C21 C 0.1168(3) 0.5040(3) 0.4725(2) 0.0278(10) Uani 1 2 d . . .
C22 C -0.0011(3) 0.2632(3) 0.5053(2) 0.0279(10) Uani 1 2 d . . .
C23 C 0.0032(4) 0.2657(3) 0.4272(2) 0.0287(10) Uani 1 2 d . . .
C24 C 0.0978(4) 0.2875(3) 0.3947(2) 0.0335(11) Uani 1 2 d . . .
C25 C 0.1003(4) 0.2810(3) 0.3197(2) 0.0347(11) Uani 1 2 d . . .
C26 C 0.0064(4) 0.2534(4) 0.2769(2) 0.0344(11) Uani 1 2 d . . .
C27 C -0.0904(4) 0.2305(4) 0.3083(2) 0.0359(11) Uani 1 2 d . . .
C28 C -0.0916(4) 0.2362(3) 0.3824(2) 0.0312(10) Uani 1 2 d . . .
C29 C 0.0883(4) 0.2667(4) 0.1677(3) 0.0442(13) Uani 1 2 d . . .
C30 C -0.0821(3) 0.1835(3) 0.5266(2) 0.0278(10) Uani 1 2 d . . .
C31 C -0.1478(3) 0.2021(4) 0.5825(2) 0.0311(10) Uani 1 2 d . . .
C32 C -0.2187(4) 0.1291(4) 0.6047(2) 0.0344(11) Uani 1 2 d . . .
C33 C -0.2264(4) 0.0329(4) 0.5718(3) 0.0407(11) Uani 1 2 d . . .
C34 C -0.1641(4) 0.0126(4) 0.5145(3) 0.0409(12) Uani 1 2 d . . .
C35 C -0.0935(4) 0.0883(4) 0.4923(2) 0.0347(11) Uani 1 2 d . . .
C36 C -0.3113(6) -0.1300(5) 0.5658(4) 0.090(2) Uani 1 2 d . . .
C37 C 0.3002(3) 0.5269(3) 0.1662(2) 0.0242(9) Uani 1 2 d . . .
C38 C 0.2365(3) 0.5538(3) 0.2199(2) 0.0278(10) Uani 1 2 d . . .
C39 C 0.2490(4) 0.5346(3) 0.2894(2) 0.0326(11) Uani 1 2 d . . .
C40 C 0.3262(4) 0.4885(3) 0.3046(2) 0.0305(10) Uani 1 2 d . . .
C41 C 0.3905(4) 0.4604(3) 0.2525(2) 0.0316(10) Uani 1 2 d . . .
C42 C 0.3772(3) 0.4803(3) 0.1835(2) 0.0305(10) Uani 1 2 d . . .
C43 C 0.2549(3) 0.4620(3) 0.0284(2) 0.0248(9) Uani 1 2 d . . .
C44 C 0.2506(3) 0.3669(3) 0.0365(2) 0.0296(10) Uani 1 2 d . . .
C45 C 0.2198(4) 0.2909(4) -0.0214(3) 0.0352(11) Uani 1 2 d . . .
C46 C 0.1937(4) 0.3091(4) -0.0889(3) 0.0326(11) Uani 1 2 d . . .
C47 C 0.1950(3) 0.4020(4) -0.0990(2) 0.0312(10) Uani 1 2 d . . .
C48 C 0.2251(3) 0.4774(3) -0.0404(2) 0.0262(10) Uani 1 2 d . . .
C49 C 0.2900(3) 0.5497(3) 0.0898(2) 0.0254(9) Uani 1 2 d . . .
C50 C 0.3968(3) 0.6290(3) 0.0746(2) 0.0251(9) Uani 1 2 d . . .
C51 C 0.3280(3) 0.7034(3) 0.0820(2) 0.0264(9) Uani 1 2 d . . .
C52 C 0.2326(3) 0.6299(3) 0.0851(2) 0.0262(9) Uani 1 2 d . . .
C53 C 0.4387(3) 0.6033(3) 0.0039(2) 0.0274(10) Uani 1 2 d . . .
C54 C 0.4876(4) 0.6557(4) 0.1301(2) 0.0313(10) Uani 1 2 d . . .
C55 C 0.1267(4) 0.6223(3) 0.0757(2) 0.0287(10) Uani 1 2 d . . .
C56 C 0.0838(4) 0.6989(4) 0.0553(2) 0.0321(10) Uani 1 2 d . . .
C57 C 0.0531(4) 0.5335(4) 0.0831(2) 0.0312(10) Uani 1 2 d . . .
C58 C 0.3584(4) 0.8024(4) 0.0953(2) 0.0303(10) Uani 1 2 d . . .
C59 C 0.2884(4) 0.8613(3) 0.1289(2) 0.0304(10) Uani 1 2 d . . .
C60 C 0.2814(4) 0.9455(4) 0.1031(3) 0.0446(13) Uani 1 2 d . . .
C61 C 0.2150(4) 1.0002(4) 0.1321(3) 0.0508(14) Uani 1 2 d . . .
C62 C 0.1555(4) 0.9744(4) 0.1896(3) 0.0407(11) Uani 1 2 d . . .
C63 C 0.1629(4) 0.8927(3) 0.2165(2) 0.0330(11) Uani 1 2 d . . .
C64 C 0.2280(4) 0.8364(3) 0.1857(2) 0.0322(10) Uani 1 2 d . . .
C65 C 0.0321(4) 1.0108(4) 0.2746(3) 0.0511(14) Uani 1 2 d . . .
C66 C 0.4671(4) 0.8520(3) 0.0819(3) 0.0328(10) Uani 1 2 d . . .
C67 C 0.5095(4) 0.8266(4) 0.0164(3) 0.0344(11) Uani 1 2 d . . .
C68 C 0.6133(4) 0.8677(4) 0.0057(3) 0.0374(11) Uani 1 2 d . . .
C69 C 0.6774(4) 0.9353(4) 0.0601(3) 0.0423(12) Uani 1 2 d . . .
C70 C 0.6355(4) 0.9651(4) 0.1247(3) 0.0503(14) Uani 1 2 d . . .
C71 C 0.5315(4) 0.9235(4) 0.1351(3) 0.0467(13) Uani 1 2 d . . .
C72 C 0.8491(4) 1.0387(3) 0.0978(2) 0.0723(18) Uani 1 2 d . . .
C73 C 0.4178(3) 0.2063(3) 0.24222(19) 0.128(5) Uiso 0.636(10) 2 d . . .
C74 C 0.5087(3) 0.1844(3) 0.25653(19) 0.100(4) Uiso 0.636(10) 2 d . . .
C75 C 0.5922(3) 0.1030(3) 0.32820(19) 0.104(4) Uiso 0.636(10) 2 d . . .
C76 C 0.5918(3) 0.0445(3) 0.38840(19) 0.126(5) Uiso 0.636(10) 2 d . . .
H2 H 0.37199 0.47093 0.73459 0.0378 Uiso 1 2 calc R . .
H3 H 0.39678 0.59906 0.83177 0.0410 Uiso 1 2 calc R . .
H5 H 0.10284 0.63182 0.78452 0.0388 Uiso 1 2 calc R . .
H6 H 0.08367 0.50995 0.68349 0.0332 Uiso 1 2 calc R . .
H8 H 0.30384 0.29143 0.70949 0.0423 Uiso 1 2 calc R . .
H9 H 0.45571 0.23486 0.6874 0.0489 Uiso 1 2 calc R . .
H11 H 0.48388 0.343 0.50124 0.0498 Uiso 1 2 calc R . .
H12 H 0.33294 0.40117 0.52305 0.0391 Uiso 1 2 calc R . .
H24 H 0.1626 0.30738 0.42422 0.0402 Uiso 1 2 calc R . .
H25 H 0.16616 0.2954 0.2982 0.0416 Uiso 1 2 calc R . .
H27 H -0.15502 0.21119 0.27856 0.0431 Uiso 1 2 calc R . .
H28 H -0.15742 0.21981 0.40365 0.0374 Uiso 1 2 calc R . .
H29A H 0.1349 0.22436 0.17585 0.0531 Uiso 1 2 calc R . .
H29B H 0.12476 0.3344 0.18692 0.0531 Uiso 1 2 calc R . .
H29C H 0.07036 0.25923 0.11533 0.0531 Uiso 1 2 calc R . .
H31 H -0.14265 0.26729 0.60532 0.0373 Uiso 1 2 calc R . .
H32 H -0.26286 0.14326 0.64253 0.0413 Uiso 1 2 calc R . .
H34 H -0.17023 -0.05251 0.49114 0.0490 Uiso 1 2 calc R . .
H35 H -0.05205 0.07481 0.45264 0.0416 Uiso 1 2 calc R . .
H36A H -0.24385 -0.14862 0.56976 0.1085 Uiso 1 2 calc R . .
H36B H -0.33436 -0.13691 0.51432 0.1085 Uiso 1 2 calc R . .
H36C H -0.36505 -0.17215 0.58942 0.1085 Uiso 1 2 calc R . .
H38 H 0.18353 0.58584 0.20885 0.0334 Uiso 1 2 calc R . .
H39 H 0.20485 0.55291 0.326 0.0392 Uiso 1 2 calc R . .
H41 H 0.44302 0.42791 0.26367 0.0379 Uiso 1 2 calc R . .
H42 H 0.42168 0.46178 0.14721 0.0366 Uiso 1 2 calc R . .
H44 H 0.26914 0.35407 0.08284 0.0355 Uiso 1 2 calc R . .
H45 H 0.21671 0.2263 -0.0148 0.0422 Uiso 1 2 calc R . .
H47 H 0.17553 0.41399 -0.14547 0.0374 Uiso 1 2 calc R . .
H48 H 0.22569 0.54154 -0.04708 0.0314 Uiso 1 2 calc R . .
H60 H 0.32327 0.96489 0.06493 0.0535 Uiso 1 2 calc R . .
H61 H 0.2093 1.05611 0.1129 0.0610 Uiso 1 2 calc R . .
H63 H 0.12334 0.87516 0.2562 0.0396 Uiso 1 2 calc R . .
H64 H 0.23148 0.77928 0.20376 0.0386 Uiso 1 2 calc R . .
H65A H 0.0791 1.00798 0.31589 0.0613 Uiso 1 2 calc R . .
H65B H -0.01719 0.94711 0.2589 0.0613 Uiso 1 2 calc R . .
H65C H -0.00802 1.05959 0.28946 0.0613 Uiso 1 2 calc R . .
H67 H 0.46649 0.78037 -0.02159 0.0412 Uiso 1 2 calc R . .
H68 H 0.64122 0.84943 -0.03941 0.0449 Uiso 1 2 calc R . .
H70 H 0.67795 1.01374 0.16147 0.0603 Uiso 1 2 calc R . .
H71 H 0.50292 0.94393 0.17958 0.0560 Uiso 1 2 calc R . .
H72A H 0.86075 1.00932 0.14018 0.0867 Uiso 1 2 calc R . .
H72B H 0.81735 1.09356 0.11278 0.0867 Uiso 1 2 calc R . .
H72C H 0.9171 1.06158 0.07752 0.0867 Uiso 1 2 calc R . .
O5A O 0.5381(3) 0.1083(3) 0.32608(19) 0.3891 Uiso 0.364(10) 2 d . . .
O6A O 0.6647(3) 0.0449(3) 0.3203(2) 0.3864 Uiso 0.364(10) 2 d . . .
C73A C 0.4928(3) 0.1977(3) 0.23944(19) 0.3527 Uiso 0.364(10) 2 d . . .
C74A C 0.5616(3) 0.1536(3) 0.26390(19) 0.3651 Uiso 0.364(10) 2 d . . .
C75A C 0.5925(3) 0.0629(3) 0.35029(19) 0.3852 Uiso 0.364(10) 2 d . . .
C76A C 0.5606(3) 0.0161(3) 0.41558(19) 0.3702 Uiso 0.364(10) 2 d . . .
H73A H 0.42506 0.24336 0.2024 0.1923 Uiso 0.636(10) 2 calc R . .
H73B H 0.39903 0.24526 0.28573 0.1923 Uiso 0.636(10) 2 calc R . .
H73C H 0.36198 0.14633 0.22795 0.1923 Uiso 0.636(10) 2 calc R . .
H76A H 0.52693 0.04305 0.41398 0.1893 Uiso 0.636(10) 2 calc R . .
H76B H 0.65378 0.07452 0.42276 0.1893 Uiso 0.636(10) 2 calc R . .
H76C H 0.59439 -0.02191 0.36749 0.1893 Uiso 0.636(10) 2 calc R . .
H73D H 0.51935 0.22512 0.197 0.5291 Uiso 0.364(10) 2 calc R . .
H73E H 0.48368 0.24994 0.27776 0.5291 Uiso 0.364(10) 2 calc R . .
H73F H 0.42445 0.15077 0.22543 0.5291 Uiso 0.364(10) 2 calc R . .
H76D H 0.49931 0.03735 0.43536 0.5552 Uiso 0.364(10) 2 calc R . .
H76E H 0.61996 0.03539 0.45291 0.5552 Uiso 0.364(10) 2 calc R . .
H76F H 0.54191 -0.05466 0.40078 0.5552 Uiso 0.364(10) 2 calc R . .
H74A H 0.56406 0.24606 0.26857 0.1197 Uiso 0.636(10) 2 calc R . .
H74B H 0.52712 0.14754 0.21117 0.1197 Uiso 0.636(10) 2 calc R . .
H74C H 0.63051 0.20193 0.27553 0.4381 Uiso 0.364(10) 2 calc R . .
H74D H 0.57152 0.10324 0.2235 0.4381 Uiso 0.364(10) 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_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
Cl1 C4 1.743(4) yes . .
Cl2 C10 1.735(6) yes . .
Cl3 C40 1.749(5) yes . .
Cl4 C46 1.733(4) yes . .
O1 C26 1.371(5) yes . .
O1 C29 1.372(6) yes . .
O2 C33 1.377(6) yes . .
O2 C36 1.351(8) yes . .
O3 C62 1.377(7) yes . .
O3 C65 1.422(7) yes . .
O4 C69 1.361(6) yes . .
O4 C72 1.427(5) yes . .
O5 C74 1.431(6) yes . .
O5 C75 1.195(6) yes . .
O6 C75 1.167(6) yes . .
N1 C17 1.152(6) yes . .
N2 C18 1.134(8) yes . .
N3 C20 1.143(6) yes . .
N4 C21 1.148(6) yes . .
N5 C53 1.130(6) yes . .
N6 C54 1.134(6) yes . .
N7 C56 1.138(8) yes . .
N8 C57 1.134(6) yes . .
C1 C2 1.388(6) yes . .
C1 C6 1.390(7) yes . .
C1 C13 1.528(5) yes . .
C2 C3 1.373(6) yes . .
C3 C4 1.390(8) yes . .
C4 C5 1.373(6) yes . .
C5 C6 1.373(6) yes . .
C7 C8 1.384(7) yes . .
C7 C12 1.402(6) yes . .
C7 C13 1.520(7) yes . .
C8 C9 1.380(8) yes . .
C9 C10 1.378(7) yes . .
C10 C11 1.369(8) yes . .
C11 C12 1.379(7) yes . .
C13 C14 1.635(6) yes . .
C13 C16 1.537(6) yes . .
C14 C15 1.550(6) yes . .
C14 C17 1.479(6) yes . .
C14 C18 1.467(8) yes . .
C15 C16 1.437(6) yes . .
C15 C22 1.363(5) yes . .
C16 C19 1.348(7) yes . .
C19 C20 1.448(6) yes . .
C19 C21 1.431(6) yes . .
C22 C23 1.468(6) yes . .
C22 C30 1.481(6) yes . .
C23 C24 1.382(6) yes . .
C23 C28 1.405(6) yes . .
C24 C25 1.390(6) yes . .
C25 C26 1.376(6) yes . .
C26 C27 1.398(7) yes . .
C27 C28 1.374(6) yes . .
C30 C31 1.401(6) yes . .
C30 C35 1.385(7) yes . .
C31 C32 1.357(7) yes . .
C32 C33 1.398(7) yes . .
C33 C34 1.395(7) yes . .
C34 C35 1.382(7) yes . .
C37 C38 1.383(6) yes . .
C37 C42 1.388(7) yes . .
C37 C49 1.526(6) yes . .
C38 C39 1.385(6) yes . .
C39 C40 1.373(7) yes . .
C40 C41 1.375(6) yes . .
C41 C42 1.379(6) yes . .
C43 C44 1.390(7) yes . .
C43 C48 1.399(6) yes . .
C43 C49 1.528(5) yes . .
C44 C45 1.380(6) yes . .
C45 C46 1.378(7) yes . .
C46 C47 1.379(8) yes . .
C47 C48 1.382(6) yes . .
C49 C50 1.643(6) yes . .
C49 C52 1.527(7) yes . .
C50 C51 1.542(7) yes . .
C50 C53 1.467(6) yes . .
C50 C54 1.481(6) yes . .
C51 C52 1.439(6) yes . .
C51 C58 1.364(7) yes . .
C52 C55 1.359(6) yes . .
C55 C56 1.444(8) yes . .
C55 C57 1.436(6) yes . .
C58 C59 1.471(7) yes . .
C58 C66 1.475(6) yes . .
C59 C60 1.397(8) yes . .
C59 C64 1.384(6) yes . .
C60 C61 1.366(8) yes . .
C61 C62 1.393(8) yes . .
C62 C63 1.375(8) yes . .
C63 C64 1.380(7) yes . .
C66 C67 1.389(7) yes . .
C66 C71 1.397(6) yes . .
C67 C68 1.375(6) yes . .
C68 C69 1.383(6) yes . .
C69 C70 1.383(8) yes . .
C70 C71 1.379(7) yes . .
C73 C74 1.323(6) yes . .
C75 C76 1.512(5) yes . .
O5A C74A 1.431 yes . .
O5A C75A 1.195 yes . .
O6A C75A 1.167 yes . .
C73A C74A 1.323 yes . .
C75A C76A 1.512 yes . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C27 H27 0.950 no . .
C28 H28 0.950 no . .
C29 H29A 0.980 no . .
C29 H29B 0.980 no . .
C29 H29C 0.980 no . .
C31 H31 0.950 no . .
C32 H32 0.950 no . .
C34 H34 0.950 no . .
C35 H35 0.950 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C38 H38 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C42 H42 0.950 no . .
C44 H44 0.950 no . .
C45 H45 0.950 no . .
C47 H47 0.950 no . .
C48 H48 0.950 no . .
C60 H60 0.950 no . .
C61 H61 0.950 no . .
C63 H63 0.950 no . .
C64 H64 0.950 no . .
C65 H65A 0.980 no . .
C65 H65B 0.980 no . .
C65 H65C 0.980 no . .
C67 H67 0.950 no . .
C68 H68 0.950 no . .
C70 H70 0.950 no . .
C71 H71 0.950 no . .
C72 H72A 0.980 no . .
C72 H72B 0.980 no . .
C72 H72C 0.980 no . .
C73 H73A 0.980 no . .
C73 H73B 0.980 no . .
C73 H73C 0.980 no . .
C74 H74A 0.990 no . .
C74 H74B 0.990 no . .
C76 H76A 0.980 no . .
C76 H76B 0.980 no . .
C76 H76C 0.980 no . .
C73A H73D 0.980 no . .
C73A H73E 0.980 no . .
C73A H73F 0.980 no . .
C74A H74C 0.990 no . .
C74A H74D 0.990 no . .
C76A H76D 0.980 no . .
C76A H76E 0.980 no . .
C76A H76F 0.980 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
C26 O1 C29 117.7(4) yes . . .
C33 O2 C36 117.3(5) yes . . .
C62 O3 C65 116.2(4) yes . . .
C69 O4 C72 117.7(4) yes . . .
C74 O5 C75 123.8(4) yes . . .
C2 C1 C6 117.7(4) yes . . .
C2 C1 C13 122.2(4) yes . . .
C6 C1 C13 120.1(4) yes . . .
C1 C2 C3 121.1(5) yes . . .
C2 C3 C4 119.5(4) yes . . .
Cl1 C4 C3 120.7(3) yes . . .
Cl1 C4 C5 118.6(4) yes . . .
C3 C4 C5 120.7(4) yes . . .
C4 C5 C6 118.8(5) yes . . .
C1 C6 C5 122.1(4) yes . . .
C8 C7 C12 118.8(5) yes . . .
C8 C7 C13 120.4(4) yes . . .
C12 C7 C13 120.8(4) yes . . .
C7 C8 C9 120.1(4) yes . . .
C8 C9 C10 120.0(5) yes . . .
Cl2 C10 C9 119.8(4) yes . . .
Cl2 C10 C11 119.0(4) yes . . .
C9 C10 C11 121.2(5) yes . . .
C10 C11 C12 119.0(4) yes . . .
C7 C12 C11 120.9(5) yes . . .
C1 C13 C7 114.1(3) yes . . .
C1 C13 C14 115.3(3) yes . . .
C1 C13 C16 114.5(4) yes . . .
C7 C13 C14 111.1(4) yes . . .
C7 C13 C16 112.9(3) yes . . .
C14 C13 C16 85.9(3) yes . . .
C13 C14 C15 85.9(3) yes . . .
C13 C14 C17 114.4(3) yes . . .
C13 C14 C18 117.8(4) yes . . .
C15 C14 C17 117.4(4) yes . . .
C15 C14 C18 113.6(3) yes . . .
C17 C14 C18 107.0(4) yes . . .
C14 C15 C16 92.6(3) yes . . .
C14 C15 C22 127.7(4) yes . . .
C16 C15 C22 138.7(4) yes . . .
C13 C16 C15 93.8(4) yes . . .
C13 C16 C19 128.3(3) yes . . .
C15 C16 C19 137.6(4) yes . . .
N1 C17 C14 177.8(5) yes . . .
N2 C18 C14 177.4(5) yes . . .
C16 C19 C20 120.8(4) yes . . .
C16 C19 C21 123.8(4) yes . . .
C20 C19 C21 115.4(4) yes . . .
N3 C20 C19 178.7(6) yes . . .
N4 C21 C19 176.9(4) yes . . .
C15 C22 C23 124.3(4) yes . . .
C15 C22 C30 118.5(4) yes . . .
C23 C22 C30 117.0(3) yes . . .
C22 C23 C24 122.5(4) yes . . .
C22 C23 C28 119.0(4) yes . . .
C24 C23 C28 118.3(4) yes . . .
C23 C24 C25 121.6(4) yes . . .
C24 C25 C26 119.2(4) yes . . .
O1 C26 C25 125.4(4) yes . . .
O1 C26 C27 114.0(4) yes . . .
C25 C26 C27 120.5(4) yes . . .
C26 C27 C28 119.7(4) yes . . .
C23 C28 C27 120.8(4) yes . . .
C22 C30 C31 121.1(4) yes . . .
C22 C30 C35 120.6(4) yes . . .
C31 C30 C35 118.3(4) yes . . .
C30 C31 C32 121.5(4) yes . . .
C31 C32 C33 119.7(4) yes . . .
O2 C33 C32 115.9(4) yes . . .
O2 C33 C34 124.1(5) yes . . .
C32 C33 C34 120.0(5) yes . . .
C33 C34 C35 119.2(5) yes . . .
C30 C35 C34 121.3(4) yes . . .
C38 C37 C42 118.6(4) yes . . .
C38 C37 C49 121.9(4) yes . . .
C42 C37 C49 119.5(4) yes . . .
C37 C38 C39 120.9(5) yes . . .
C38 C39 C40 118.9(4) yes . . .
Cl3 C40 C39 120.2(3) yes . . .
Cl3 C40 C41 118.1(4) yes . . .
C39 C40 C41 121.7(4) yes . . .
C40 C41 C42 118.7(5) yes . . .
C37 C42 C41 121.3(4) yes . . .
C44 C43 C48 117.4(4) yes . . .
C44 C43 C49 124.0(4) yes . . .
C48 C43 C49 118.5(4) yes . . .
C43 C44 C45 121.3(4) yes . . .
C44 C45 C46 119.7(5) yes . . .
Cl4 C46 C45 119.6(4) yes . . .
Cl4 C46 C47 119.5(4) yes . . .
C45 C46 C47 120.9(4) yes . . .
C46 C47 C48 118.8(4) yes . . .
C43 C48 C47 121.8(5) yes . . .
C37 C49 C43 115.9(4) yes . . .
C37 C49 C50 110.3(3) yes . . .
C37 C49 C52 113.9(4) yes . . .
C43 C49 C50 113.8(3) yes . . .
C43 C49 C52 113.8(3) yes . . .
C50 C49 C52 85.5(3) yes . . .
C49 C50 C51 86.4(3) yes . . .
C49 C50 C53 114.0(3) yes . . .
C49 C50 C54 117.7(4) yes . . .
C51 C50 C53 118.4(4) yes . . .
C51 C50 C54 112.8(3) yes . . .
C53 C50 C54 107.0(4) yes . . .
C50 C51 C52 92.4(4) yes . . .
C50 C51 C58 129.4(4) yes . . .
C52 C51 C58 136.9(5) yes . . .
C49 C52 C51 94.7(4) yes . . .
C49 C52 C55 128.6(4) yes . . .
C51 C52 C55 136.0(5) yes . . .
N5 C53 C50 176.6(5) yes . . .
N6 C54 C50 177.7(5) yes . . .
C52 C55 C56 122.7(4) yes . . .
C52 C55 C57 119.5(5) yes . . .
C56 C55 C57 117.7(4) yes . . .
N7 C56 C55 177.4(5) yes . . .
N8 C57 C55 178.3(5) yes . . .
C51 C58 C59 121.4(4) yes . . .
C51 C58 C66 119.8(4) yes . . .
C59 C58 C66 118.6(4) yes . . .
C58 C59 C60 119.6(4) yes . . .
C58 C59 C64 122.4(5) yes . . .
C60 C59 C64 118.0(5) yes . . .
C59 C60 C61 120.8(5) yes . . .
C60 C61 C62 120.2(5) yes . . .
O3 C62 C61 115.4(5) yes . . .
O3 C62 C63 124.9(5) yes . . .
C61 C62 C63 119.7(5) yes . . .
C62 C63 C64 119.7(4) yes . . .
C59 C64 C63 121.5(5) yes . . .
C58 C66 C67 120.6(4) yes . . .
C58 C66 C71 121.5(4) yes . . .
C67 C66 C71 117.9(4) yes . . .
C66 C67 C68 120.7(4) yes . . .
C67 C68 C69 120.7(5) yes . . .
O4 C69 C68 115.1(5) yes . . .
O4 C69 C70 125.2(4) yes . . .
C68 C69 C70 119.7(5) yes . . .
C69 C70 C71 119.4(4) yes . . .
C66 C71 C70 121.6(5) yes . . .
O5 C74 C73 118.6(4) yes . . .
O5 C75 O6 121.4(4) yes . . .
O5 C75 C76 120.2(4) yes . . .
O6 C75 C76 118.0(4) yes . . .
C74A O5A C75A 123.759 yes . . .
O5A C74A C73A 118.617 yes . . .
O5A C75A O6A 121.365 yes . . .
O5A C75A C76A 120.191 yes . . .
O6A C75A C76A 117.973 yes . . .
C1 C2 H2 119.429 no . . .
C3 C2 H2 119.436 no . . .
C2 C3 H3 120.252 no . . .
C4 C3 H3 120.251 no . . .
C4 C5 H5 120.620 no . . .
C6 C5 H5 120.606 no . . .
C1 C6 H6 118.928 no . . .
C5 C6 H6 118.926 no . . .
C7 C8 H8 119.973 no . . .
C9 C8 H8 119.959 no . . .
C8 C9 H9 119.995 no . . .
C10 C9 H9 119.992 no . . .
C10 C11 H11 120.497 no . . .
C12 C11 H11 120.517 no . . .
C7 C12 H12 119.540 no . . .
C11 C12 H12 119.536 no . . .
C23 C24 H24 119.211 no . . .
C25 C24 H24 119.219 no . . .
C24 C25 H25 120.390 no . . .
C26 C25 H25 120.385 no . . .
C26 C27 H27 120.163 no . . .
C28 C27 H27 120.180 no . . .
C23 C28 H28 119.595 no . . .
C27 C28 H28 119.593 no . . .
O1 C29 H29A 109.471 no . . .
O1 C29 H29B 109.472 no . . .
O1 C29 H29C 109.466 no . . .
H29A C29 H29B 109.483 no . . .
H29A C29 H29C 109.471 no . . .
H29B C29 H29C 109.463 no . . .
C30 C31 H31 119.264 no . . .
C32 C31 H31 119.275 no . . .
C31 C32 H32 120.160 no . . .
C33 C32 H32 120.159 no . . .
C33 C34 H34 120.408 no . . .
C35 C34 H34 120.429 no . . .
C30 C35 H35 119.369 no . . .
C34 C35 H35 119.370 no . . .
O2 C36 H36A 109.478 no . . .
O2 C36 H36B 109.464 no . . .
O2 C36 H36C 109.473 no . . .
H36A C36 H36B 109.470 no . . .
H36A C36 H36C 109.471 no . . .
H36B C36 H36C 109.470 no . . .
C37 C38 H38 119.562 no . . .
C39 C38 H38 119.559 no . . .
C38 C39 H39 120.555 no . . .
C40 C39 H39 120.534 no . . .
C40 C41 H41 120.674 no . . .
C42 C41 H41 120.669 no . . .
C37 C42 H42 119.370 no . . .
C41 C42 H42 119.372 no . . .
C43 C44 H44 119.356 no . . .
C45 C44 H44 119.364 no . . .
C44 C45 H45 120.151 no . . .
C46 C45 H45 120.166 no . . .
C46 C47 H47 120.593 no . . .
C48 C47 H47 120.607 no . . .
C43 C48 H48 119.081 no . . .
C47 C48 H48 119.086 no . . .
C59 C60 H60 119.585 no . . .
C61 C60 H60 119.576 no . . .
C60 C61 H61 119.891 no . . .
C62 C61 H61 119.892 no . . .
C62 C63 H63 120.172 no . . .
C64 C63 H63 120.167 no . . .
C59 C64 H64 119.244 no . . .
C63 C64 H64 119.245 no . . .
O3 C65 H65A 109.477 no . . .
O3 C65 H65B 109.474 no . . .
O3 C65 H65C 109.473 no . . .
H65A C65 H65B 109.466 no . . .
H65A C65 H65C 109.469 no . . .
H65B C65 H65C 109.468 no . . .
C66 C67 H67 119.658 no . . .
C68 C67 H67 119.648 no . . .
C67 C68 H68 119.680 no . . .
C69 C68 H68 119.667 no . . .
C69 C70 H70 120.313 no . . .
C71 C70 H70 120.327 no . . .
C66 C71 H71 119.210 no . . .
C70 C71 H71 119.214 no . . .
O4 C72 H72A 109.468 no . . .
O4 C72 H72B 109.467 no . . .
O4 C72 H72C 109.477 no . . .
H72A C72 H72B 109.463 no . . .
H72A C72 H72C 109.473 no . . .
H72B C72 H72C 109.480 no . . .
C74 C73 H73A 109.478 no . . .
C74 C73 H73B 109.466 no . . .
C74 C73 H73C 109.476 no . . .
H73A C73 H73B 109.478 no . . .
H73A C73 H73C 109.475 no . . .
H73B C73 H73C 109.455 no . . .
O5 C74 H74A 107.664 no . . .
O5 C74 H74B 107.664 no . . .
C73 C74 H74A 107.657 no . . .
C73 C74 H74B 107.652 no . . .
H74A C74 H74B 107.054 no . . .
C75 C76 H76A 109.481 no . . .
C75 C76 H76B 109.473 no . . .
C75 C76 H76C 109.469 no . . .
H76A C76 H76B 109.467 no . . .
H76A C76 H76C 109.474 no . . .
H76B C76 H76C 109.463 no . . .
C74A C73A H73D 109.467 no . . .
C74A C73A H73E 109.477 no . . .
C74A C73A H73F 109.473 no . . .
H73D C73A H73E 109.468 no . . .
H73D C73A H73F 109.472 no . . .
H73E C73A H73F 109.470 no . . .
O5A C74A H74C 107.657 no . . .
O5A C74A H74D 107.658 no . . .
C73A C74A H74C 107.661 no . . .
C73A C74A H74D 107.660 no . . .
H74C C74A H74D 107.071 no . . .
C75A C76A H76D 109.466 no . . .
C75A C76A H76E 109.471 no . . .
C75A C76A H76F 109.465 no . . .
H76D C76A H76E 109.477 no . . .
H76D C76A H76F 109.481 no . . .
H76E C76A H76F 109.466 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
C29 O1 C26 C25 -5.5(7) no . . . .
C29 O1 C26 C27 177.2(4) no . . . .
C36 O2 C33 C32 177.1(5) no . . . .
C36 O2 C33 C34 -2.0(8) no . . . .
C65 O3 C62 C61 179.7(3) no . . . .
C65 O3 C62 C63 -1.5(6) no . . . .
C72 O4 C69 C68 179.4(4) no . . . .
C72 O4 C69 C70 0.1(8) no . . . .
C74 O5 C75 O6 -7.1(5) no . . . .
C74 O5 C75 C76 -179.0(3) no . . . .
C75 O5 C74 C73 176.4(3) no . . . .
C2 C1 C6 C5 -2.2(6) no . . . .
C6 C1 C2 C3 0.0(6) no . . . .
C2 C1 C13 C7 -6.7(6) no . . . .
C2 C1 C13 C14 123.7(4) no . . . .
C2 C1 C13 C16 -138.9(4) no . . . .
C13 C1 C2 C3 180.0(4) no . . . .
C6 C1 C13 C7 173.2(4) no . . . .
C6 C1 C13 C14 -56.4(5) no . . . .
C6 C1 C13 C16 41.0(5) no . . . .
C13 C1 C6 C5 177.9(3) no . . . .
C1 C2 C3 C4 1.3(7) no . . . .
C2 C3 C4 Cl1 178.9(4) no . . . .
C2 C3 C4 C5 -0.6(7) no . . . .
Cl1 C4 C5 C6 179.0(3) no . . . .
C3 C4 C5 C6 -1.5(7) no . . . .
C4 C5 C6 C1 2.9(7) no . . . .
C8 C7 C12 C11 0.3(6) no . . . .
C12 C7 C8 C9 -0.0(6) no . . . .
C8 C7 C13 C1 67.6(5) no . . . .
C8 C7 C13 C14 -64.8(4) no . . . .
C8 C7 C13 C16 -159.4(3) no . . . .
C13 C7 C8 C9 -177.4(3) no . . . .
C12 C7 C13 C1 -109.7(4) no . . . .
C12 C7 C13 C14 117.9(4) no . . . .
C12 C7 C13 C16 23.3(5) no . . . .
C13 C7 C12 C11 177.6(3) no . . . .
C7 C8 C9 C10 0.4(6) no . . . .
C8 C9 C10 Cl2 179.0(3) no . . . .
C8 C9 C10 C11 -1.0(7) no . . . .
Cl2 C10 C11 C12 -178.7(3) no . . . .
C9 C10 C11 C12 1.3(7) no . . . .
C10 C11 C12 C7 -0.9(6) no . . . .
C1 C13 C14 C15 124.7(4) no . . . .
C1 C13 C14 C17 6.3(6) no . . . .
C1 C13 C14 C18 -120.8(4) no . . . .
C1 C13 C16 C15 -126.2(3) no . . . .
C1 C13 C16 C19 47.7(6) no . . . .
C7 C13 C14 C15 -103.6(3) no . . . .
C7 C13 C14 C17 138.1(3) no . . . .
C7 C13 C14 C18 11.0(5) no . . . .
C7 C13 C16 C15 101.0(3) no . . . .
C7 C13 C16 C19 -85.1(5) no . . . .
C14 C13 C16 C15 -10.2(3) no . . . .
C14 C13 C16 C19 163.7(4) no . . . .
C16 C13 C14 C15 9.5(3) no . . . .
C16 C13 C14 C17 -108.9(4) no . . . .
C16 C13 C14 C18 124.1(3) no . . . .
C13 C14 C15 C16 -10.1(3) no . . . .
C13 C14 C15 C22 160.3(4) no . . . .
C17 C14 C15 C16 105.3(4) no . . . .
C17 C14 C15 C22 -84.3(5) no . . . .
C18 C14 C15 C16 -128.7(4) no . . . .
C18 C14 C15 C22 41.7(6) no . . . .
C14 C15 C16 C13 10.8(3) no . . . .
C14 C15 C16 C19 -162.1(5) no . . . .
C14 C15 C22 C23 -154.2(4) no . . . .
C14 C15 C22 C30 20.5(7) no . . . .
C16 C15 C22 C23 11.1(10) no . . . .
C16 C15 C22 C30 -174.2(5) no . . . .
C22 C15 C16 C13 -157.7(6) no . . . .
C22 C15 C16 C19 29.4(10) no . . . .
C13 C16 C19 C20 3.5(7) no . . . .
C13 C16 C19 C21 -175.5(4) no . . . .
C15 C16 C19 C20 174.5(4) no . . . .
C15 C16 C19 C21 -4.6(8) no . . . .
C15 C22 C23 C24 35.7(7) no . . . .
C15 C22 C23 C28 -150.5(4) no . . . .
C15 C22 C30 C31 52.5(6) no . . . .
C15 C22 C30 C35 -126.4(4) no . . . .
C23 C22 C30 C31 -132.4(4) no . . . .
C23 C22 C30 C35 48.6(6) no . . . .
C30 C22 C23 C24 -139.0(4) no . . . .
C30 C22 C23 C28 34.8(6) no . . . .
C22 C23 C24 C25 174.1(4) no . . . .
C22 C23 C28 C27 -175.1(4) no . . . .
C24 C23 C28 C27 -1.0(7) no . . . .
C28 C23 C24 C25 0.2(7) no . . . .
C23 C24 C25 C26 0.9(7) no . . . .
C24 C25 C26 O1 -178.3(4) no . . . .
C24 C25 C26 C27 -1.2(7) no . . . .
O1 C26 C27 C28 177.8(4) no . . . .
C25 C26 C27 C28 0.4(7) no . . . .
C26 C27 C28 C23 0.7(7) no . . . .
C22 C30 C31 C32 -176.7(4) no . . . .
C22 C30 C35 C34 175.9(4) no . . . .
C31 C30 C35 C34 -3.1(7) no . . . .
C35 C30 C31 C32 2.3(7) no . . . .
C30 C31 C32 C33 0.4(7) no . . . .
C31 C32 C33 O2 178.6(4) no . . . .
C31 C32 C33 C34 -2.3(7) no . . . .
O2 C33 C34 C35 -179.5(4) no . . . .
C32 C33 C34 C35 1.5(7) no . . . .
C33 C34 C35 C30 1.2(7) no . . . .
C38 C37 C42 C41 0.3(6) no . . . .
C42 C37 C38 C39 -0.1(5) no . . . .
C38 C37 C49 C43 -116.0(4) no . . . .
C38 C37 C49 C50 112.9(4) no . . . .
C38 C37 C49 C52 18.8(5) no . . . .
C49 C37 C38 C39 -178.3(3) no . . . .
C42 C37 C49 C43 65.8(4) no . . . .
C42 C37 C49 C50 -65.3(5) no . . . .
C42 C37 C49 C52 -159.5(3) no . . . .
C49 C37 C42 C41 178.5(3) no . . . .
C37 C38 C39 C40 0.3(6) no . . . .
C38 C39 C40 Cl3 179.2(3) no . . . .
C38 C39 C40 C41 -0.6(6) no . . . .
Cl3 C40 C41 C42 -179.0(3) no . . . .
C39 C40 C41 C42 0.8(6) no . . . .
C40 C41 C42 C37 -0.6(6) no . . . .
C44 C43 C48 C47 -1.6(6) no . . . .
C48 C43 C44 C45 1.1(6) no . . . .
C44 C43 C49 C37 -11.7(6) no . . . .
C44 C43 C49 C50 117.8(4) no . . . .
C44 C43 C49 C52 -146.5(4) no . . . .
C49 C43 C44 C45 -178.9(3) no . . . .
C48 C43 C49 C37 168.3(3) no . . . .
C48 C43 C49 C50 -62.2(5) no . . . .
C48 C43 C49 C52 33.5(5) no . . . .
C49 C43 C48 C47 178.4(3) no . . . .
C43 C44 C45 C46 0.6(6) no . . . .
C44 C45 C46 Cl4 178.3(3) no . . . .
C44 C45 C46 C47 -1.8(7) no . . . .
Cl4 C46 C47 C48 -178.8(3) no . . . .
C45 C46 C47 C48 1.3(6) no . . . .
C46 C47 C48 C43 0.4(6) no . . . .
C37 C49 C50 C51 -106.7(3) no . . . .
C37 C49 C50 C53 133.7(4) no . . . .
C37 C49 C50 C54 7.3(5) no . . . .
C37 C49 C52 C51 102.6(3) no . . . .
C37 C49 C52 C55 -86.1(4) no . . . .
C43 C49 C50 C51 121.1(4) no . . . .
C43 C49 C50 C53 1.5(5) no . . . .
C43 C49 C50 C54 -125.0(4) no . . . .
C43 C49 C52 C51 -121.6(3) no . . . .
C43 C49 C52 C55 49.6(5) no . . . .
C50 C49 C52 C51 -7.6(2) no . . . .
C50 C49 C52 C55 163.7(4) no . . . .
C52 C49 C50 C51 7.1(2) no . . . .
C52 C49 C50 C53 -112.5(3) no . . . .
C52 C49 C50 C54 121.0(3) no . . . .
C49 C50 C51 C52 -7.5(2) no . . . .
C49 C50 C51 C58 161.4(4) no . . . .
C53 C50 C51 C52 107.9(3) no . . . .
C53 C50 C51 C58 -83.2(5) no . . . .
C54 C50 C51 C52 -126.1(3) no . . . .
C54 C50 C51 C58 42.8(6) no . . . .
C50 C51 C52 C49 8.1(3) no . . . .
C50 C51 C52 C55 -162.1(4) no . . . .
C50 C51 C58 C59 -155.2(4) no . . . .
C50 C51 C58 C66 19.2(7) no . . . .
C52 C51 C58 C59 8.4(8) no . . . .
C52 C51 C58 C66 -177.2(4) no . . . .
C58 C51 C52 C49 -159.3(5) no . . . .
C58 C51 C52 C55 30.5(8) no . . . .
C49 C52 C55 C56 -165.1(3) no . . . .
C49 C52 C55 C57 12.2(6) no . . . .
C51 C52 C55 C56 2.3(7) no . . . .
C51 C52 C55 C57 179.6(4) no . . . .
C51 C58 C59 C60 -139.1(4) no . . . .
C51 C58 C59 C64 40.6(6) no . . . .
C51 C58 C66 C67 49.6(7) no . . . .
C51 C58 C66 C71 -128.5(5) no . . . .
C59 C58 C66 C67 -135.9(4) no . . . .
C59 C58 C66 C71 46.0(7) no . . . .
C66 C58 C59 C60 46.4(5) no . . . .
C66 C58 C59 C64 -133.9(4) no . . . .
C58 C59 C60 C61 178.3(3) no . . . .
C58 C59 C64 C63 179.9(3) no . . . .
C60 C59 C64 C63 -0.3(6) no . . . .
C64 C59 C60 C61 -1.4(6) no . . . .
C59 C60 C61 C62 2.0(7) no . . . .
C60 C61 C62 O3 178.0(4) no . . . .
C60 C61 C62 C63 -0.8(7) no . . . .
O3 C62 C63 C64 -179.6(3) no . . . .
C61 C62 C63 C64 -0.9(6) no . . . .
C62 C63 C64 C59 1.5(6) no . . . .
C58 C66 C67 C68 -175.3(4) no . . . .
C58 C66 C71 C70 175.4(5) no . . . .
C67 C66 C71 C70 -2.7(8) no . . . .
C71 C66 C67 C68 2.9(8) no . . . .
C66 C67 C68 C69 -0.1(8) no . . . .
C67 C68 C69 O4 177.7(5) no . . . .
C67 C68 C69 C70 -2.8(8) no . . . .
O4 C69 C70 C71 -177.7(5) no . . . .
C68 C69 C70 C71 3.0(9) no . . . .
C69 C70 C71 C66 -0.2(9) no . . . .
C74A O5A C75A O6A -7.1 no . . . .
C74A O5A C75A C76A -179.0 no . . . .
C75A O5A C74A C73A 176.4 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 C28 3.596(5) no . .
O4 C67 3.594(5) no . .
O6 C74 2.608(6) no . .
N1 C1 3.553(5) no . .
N1 C6 3.196(6) no . .
N1 C18 3.348(7) no . .
N1 C31 3.367(5) no . .
N2 C7 3.555(6) no . .
N2 C8 3.281(6) no . .
N2 C15 3.509(7) no . .
N2 C17 3.342(7) no . .
N2 C30 3.549(7) no . .
N3 C1 3.493(6) no . .
N3 C16 3.479(6) no . .
N3 C21 3.456(6) no . .
N4 C16 3.531(6) no . .
N4 C20 3.432(6) no . .
N4 C23 3.552(6) no . .
N4 C24 3.377(7) no . .
N5 C43 3.460(6) no . .
N5 C48 3.258(5) no . .
N5 C49 3.596(6) no . .
N5 C54 3.319(6) no . .
N5 C67 3.451(6) no . .
N6 C37 3.541(5) no . .
N6 C42 3.295(6) no . .
N6 C51 3.507(6) no . .
N6 C53 3.342(5) no . .
N7 C52 3.500(7) no . .
N7 C57 3.497(7) no . .
N7 C59 3.362(6) no . .
N7 C60 3.545(6) no . .
N7 C64 3.406(6) no . .
N8 C43 3.595(6) no . .
N8 C52 3.441(6) no . .
N8 C56 3.493(7) no . .
C1 C4 2.775(6) no . .
C1 C8 3.192(7) no . .
C1 C12 3.566(6) no . .
C1 C15 3.388(5) no . .
C1 C17 2.904(6) no . .
C1 C19 3.178(6) no . .
C1 C20 3.096(7) no . .
C2 C5 2.767(7) no . .
C2 C7 2.900(6) no . .
C2 C8 3.104(7) no . .
C3 C6 2.744(6) no . .
C6 C14 3.197(6) no . .
C6 C16 3.009(5) no . .
C6 C17 2.896(6) no . .
C6 C19 3.378(6) no . .
C6 C20 3.374(6) no . .
C7 C10 2.763(7) no . .
C7 C15 3.118(6) no . .
C7 C18 2.880(6) no . .
C7 C19 3.407(7) no . .
C8 C11 2.778(7) no . .
C8 C14 3.176(7) no . .
C8 C18 2.940(6) no . .
C9 C12 2.751(8) no . .
C12 C16 2.891(7) no . .
C12 C19 3.323(7) no . .
C12 C20 3.388(8) no . .
C13 C20 3.042(7) no . .
C13 C22 3.504(5) no . .
C14 C19 3.489(7) no . .
C14 C30 3.052(5) no . .
C14 C31 3.257(6) no . .
C15 C21 3.214(7) no . .
C15 C24 3.061(6) no . .
C15 C31 3.046(6) no . .
C15 C35 3.550(6) no . .
C16 C17 3.172(6) no . .
C16 C18 3.337(7) no . .
C16 C23 3.288(5) no . .
C16 C24 3.353(5) no . .
C17 C22 3.464(6) no . .
C17 C30 3.494(5) no . .
C17 C31 3.059(5) no . .
C18 C22 3.103(7) no . .
C18 C30 3.109(6) no . .
C18 C31 3.486(7) no . .
C19 C22 3.488(6) no . .
C19 C24 3.505(6) no . .
C21 C23 3.354(6) no . .
C21 C24 3.164(6) no . .
C23 C26 2.785(6) no . .
C23 C35 3.034(7) no . .
C24 C27 2.763(6) no . .
C25 C28 2.775(7) no . .
C25 C29 2.809(7) no . .
C27 C29 3.584(7) no . .
C28 C30 2.922(6) no . .
C28 C35 3.189(7) no . .
C30 C33 2.781(7) no . .
C31 C34 2.768(7) no . .
C32 C35 2.768(7) no . .
C32 C36 3.582(8) no . .
C34 C36 2.779(9) no . .
C37 C40 2.758(6) no . .
C37 C44 2.991(6) no . .
C37 C51 3.161(7) no . .
C37 C54 2.869(6) no . .
C37 C55 3.439(7) no . .
C37 C57 3.553(7) no . .
C38 C41 2.765(7) no . .
C38 C52 2.912(6) no . .
C38 C55 3.402(7) no . .
C38 C57 3.368(6) no . .
C39 C42 2.758(6) no . .
C42 C43 3.203(6) no . .
C42 C44 3.144(6) no . .
C42 C50 3.164(7) no . .
C42 C54 2.943(7) no . .
C43 C46 2.784(6) no . .
C43 C51 3.350(6) no . .
C43 C53 2.857(6) no . .
C43 C55 3.179(7) no . .
C43 C57 3.173(7) no . .
C44 C47 2.770(7) no . .
C45 C48 2.753(7) no . .
C48 C50 3.196(5) no . .
C48 C51 3.592(6) no . .
C48 C52 2.916(6) no . .
C48 C53 2.946(5) no . .
C48 C55 3.258(6) no . .
C48 C57 3.395(6) no . .
C49 C57 3.031(6) no . .
C49 C58 3.520(7) no . .
C50 C55 3.492(6) no . .
C50 C66 3.104(7) no . .
C50 C67 3.256(7) no . .
C51 C56 3.182(6) no . .
C51 C64 3.033(7) no . .
C51 C67 3.028(6) no . .
C51 C71 3.590(6) no . .
C52 C53 3.190(6) no . .
C52 C54 3.314(7) no . .
C52 C59 3.197(6) no . .
C52 C64 3.257(6) no . .
C53 C58 3.480(7) no . .
C53 C66 3.563(6) no . .
C53 C67 3.096(7) no . .
C54 C58 3.124(8) no . .
C54 C66 3.170(8) no . .
C54 C67 3.478(7) no . .
C55 C58 3.449(6) no . .
C55 C59 3.549(6) no . .
C55 C64 3.359(6) no . .
C56 C58 3.535(6) no . .
C56 C59 3.198(6) no . .
C56 C64 3.121(6) no . .
C59 C62 2.784(7) no . .
C59 C71 3.069(7) no . .
C60 C63 2.762(7) no . .
C60 C66 3.034(8) no . .
C60 C71 3.385(8) no . .
C61 C64 2.748(8) no . .
C63 C65 2.795(8) no . .
C66 C69 2.789(7) no . .
C67 C70 2.770(6) no . .
C68 C71 2.746(7) no . .
C70 C72 2.824(7) no . .
C73 C75 3.476(6) no . .
O6A C74A 2.6082 no . .
C73A C75A 3.4759 no . .
Cl2 C31 3.506(5) no . 1_655
Cl2 C32 3.288(6) no . 1_655
Cl3 C11 3.482(5) no . 2_666
Cl3 C12 3.598(5) no . .
Cl3 C19 3.520(4) no . .
Cl3 C20 3.571(5) no . .
Cl3 C21 3.495(5) no . .
O1 O3 3.516(5) no . 1_545
O1 C5 3.370(7) no . 2_566
O1 C72 3.361(5) no . 1_445
O2 O5 3.422(6) no . 2_556
O2 O5A 3.4619 no . 2_556
O2 C76A 3.4946 no . 2_556
O3 O1 3.516(5) no . 1_565
O3 C26 3.596(6) no . 1_565
O3 C29 3.597(7) no . 1_565
O4 C60 3.345(7) no . 2_675
O4 C61 3.396(7) no . 2_675
O5 O2 3.422(6) no . 2_556
O5 C36 3.538(9) no . 2_556
O6 C27 3.221(6) no . 1_655
O6 C28 3.476(6) no . 1_655
O6 C70 3.430(6) no . 1_545
N1 C38 3.525(6) no . 2_566
N1 C57 3.596(6) no . 2_566
N2 C34 3.286(6) no . 2_556
N2 C35 3.519(6) no . 2_556
N2 C65 3.252(7) no . 2_566
N4 N4 3.522(5) no . 2_566
N4 C15 3.218(7) no . 2_566
N4 C16 3.306(6) no . 2_566
N4 C19 3.336(6) no . 2_566
N4 C21 3.172(6) no . 2_566
N4 C22 3.544(6) no . 2_566
N4 C39 3.449(6) no . .
N5 N5 3.371(6) no . 2_665
N5 C3 3.290(6) no . 1_554
N5 C42 3.350(6) no . 2_665
N5 C44 3.469(6) no . 2_665
N5 C53 3.341(7) no . 2_665
N6 C8 3.195(6) no . 2_666
N6 C9 3.210(6) no . 2_666
N6 C46 3.594(6) no . 2_665
N7 N8 3.566(6) no . 2_565
N7 C45 3.429(6) no . 2_565
N7 C46 3.339(6) no . 2_565
N8 N7 3.566(6) no . 2_565
N8 C5 3.398(6) no . 2_566
N8 C47 3.486(7) no . 2_565
N8 C48 3.338(7) no . 2_565
N8 C55 3.348(5) no . 2_565
N8 C56 3.245(6) no . 2_565
N8 C57 3.296(6) no . 2_565
C3 N5 3.290(6) no . 1_556
C3 C47 3.574(7) no . 1_556
C5 O1 3.370(7) no . 2_566
C5 N8 3.398(6) no . 2_566
C5 C26 3.547(8) no . 2_566
C5 C27 3.351(8) no . 2_566
C8 N6 3.195(6) no . 2_666
C9 N6 3.210(6) no . 2_666
C11 Cl3 3.482(5) no . 2_666
C11 C36 3.353(8) no . 2_556
C12 Cl3 3.598(5) no . .
C15 N4 3.218(7) no . 2_566
C16 N4 3.306(6) no . 2_566
C19 Cl3 3.520(4) no . .
C19 N4 3.336(6) no . 2_566
C20 Cl3 3.571(5) no . .
C21 Cl3 3.495(5) no . .
C21 N4 3.172(6) no . 2_566
C21 C21 3.218(6) no . 2_566
C22 N4 3.544(6) no . 2_566
C26 O3 3.596(6) no . 1_545
C26 C5 3.547(8) no . 2_566
C26 C65 3.581(8) no . 1_545
C27 O6 3.221(6) no . 1_455
C27 C5 3.351(8) no . 2_566
C28 O6 3.476(6) no . 1_455
C29 O3 3.597(7) no . 1_545
C29 C44 3.550(7) no . .
C31 Cl2 3.506(5) no . 1_455
C32 Cl2 3.288(6) no . 1_455
C32 C63 3.475(7) no . 2_566
C34 N2 3.286(6) no . 2_556
C35 N2 3.519(6) no . 2_556
C36 O5 3.538(9) no . 2_556
C36 C11 3.353(8) no . 2_556
C38 N1 3.525(6) no . 2_566
C39 N4 3.449(6) no . .
C42 N5 3.350(6) no . 2_665
C44 N5 3.469(6) no . 2_665
C44 C29 3.550(7) no . .
C45 N7 3.429(6) no . 2_565
C45 C68 3.537(8) no . 2_665
C46 N6 3.594(6) no . 2_665
C46 N7 3.339(6) no . 2_565
C47 N8 3.486(7) no . 2_565
C47 C3 3.574(7) no . 1_554
C47 C57 3.569(7) no . 2_565
C48 N8 3.338(7) no . 2_565
C53 N5 3.341(7) no . 2_665
C55 N8 3.348(5) no . 2_565
C56 N8 3.245(6) no . 2_565
C57 N1 3.596(6) no . 2_566
C57 N8 3.296(6) no . 2_565
C57 C47 3.569(7) no . 2_565
C57 C57 3.253(6) no . 2_565
C60 O4 3.345(7) no . 2_675
C61 O4 3.396(7) no . 2_675
C63 C32 3.475(7) no . 2_566
C65 N2 3.252(7) no . 2_566
C65 C26 3.581(8) no . 1_565
C68 C45 3.537(8) no . 2_665
C70 O6 3.430(6) no . 1_565
C72 O1 3.361(5) no . 1_665
O5A O2 3.4619 no . 2_556
C76A O2 3.4946 no . 2_556
Cl1 H3 2.8403 no . .
Cl1 H5 2.7840 no . .
Cl2 H9 2.7993 no . .
Cl2 H11 2.7824 no . .
Cl3 H39 2.8213 no . .
Cl3 H41 2.7803 no . .
Cl4 H45 2.7962 no . .
Cl4 H47 2.8016 no . .
O1 H25 2.6683 no . .
O1 H27 2.4716 no . .
O2 H32 2.5109 no . .
O2 H34 2.6670 no . .
O3 H61 2.4939 no . .
O3 H63 2.6576 no . .
O4 H68 2.4649 no . .
O4 H70 2.6637 no . .
O5 H73A 3.1941 no . .
O5 H73B 2.5920 no . .
O5 H73C 2.5932 no . .
O5 H76A 2.4458 no . .
O5 H76B 3.0072 no . .
O5 H76C 2.9314 no . .
O6 H76A 3.0846 no . .
O6 H76B 2.5800 no . .
O6 H76C 2.5803 no . .
O6 H74A 2.6621 no . .
O6 H74B 2.5081 no . .
N1 H6 2.9226 no . .
N1 H31 2.8062 no . .
N2 H8 3.0397 no . .
N3 H12 3.3081 no . .
N4 H24 3.5103 no . .
N5 H48 3.1521 no . .
N5 H67 2.8485 no . .
N6 H42 3.1615 no . .
N8 H38 3.2054 no . .
C1 H3 3.2609 no . .
C1 H5 3.2739 no . .
C1 H8 3.1002 no . .
C2 H6 3.2351 no . .
C2 H8 2.9869 no . .
C3 H5 3.2612 no . .
C4 H2 3.2431 no . .
C4 H6 3.2183 no . .
C5 H3 3.2568 no . .
C6 H2 3.2388 no . .
C7 H2 2.5230 no . .
C7 H9 3.2527 no . .
C7 H11 3.2787 no . .
C8 H2 2.4748 no . .
C8 H12 3.2553 no . .
C9 H2 3.3059 no . .
C9 H11 3.2507 no . .
C10 H8 3.2459 no . .
C10 H12 3.2253 no . .
C11 H9 3.2464 no . .
C12 H2 3.3913 no . .
C12 H8 3.2605 no . .
C12 H24 3.3428 no . .
C13 H2 2.7097 no . .
C13 H6 2.6623 no . .
C13 H8 2.6728 no . .
C13 H12 2.6908 no . .
C14 H6 2.9943 no . .
C14 H8 3.0255 no . .
C14 H31 3.0865 no . .
C15 H6 3.2140 no . .
C15 H12 3.4672 no . .
C15 H24 2.8137 no . .
C15 H31 2.8931 no . .
C16 H6 2.7107 no . .
C16 H12 2.5303 no . .
C16 H24 2.8332 no . .
C17 H6 2.6262 no . .
C17 H31 2.6267 no . .
C18 H8 2.7174 no . .
C19 H6 3.0753 no . .
C19 H12 2.6449 no . .
C19 H24 3.0264 no . .
C20 H6 3.4086 no . .
C20 H12 2.7595 no . .
C21 H24 3.0272 no . .
C22 H24 2.6674 no . .
C22 H28 2.6263 no . .
C22 H31 2.6672 no . .
C22 H35 2.6442 no . .
C23 H25 3.2733 no . .
C23 H27 3.2743 no . .
C23 H35 2.7979 no . .
C24 H28 3.2503 no . .
C24 H35 3.5754 no . .
C25 H27 3.2628 no . .
C25 H29A 2.7576 no . .
C25 H29B 2.7222 no . .
C26 H24 3.2399 no . .
C26 H28 3.2540 no . .
C26 H29A 2.6067 no . .
C26 H29B 2.5546 no . .
C26 H29C 3.1653 no . .
C27 H25 3.2672 no . .
C28 H24 3.2514 no . .
C28 H35 2.9851 no . .
C29 H25 2.5408 no . .
C30 H28 2.6462 no . .
C30 H32 3.2633 no . .
C30 H34 3.2680 no . .
C31 H28 3.3927 no . .
C31 H35 3.2520 no . .
C32 H34 3.2786 no . .
C33 H31 3.2399 no . .
C33 H35 3.2517 no . .
C33 H36A 2.5639 no . .
C33 H36B 2.5546 no . .
C33 H36C 3.1532 no . .
C34 H32 3.2765 no . .
C34 H36A 2.6945 no . .
C34 H36B 2.7008 no . .
C35 H28 2.9506 no . .
C35 H31 3.2492 no . .
C36 H34 2.5047 no . .
C37 H39 3.2652 no . .
C37 H41 3.2689 no . .
C37 H44 2.6430 no . .
C38 H42 3.2397 no . .
C38 H64 3.3256 no . .
C39 H41 3.2560 no . .
C40 H38 3.2325 no . .
C40 H42 3.2262 no . .
C41 H39 3.2555 no . .
C41 H44 3.4373 no . .
C42 H38 3.2416 no . .
C42 H44 2.5137 no . .
C43 H42 3.0549 no . .
C43 H45 3.2695 no . .
C43 H47 3.2868 no . .
C44 H42 2.9052 no . .
C44 H48 3.2432 no . .
C45 H47 3.2562 no . .
C46 H44 3.2387 no . .
C46 H48 3.2318 no . .
C47 H45 3.2536 no . .
C48 H44 3.2460 no . .
C49 H38 2.6979 no . .
C49 H42 2.6529 no . .
C49 H44 2.7464 no . .
C49 H48 2.6402 no . .
C50 H42 3.0269 no . .
C50 H48 3.0199 no . .
C50 H67 3.0459 no . .
C51 H38 3.4821 no . .
C51 H48 3.0815 no . .
C51 H64 2.8167 no . .
C51 H67 2.8659 no . .
C52 H38 2.5583 no . .
C52 H48 2.5709 no . .
C52 H64 2.8236 no . .
C53 H48 2.7876 no . .
C53 H67 2.6151 no . .
C54 H42 2.7970 no . .
C55 H38 2.7408 no . .
C55 H48 2.8754 no . .
C55 H64 3.0409 no . .
C56 H48 3.5961 no . .
C56 H64 3.2059 no . .
C57 H38 2.7435 no . .
C57 H48 3.3574 no . .
C58 H60 2.6322 no . .
C58 H64 2.6682 no . .
C58 H67 2.6477 no . .
C58 H71 2.6676 no . .
C59 H61 3.2595 no . .
C59 H63 3.2656 no . .
C59 H71 2.8277 no . .
C60 H64 3.2444 no . .
C60 H71 3.1821 no . .
C61 H63 3.2548 no . .
C62 H60 3.2485 no . .
C62 H64 3.2354 no . .
C62 H65A 2.6038 no . .
C62 H65B 2.6096 no . .
C62 H65C 3.1966 no . .
C63 H61 3.2504 no . .
C63 H65A 2.7086 no . .
C63 H65B 2.7372 no . .
C64 H60 3.2443 no . .
C64 H71 3.5604 no . .
C65 H63 2.4949 no . .
C66 H60 2.7928 no . .
C66 H68 3.2561 no . .
C66 H70 3.2789 no . .
C67 H60 3.5292 no . .
C67 H71 3.2452 no . .
C68 H70 3.2523 no . .
C69 H67 3.2505 no . .
C69 H71 3.2398 no . .
C69 H72A 2.6670 no . .
C69 H72B 2.5826 no . .
C69 H72C 3.1954 no . .
C70 H68 3.2485 no . .
C70 H72A 2.8428 no . .
C70 H72B 2.6800 no . .
C71 H60 3.1938 no . .
C71 H67 3.2491 no . .
C72 H70 2.5355 no . .
C75 H74A 2.5903 no . .
C75 H74B 2.5519 no . .
H2 H3 2.3183 no . .
H2 H8 2.4863 no . .
H5 H6 2.3169 no . .
H8 H9 2.3297 no . .
H11 H12 2.3297 no . .
H12 H24 2.7661 no . .
H24 H25 2.3343 no . .
H25 H29A 2.3248 no . .
H25 H29B 2.3206 no . .
H25 H29C 3.5114 no . .
H27 H28 2.3208 no . .
H28 H35 2.9952 no . .
H31 H32 2.2993 no . .
H34 H35 2.3292 no . .
H34 H36A 2.2649 no . .
H34 H36B 2.2882 no . .
H34 H36C 3.4714 no . .
H38 H39 2.3364 no . .
H38 H64 2.7262 no . .
H41 H42 2.3292 no . .
H42 H44 2.3610 no . .
H44 H45 2.3227 no . .
H47 H48 2.3276 no . .
H60 H61 2.3085 no . .
H60 H71 3.2198 no . .
H63 H64 2.3217 no . .
H63 H65A 2.2536 no . .
H63 H65B 2.3003 no . .
H63 H65C 3.4642 no . .
H67 H68 2.3152 no . .
H70 H71 2.3224 no . .
H70 H72A 2.4361 no . .
H70 H72B 2.2153 no . .
H70 H72C 3.5020 no . .
O5A H73D 3.1943 no . .
O5A H73E 2.5924 no . .
O5A H73F 2.5929 no . .
O5A H76D 2.4456 no . .
O5A H76E 3.0070 no . .
O5A H76F 2.9316 no . .
O6A H76D 3.0847 no . .
O6A H76E 2.5802 no . .
O6A H76F 2.5802 no . .
O6A H74C 2.6622 no . .
O6A H74D 2.5082 no . .
C75A H74C 2.5902 no . .
C75A H74D 2.5518 no . .
H73A H74A 2.1466 no . .
H73A H74B 2.1475 no . .
H73B H74A 2.1774 no . .
H73B H74B 2.6994 no . .
H73C H74A 2.6994 no . .
H73C H74B 2.1764 no . .
H73D H74C 2.1469 no . .
H73D H74D 2.1472 no . .
H73E H74C 2.1771 no . .
H73E H74D 2.6993 no . .
H73F H74C 2.6994 no . .
H73F H74D 2.1765 no . .
Cl1 H48 2.9600 no . 1_556
Cl1 H67 2.8951 no . 1_556
Cl1 H72B 3.1119 no . 2_676
Cl1 H73D 3.2726 no . 2_666
Cl2 H31 3.3300 no . 1_655
Cl2 H32 2.9316 no . 1_655
Cl2 H39 3.5700 no . 2_666
Cl2 H76E 3.5715 no . .
Cl2 H76F 3.0093 no . 2_656
Cl3 H11 3.5900 no . .
Cl3 H11 3.4029 no . 2_666
Cl3 H12 2.7450 no . .
Cl3 H24 3.0245 no . .
Cl3 H25 3.1787 no . .
Cl4 H8 3.2791 no . 1_554
Cl4 H65B 2.9018 no . 2_565
Cl4 H72A 3.2590 no . 2_665
O1 H5 2.4607 no . 2_566
O1 H65C 3.2948 no . 1_545
O1 H72A 3.3893 no . 1_445
O1 H72B 3.0089 no . 1_445
O1 H72C 3.1346 no . 1_445
O2 H65A 3.1308 no . 2_566
O2 H76A 2.9503 no . 2_556
O2 H76D 2.6650 no . 2_556
O2 H76E 3.3005 no . 1_455
O3 H29A 2.8657 no . 1_565
O3 H72A 3.2162 no . 1_455
O3 H72C 3.5286 no . 1_455
O3 H73C 3.4594 no . 1_565
O4 H45 2.7732 no . 2_665
O4 H60 2.8186 no . 2_675
O4 H61 2.9063 no . 2_675
O5 H36C 2.8115 no . 2_556
O5 H71 3.3166 no . 1_545
O6 H27 2.4900 no . 1_655
O6 H28 3.0046 no . 1_655
O6 H70 2.6450 no . 1_545
O6 H71 3.2174 no . 1_545
N1 H38 2.7003 no . 2_566
N1 H39 3.4228 no . 2_566
N1 H47 3.1754 no . 1_556
N1 H63 3.0478 no . 2_566
N1 H64 3.1421 no . 2_566
N2 H34 2.5556 no . 2_556
N2 H35 3.0180 no . 2_556
N2 H65A 3.1640 no . 2_566
N2 H65B 2.7204 no . 2_566
N2 H65C 3.3630 no . 2_566
N3 H11 2.8130 no . 2_666
N3 H28 3.5305 no . 2_566
N3 H73E 3.3493 no . 2_666
N3 H74A 3.0712 no . 2_666
N3 H74C 3.1964 no . 2_666
N4 H6 2.7072 no . 2_566
N4 H31 3.1445 no . 2_566
N4 H39 2.5725 no . .
N5 H3 2.4956 no . 1_554
N5 H42 2.4017 no . 2_665
N5 H44 3.3557 no . 2_665
N6 H2 3.2557 no . 2_666
N6 H8 2.7211 no . 2_666
N6 H9 2.7552 no . 2_666
N7 H29C 3.1530 no . 2_565
N7 H45 3.5640 no . 2_565
N7 H72C 3.5787 no . 2_675
N8 H5 3.0678 no . 2_566
N8 H29B 3.4435 no . .
N8 H29C 3.3963 no . .
N8 H47 3.2489 no . 2_565
N8 H48 2.9558 no . 2_565
C1 H47 3.2173 no . 1_556
C2 H41 3.0527 no . 2_666
C2 H47 3.0599 no . 1_556
C3 H41 3.2237 no . 2_666
C3 H42 3.5207 no . 2_666
C3 H47 3.0698 no . 1_556
C3 H48 3.2508 no . 1_556
C3 H73A 3.5752 no . 2_666
C3 H73D 3.0111 no . 2_666
C3 H73E 3.5578 no . 2_666
C3 H74A 3.0789 no . 2_666
C4 H27 3.5740 no . 2_566
C4 H47 3.2003 no . 1_556
C4 H48 3.0009 no . 1_556
C4 H73D 3.2724 no . 2_666
C4 H74A 3.2806 no . 2_666
C4 H74C 3.3429 no . 2_666
C5 H27 3.0431 no . 2_566
C5 H47 3.3353 no . 1_556
C6 H47 3.3513 no . 1_556
C9 H36B 3.4259 no . 2_556
C9 H76C 3.4513 no . 2_656
C9 H76F 3.1955 no . 2_656
C10 H36B 2.9567 no . 2_556
C10 H76F 3.2839 no . 2_656
C11 H36B 2.8748 no . 2_556
C11 H36C 3.0768 no . 2_556
C12 H36A 3.5763 no . 2_556
C12 H36B 3.2975 no . 2_556
C12 H36C 3.5952 no . 2_556
C17 H47 3.3903 no . 1_556
C17 H63 3.3951 no . 2_566
C18 H34 3.1761 no . 2_556
C18 H65B 3.2942 no . 2_566
C20 H11 3.5025 no . 2_666
C21 H39 3.1238 no . .
C23 H65C 3.5618 no . 1_545
C24 H36A 3.1924 no . 2_556
C24 H65C 3.4775 no . 1_545
C25 H65C 3.1164 no . 1_545
C26 H5 2.7740 no . 2_566
C26 H65C 2.8024 no . 1_545
C27 H5 2.8699 no . 2_566
C27 H65C 2.8811 no . 1_545
C27 H74C 3.5768 no . 1_455
C28 H65C 3.2569 no . 1_545
C29 H5 3.2436 no . 2_566
C29 H44 3.0216 no . .
C29 H72C 3.3977 no . 1_445
C31 H63 3.4117 no . 2_566
C32 H63 2.8594 no . 2_566
C32 H65A 3.4456 no . 2_566
C32 H76E 3.3606 no . 1_455
C33 H63 3.3704 no . 2_566
C33 H65A 3.0177 no . 2_566
C33 H76B 3.3547 no . 1_455
C33 H76D 3.4468 no . 2_556
C33 H76E 2.9504 no . 1_455
C34 H35 3.4163 no . 2_556
C34 H65A 3.4047 no . 2_566
C34 H76B 3.2531 no . 1_455
C34 H76E 3.1096 no . 1_455
C35 H34 3.5976 no . 2_556
C35 H35 3.5953 no . 2_556
C35 H76B 3.4442 no . 1_455
C36 H11 3.3659 no . 2_556
C36 H24 3.5707 no . 2_556
C36 H65A 3.5909 no . 2_566
C36 H73B 3.5476 no . 2_556
C36 H76A 3.3355 no . 2_556
C36 H76D 3.0481 no . 2_556
C37 H29B 3.2379 no . .
C38 H29B 3.1006 no . .
C39 H25 3.3918 no . .
C39 H29B 3.2203 no . .
C40 H25 3.0397 no . .
C40 H29B 3.4516 no . .
C41 H2 3.0026 no . 2_666
C41 H3 3.4342 no . 2_666
C41 H25 3.5308 no . .
C41 H29B 3.5764 no . .
C41 H73A 3.2490 no . .
C41 H73B 3.2849 no . .
C42 H2 3.4239 no . 2_666
C42 H3 3.3974 no . 2_666
C42 H29B 3.4670 no . .
C44 H29B 3.3397 no . .
C44 H29C 3.0550 no . .
C45 H29C 3.2852 no . .
C45 H68 3.3141 no . 2_665
C53 H3 3.2329 no . 1_554
C53 H42 3.5191 no . 2_665
C54 H9 3.4880 no . 2_666
C57 H47 3.4280 no . 2_565
C57 H48 3.5404 no . 2_565
C60 H68 3.3159 no . 2_675
C60 H73C 3.3294 no . 1_565
C60 H73F 3.5115 no . 1_565
C61 H29A 3.5943 no . 1_565
C61 H68 3.2752 no . 2_675
C61 H73C 2.8174 no . 1_565
C61 H73F 3.2924 no . 1_565
C62 H73C 3.1665 no . 1_565
C63 H32 3.0732 no . 2_566
C64 H32 3.1822 no . 2_566
C65 H35 3.5758 no . 1_565
C65 H72A 3.2994 no . 1_455
C68 H45 2.8641 no . 2_665
C68 H60 2.9028 no . 2_675
C68 H61 3.3731 no . 2_675
C69 H45 2.9917 no . 2_665
C69 H60 2.9397 no . 2_675
C70 H74B 3.4588 no . 1_565
C70 H74D 2.7760 no . 1_565
C71 H74B 3.3158 no . 1_565
C71 H74D 2.7546 no . 1_565
C73 H36C 3.3305 no . 2_556
C73 H41 3.0869 no . .
C74 H36C 3.4859 no . 2_556
C74 H71 3.5043 no . 1_545
C75 H27 3.5154 no . 1_655
C75 H28 3.4308 no . 1_655
C75 H70 3.4860 no . 1_545
C75 H71 3.2770 no . 1_545
C76 H28 3.5958 no . 1_655
H2 N6 3.2557 no . 2_666
H2 C41 3.0026 no . 2_666
H2 C42 3.4239 no . 2_666
H2 H41 2.4991 no . 2_666
H2 H42 3.2729 no . 2_666
H2 H47 3.4935 no . 1_556
H3 N5 2.4956 no . 1_556
H3 C41 3.4342 no . 2_666
H3 C42 3.3974 no . 2_666
H3 C53 3.2329 no . 1_556
H3 H41 2.8374 no . 2_666
H3 H42 2.7424 no . 2_666
H3 H47 3.5237 no . 1_556
H3 H48 3.2910 no . 1_556
H3 H67 3.3910 no . 1_556
H3 C73A 3.4402 no . 2_666
H3 H73A 3.0052 no . 2_666
H3 H73D 2.6609 no . 2_666
H3 H73E 3.3795 no . 2_666
H3 H74A 3.1082 no . 2_666
H5 O1 2.4607 no . 2_566
H5 N8 3.0678 no . 2_566
H5 C26 2.7740 no . 2_566
H5 C27 2.8699 no . 2_566
H5 C29 3.2436 no . 2_566
H5 H27 2.6783 no . 2_566
H5 H29B 3.1573 no . 2_566
H5 H29C 3.4610 no . 2_566
H6 N4 2.7072 no . 2_566
H8 Cl4 3.2791 no . 1_556
H8 N6 2.7211 no . 2_666
H9 N6 2.7552 no . 2_666
H9 C54 3.4880 no . 2_666
H9 H76C 2.9755 no . 2_656
H9 H76F 2.8402 no . 2_656
H11 Cl3 3.5900 no . .
H11 Cl3 3.4029 no . 2_666
H11 N3 2.8130 no . 2_666
H11 C20 3.5025 no . 2_666
H11 C36 3.3659 no . 2_556
H11 H36B 3.1052 no . 2_556
H11 H36C 2.8243 no . 2_556
H12 Cl3 2.7450 no . .
H24 Cl3 3.0245 no . .
H24 C36 3.5707 no . 2_556
H24 H36A 2.7504 no . 2_556
H25 Cl3 3.1787 no . .
H25 C39 3.3918 no . .
H25 C40 3.0397 no . .
H25 C41 3.5308 no . .
H25 H39 3.5691 no . .
H25 H65C 3.5876 no . 1_545
H25 H73B 3.2801 no . .
H27 O6 2.4900 no . 1_455
H27 C4 3.5740 no . 2_566
H27 C5 3.0431 no . 2_566
H27 C75 3.5154 no . 1_455
H27 H5 2.6783 no . 2_566
H27 H65C 3.2465 no . 1_545
H27 H70 3.5107 no . 1_445
H27 H72B 3.2387 no . 1_445
H27 O6A 3.1523 no . 1_455
H27 C74A 3.5738 no . 1_455
H27 H74C 2.7591 no . 1_455
H27 H74D 3.5731 no . 1_455
H28 O6 3.0046 no . 1_455
H28 N3 3.5305 no . 2_566
H28 C75 3.4308 no . 1_455
H28 C76 3.5958 no . 1_455
H28 O6A 3.1391 no . 1_455
H28 C75A 3.5039 no . 1_455
H28 H76B 2.9027 no . 1_455
H28 H74C 3.5282 no . 1_455
H29A O3 2.8657 no . 1_545
H29A C61 3.5943 no . 1_545
H29A H44 3.0483 no . .
H29A H61 2.9002 no . 1_545
H29A H72C 3.4669 no . 1_445
H29A H73C 3.5592 no . .
H29B N8 3.4435 no . .
H29B C37 3.2379 no . .
H29B C38 3.1006 no . .
H29B C39 3.2203 no . .
H29B C40 3.4516 no . .
H29B C41 3.5764 no . .
H29B C42 3.4670 no . .
H29B C44 3.3397 no . .
H29B H5 3.1573 no . 2_566
H29B H38 3.4711 no . .
H29B H44 2.7472 no . .
H29C N7 3.1530 no . 2_565
H29C N8 3.3963 no . .
H29C C44 3.0550 no . .
H29C C45 3.2852 no . .
H29C H5 3.4610 no . 2_566
H29C H44 2.7628 no . .
H29C H45 3.1757 no . .
H29C H72B 3.5762 no . 1_445
H29C H72C 3.0255 no . 1_445
H31 Cl2 3.3300 no . 1_455
H31 N4 3.1445 no . 2_566
H31 H39 2.9909 no . 2_566
H31 H63 3.5950 no . 2_566
H32 Cl2 2.9316 no . 1_455
H32 C63 3.0732 no . 2_566
H32 C64 3.1822 no . 2_566
H32 H63 2.6679 no . 2_566
H32 H64 2.8816 no . 2_566
H32 H76F 3.5710 no . 2_556
H34 N2 2.5556 no . 2_556
H34 C18 3.1761 no . 2_556
H34 C35 3.5976 no . 2_556
H34 H35 3.1493 no . 2_556
H34 H76B 3.5735 no . 1_455
H34 H76E 3.3694 no . 1_455
H35 N2 3.0180 no . 2_556
H35 C34 3.4163 no . 2_556
H35 C35 3.5953 no . 2_556
H35 C65 3.5758 no . 1_545
H35 H34 3.1493 no . 2_556
H35 H35 3.4767 no . 2_556
H35 H65A 3.2535 no . 1_545
H35 H65C 3.1005 no . 1_545
H36A C12 3.5763 no . 2_556
H36A C24 3.1924 no . 2_556
H36A H24 2.7504 no . 2_556
H36A H65A 3.0814 no . 2_566
H36B C9 3.4259 no . 2_556
H36B C10 2.9567 no . 2_556
H36B C11 2.8748 no . 2_556
H36B C12 3.2975 no . 2_556
H36B H11 3.1052 no . 2_556
H36B C76A 3.5674 no . 1_455
H36B H76A 3.3296 no . 2_556
H36B H76D 2.9428 no . 2_556
H36B H76E 3.0687 no . 1_455
H36B H76F 3.1628 no . 1_455
H36C O5 2.8115 no . 2_556
H36C C11 3.0768 no . 2_556
H36C C12 3.5952 no . 2_556
H36C C73 3.3305 no . 2_556
H36C C74 3.4859 no . 2_556
H36C H11 2.8243 no . 2_556
H36C O5A 3.0181 no . 2_556
H36C H73B 2.7210 no . 2_556
H36C H73C 3.3676 no . 2_556
H36C H76A 3.1235 no . 2_556
H36C H73E 3.1846 no . 2_556
H36C H73F 3.5465 no . 2_556
H36C H76D 2.9776 no . 2_556
H38 N1 2.7003 no . 2_566
H38 H29B 3.4711 no . .
H39 Cl2 3.5700 no . 2_666
H39 N1 3.4228 no . 2_566
H39 N4 2.5725 no . .
H39 C21 3.1238 no . .
H39 H25 3.5691 no . .
H39 H31 2.9909 no . 2_566
H41 C2 3.0527 no . 2_666
H41 C3 3.2237 no . 2_666
H41 C73 3.0869 no . .
H41 H2 2.4991 no . 2_666
H41 H3 2.8374 no . 2_666
H41 C73A 3.4836 no . .
H41 H73A 2.6659 no . .
H41 H73B 2.6612 no . .
H41 H73D 3.3600 no . .
H41 H73E 2.7867 no . .
H41 H74A 3.3682 no . .
H42 N5 2.4017 no . 2_665
H42 C3 3.5207 no . 2_666
H42 C53 3.5191 no . 2_665
H42 H2 3.2729 no . 2_666
H42 H3 2.7424 no . 2_666
H42 H73A 3.4776 no . .
H44 N5 3.3557 no . 2_665
H44 C29 3.0216 no . .
H44 H29A 3.0483 no . .
H44 H29B 2.7472 no . .
H44 H29C 2.7628 no . .
H44 H68 3.3872 no . 2_665
H45 O4 2.7732 no . 2_665
H45 N7 3.5640 no . 2_565
H45 C68 2.8641 no . 2_665
H45 C69 2.9917 no . 2_665
H45 H29C 3.1757 no . .
H45 H68 2.6118 no . 2_665
H47 N1 3.1754 no . 1_554
H47 N8 3.2489 no . 2_565
H47 C1 3.2173 no . 1_554
H47 C2 3.0599 no . 1_554
H47 C3 3.0698 no . 1_554
H47 C4 3.2003 no . 1_554
H47 C5 3.3353 no . 1_554
H47 C6 3.3513 no . 1_554
H47 C17 3.3903 no . 1_554
H47 C57 3.4280 no . 2_565
H47 H2 3.4935 no . 1_554
H47 H3 3.5237 no . 1_554
H48 Cl1 2.9600 no . 1_554
H48 N8 2.9558 no . 2_565
H48 C3 3.2508 no . 1_554
H48 C4 3.0009 no . 1_554
H48 C57 3.5404 no . 2_565
H48 H3 3.2910 no . 1_554
H60 O4 2.8186 no . 2_675
H60 C68 2.9028 no . 2_675
H60 C69 2.9397 no . 2_675
H60 H68 2.7287 no . 2_675
H61 O4 2.9063 no . 2_675
H61 C68 3.3731 no . 2_675
H61 H29A 2.9002 no . 1_565
H61 H68 2.6571 no . 2_675
H61 H73A 3.5493 no . 1_565
H61 H73C 2.8007 no . 1_565
H61 H73F 3.3159 no . 1_565
H63 N1 3.0478 no . 2_566
H63 C17 3.3951 no . 2_566
H63 C31 3.4117 no . 2_566
H63 C32 2.8594 no . 2_566
H63 C33 3.3704 no . 2_566
H63 H31 3.5950 no . 2_566
H63 H32 2.6679 no . 2_566
H64 N1 3.1421 no . 2_566
H64 H32 2.8816 no . 2_566
H65A O2 3.1308 no . 2_566
H65A N2 3.1640 no . 2_566
H65A C32 3.4456 no . 2_566
H65A C33 3.0177 no . 2_566
H65A C34 3.4047 no . 2_566
H65A C36 3.5909 no . 2_566
H65A H35 3.2535 no . 1_565
H65A H36A 3.0814 no . 2_566
H65B Cl4 2.9018 no . 2_565
H65B N2 2.7204 no . 2_566
H65B C18 3.2942 no . 2_566
H65B H72A 3.0571 no . 1_455
H65C O1 3.2948 no . 1_565
H65C N2 3.3630 no . 2_566
H65C C23 3.5618 no . 1_565
H65C C24 3.4775 no . 1_565
H65C C25 3.1164 no . 1_565
H65C C26 2.8024 no . 1_565
H65C C27 2.8811 no . 1_565
H65C C28 3.2569 no . 1_565
H65C H25 3.5876 no . 1_565
H65C H27 3.2465 no . 1_565
H65C H35 3.1005 no . 1_565
H65C H72A 3.1087 no . 1_455
H67 Cl1 2.8951 no . 1_554
H67 H3 3.3910 no . 1_554
H67 H73D 3.2763 no . 2_665
H68 C45 3.3141 no . 2_665
H68 C60 3.3159 no . 2_675
H68 C61 3.2752 no . 2_675
H68 H44 3.3872 no . 2_665
H68 H45 2.6118 no . 2_665
H68 H60 2.7287 no . 2_675
H68 H61 2.6571 no . 2_675
H68 H73A 3.1211 no . 2_665
H68 H73C 3.5316 no . 2_665
H68 H73D 3.4193 no . 2_665
H68 H73F 3.5514 no . 2_665
H70 O6 2.6450 no . 1_565
H70 C75 3.4860 no . 1_565
H70 H27 3.5107 no . 1_665
H70 O6A 2.9429 no . 1_565
H70 C74A 3.2148 no . 1_565
H70 H74B 3.1164 no . 1_565
H70 H74C 3.3481 no . 1_565
H70 H74D 2.3150 no . 1_565
H71 O5 3.3166 no . 1_565
H71 O6 3.2174 no . 1_565
H71 C74 3.5043 no . 1_565
H71 C75 3.2770 no . 1_565
H71 O5A 3.2500 no . 1_565
H71 O6A 3.2253 no . 1_565
H71 C74A 3.0724 no . 1_565
H71 C75A 3.3877 no . 1_565
H71 H76C 3.5872 no . 1_565
H71 H73F 3.3580 no . 1_565
H71 H74B 2.8324 no . 1_565
H71 H74D 2.2582 no . 1_565
H72A Cl4 3.2590 no . 2_665
H72A O1 3.3893 no . 1_665
H72A O3 3.2162 no . 1_655
H72A C65 3.2994 no . 1_655
H72A H65B 3.0571 no . 1_655
H72A H65C 3.1087 no . 1_655
H72B Cl1 3.1119 no . 2_676
H72B O1 3.0089 no . 1_665
H72B H27 3.2387 no . 1_665
H72B H29C 3.5762 no . 1_665
H72C O1 3.1346 no . 1_665
H72C O3 3.5286 no . 1_655
H72C N7 3.5787 no . 2_675
H72C C29 3.3977 no . 1_665
H72C H29A 3.4669 no . 1_665
H72C H29C 3.0255 no . 1_665
O5A H36C 3.0181 no . 2_556
O5A H71 3.2500 no . 1_545
O6A H27 3.1523 no . 1_655
O6A H28 3.1391 no . 1_655
O6A H70 2.9429 no . 1_545
O6A H71 3.2253 no . 1_545
C73A H3 3.4402 no . 2_666
C73A H41 3.4836 no . .
C74A H27 3.5738 no . 1_655
C74A H70 3.2148 no . 1_545
C74A H71 3.0724 no . 1_545
C75A H28 3.5039 no . 1_655
C75A H71 3.3877 no . 1_545
C76A H36B 3.5674 no . 1_655
C76A H76D 3.0853 no . 2_656
C76A H76E 3.4997 no . 2_656
H73A C3 3.5752 no . 2_666
H73A C41 3.2490 no . .
H73A H3 3.0052 no . 2_666
H73A H41 2.6659 no . .
H73A H42 3.4776 no . .
H73A H61 3.5493 no . 1_545
H73A H68 3.1211 no . 2_665
H73B C36 3.5476 no . 2_556
H73B C41 3.2849 no . .
H73B H25 3.2801 no . .
H73B H36C 2.7210 no . 2_556
H73B H41 2.6612 no . .
H73C O3 3.4594 no . 1_545
H73C C60 3.3294 no . 1_545
H73C C61 2.8174 no . 1_545
H73C C62 3.1665 no . 1_545
H73C H29A 3.5592 no . .
H73C H36C 3.3676 no . 2_556
H73C H61 2.8007 no . 1_545
H73C H68 3.5316 no . 2_665
H76A O2 2.9503 no . 2_556
H76A C36 3.3355 no . 2_556
H76A H36B 3.3296 no . 2_556
H76A H36C 3.1235 no . 2_556
H76B C33 3.3547 no . 1_655
H76B C34 3.2531 no . 1_655
H76B C35 3.4442 no . 1_655
H76B H28 2.9027 no . 1_655
H76B H34 3.5735 no . 1_655
H76C C9 3.4513 no . 2_656
H76C H9 2.9755 no . 2_656
H76C H71 3.5872 no . 1_545
H73D Cl1 3.2726 no . 2_666
H73D C3 3.0111 no . 2_666
H73D C4 3.2724 no . 2_666
H73D H3 2.6609 no . 2_666
H73D H41 3.3600 no . .
H73D H67 3.2763 no . 2_665
H73D H68 3.4193 no . 2_665
H73E N3 3.3493 no . 2_666
H73E C3 3.5578 no . 2_666
H73E H3 3.3795 no . 2_666
H73E H36C 3.1846 no . 2_556
H73E H41 2.7867 no . .
H73F C60 3.5115 no . 1_545
H73F C61 3.2924 no . 1_545
H73F H36C 3.5465 no . 2_556
H73F H61 3.3159 no . 1_545
H73F H68 3.5514 no . 2_665
H73F H71 3.3580 no . 1_545
H76D O2 2.6650 no . 2_556
H76D C33 3.4468 no . 2_556
H76D C36 3.0481 no . 2_556
H76D H36B 2.9428 no . 2_556
H76D H36C 2.9776 no . 2_556
H76D C76A 3.0853 no . 2_656
H76D H76D 2.8032 no . 2_656
H76D H76E 2.8329 no . 2_656
H76D H76F 3.1032 no . 2_656
H76E Cl2 3.5715 no . .
H76E O2 3.3005 no . 1_655
H76E C32 3.3606 no . 1_655
H76E C33 2.9504 no . 1_655
H76E C34 3.1096 no . 1_655
H76E H34 3.3694 no . 1_655
H76E H36B 3.0687 no . 1_655
H76E C76A 3.4997 no . 2_656
H76E H76D 2.8329 no . 2_656
H76E H76F 3.5155 no . 2_656
H76F Cl2 3.0093 no . 2_656
H76F C9 3.1955 no . 2_656
H76F C10 3.2839 no . 2_656
H76F H9 2.8402 no . 2_656
H76F H32 3.5710 no . 2_556
H76F H36B 3.1628 no . 1_655
H76F H76D 3.1032 no . 2_656
H76F H76E 3.5155 no . 2_656
H74A N3 3.0712 no . 2_666
H74A C3 3.0789 no . 2_666
H74A C4 3.2806 no . 2_666
H74A H3 3.1082 no . 2_666
H74A H41 3.3682 no . .
H74B C70 3.4588 no . 1_545
H74B C71 3.3158 no . 1_545
H74B H70 3.1164 no . 1_545
H74B H71 2.8324 no . 1_545
H74C N3 3.1964 no . 2_666
H74C C4 3.3429 no . 2_666
H74C C27 3.5768 no . 1_655
H74C H27 2.7591 no . 1_655
H74C H28 3.5282 no . 1_655
H74C H70 3.3481 no . 1_545
H74D C70 2.7760 no . 1_545
H74D C71 2.7546 no . 1_545
H74D H27 3.5731 no . 1_655
H74D H70 2.3150 no . 1_545
H74D H71 2.2582 no . 1_545

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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 937946'

data_ydkr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H44 Cl4 O4'
_chemical_formula_weight         970.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.9572(3)
_cell_length_b                   8.7817(2)
_cell_length_c                   16.7713(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.2657(12)
_cell_angle_gamma                90.00
_cell_volume                     2349.61(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    2.690
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6577
_exptl_absorpt_correction_T_max  0.8773
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26028
_diffrn_reflns_av_R_equivalents  0.0587
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.78
_diffrn_reflns_theta_max         68.23
_reflns_number_total             4305
_reflns_number_gt                3287
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.0865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4305
_refine_ls_number_parameters     309
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1171
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl -0.45668(4) 0.67333(7) 0.82603(4) 0.0609(2) Uani 1 1 d . . .
Cl2 Cl 0.12196(4) 0.60678(8) 0.54815(3) 0.0626(2) Uani 1 1 d . . .
O1 O 0.18993(10) 0.40248(16) 0.74034(9) 0.0495(4) Uani 1 1 d . . .
O2 O -0.32761(9) 0.40863(16) 1.02583(8) 0.0445(4) Uani 1 1 d . . .
C1 C -0.25149(13) 0.2092(2) 0.95569(12) 0.0370(5) Uani 1 1 d . . .
H9 H -0.3012 0.1716 0.9305 0.044 Uiso 1 1 calc R . .
C2 C 0.02041(13) 0.3346(2) 0.87746(12) 0.0363(5) Uani 1 1 d . . .
H10 H -0.0291 0.3856 0.8930 0.044 Uiso 1 1 calc R . .
C3 C -0.03690(13) 0.7559(2) 0.75400(11) 0.0368(5) Uani 1 1 d . . .
C4 C -0.17485(12) 0.1387(2) 0.94275(12) 0.0353(5) Uani 1 1 d . . .
H11 H -0.1728 0.0537 0.9078 0.042 Uiso 1 1 calc R . .
C5 C 0.07166(13) 0.4016(2) 0.82198(12) 0.0393(5) Uani 1 1 d . . .
H12 H 0.0573 0.4985 0.8005 0.047 Uiso 1 1 calc R . .
C6 C 0.14307(14) 0.3294(2) 0.79757(12) 0.0374(5) Uani 1 1 d . . .
C7 C -0.18134(13) 0.3897(2) 1.04085(12) 0.0393(5) Uani 1 1 d . . .
H13 H -0.1831 0.4776 1.0738 0.047 Uiso 1 1 calc R . .
C8 C -0.10127(13) 0.1893(2) 0.97968(11) 0.0329(5) Uani 1 1 d . . .
C9 C 0.11451(13) 0.1258(2) 0.88735(12) 0.0404(5) Uani 1 1 d . . .
H14 H 0.1307 0.0314 0.9107 0.049 Uiso 1 1 calc R . .
C10 C -0.17808(14) 0.7654(2) 0.82433(12) 0.0372(5) Uani 1 1 d . . .
C11 C -0.08701(13) 0.7989(2) 0.82440(12) 0.0356(5) Uani 1 1 d . . .
C12 C -0.01719(12) 0.1102(2) 0.96808(11) 0.0315(5) Uani 1 1 d . . .
C13 C 0.04032(13) 0.1936(2) 0.91097(11) 0.0333(5) Uani 1 1 d . . .
C14 C -0.25458(13) 0.3337(2) 1.00537(12) 0.0371(5) Uani 1 1 d . . .
C15 C -0.05252(12) -0.1354(2) 0.88826(12) 0.0347(5) Uani 1 1 d . . .
C16 C -0.21545(14) 0.7036(2) 0.89086(13) 0.0429(6) Uani 1 1 d . . .
H1 H -0.1817 0.6799 0.9366 0.051 Uiso 1 1 calc R . .
C17 C -0.01332(15) 0.5883(3) 0.64212(12) 0.0454(6) Uani 1 1 d . . .
H2 H -0.0305 0.5047 0.6097 0.054 Uiso 1 1 calc R . .
C18 C 0.08552(15) 0.7876(3) 0.67292(13) 0.0466(6) Uani 1 1 d . . .
H3 H 0.1356 0.8408 0.6611 0.056 Uiso 1 1 calc R . .
C19 C 0.16549(14) 0.1909(2) 0.83116(13) 0.0437(6) Uani 1 1 d . . .
H15 H 0.2154 0.1411 0.8157 0.052 Uiso 1 1 calc R . .
C20 C -0.22973(14) 0.8000(2) 0.75816(12) 0.0422(5) Uani 1 1 d . . .
H4 H -0.2056 0.8429 0.7120 0.051 Uiso 1 1 calc R . .
C21 C -0.06169(14) 0.6343(2) 0.70496(12) 0.0405(5) Uani 1 1 d . . .
H5 H -0.1126 0.5825 0.7151 0.049 Uiso 1 1 calc R . .
C22 C -0.30065(14) 0.6759(2) 0.89219(14) 0.0475(6) Uani 1 1 d . . .
H6 H -0.3254 0.6340 0.9383 0.057 Uiso 1 1 calc R . .
C23 C 0.03699(14) 0.8319(2) 0.73634(13) 0.0408(5) Uani 1 1 d . . .
H7 H 0.0544 0.9158 0.7684 0.049 Uiso 1 1 calc R . .
C24 C -0.40350(14) 0.3503(3) 0.99510(15) 0.0533(6) Uani 1 1 d . . .
H17 H -0.4047 0.3598 0.9369 0.080 Uiso 1 1 calc R . .
H18 H -0.4503 0.4076 1.0171 0.080 Uiso 1 1 calc R . .
H19 H -0.4085 0.2427 1.0098 0.080 Uiso 1 1 calc R . .
C25 C 0.23190(15) 0.3079(3) 0.68657(13) 0.0498(6) Uani 1 1 d . . .
H20 H 0.2814 0.2634 0.7132 0.075 Uiso 1 1 calc R . .
H21 H 0.2494 0.3681 0.6406 0.075 Uiso 1 1 calc R . .
H22 H 0.1942 0.2263 0.6684 0.075 Uiso 1 1 calc R . .
C26 C -0.34955(14) 0.7102(2) 0.82499(14) 0.0458(6) Uani 1 1 d . . .
C27 C -0.10636(13) 0.3177(2) 1.02824(12) 0.0376(5) Uani 1 1 d . . .
H16 H -0.0568 0.3563 1.0532 0.045 Uiso 1 1 calc R . .
C28 C 0.05967(15) 0.6642(3) 0.62695(13) 0.0453(6) Uani 1 1 d . . .
C29 C -0.31468(14) 0.7733(3) 0.75852(13) 0.0459(6) Uani 1 1 d . . .
H8 H -0.3488 0.7981 0.7133 0.055 Uiso 1 1 calc R . .
C30 C -0.02450(12) -0.0625(2) 0.95057(11) 0.0312(5) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C26 1.740(2) . ?
Cl2 C28 1.746(2) . ?
O1 C6 1.387(2) . ?
O1 C25 1.406(2) . ?
O2 C14 1.388(2) . ?
O2 C24 1.402(3) . ?
C1 C14 1.377(3) . ?
C1 C4 1.392(3) . ?
C2 C5 1.384(3) . ?
C2 C13 1.394(3) . ?
C3 C23 1.393(3) . ?
C3 C21 1.400(3) . ?
C3 C11 1.489(3) . ?
C4 C8 1.388(3) . ?
C5 C6 1.375(3) . ?
C6 C19 1.384(3) . ?
C7 C27 1.374(3) . ?
C7 C14 1.389(3) . ?
C8 C27 1.394(3) . ?
C8 C12 1.527(3) . ?
C9 C19 1.382(3) . ?
C9 C13 1.391(3) . ?
C10 C16 1.387(3) . ?
C10 C20 1.401(3) . ?
C10 C11 1.483(3) . ?
C11 C15 1.326(3) 1_565 ?
C12 C13 1.528(3) . ?
C12 C30 1.548(3) . ?
C12 C30 1.562(3) 3_557 ?
C15 C30 1.297(3) . ?
C15 C11 1.326(3) 1_545 ?
C16 C22 1.382(3) . ?
C17 C28 1.371(3) . ?
C17 C21 1.381(3) . ?
C18 C23 1.385(3) . ?
C18 C28 1.387(3) . ?
C20 C29 1.376(3) . ?
C22 C26 1.390(3) . ?
C26 C29 1.373(3) . ?
C30 C12 1.562(3) 3_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 O1 C25 116.23(16) . . ?
C14 O2 C24 117.32(17) . . ?
C14 C1 C4 119.4(2) . . ?
C5 C2 C13 121.07(19) . . ?
C23 C3 C21 118.07(19) . . ?
C23 C3 C11 121.26(18) . . ?
C21 C3 C11 120.6(2) . . ?
C8 C4 C1 121.68(19) . . ?
C6 C5 C2 120.68(19) . . ?
C5 C6 C19 119.53(19) . . ?
C5 C6 O1 117.10(18) . . ?
C19 C6 O1 123.36(19) . . ?
C27 C7 C14 119.91(19) . . ?
C4 C8 C27 117.38(18) . . ?
C4 C8 C12 122.29(17) . . ?
C27 C8 C12 120.33(18) . . ?
C19 C9 C13 122.3(2) . . ?
C16 C10 C20 117.8(2) . . ?
C16 C10 C11 121.04(19) . . ?
C20 C10 C11 121.14(19) . . ?
C15 C11 C10 118.44(18) 1_565 . ?
C15 C11 C3 122.0(2) 1_565 . ?
C10 C11 C3 119.52(17) . . ?
C8 C12 C13 113.79(16) . . ?
C8 C12 C30 114.01(16) . . ?
C13 C12 C30 113.21(15) . . ?
C8 C12 C30 111.68(15) . 3_557 ?
C13 C12 C30 115.22(15) . 3_557 ?
C30 C12 C30 86.08(15) . 3_557 ?
C9 C13 C2 116.96(19) . . ?
C9 C13 C12 120.03(17) . . ?
C2 C13 C12 122.95(18) . . ?
C1 C14 O2 124.6(2) . . ?
C1 C14 C7 119.94(19) . . ?
O2 C14 C7 115.43(18) . . ?
C30 C15 C11 174.7(2) . 1_545 ?
C22 C16 C10 121.5(2) . . ?
C28 C17 C21 119.4(2) . . ?
C23 C18 C28 118.8(2) . . ?
C9 C19 C6 119.4(2) . . ?
C29 C20 C10 121.5(2) . . ?
C17 C21 C3 121.1(2) . . ?
C16 C22 C26 118.9(2) . . ?
C18 C23 C3 121.3(2) . . ?
C29 C26 C22 121.0(2) . . ?
C29 C26 Cl1 119.93(18) . . ?
C22 C26 Cl1 119.04(18) . . ?
C7 C27 C8 121.6(2) . . ?
C17 C28 C18 121.4(2) . . ?
C17 C28 Cl2 120.01(18) . . ?
C18 C28 Cl2 118.63(19) . . ?
C26 C29 C20 119.3(2) . . ?
C15 C30 C12 131.28(19) . . ?
C15 C30 C12 134.74(19) . 3_557 ?
C12 C30 C12 93.92(15) . 3_557 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 C1 C4 C8 1.0(3) . . . . ?
C13 C2 C5 C6 1.0(3) . . . . ?
C2 C5 C6 C19 -2.5(3) . . . . ?
C2 C5 C6 O1 178.47(18) . . . . ?
C25 O1 C6 C5 -147.3(2) . . . . ?
C25 O1 C6 C19 33.7(3) . . . . ?
C1 C4 C8 C27 -2.3(3) . . . . ?
C1 C4 C8 C12 178.08(17) . . . . ?
C16 C10 C11 C15 -43.5(3) . . . 1_565 ?
C20 C10 C11 C15 134.3(2) . . . 1_565 ?
C16 C10 C11 C3 135.6(2) . . . . ?
C20 C10 C11 C3 -46.7(3) . . . . ?
C23 C3 C11 C15 -26.1(3) . . . 1_565 ?
C21 C3 C11 C15 151.9(2) . . . 1_565 ?
C23 C3 C11 C10 154.90(19) . . . . ?
C21 C3 C11 C10 -27.0(3) . . . . ?
C4 C8 C12 C13 102.9(2) . . . . ?
C27 C8 C12 C13 -76.7(2) . . . . ?
C4 C8 C12 C30 -29.0(3) . . . . ?
C27 C8 C12 C30 151.37(18) . . . . ?
C4 C8 C12 C30 -124.6(2) . . . 3_557 ?
C27 C8 C12 C30 55.8(2) . . . 3_557 ?
C19 C9 C13 C2 -2.3(3) . . . . ?
C19 C9 C13 C12 174.89(19) . . . . ?
C5 C2 C13 C9 1.4(3) . . . . ?
C5 C2 C13 C12 -175.72(18) . . . . ?
C8 C12 C13 C9 -172.31(17) . . . . ?
C30 C12 C13 C9 -40.0(3) . . . . ?
C30 C12 C13 C9 56.9(2) 3_557 . . . ?
C8 C12 C13 C2 4.7(3) . . . . ?
C30 C12 C13 C2 136.97(19) . . . . ?
C30 C12 C13 C2 -126.1(2) 3_557 . . . ?
C4 C1 C14 O2 -176.69(18) . . . . ?
C4 C1 C14 C7 1.2(3) . . . . ?
C24 O2 C14 C1 1.7(3) . . . . ?
C24 O2 C14 C7 -176.32(18) . . . . ?
C27 C7 C14 C1 -2.0(3) . . . . ?
C27 C7 C14 O2 176.08(18) . . . . ?
C20 C10 C16 C22 0.4(3) . . . . ?
C11 C10 C16 C22 178.22(18) . . . . ?
C13 C9 C19 C6 0.9(3) . . . . ?
C5 C6 C19 C9 1.6(3) . . . . ?
O1 C6 C19 C9 -179.44(19) . . . . ?
C16 C10 C20 C29 -0.3(3) . . . . ?
C11 C10 C20 C29 -178.14(18) . . . . ?
C28 C17 C21 C3 -0.8(3) . . . . ?
C23 C3 C21 C17 1.7(3) . . . . ?
C11 C3 C21 C17 -176.47(19) . . . . ?
C10 C16 C22 C26 0.3(3) . . . . ?
C28 C18 C23 C3 -0.5(3) . . . . ?
C21 C3 C23 C18 -1.0(3) . . . . ?
C11 C3 C23 C18 177.12(19) . . . . ?
C16 C22 C26 C29 -1.1(3) . . . . ?
C16 C22 C26 Cl1 179.24(16) . . . . ?
C14 C7 C27 C8 0.6(3) . . . . ?
C4 C8 C27 C7 1.5(3) . . . . ?
C12 C8 C27 C7 -178.88(18) . . . . ?
C21 C17 C28 C18 -0.7(3) . . . . ?
C21 C17 C28 Cl2 179.57(16) . . . . ?
C23 C18 C28 C17 1.4(3) . . . . ?
C23 C18 C28 Cl2 -178.92(16) . . . . ?
C22 C26 C29 C20 1.2(3) . . . . ?
Cl1 C26 C29 C20 -179.17(16) . . . . ?
C10 C20 C29 C26 -0.5(3) . . . . ?
C11 C15 C30 C12 -44(2) 1_545 . . . ?
C11 C15 C30 C12 139(2) 1_545 . . 3_557 ?
C8 C12 C30 C15 70.5(3) . . . . ?
C13 C12 C30 C15 -61.7(3) . . . . ?
C30 C12 C30 C15 -177.5(3) 3_557 . . . ?
C8 C12 C30 C12 -112.01(18) . . . 3_557 ?
C13 C12 C30 C12 115.81(18) . . . 3_557 ?
C30 C12 C30 C12 0.0 3_557 . . 3_557 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.23
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.046
_database_code_depnum_ccdc_archive 'CCDC 937947'

data_ydkr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H21 Cl2 N3 O3'
_chemical_formula_weight         614.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.4477(18)
_cell_length_b                   10.8997(6)
_cell_length_c                   23.5205(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.339(3)
_cell_angle_gamma                90.00
_cell_volume                     7215.9(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    117(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    1.903
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5991
_exptl_absorpt_correction_T_max  0.8944
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      117(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38808
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         68.24
_reflns_number_total             6596
_reflns_number_gt                2875
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1442P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6596
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0839
_refine_ls_wR_factor_ref         0.2747
_refine_ls_wR_factor_gt          0.2156
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.77425(5) 0.10733(12) 0.18386(6) 0.0901(5) Uani 1 1 d . . .
Cl2 Cl 1.08374(6) -0.14101(15) 0.44355(9) 0.1241(7) Uani 1 1 d . . .
O1 O 0.85624(12) -0.5215(3) 0.24027(12) 0.0771(10) Uani 1 1 d . . .
O4 O 0.81209(11) 0.0228(3) 0.54431(13) 0.0681(9) Uani 1 1 d . . .
N5 N 0.83753(17) 0.1634(4) 0.40932(18) 0.0817(13) Uani 1 1 d . . .
C44 C 0.87020(15) -0.1961(4) 0.38331(17) 0.0529(10) Uani 1 1 d . . .
C2 C 0.82792(15) -0.0554(4) 0.5154(2) 0.0594(11) Uani 1 1 d . . .
C45 C 0.84818(18) -0.1107(4) 0.33477(19) 0.0601(11) Uani 1 1 d . . .
C3 C 0.85785(16) -0.3288(4) 0.36737(18) 0.0589(11) Uani 1 1 d . . .
O3 O 0.82108(15) -0.7037(3) 0.64957(14) 0.0901(11) Uani 1 1 d . . .
C4 C 0.83764(16) -0.1934(4) 0.53569(17) 0.0585(11) Uani 1 1 d . . .
C5 C 0.85045(15) -0.4160(4) 0.41050(18) 0.0567(11) Uani 1 1 d . . .
C6 C 0.84831(16) -0.3780(4) 0.46909(18) 0.0568(11) Uani 1 1 d . . .
C43 C 0.84173(16) -0.4691(4) 0.51386(18) 0.0577(11) Uani 1 1 d . . .
C7 C 0.84708(15) -0.5408(4) 0.39548(19) 0.0616(12) Uani 1 1 d . . .
H9 H 0.8438 -0.5997 0.4244 0.074 Uiso 1 1 calc R . .
C8 C 0.84947(16) -0.2552(4) 0.48145(17) 0.0564(11) Uani 1 1 d . . .
C9 C 0.92545(18) -0.1837(4) 0.39720(19) 0.0649(12) Uani 1 1 d . . .
C10 C 0.85891(18) -0.3697(4) 0.3123(2) 0.0688(13) Uani 1 1 d . . .
H10 H 0.8633 -0.3119 0.2833 0.083 Uiso 1 1 calc R . .
C11 C 0.87748(19) -0.1888(4) 0.5833(2) 0.0654(13) Uani 1 1 d . . .
N4 N 0.90829(16) -0.1805(4) 0.6197(2) 0.0839(13) Uani 1 1 d . . .
C13 C 0.80097(18) -0.5416(4) 0.5097(2) 0.0667(13) Uani 1 1 d . . .
H12 H 0.7785 -0.5375 0.4757 0.080 Uiso 1 1 calc R . .
C15 C 0.99496(18) -0.0553(4) 0.4275(2) 0.0712(13) Uani 1 1 d . . .
H1 H 1.0083 0.0231 0.4372 0.085 Uiso 1 1 calc R . .
C16 C 0.79938(19) -0.0924(4) 0.3263(2) 0.0676(13) Uani 1 1 d . . .
H2 H 0.7810 -0.1287 0.3525 0.081 Uiso 1 1 calc R . .
C17 C 0.85383(17) -0.4918(4) 0.29802(19) 0.0668(12) Uani 1 1 d . . .
C19 C 0.84157(16) -0.0491(4) 0.45834(19) 0.0600(12) Uani 1 1 d . . .
C20 C 0.85311(16) -0.1622(4) 0.43896(18) 0.0579(11) Uani 1 1 d . . .
C21 C 0.86742(19) -0.5587(4) 0.6079(2) 0.0723(14) Uani 1 1 d . . .
H13 H 0.8906 -0.5661 0.6411 0.087 Uiso 1 1 calc R . .
C22 C 0.77648(19) -0.0236(4) 0.2812(2) 0.0696(13) Uani 1 1 d . . .
H3 H 0.7431 -0.0110 0.2770 0.084 Uiso 1 1 calc R . .
C23 C 0.94602(18) -0.0693(4) 0.4132(2) 0.0706(13) Uani 1 1 d . . .
H4 H 0.9260 0.0002 0.4142 0.085 Uiso 1 1 calc R . .
C24 C 0.7923(2) -0.6195(4) 0.5535(2) 0.0718(14) Uani 1 1 d . . .
H14 H 0.7639 -0.6663 0.5502 0.086 Uiso 1 1 calc R . .
C25 C 0.84838(17) -0.5806(4) 0.33950(19) 0.0664(13) Uani 1 1 d . . .
H11 H 0.8457 -0.6652 0.3298 0.080 Uiso 1 1 calc R . .
C26 C 0.87433(19) -0.0585(4) 0.29572(19) 0.0677(13) Uani 1 1 d . . .
H5 H 0.9078 -0.0696 0.3004 0.081 Uiso 1 1 calc R . .
C27 C 0.9556(2) -0.2823(5) 0.3974(3) 0.102(2) Uani 1 1 d . . .
H6 H 0.9428 -0.3614 0.3880 0.122 Uiso 1 1 calc R . .
C28 C 0.8034(2) 0.0269(4) 0.2422(2) 0.0678(13) Uani 1 1 d . . .
C29 C 0.87456(17) -0.4788(4) 0.56396(19) 0.0667(12) Uani 1 1 d . . .
H15 H 0.9024 -0.4295 0.5681 0.080 Uiso 1 1 calc R . .
C30 C 0.8258(2) -0.6280(5) 0.6024(2) 0.0755(15) Uani 1 1 d . . .
C31 C 0.8507(2) -0.6470(4) 0.2252(2) 0.0983(19) Uani 1 1 d . . .
H16 H 0.8756 -0.6952 0.2483 0.147 Uiso 1 1 calc R . .
H17 H 0.8532 -0.6571 0.1843 0.147 Uiso 1 1 calc R . .
H18 H 0.8195 -0.6755 0.2325 0.147 Uiso 1 1 calc R . .
C32 C 0.8517(2) 0.0106(4) 0.2494(2) 0.0739(14) Uani 1 1 d . . .
H7 H 0.8699 0.0462 0.2228 0.089 Uiso 1 1 calc R . .
C33 C 0.83926(17) 0.0673(5) 0.4294(2) 0.0670(13) Uani 1 1 d . . .
C34 C 0.7787(2) -0.7670(5) 0.6483(2) 0.0968(18) Uani 1 1 d . . .
H19 H 0.7520 -0.7100 0.6393 0.145 Uiso 1 1 calc R . .
H20 H 0.7775 -0.8047 0.6858 0.145 Uiso 1 1 calc R . .
H21 H 0.7766 -0.8310 0.6187 0.145 Uiso 1 1 calc R . .
C35 C 1.0045(2) -0.2684(5) 0.4112(3) 0.121(2) Uani 1 1 d . . .
H8 H 1.0247 -0.3371 0.4093 0.145 Uiso 1 1 calc R . .
C36 C 1.02361(18) -0.1569(5) 0.4274(3) 0.0838(16) Uani 1 1 d . . .
N6 N 0.76101(16) -0.2792(4) 0.57132(16) 0.0721(11) Uani 1 1 d . . .
C1 C 0.79478(19) -0.2459(4) 0.55603(18) 0.0622(12) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C28 1.735(5) . ?
Cl2 C36 1.706(5) . ?
O1 C17 1.408(5) . ?
O1 C31 1.417(5) . ?
O4 C2 1.217(5) . ?
N5 C33 1.147(5) . ?
C44 C20 1.507(6) . ?
C44 C3 1.523(6) . ?
C44 C45 1.534(6) . ?
C44 C9 1.564(6) . ?
C2 C19 1.453(6) . ?
C2 C4 1.590(6) . ?
C45 C26 1.385(6) . ?
C45 C16 1.388(6) . ?
C3 C10 1.374(6) . ?
C3 C5 1.428(5) . ?
O3 C34 1.385(6) . ?
O3 C30 1.405(5) . ?
C4 C11 1.475(6) . ?
C4 C1 1.487(7) . ?
C4 C8 1.522(5) . ?
C5 C7 1.404(5) . ?
C5 C6 1.449(6) . ?
C6 C8 1.369(5) . ?
C6 C43 1.479(6) . ?
C43 C13 1.395(6) . ?
C43 C29 1.397(6) . ?
C7 C25 1.392(6) . ?
C8 C20 1.437(5) . ?
C9 C27 1.375(6) . ?
C9 C23 1.405(6) . ?
C10 C17 1.375(6) . ?
C11 N4 1.136(5) . ?
C13 C24 1.386(6) . ?
C15 C36 1.375(6) . ?
C15 C23 1.392(6) . ?
C16 C22 1.382(6) . ?
C17 C25 1.399(6) . ?
C19 C20 1.371(5) . ?
C19 C33 1.437(6) . ?
C21 C29 1.388(6) . ?
C21 C30 1.396(7) . ?
C22 C28 1.392(6) . ?
C24 C30 1.384(7) . ?
C26 C32 1.402(6) . ?
C27 C35 1.388(7) . ?
C28 C32 1.372(6) . ?
C35 C36 1.363(7) . ?
N6 C1 1.133(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C17 O1 C31 116.4(4) . . ?
C20 C44 C3 110.8(3) . . ?
C20 C44 C45 110.4(3) . . ?
C3 C44 C45 109.8(4) . . ?
C20 C44 C9 103.8(3) . . ?
C3 C44 C9 108.8(4) . . ?
C45 C44 C9 113.1(4) . . ?
O4 C2 C19 130.8(4) . . ?
O4 C2 C4 124.0(4) . . ?
C19 C2 C4 105.3(4) . . ?
C26 C45 C16 117.9(4) . . ?
C26 C45 C44 122.8(4) . . ?
C16 C45 C44 119.0(4) . . ?
C10 C3 C5 118.7(4) . . ?
C10 C3 C44 120.3(4) . . ?
C5 C3 C44 120.7(4) . . ?
C34 O3 C30 117.2(4) . . ?
C11 C4 C1 110.1(4) . . ?
C11 C4 C8 114.4(4) . . ?
C1 C4 C8 113.0(4) . . ?
C11 C4 C2 106.0(4) . . ?
C1 C4 C2 110.2(4) . . ?
C8 C4 C2 102.5(3) . . ?
C7 C5 C3 118.5(4) . . ?
C7 C5 C6 120.4(4) . . ?
C3 C5 C6 121.1(4) . . ?
C8 C6 C5 118.6(4) . . ?
C8 C6 C43 120.5(4) . . ?
C5 C6 C43 120.8(4) . . ?
C13 C43 C29 117.7(4) . . ?
C13 C43 C6 121.3(4) . . ?
C29 C43 C6 120.8(4) . . ?
C25 C7 C5 122.0(4) . . ?
C6 C8 C20 122.9(4) . . ?
C6 C8 C4 127.5(4) . . ?
C20 C8 C4 108.6(4) . . ?
C27 C9 C23 117.2(5) . . ?
C27 C9 C44 122.8(4) . . ?
C23 C9 C44 119.9(4) . . ?
C3 C10 C17 121.8(4) . . ?
N4 C11 C4 177.4(5) . . ?
C24 C13 C43 122.0(5) . . ?
C36 C15 C23 118.9(5) . . ?
C22 C16 C45 122.6(5) . . ?
C10 C17 C25 121.2(4) . . ?
C10 C17 O1 116.1(4) . . ?
C25 C17 O1 122.7(4) . . ?
C20 C19 C33 129.3(4) . . ?
C20 C19 C2 112.0(4) . . ?
C33 C19 C2 118.7(4) . . ?
C19 C20 C8 111.0(4) . . ?
C19 C20 C44 129.2(4) . . ?
C8 C20 C44 119.7(4) . . ?
C29 C21 C30 119.0(5) . . ?
C16 C22 C28 118.5(5) . . ?
C15 C23 C9 121.6(5) . . ?
C30 C24 C13 118.9(5) . . ?
C7 C25 C17 117.7(4) . . ?
C45 C26 C32 120.4(5) . . ?
C9 C27 C35 121.3(5) . . ?
C32 C28 C22 120.4(5) . . ?
C32 C28 Cl1 121.2(4) . . ?
C22 C28 Cl1 118.4(4) . . ?
C21 C29 C43 121.5(5) . . ?
C24 C30 C21 120.9(5) . . ?
C24 C30 O3 124.2(5) . . ?
C21 C30 O3 114.9(5) . . ?
C28 C32 C26 120.2(5) . . ?
N5 C33 C19 176.1(5) . . ?
C36 C35 C27 120.6(5) . . ?
C35 C36 C15 120.4(5) . . ?
C35 C36 Cl2 120.0(4) . . ?
C15 C36 Cl2 119.5(4) . . ?
N6 C1 C4 176.0(5) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C20 C44 C45 C26 135.1(4) . . . . ?
C3 C44 C45 C26 -102.5(5) . . . . ?
C9 C44 C45 C26 19.3(6) . . . . ?
C20 C44 C45 C16 -50.4(5) . . . . ?
C3 C44 C45 C16 72.1(5) . . . . ?
C9 C44 C45 C16 -166.2(4) . . . . ?
C20 C44 C3 C10 163.3(4) . . . . ?
C45 C44 C3 C10 41.0(6) . . . . ?
C9 C44 C3 C10 -83.2(5) . . . . ?
C20 C44 C3 C5 -24.1(6) . . . . ?
C45 C44 C3 C5 -146.3(4) . . . . ?
C9 C44 C3 C5 89.4(5) . . . . ?
O4 C2 C4 C11 -68.1(5) . . . . ?
C19 C2 C4 C11 112.1(4) . . . . ?
O4 C2 C4 C1 51.0(5) . . . . ?
C19 C2 C4 C1 -128.7(4) . . . . ?
O4 C2 C4 C8 171.6(4) . . . . ?
C19 C2 C4 C8 -8.2(4) . . . . ?
C10 C3 C5 C7 3.3(7) . . . . ?
C44 C3 C5 C7 -169.4(4) . . . . ?
C10 C3 C5 C6 -179.1(4) . . . . ?
C44 C3 C5 C6 8.1(7) . . . . ?
C7 C5 C6 C8 -177.0(4) . . . . ?
C3 C5 C6 C8 5.5(7) . . . . ?
C7 C5 C6 C43 -1.1(7) . . . . ?
C3 C5 C6 C43 -178.6(4) . . . . ?
C8 C6 C43 C13 114.0(5) . . . . ?
C5 C6 C43 C13 -61.8(6) . . . . ?
C8 C6 C43 C29 -61.1(6) . . . . ?
C5 C6 C43 C29 123.1(5) . . . . ?
C3 C5 C7 C25 -3.3(7) . . . . ?
C6 C5 C7 C25 179.2(4) . . . . ?
C5 C6 C8 C20 -0.5(7) . . . . ?
C43 C6 C8 C20 -176.4(4) . . . . ?
C5 C6 C8 C4 166.4(4) . . . . ?
C43 C6 C8 C4 -9.5(7) . . . . ?
C11 C4 C8 C6 84.9(6) . . . . ?
C1 C4 C8 C6 -42.2(6) . . . . ?
C2 C4 C8 C6 -160.8(4) . . . . ?
C11 C4 C8 C20 -106.7(4) . . . . ?
C1 C4 C8 C20 126.2(4) . . . . ?
C2 C4 C8 C20 7.6(4) . . . . ?
C20 C44 C9 C27 114.6(5) . . . . ?
C3 C44 C9 C27 -3.4(6) . . . . ?
C45 C44 C9 C27 -125.7(5) . . . . ?
C20 C44 C9 C23 -62.0(5) . . . . ?
C3 C44 C9 C23 179.9(4) . . . . ?
C45 C44 C9 C23 57.7(5) . . . . ?
C5 C3 C10 C17 -1.1(7) . . . . ?
C44 C3 C10 C17 171.7(4) . . . . ?
C1 C4 C11 N4 -124(12) . . . . ?
C8 C4 C11 N4 108(12) . . . . ?
C2 C4 C11 N4 -5(12) . . . . ?
C29 C43 C13 C24 1.1(7) . . . . ?
C6 C43 C13 C24 -174.1(4) . . . . ?
C26 C45 C16 C22 -0.8(7) . . . . ?
C44 C45 C16 C22 -175.6(4) . . . . ?
C3 C10 C17 C25 -1.4(8) . . . . ?
C3 C10 C17 O1 -179.1(4) . . . . ?
C31 O1 C17 C10 -179.6(5) . . . . ?
C31 O1 C17 C25 2.8(7) . . . . ?
O4 C2 C19 C20 -173.5(5) . . . . ?
C4 C2 C19 C20 6.2(5) . . . . ?
O4 C2 C19 C33 3.6(8) . . . . ?
C4 C2 C19 C33 -176.7(4) . . . . ?
C33 C19 C20 C8 -178.1(5) . . . . ?
C2 C19 C20 C8 -1.3(5) . . . . ?
C33 C19 C20 C44 5.0(8) . . . . ?
C2 C19 C20 C44 -178.3(4) . . . . ?
C6 C8 C20 C19 164.6(4) . . . . ?
C4 C8 C20 C19 -4.4(5) . . . . ?
C6 C8 C20 C44 -18.1(6) . . . . ?
C4 C8 C20 C44 172.8(4) . . . . ?
C3 C44 C20 C19 -154.6(5) . . . . ?
C45 C44 C20 C19 -32.7(6) . . . . ?
C9 C44 C20 C19 88.8(5) . . . . ?
C3 C44 C20 C8 28.7(6) . . . . ?
C45 C44 C20 C8 150.6(4) . . . . ?
C9 C44 C20 C8 -87.9(4) . . . . ?
C45 C16 C22 C28 1.5(7) . . . . ?
C36 C15 C23 C9 -1.6(7) . . . . ?
C27 C9 C23 C15 1.3(7) . . . . ?
C44 C9 C23 C15 178.1(4) . . . . ?
C43 C13 C24 C30 -1.8(7) . . . . ?
C5 C7 C25 C17 0.8(7) . . . . ?
C10 C17 C25 C7 1.6(7) . . . . ?
O1 C17 C25 C7 179.1(4) . . . . ?
C16 C45 C26 C32 0.1(6) . . . . ?
C44 C45 C26 C32 174.7(4) . . . . ?
C23 C9 C27 C35 -1.9(9) . . . . ?
C44 C9 C27 C35 -178.6(5) . . . . ?
C16 C22 C28 C32 -1.4(7) . . . . ?
C16 C22 C28 Cl1 177.1(3) . . . . ?
C30 C21 C29 C43 -2.0(7) . . . . ?
C13 C43 C29 C21 0.8(7) . . . . ?
C6 C43 C29 C21 176.1(4) . . . . ?
C13 C24 C30 C21 0.6(7) . . . . ?
C13 C24 C30 O3 -179.8(4) . . . . ?
C29 C21 C30 C24 1.3(7) . . . . ?
C29 C21 C30 O3 -178.4(4) . . . . ?
C34 O3 C30 C24 -4.6(7) . . . . ?
C34 O3 C30 C21 175.0(5) . . . . ?
C22 C28 C32 C26 0.8(7) . . . . ?
Cl1 C28 C32 C26 -177.7(3) . . . . ?
C45 C26 C32 C28 -0.1(7) . . . . ?
C20 C19 C33 N5 -162(7) . . . . ?
C2 C19 C33 N5 21(8) . . . . ?
C9 C27 C35 C36 2.9(11) . . . . ?
C27 C35 C36 C15 -3.3(10) . . . . ?
C27 C35 C36 Cl2 -179.4(5) . . . . ?
C23 C15 C36 C35 2.6(9) . . . . ?
C23 C15 C36 Cl2 178.8(4) . . . . ?
C11 C4 C1 N6 108(7) . . . . ?
C8 C4 C1 N6 -123(7) . . . . ?
C2 C4 C1 N6 -9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.067
_database_code_depnum_ccdc_archive 'CCDC 937949'

data_ydkr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 O2'
_chemical_formula_weight         444.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'p b c a'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.52750(10)
_cell_length_b                   27.5908(6)
_cell_length_c                   26.1680(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5434.83(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    0.516
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.9220
_exptl_absorpt_correction_T_max  0.9847
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            91704
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.20
_diffrn_reflns_theta_max         68.25
_reflns_number_total             4973
_reflns_number_gt                3766
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0971P)²+1.5204P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4973
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1934
_refine_ls_wR_factor_gt          0.1804
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C23 C 0.8600(3) -0.17467(8) 0.61147(9) 0.0466(6) Uani 1 1 d . . .
H13 H 0.9288 -0.1963 0.5913 0.056 Uiso 1 1 calc R . .
C24 C 0.6614(3) -0.11313(9) 0.67110(10) 0.0529(6) Uani 1 1 d . . .
H14 H 0.5917 -0.0918 0.6913 0.063 Uiso 1 1 calc R . .
C17 C 0.8075(3) 0.03893(8) 0.57149(9) 0.0479(6) Uani 1 1 d . . .
H15 H 0.8640 0.0094 0.5806 0.057 Uiso 1 1 calc R . .
C25 C 0.8516(3) -0.18126(9) 0.66400(9) 0.0504(6) Uani 1 1 d . . .
H16 H 0.9158 -0.2072 0.6791 0.060 Uiso 1 1 calc R . .
C26 C 0.6699(3) -0.10577(8) 0.61913(9) 0.0484(6) Uani 1 1 d . . .
H17 H 0.6078 -0.0793 0.6043 0.058 Uiso 1 1 calc R . .
C1 C 0.8008(3) -0.16981(8) 0.49603(9) 0.0451(5) Uani 1 1 d . . .
C2 C 0.6617(3) -0.01804(9) 0.39574(10) 0.0541(6) Uani 1 1 d . . .
H18 H 0.6018 -0.0451 0.4101 0.065 Uiso 1 1 calc R . .
C27 C 0.7687(3) -0.13674(8) 0.58797(9) 0.0428(5) Uani 1 1 d . . .
C18 C 0.6636(3) 0.08895(8) 0.50988(9) 0.0473(6) Uani 1 1 d . . .
H19 H 0.6220 0.0942 0.4761 0.057 Uiso 1 1 calc R . .
C3 C 0.7833(3) -0.12867(8) 0.53219(9) 0.0448(5) Uani 1 1 d . . .
C4 C 0.8338(3) 0.05429(8) 0.40502(9) 0.0482(6) Uani 1 1 d . . .
H20 H 0.8922 0.0775 0.4259 0.058 Uiso 1 1 calc R . .
C19 C 0.6394(3) 0.12509(8) 0.54613(9) 0.0514(6) Uani 1 1 d . . .
H21 H 0.5811 0.1545 0.5374 0.062 Uiso 1 1 calc R . .
C5 C 0.8347(3) 0.06041(9) 0.35303(10) 0.0541(6) Uani 1 1 d . . .
H22 H 0.8948 0.0873 0.3384 0.065 Uiso 1 1 calc R . .
C6 C 0.7559(3) 0.00581(9) 0.48363(9) 0.0491(6) Uani 1 1 d . . .
C7 C 0.8885(3) -0.16361(9) 0.44969(9) 0.0537(6) Uani 1 1 d . . .
H23 H 0.9392 -0.1330 0.4415 0.064 Uiso 1 1 calc R . .
C8 C 0.7403(3) -0.25254(9) 0.47109(10) 0.0518(6) Uani 1 1 d . . .
H24 H 0.6871 -0.2829 0.4788 0.062 Uiso 1 1 calc R . .
C9 C 0.7264(3) -0.21503(8) 0.50598(9) 0.0468(6) Uani 1 1 d . . .
H25 H 0.6650 -0.2202 0.5372 0.056 Uiso 1 1 calc R . .
C10 C 0.7665(3) -0.04034(9) 0.50007(9) 0.0500(6) Uani 1 1 d . . .
C11 C 0.7497(3) 0.01502(8) 0.42808(9) 0.0464(6) Uani 1 1 d . . .
C28 C 0.7520(3) -0.15093(9) 0.69491(9) 0.0508(6) Uani 1 1 d . . .
C12 C 0.6616(4) -0.01130(10) 0.34289(10) 0.0575(7) Uani 1 1 d . . .
H26 H 0.6013 -0.0336 0.3214 0.069 Uiso 1 1 calc R . .
C20 C 0.7867(3) 0.07458(9) 0.60769(10) 0.0533(6) Uani 1 1 d . . .
H27 H 0.8306 0.0698 0.6413 0.064 Uiso 1 1 calc R . .
C13 C 0.7491(3) 0.02774(10) 0.32200(10) 0.0553(6) Uani 1 1 d . . .
C14 C 0.9027(4) -0.20161(10) 0.41529(10) 0.0590(7) Uani 1 1 d . . .
H28 H 0.9640 -0.1965 0.3840 0.071 Uiso 1 1 calc R . .
C15 C 0.8303(3) -0.24687(10) 0.42507(10) 0.0558(6) Uani 1 1 d . . .
C16 C 0.7770(3) -0.08326(9) 0.51478(9) 0.0506(6) Uani 1 1 d . . .
C21 C 0.7016(4) 0.11756(9) 0.59500(10) 0.0531(6) Uani 1 1 d . . .
C22 C 0.7464(3) 0.04554(8) 0.52136(9) 0.0452(5) Uani 1 1 d . . .
O1 O 0.7582(3) 0.03726(7) 0.26997(7) 0.0702(6) Uani 1 1 d . . .
O2 O 0.6881(3) 0.15054(7) 0.63404(7) 0.0696(6) Uani 1 1 d . . .
C29 C 0.7426(4) -0.15877(11) 0.75182(10) 0.0657(8) Uani 1 1 d . . .
H1 H 0.8255 -0.1367 0.7690 0.099 Uiso 1 1 calc R . .
H2 H 0.7745 -0.1924 0.7597 0.099 Uiso 1 1 calc R . .
H3 H 0.6215 -0.1523 0.7638 0.099 Uiso 1 1 calc R . .
C30 C 0.8460(4) -0.28802(11) 0.38726(11) 0.0707(8) Uani 1 1 d . . .
H4 H 0.8186 -0.3187 0.4044 0.106 Uiso 1 1 calc R . .
H5 H 0.9673 -0.2892 0.3738 0.106 Uiso 1 1 calc R . .
H6 H 0.7622 -0.2829 0.3591 0.106 Uiso 1 1 calc R . .
C31 C 0.6893(5) 0.00211(12) 0.23605(11) 0.0776(9) Uani 1 1 d . . .
H7 H 0.7469 -0.0291 0.2425 0.116 Uiso 1 1 calc R . .
H8 H 0.7122 0.0122 0.2007 0.116 Uiso 1 1 calc R . .
H9 H 0.5609 -0.0010 0.2414 0.116 Uiso 1 1 calc R . .
C32 C 0.6014(6) 0.19476(11) 0.62205(13) 0.0935(11) Uani 1 1 d . . .
H10 H 0.6640 0.2108 0.5939 0.140 Uiso 1 1 calc R . .
H11 H 0.6020 0.2159 0.6521 0.140 Uiso 1 1 calc R . .
H12 H 0.4785 0.1881 0.6119 0.140 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C23 C25 1.388(3) . ?
C23 C27 1.395(3) . ?
C24 C26 1.376(3) . ?
C24 C28 1.393(4) . ?
C17 C20 1.374(3) . ?
C17 C22 1.402(3) . ?
C25 C28 1.384(3) . ?
C26 C27 1.396(3) . ?
C1 C7 1.391(3) . ?
C1 C9 1.392(3) . ?
C1 C3 1.484(3) . ?
C2 C12 1.396(4) . ?
C2 C11 1.410(3) . ?
C27 C3 1.481(3) . ?
C18 C22 1.383(3) . ?
C18 C19 1.388(3) . ?
C3 C16 1.334(3) . ?
C4 C5 1.371(3) . ?
C4 C11 1.392(3) . ?
C19 C21 1.377(3) . ?
C5 C13 1.374(4) . ?
C6 C10 1.346(3) . ?
C6 C11 1.476(3) . ?
C6 C22 1.477(3) . ?
C7 C14 1.386(3) . ?
C8 C9 1.384(3) . ?
C8 C15 1.390(4) . ?
C10 C16 1.248(3) . ?
C28 C29 1.506(3) . ?
C12 C13 1.376(4) . ?
C20 C21 1.388(3) . ?
C13 O1 1.388(3) . ?
C14 C15 1.386(4) . ?
C15 C30 1.511(4) . ?
C21 O2 1.372(3) . ?
O1 C31 1.413(3) . ?
O2 C32 1.418(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 C23 C27 120.8(2) . . ?
C26 C24 C28 122.0(2) . . ?
C20 C17 C22 121.0(2) . . ?
C28 C25 C23 121.6(2) . . ?
C24 C26 C27 120.8(2) . . ?
C7 C1 C9 117.7(2) . . ?
C7 C1 C3 120.3(2) . . ?
C9 C1 C3 122.1(2) . . ?
C12 C2 C11 120.6(2) . . ?
C23 C27 C26 117.7(2) . . ?
C23 C27 C3 120.7(2) . . ?
C26 C27 C3 121.6(2) . . ?
C22 C18 C19 122.2(2) . . ?
C16 C3 C27 118.4(2) . . ?
C16 C3 C1 120.3(2) . . ?
C27 C3 C1 121.34(19) . . ?
C5 C4 C11 121.9(2) . . ?
C21 C19 C18 118.8(2) . . ?
C4 C5 C13 120.2(2) . . ?
C10 C6 C11 118.6(2) . . ?
C10 C6 C22 119.4(2) . . ?
C11 C6 C22 121.9(2) . . ?
C14 C7 C1 120.6(2) . . ?
C9 C8 C15 121.6(2) . . ?
C8 C9 C1 121.1(2) . . ?
C16 C10 C6 179.3(3) . . ?
C4 C11 C2 117.2(2) . . ?
C4 C11 C6 123.1(2) . . ?
C2 C11 C6 119.6(2) . . ?
C25 C28 C24 117.1(2) . . ?
C25 C28 C29 121.1(2) . . ?
C24 C28 C29 121.8(2) . . ?
C13 C12 C2 119.9(2) . . ?
C17 C20 C21 119.9(2) . . ?
C5 C13 C12 120.2(2) . . ?
C5 C13 O1 115.6(2) . . ?
C12 C13 O1 124.2(2) . . ?
C7 C14 C15 122.1(2) . . ?
C14 C15 C8 116.9(2) . . ?
C14 C15 C30 121.7(3) . . ?
C8 C15 C30 121.4(3) . . ?
C10 C16 C3 177.5(3) . . ?
O2 C21 C19 124.5(2) . . ?
O2 C21 C20 115.0(2) . . ?
C19 C21 C20 120.5(2) . . ?
C18 C22 C17 117.6(2) . . ?
C18 C22 C6 121.3(2) . . ?
C17 C22 C6 120.9(2) . . ?
C13 O1 C31 117.9(2) . . ?
C21 O2 C32 116.1(2) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C27 C23 C25 C28 0.5(4) . . . . ?
C28 C24 C26 C27 1.0(4) . . . . ?
C25 C23 C27 C26 0.3(3) . . . . ?
C25 C23 C27 C3 177.7(2) . . . . ?
C24 C26 C27 C23 -1.0(3) . . . . ?
C24 C26 C27 C3 -178.4(2) . . . . ?
C23 C27 C3 C16 -146.4(2) . . . . ?
C26 C27 C3 C16 30.9(3) . . . . ?
C23 C27 C3 C1 34.9(3) . . . . ?
C26 C27 C3 C1 -147.8(2) . . . . ?
C7 C1 C3 C16 29.3(3) . . . . ?
C9 C1 C3 C16 -148.5(2) . . . . ?
C7 C1 C3 C27 -151.9(2) . . . . ?
C9 C1 C3 C27 30.3(3) . . . . ?
C22 C18 C19 C21 0.7(4) . . . . ?
C11 C4 C5 C13 0.9(4) . . . . ?
C9 C1 C7 C14 -0.9(4) . . . . ?
C3 C1 C7 C14 -178.8(2) . . . . ?
C15 C8 C9 C1 0.7(4) . . . . ?
C7 C1 C9 C8 0.4(3) . . . . ?
C3 C1 C9 C8 178.3(2) . . . . ?
C11 C6 C10 C16 18(28) . . . . ?
C22 C6 C10 C16 -163(28) . . . . ?
C5 C4 C11 C2 -1.2(4) . . . . ?
C5 C4 C11 C6 176.1(2) . . . . ?
C12 C2 C11 C4 0.5(4) . . . . ?
C12 C2 C11 C6 -176.8(2) . . . . ?
C10 C6 C11 C4 -142.8(2) . . . . ?
C22 C6 C11 C4 38.7(3) . . . . ?
C10 C6 C11 C2 34.4(3) . . . . ?
C22 C6 C11 C2 -144.0(2) . . . . ?
C23 C25 C28 C24 -0.5(4) . . . . ?
C23 C25 C28 C29 179.4(2) . . . . ?
C26 C24 C28 C25 -0.2(4) . . . . ?
C26 C24 C28 C29 179.9(2) . . . . ?
C11 C2 C12 C13 0.4(4) . . . . ?
C22 C17 C20 C21 1.1(4) . . . . ?
C4 C5 C13 C12 0.1(4) . . . . ?
C4 C5 C13 O1 -180.0(2) . . . . ?
C2 C12 C13 C5 -0.7(4) . . . . ?
C2 C12 C13 O1 179.3(2) . . . . ?
C1 C7 C14 C15 0.4(4) . . . . ?
C7 C14 C15 C8 0.6(4) . . . . ?
C7 C14 C15 C30 179.8(2) . . . . ?
C9 C8 C15 C14 -1.1(4) . . . . ?
C9 C8 C15 C30 179.6(2) . . . . ?
C6 C10 C16 C3 -159(100) . . . . ?
C27 C3 C16 C10 -33(6) . . . . ?
C1 C3 C16 C10 146(6) . . . . ?
C18 C19 C21 O2 179.1(2) . . . . ?
C18 C19 C21 C20 0.0(4) . . . . ?
C17 C20 C21 O2 179.9(2) . . . . ?
C17 C20 C21 C19 -0.8(4) . . . . ?
C19 C18 C22 C17 -0.4(3) . . . . ?
C19 C18 C22 C6 174.2(2) . . . . ?
C20 C17 C22 C18 -0.5(3) . . . . ?
C20 C17 C22 C6 -175.1(2) . . . . ?
C10 C6 C22 C18 -152.5(2) . . . . ?
C11 C6 C22 C18 26.0(3) . . . . ?
C10 C6 C22 C17 21.9(3) . . . . ?
C11 C6 C22 C17 -159.6(2) . . . . ?
C5 C13 O1 C31 173.2(3) . . . . ?
C12 C13 O1 C31 -6.8(4) . . . . ?
C19 C21 O2 C32 0.8(4) . . . . ?
C20 C21 O2 C32 -180.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.040
_database_code_depnum_ccdc_archive 'CCDC 937964'
data_General
_audit_creation_date             2013-05-31
_audit_creation_method           'by CrystalStructure 4.0'
_audit_update_record             ?

#==============================================================================
# PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic    ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?
_journal_coeditor_code           ?

#==============================================================================
# SUBMISSION DETAILS

_publ_contact_author_name        'ENTER NAME'
_publ_contact_author_email       'ENTER EMAIL ADDRESS'
_publ_contact_author_fax         'ENTER FAX NUMBER'
_publ_contact_author_phone       'ENTER PHONE NUMBER'
_publ_contact_letter             
;
    ENTER TEXT OF LETTER
;
_publ_requested_journal          'ENTER JOURNAL NAME HERE'
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

#==============================================================================
# TITLE AND AUTHOR LIST

_publ_section_title              
;
    ENTER SECTION TITLE
;
_publ_section_title_footnote     
;
    ENTER FOOTNOTE TO TITLE OF PAPER
;
loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
' FIRST AUTHORS NAME '
;
  FIRST AUTHORS FOOTNOTES
;
;
  FIRST AUTHORS ADDRESS
;
_publ_section_synopsis           
;
    ENTER SYNOPSIS
;

#==============================================================================
# TEXT

_publ_section_abstract           
;
    ENTER ABSTRACT
;
_publ_section_comment            
;
    ENTER TEXT
;
_publ_section_references         
;
    ENTER OTHER REFERENCES

    Rigaku (2010). CrystalStructure. Version 4.0. 
    Rigaku Corporation, Tokyo, Japan.

    Sheldrick, G.M. (2008).
    Acta Cryst. A64, 112-122.
    SHELX97

    Rigaku (1995). ABSCOR. 
    Rigaku Corporation, Tokyo, Japan.

;
_publ_section_figure_captions    
;
    ENTER FIGURE CAPTIONS
;
_publ_section_exptl_prep         
;
    ENTER COMPOUND PREPARATION DETAILS
;
_publ_section_exptl_refinement   
;
    ENTER SPECIAL DETAILS OF THE REFINEMENT
;

#==============================================================================
data_ueta130528

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

_chemical_formula_sum            'C38 H28 N4 O4'
_chemical_formula_moiety         'C38 H28 N4 O4'
_chemical_formula_weight         604.66
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,+Z
3 +X,1/2-Y,1/2+Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 1/2+X,1/2-Y,-Z
7 -X,1/2+Y,1/2-Z
8 1/2+X,+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   20.9635(3)
_cell_length_b                   13.2472(2)
_cell_length_c                   22.6274(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6283.78(18)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    44553
_cell_measurement_theta_min      3.34
_cell_measurement_theta_max      68.27
_cell_measurement_temperature    296
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.024
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528.00
_exptl_absorpt_coefficient_mu    0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_T_max  0.984

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

_diffrn_ambient_temperature      296
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            106690
_diffrn_reflns_av_R_equivalents  0.2114
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_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             5732
_reflns_number_gt                2217
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.1275
_refine_ls_wR_factor_ref         0.2983
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5732
_refine_ls_number_parameters     419
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0876P)²+13.3748P] 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         0.260
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(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)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O35 O 0.4953(3) 0.4394(4) 0.5679(3) 0.0666(16) Uani 1.0 8 d . . .
O36 O 0.1189(3) 0.7428(5) 0.4182(3) 0.0730(17) Uani 1.0 8 d . . .
O37 O 0.0481(3) 0.3613(4) 0.7801(3) 0.0629(15) Uani 1.0 8 d . . .
O38 O 0.3971(3) 0.6682(4) 0.9925(3) 0.0645(15) Uani 1.0 8 d . . .
N39 N 0.4564(4) 0.6236(5) 0.7048(3) 0.069(2) Uani 1.0 8 d . . .
N40 N 0.3285(4) 0.8546(6) 0.6443(3) 0.072(2) Uani 1.0 8 d . . .
N41 N 0.1618(3) 0.8206(6) 0.7500(3) 0.0642(19) Uani 1.0 8 d . . .
N42 N 0.0794(4) 0.6287(6) 0.6190(3) 0.068(2) Uani 1.0 8 d . . .
C1 C 0.1748(4) 0.6228(7) 0.4698(4) 0.063(3) Uani 1.0 8 d . . .
C2 C 0.2092(4) 0.5893(6) 0.5176(4) 0.059(3) Uani 1.0 8 d . . .
C3 C 0.2220(4) 0.6539(6) 0.5650(4) 0.051(2) Uani 1.0 8 d . . .
C4 C 0.2002(4) 0.7521(6) 0.5614(4) 0.056(2) Uani 1.0 8 d . . .
C5 C 0.1653(4) 0.7865(7) 0.5139(4) 0.061(3) Uani 1.0 8 d . . .
C6 C 0.1523(4) 0.7208(7) 0.4686(4) 0.059(3) Uani 1.0 8 d . . .
C7 C 0.2590(4) 0.6214(5) 0.6166(4) 0.0482(19) Uani 1.0 8 d . . .
C8 C 0.2414(4) 0.6339(5) 0.6737(4) 0.0483(19) Uani 1.0 8 d . . .
C9 C 0.1723(4) 0.6457(6) 0.6955(4) 0.056(2) Uani 1.0 8 d . . .
C10 C 0.1603(4) 0.5617(6) 0.7419(4) 0.053(2) Uani 1.0 8 d . . .
C11 C 0.2087(4) 0.5434(6) 0.7813(4) 0.056(2) Uani 1.0 8 d . . .
C12 C 0.2689(4) 0.5998(6) 0.7783(4) 0.052(2) Uani 1.0 8 d . . .
C13 C 0.2843(4) 0.6379(5) 0.7244(4) 0.0495(19) Uani 1.0 8 d . . .
C14 C 0.3443(4) 0.7061(6) 0.7199(4) 0.054(2) Uani 1.0 8 d . . .
C15 C 0.3352(4) 0.7891(6) 0.6766(4) 0.053(2) Uani 1.0 8 d . . .
C16 C 0.4063(5) 0.6569(6) 0.7101(4) 0.054(3) Uani 1.0 8 d . . .
C17 C 0.3220(4) 0.5756(6) 0.6060(3) 0.050(2) Uani 1.0 8 d . . .
C18 C 0.3392(4) 0.4866(6) 0.6347(4) 0.055(2) Uani 1.0 8 d . . .
C19 C 0.3968(4) 0.4386(6) 0.6237(4) 0.055(2) Uani 1.0 8 d . . .
C20 C 0.4374(4) 0.4794(6) 0.5835(4) 0.057(2) Uani 1.0 8 d . . .
C21 C 0.4225(4) 0.5681(6) 0.5546(4) 0.061(3) Uani 1.0 8 d . . .
C22 C 0.3648(4) 0.6148(6) 0.5652(4) 0.058(3) Uani 1.0 8 d . . .
C23 C 0.1040(4) 0.5065(6) 0.7421(4) 0.054(2) Uani 1.0 8 d . . .
C24 C 0.0984(4) 0.4276(6) 0.7810(4) 0.057(2) Uani 1.0 8 d . . .
C25 C 0.1448(4) 0.4089(6) 0.8224(4) 0.056(2) Uani 1.0 8 d . . .
C26 C 0.1996(4) 0.4667(6) 0.8228(4) 0.061(3) Uani 1.0 8 d . . .
C27 C 0.1225(5) 0.6380(6) 0.6490(4) 0.061(3) Uani 1.0 8 d . . .
C28 C 0.1649(4) 0.7448(7) 0.7254(4) 0.054(2) Uani 1.0 8 d . . .
C29 C 0.3059(4) 0.6156(6) 0.8330(4) 0.052(2) Uani 1.0 8 d . . .
C30 C 0.2788(4) 0.6698(6) 0.8789(4) 0.061(3) Uani 1.0 8 d . . .
C31 C 0.3109(5) 0.6864(6) 0.9314(4) 0.065(3) Uani 1.0 8 d . . .
C32 C 0.3715(4) 0.6468(6) 0.9381(4) 0.055(2) Uani 1.0 8 d . . .
C33 C 0.3994(4) 0.5935(6) 0.8942(4) 0.060(3) Uani 1.0 8 d . . .
C34 C 0.3676(4) 0.5782(6) 0.8417(4) 0.060(3) Uani 1.0 8 d . . .
C43 C 0.4519(4) 0.6121(6) 1.0088(4) 0.077(3) Uani 1.0 8 d . . .
C44 C -0.0008(4) 0.3749(7) 0.7365(4) 0.078(3) Uani 1.0 8 d . . .
C45 C 0.0935(4) 0.8435(8) 0.4132(4) 0.091(3) Uani 1.0 8 d . . .
C46 C 0.5052(4) 0.3349(7) 0.5830(4) 0.073(3) Uani 1.0 8 d . . .
H1 H 0.1666 0.5796 0.4382 0.0759 Uiso 1.0 8 calc R . .
H2 H 0.2241 0.5231 0.5185 0.0709 Uiso 1.0 8 calc R . .
H4 H 0.2094 0.7965 0.5920 0.0674 Uiso 1.0 8 calc R . .
H5 H 0.1509 0.8528 0.5125 0.0728 Uiso 1.0 8 calc R . .
H14 H 0.3479 0.7393 0.7584 0.0644 Uiso 1.0 8 calc R . .
H18 H 0.3112 0.4585 0.6620 0.0665 Uiso 1.0 8 calc R . .
H19 H 0.4074 0.3794 0.6435 0.0658 Uiso 1.0 8 calc R . .
H21 H 0.4513 0.5963 0.5281 0.0737 Uiso 1.0 8 calc R . .
H22 H 0.3544 0.6734 0.5447 0.0694 Uiso 1.0 8 calc R . .
H23 H 0.0709 0.5226 0.7164 0.0649 Uiso 1.0 8 calc R . .
H25 H 0.1394 0.3576 0.8500 0.0676 Uiso 1.0 8 calc R . .
H26 H 0.2309 0.4543 0.8511 0.0730 Uiso 1.0 8 calc R . .
H30 H 0.2379 0.6957 0.8743 0.0731 Uiso 1.0 8 calc R . .
H31 H 0.2920 0.7236 0.9616 0.0774 Uiso 1.0 8 calc R . .
H33 H 0.4401 0.5671 0.8995 0.0724 Uiso 1.0 8 calc R . .
H34 H 0.3875 0.5425 0.8115 0.0723 Uiso 1.0 8 calc R . .
H43A H 0.4427 0.5412 1.0062 0.0925 Uiso 1.0 8 calc R . .
H43B H 0.4637 0.6287 1.0487 0.0925 Uiso 1.0 8 calc R . .
H43C H 0.4865 0.6283 0.9827 0.0925 Uiso 1.0 8 calc R . .
H44A H -0.0217 0.4385 0.7429 0.0941 Uiso 1.0 8 calc R . .
H44B H -0.0314 0.3213 0.7397 0.0941 Uiso 1.0 8 calc R . .
H44C H 0.0180 0.3741 0.6978 0.0941 Uiso 1.0 8 calc R . .
H45A H 0.0671 0.8479 0.3786 0.1094 Uiso 1.0 8 calc R . .
H45B H 0.1280 0.8909 0.4100 0.1094 Uiso 1.0 8 calc R . .
H45C H 0.0686 0.8588 0.4476 0.1094 Uiso 1.0 8 calc R . .
H46A H 0.5071 0.3280 0.6252 0.0871 Uiso 1.0 8 calc R . .
H46B H 0.5446 0.3119 0.5661 0.0871 Uiso 1.0 8 calc R . .
H46C H 0.4706 0.2951 0.5679 0.0871 Uiso 1.0 8 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O35 C20 1.370(10) yes . .
O35 C46 1.441(10) yes . .
O36 C6 1.369(10) yes . .
O36 C45 1.441(12) yes . .
O37 C24 1.372(10) yes . .
O37 C44 1.434(10) yes . .
O38 C32 1.372(10) yes . .
O38 C43 1.418(10) yes . .
N39 C16 1.145(12) yes . .
N40 C15 1.142(11) yes . .
N41 C28 1.150(11) yes . .
N42 C27 1.137(12) yes . .
C1 C2 1.375(11) yes . .
C1 C6 1.382(12) yes . .
C2 C3 1.398(11) yes . .
C3 C4 1.380(11) yes . .
C3 C7 1.466(11) yes . .
C4 C5 1.378(11) yes . .
C5 C6 1.371(12) yes . .
C7 C8 1.354(11) yes . .
C7 C17 1.473(11) yes . .
C8 C9 1.540(11) yes . .
C8 C13 1.458(11) yes . .
C9 C10 1.551(11) yes . .
C9 C27 1.485(12) yes . .
C9 C28 1.485(12) yes . .
C10 C11 1.372(12) yes . .
C10 C23 1.389(11) yes . .
C11 C12 1.467(11) yes . .
C11 C26 1.398(11) yes . .
C12 C13 1.360(11) yes . .
C12 C29 1.475(11) yes . .
C13 C14 1.552(11) yes . .
C14 C15 1.485(11) yes . .
C14 C16 1.470(12) yes . .
C17 C18 1.394(11) yes . .
C17 C22 1.388(11) yes . .
C18 C19 1.387(11) yes . .
C19 C20 1.359(12) yes . .
C20 C21 1.380(12) yes . .
C21 C22 1.381(12) yes . .
C23 C24 1.371(11) yes . .
C24 C25 1.374(12) yes . .
C25 C26 1.380(12) yes . .
C29 C30 1.384(11) yes . .
C29 C34 1.399(12) yes . .
C30 C31 1.382(12) yes . .
C31 C32 1.384(13) yes . .
C32 C33 1.352(12) yes . .
C33 C34 1.378(12) yes . .

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
C20 O35 C46 116.0(6) yes . . .
C6 O36 C45 116.8(7) yes . . .
C24 O37 C44 118.6(6) yes . . .
C32 O38 C43 116.3(6) yes . . .
C2 C1 C6 119.9(8) yes . . .
C1 C2 C3 120.4(7) yes . . .
C2 C3 C4 117.9(7) yes . . .
C2 C3 C7 122.1(7) yes . . .
C4 C3 C7 119.9(7) yes . . .
C3 C4 C5 122.2(8) yes . . .
C4 C5 C6 118.6(8) yes . . .
O36 C6 C1 113.0(8) yes . . .
O36 C6 C5 126.1(8) yes . . .
C1 C6 C5 120.9(8) yes . . .
C3 C7 C8 125.5(7) yes . . .
C3 C7 C17 117.8(7) yes . . .
C8 C7 C17 116.7(7) yes . . .
C7 C8 C9 125.0(7) yes . . .
C7 C8 C13 126.0(7) yes . . .
C9 C8 C13 109.0(7) yes . . .
C8 C9 C10 107.3(6) yes . . .
C8 C9 C27 115.3(7) yes . . .
C8 C9 C28 109.5(6) yes . . .
C10 C9 C27 108.5(7) yes . . .
C10 C9 C28 107.9(7) yes . . .
C27 C9 C28 108.1(7) yes . . .
C9 C10 C11 116.5(7) yes . . .
C9 C10 C23 121.2(7) yes . . .
C11 C10 C23 122.3(7) yes . . .
C10 C11 C12 121.2(7) yes . . .
C10 C11 C26 117.6(8) yes . . .
C12 C11 C26 121.2(8) yes . . .
C11 C12 C13 115.7(7) yes . . .
C11 C12 C29 119.1(7) yes . . .
C13 C12 C29 125.1(7) yes . . .
C8 C13 C12 123.1(7) yes . . .
C8 C13 C14 118.0(7) yes . . .
C12 C13 C14 117.9(7) yes . . .
C13 C14 C15 111.7(7) yes . . .
C13 C14 C16 118.0(7) yes . . .
C15 C14 C16 110.0(7) yes . . .
N40 C15 C14 178.3(9) yes . . .
N39 C16 C14 175.5(9) yes . . .
C7 C17 C18 120.3(7) yes . . .
C7 C17 C22 122.2(7) yes . . .
C18 C17 C22 117.4(7) yes . . .
C17 C18 C19 122.0(7) yes . . .
C18 C19 C20 118.9(7) yes . . .
O35 C20 C19 125.0(7) yes . . .
O35 C20 C21 114.1(7) yes . . .
C19 C20 C21 120.9(8) yes . . .
C20 C21 C22 119.9(8) yes . . .
C17 C22 C21 120.9(7) yes . . .
C10 C23 C24 118.4(7) yes . . .
O37 C24 C23 123.0(8) yes . . .
O37 C24 C25 116.0(7) yes . . .
C23 C24 C25 121.0(8) yes . . .
C24 C25 C26 119.6(8) yes . . .
C11 C26 C25 120.8(8) yes . . .
N42 C27 C9 171.3(10) yes . . .
N41 C28 C9 176.8(8) yes . . .
C12 C29 C30 119.2(7) yes . . .
C12 C29 C34 123.6(7) yes . . .
C30 C29 C34 117.2(7) yes . . .
C29 C30 C31 121.9(8) yes . . .
C30 C31 C32 118.7(8) yes . . .
O38 C32 C31 112.3(7) yes . . .
O38 C32 C33 126.7(8) yes . . .
C31 C32 C33 121.0(8) yes . . .
C32 C33 C34 120.1(8) yes . . .
C29 C34 C33 121.1(8) yes . . .



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

#==============================================================================
# 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
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 942250'

data_ydkr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 N3 O3'
_chemical_formula_weight         573.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.1011(5)
_cell_length_b                   10.9295(2)
_cell_length_c                   23.4906(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.8432(10)
_cell_angle_gamma                90.00
_cell_volume                     7147.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7801
_exptl_absorpt_correction_T_max  0.9577
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            40636
_diffrn_reflns_av_R_equivalents  0.0796
_diffrn_reflns_av_sigmaI/netI    0.0749
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         68.25
_reflns_number_total             6463
_reflns_number_gt                3409
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0852P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6463
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0644
_refine_ls_wR_factor_ref         0.1923
_refine_ls_wR_factor_gt          0.1592
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31240(7) 0.01356(17) 0.04077(9) 0.0632(6) Uani 1 1 d . . .
O2 O 0.36049(8) -0.52620(17) -0.26253(9) 0.0781(7) Uani 1 1 d . . .
C40 C 0.35968(10) -0.3350(2) -0.13684(12) 0.0493(7) Uani 1 1 d . . .
N2 N 0.33865(10) 0.1578(2) -0.09353(11) 0.0734(8) Uani 1 1 d . . .
C1 C 0.35000(10) -0.3833(2) -0.03521(12) 0.0488(7) Uani 1 1 d . . .
O3 O 0.32311(10) -0.6987(2) 0.14712(9) 0.0917(8) Uani 1 1 d . . .
C3 C 0.37082(10) -0.1997(2) -0.12167(11) 0.0492(7) Uani 1 1 d . . .
C4 C 0.35291(10) -0.4216(2) -0.09423(12) 0.0493(7) Uani 1 1 d . . .
C41 C 0.34331(11) -0.4729(2) 0.01028(12) 0.0503(7) Uani 1 1 d . . .
C5 C 0.34797(11) -0.1172(2) -0.17090(12) 0.0506(7) Uani 1 1 d . . .
C6 C 0.35348(10) -0.1679(2) -0.06543(12) 0.0483(7) Uani 1 1 d . . .
C7 C 0.35821(10) -0.4989(3) -0.20595(13) 0.0551(8) Uani 1 1 d . . .
C8 C 0.45720(12) -0.2834(3) -0.10153(13) 0.0666(9) Uani 1 1 d . . .
H20 H 0.4448 -0.3634 -0.1092 0.080 Uiso 1 1 calc R . .
C9 C 0.37983(13) -0.1939(3) 0.07695(14) 0.0586(8) Uani 1 1 d . . .
C10 C 0.35029(9) -0.2609(2) -0.02333(12) 0.0486(7) Uani 1 1 d . . .
C11 C 0.27571(11) -0.0270(3) -0.22144(13) 0.0616(8) Uani 1 1 d . . .
H21 H 0.2421 -0.0131 -0.2241 0.074 Uiso 1 1 calc R . .
C12 C 0.35009(10) -0.5450(2) -0.10923(13) 0.0551(8) Uani 1 1 d . . .
H13 H 0.3466 -0.6040 -0.0804 0.066 Uiso 1 1 calc R . .
C13 C 0.32820(10) -0.0628(3) 0.01087(12) 0.0527(7) Uani 1 1 d . . .
C14 C 0.29651(12) -0.2517(3) 0.05426(12) 0.0566(8) Uani 1 1 d . . .
C15 C 0.42638(10) -0.1855(2) -0.10695(11) 0.0517(7) Uani 1 1 d . . .
C16 C 0.37383(12) -0.0661(2) -0.21124(13) 0.0611(8) Uani 1 1 d . . .
H22 H 0.4076 -0.0778 -0.2080 0.073 Uiso 1 1 calc R . .
C17 C 0.30138(14) 0.0236(3) -0.26236(13) 0.0656(9) Uani 1 1 d . . .
N4 N 0.41226(11) -0.1838(2) 0.11191(12) 0.0765(8) Uani 1 1 d . . .
C19 C 0.36209(10) -0.3748(2) -0.19200(13) 0.0554(8) Uani 1 1 d . . .
H14 H 0.3665 -0.3169 -0.2210 0.066 Uiso 1 1 calc R . .
C21 C 0.35228(11) -0.5843(3) -0.16468(13) 0.0593(8) Uani 1 1 d . . .
H15 H 0.3497 -0.6688 -0.1741 0.071 Uiso 1 1 calc R . .
C22 C 0.35009(13) 0.0024(3) -0.25645(14) 0.0673(9) Uani 1 1 d . . .
H23 H 0.3681 0.0356 -0.2842 0.081 Uiso 1 1 calc R . .
C23 C 0.33846(11) -0.1993(2) 0.03171(12) 0.0519(7) Uani 1 1 d . . .
C24 C 0.33933(10) 0.0606(3) -0.07434(12) 0.0550(8) Uani 1 1 d . . .
C25 C 0.36979(13) -0.5602(3) 0.10299(14) 0.0695(9) Uani 1 1 d . . .
H16 H 0.3937 -0.5682 0.1355 0.083 Uiso 1 1 calc R . .
C26 C 0.44614(12) -0.0691(3) -0.09604(14) 0.0675(9) Uani 1 1 d . . .
H24 H 0.4258 0.0008 -0.0998 0.081 Uiso 1 1 calc R . .
C27 C 0.34164(10) -0.0541(2) -0.04594(12) 0.0505(7) Uani 1 1 d . . .
C28 C 0.49496(13) -0.0546(3) -0.07981(16) 0.0800(10) Uani 1 1 d . . .
H25 H 0.5075 0.0254 -0.0724 0.096 Uiso 1 1 calc R . .
C29 C 0.29358(12) -0.6199(2) 0.05202(13) 0.0599(8) Uani 1 1 d . . .
H17 H 0.2648 -0.6666 0.0495 0.072 Uiso 1 1 calc R . .
C30 C 0.29858(11) -0.0975(2) -0.17687(12) 0.0551(8) Uani 1 1 d . . .
H26 H 0.2803 -0.1330 -0.1500 0.066 Uiso 1 1 calc R . .
C31 C 0.37736(11) -0.4828(2) 0.05899(13) 0.0596(8) Uani 1 1 d . . .
H18 H 0.4060 -0.4357 0.0619 0.072 Uiso 1 1 calc R . .
C32 C 0.30194(11) -0.5437(2) 0.00706(13) 0.0583(8) Uani 1 1 d . . .
H19 H 0.2789 -0.5400 -0.0265 0.070 Uiso 1 1 calc R . .
C42 C 0.35818(17) -0.6525(3) -0.27846(16) 0.1060(14) Uani 1 1 d . . .
H1 H 0.3853 -0.6964 -0.2570 0.159 Uiso 1 1 calc R . .
H2 H 0.3597 -0.6601 -0.3197 0.159 Uiso 1 1 calc R . .
H3 H 0.3280 -0.6878 -0.2696 0.159 Uiso 1 1 calc R . .
C34 C 0.32747(14) -0.6271(3) 0.10027(14) 0.0673(9) Uani 1 1 d . . .
C35 C 0.50598(13) -0.2682(3) -0.08517(16) 0.0810(10) Uani 1 1 d . . .
H27 H 0.5263 -0.3380 -0.0814 0.097 Uiso 1 1 calc R . .
C43 C 0.27850(14) -0.7611(3) 0.14792(16) 0.0915(12) Uani 1 1 d . . .
H4 H 0.2520 -0.7022 0.1416 0.137 Uiso 1 1 calc R . .
H5 H 0.2784 -0.8010 0.1853 0.137 Uiso 1 1 calc R . .
H6 H 0.2745 -0.8230 0.1174 0.137 Uiso 1 1 calc R . .
C44 C 0.27464(14) 0.0950(3) -0.31242(14) 0.0889(11) Uani 1 1 d . . .
H7 H 0.2556 0.1599 -0.2977 0.133 Uiso 1 1 calc R . .
H8 H 0.2533 0.0396 -0.3368 0.133 Uiso 1 1 calc R . .
H9 H 0.2978 0.1314 -0.3351 0.133 Uiso 1 1 calc R . .
C38 C 0.52598(13) -0.1528(3) -0.07407(16) 0.0772(10) Uani 1 1 d . . .
C39 C 0.57872(13) -0.1352(3) -0.05594(19) 0.1016(13) Uani 1 1 d . . .
H10 H 0.5940 -0.1097 -0.0891 0.152 Uiso 1 1 calc R . .
H11 H 0.5930 -0.2124 -0.0408 0.152 Uiso 1 1 calc R . .
H12 H 0.5837 -0.0722 -0.0261 0.152 Uiso 1 1 calc R . .
N5 N 0.26282(10) -0.2861(2) 0.07087(11) 0.0681(8) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.213(3) . ?
O2 C7 1.372(3) . ?
O2 C42 1.430(3) . ?
C40 C19 1.377(3) . ?
C40 C4 1.409(3) . ?
C40 C3 1.543(3) . ?
N2 C24 1.153(3) . ?
C1 C10 1.366(3) . ?
C1 C4 1.461(4) . ?
C1 C41 1.481(3) . ?
O3 C34 1.370(3) . ?
O3 C43 1.430(4) . ?
C3 C6 1.510(4) . ?
C3 C5 1.536(4) . ?
C3 C15 1.560(4) . ?
C4 C12 1.394(3) . ?
C41 C32 1.390(4) . ?
C41 C31 1.392(4) . ?
C5 C16 1.388(4) . ?
C5 C30 1.393(4) . ?
C6 C27 1.382(3) . ?
C6 C10 1.430(3) . ?
C7 C21 1.372(4) . ?
C7 C19 1.397(3) . ?
C8 C15 1.372(4) . ?
C8 C35 1.382(4) . ?
C9 N4 1.146(3) . ?
C9 C23 1.465(4) . ?
C10 C23 1.534(4) . ?
C11 C30 1.385(4) . ?
C11 C17 1.393(4) . ?
C12 C21 1.381(4) . ?
C13 C27 1.439(4) . ?
C13 C23 1.585(4) . ?
C14 N5 1.136(3) . ?
C14 C23 1.473(4) . ?
C15 C26 1.398(4) . ?
C16 C22 1.393(4) . ?
C17 C22 1.377(4) . ?
C17 C44 1.521(4) . ?
C24 C27 1.417(4) . ?
C25 C31 1.375(4) . ?
C25 C34 1.390(4) . ?
C26 C28 1.382(4) . ?
C28 C38 1.377(4) . ?
C29 C34 1.380(4) . ?
C29 C32 1.390(4) . ?
C35 C38 1.391(4) . ?
C38 C39 1.497(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 O2 C42 117.2(2) . . ?
C19 C40 C4 119.0(2) . . ?
C19 C40 C3 119.0(2) . . ?
C4 C40 C3 121.5(2) . . ?
C10 C1 C4 118.4(2) . . ?
C10 C1 C41 119.9(2) . . ?
C4 C1 C41 121.6(2) . . ?
C34 O3 C43 117.3(3) . . ?
C6 C3 C5 111.8(2) . . ?
C6 C3 C40 110.1(2) . . ?
C5 C3 C40 109.7(2) . . ?
C6 C3 C15 102.5(2) . . ?
C5 C3 C15 114.2(2) . . ?
C40 C3 C15 108.2(2) . . ?
C12 C4 C40 118.6(3) . . ?
C12 C4 C1 120.6(2) . . ?
C40 C4 C1 120.8(2) . . ?
C32 C41 C31 118.5(3) . . ?
C32 C41 C1 121.1(3) . . ?
C31 C41 C1 120.2(2) . . ?
C16 C5 C30 118.5(3) . . ?
C16 C5 C3 123.1(3) . . ?
C30 C5 C3 118.3(2) . . ?
C27 C6 C10 111.7(2) . . ?
C27 C6 C3 128.2(2) . . ?
C10 C6 C3 120.0(2) . . ?
O2 C7 C21 124.2(3) . . ?
O2 C7 C19 115.2(3) . . ?
C21 C7 C19 120.5(3) . . ?
C15 C8 C35 121.4(3) . . ?
N4 C9 C23 176.8(3) . . ?
C1 C10 C6 123.6(3) . . ?
C1 C10 C23 127.3(2) . . ?
C6 C10 C23 108.2(2) . . ?
C30 C11 C17 120.8(3) . . ?
C21 C12 C4 122.1(3) . . ?
O1 C13 C27 130.9(3) . . ?
O1 C13 C23 122.3(3) . . ?
C27 C13 C23 106.8(2) . . ?
N5 C14 C23 176.1(3) . . ?
C8 C15 C26 117.6(3) . . ?
C8 C15 C3 122.8(3) . . ?
C26 C15 C3 119.5(2) . . ?
C5 C16 C22 119.7(3) . . ?
C22 C17 C11 117.7(3) . . ?
C22 C17 C44 123.0(3) . . ?
C11 C17 C44 119.3(3) . . ?
C40 C19 C7 121.0(3) . . ?
C7 C21 C12 118.7(3) . . ?
C17 C22 C16 122.3(3) . . ?
C9 C23 C14 110.5(2) . . ?
C9 C23 C10 112.8(2) . . ?
C14 C23 C10 114.1(2) . . ?
C9 C23 C13 106.2(2) . . ?
C14 C23 C13 110.9(2) . . ?
C10 C23 C13 101.8(2) . . ?
N2 C24 C27 174.9(3) . . ?
C31 C25 C34 120.5(3) . . ?
C28 C26 C15 120.6(3) . . ?
C6 C27 C24 129.6(3) . . ?
C6 C27 C13 110.7(2) . . ?
C24 C27 C13 119.6(2) . . ?
C38 C28 C26 122.0(3) . . ?
C34 C29 C32 119.3(3) . . ?
C11 C30 C5 121.0(3) . . ?
C25 C31 C41 120.4(3) . . ?
C29 C32 C41 121.3(3) . . ?
O3 C34 C29 124.4(3) . . ?
O3 C34 C25 115.7(3) . . ?
C29 C34 C25 119.9(3) . . ?
C8 C35 C38 121.4(3) . . ?
C28 C38 C35 117.0(3) . . ?
C28 C38 C39 121.1(3) . . ?
C35 C38 C39 121.9(3) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 C40 C3 C6 164.8(2) . . . . ?
C4 C40 C3 C6 -23.0(4) . . . . ?
C19 C40 C3 C5 41.3(3) . . . . ?
C4 C40 C3 C5 -146.5(3) . . . . ?
C19 C40 C3 C15 -83.9(3) . . . . ?
C4 C40 C3 C15 88.2(3) . . . . ?
C19 C40 C4 C12 1.6(4) . . . . ?
C3 C40 C4 C12 -170.6(2) . . . . ?
C19 C40 C4 C1 -179.8(2) . . . . ?
C3 C40 C4 C1 8.0(4) . . . . ?
C10 C1 C4 C12 -176.5(2) . . . . ?
C41 C1 C4 C12 -0.9(4) . . . . ?
C10 C1 C4 C40 5.0(4) . . . . ?
C41 C1 C4 C40 -179.5(2) . . . . ?
C10 C1 C41 C32 112.2(3) . . . . ?
C4 C1 C41 C32 -63.3(4) . . . . ?
C10 C1 C41 C31 -64.1(4) . . . . ?
C4 C1 C41 C31 120.4(3) . . . . ?
C6 C3 C5 C16 136.4(3) . . . . ?
C40 C3 C5 C16 -101.1(3) . . . . ?
C15 C3 C5 C16 20.6(3) . . . . ?
C6 C3 C5 C30 -46.7(3) . . . . ?
C40 C3 C5 C30 75.8(3) . . . . ?
C15 C3 C5 C30 -162.5(2) . . . . ?
C5 C3 C6 C27 -34.1(4) . . . . ?
C40 C3 C6 C27 -156.4(3) . . . . ?
C15 C3 C6 C27 88.7(3) . . . . ?
C5 C3 C6 C10 149.6(2) . . . . ?
C40 C3 C6 C10 27.3(3) . . . . ?
C15 C3 C6 C10 -87.7(3) . . . . ?
C42 O2 C7 C21 -2.3(4) . . . . ?
C42 O2 C7 C19 178.1(3) . . . . ?
C4 C1 C10 C6 -0.3(4) . . . . ?
C41 C1 C10 C6 -175.9(2) . . . . ?
C4 C1 C10 C23 167.9(3) . . . . ?
C41 C1 C10 C23 -7.8(4) . . . . ?
C27 C6 C10 C1 165.6(3) . . . . ?
C3 C6 C10 C1 -17.5(4) . . . . ?
C27 C6 C10 C23 -4.5(3) . . . . ?
C3 C6 C10 C23 172.4(2) . . . . ?
C40 C4 C12 C21 -2.0(4) . . . . ?
C1 C4 C12 C21 179.4(3) . . . . ?
C35 C8 C15 C26 0.8(5) . . . . ?
C35 C8 C15 C3 -176.2(3) . . . . ?
C6 C3 C15 C8 108.2(3) . . . . ?
C5 C3 C15 C8 -130.6(3) . . . . ?
C40 C3 C15 C8 -8.1(4) . . . . ?
C6 C3 C15 C26 -68.7(3) . . . . ?
C5 C3 C15 C26 52.5(3) . . . . ?
C40 C3 C15 C26 175.0(2) . . . . ?
C30 C5 C16 C22 -0.3(4) . . . . ?
C3 C5 C16 C22 176.6(2) . . . . ?
C30 C11 C17 C22 -0.8(4) . . . . ?
C30 C11 C17 C44 176.8(3) . . . . ?
C4 C40 C19 C7 -0.4(4) . . . . ?
C3 C40 C19 C7 172.0(3) . . . . ?
O2 C7 C19 C40 179.1(3) . . . . ?
C21 C7 C19 C40 -0.5(4) . . . . ?
O2 C7 C21 C12 -179.4(3) . . . . ?
C19 C7 C21 C12 0.2(4) . . . . ?
C4 C12 C21 C7 1.1(4) . . . . ?
C11 C17 C22 C16 -0.6(5) . . . . ?
C44 C17 C22 C16 -178.1(3) . . . . ?
C5 C16 C22 C17 1.1(4) . . . . ?
N4 C9 C23 C14 -122(6) . . . . ?
N4 C9 C23 C10 109(6) . . . . ?
N4 C9 C23 C13 -2(6) . . . . ?
N5 C14 C23 C9 119(5) . . . . ?
N5 C14 C23 C10 -112(5) . . . . ?
N5 C14 C23 C13 2(5) . . . . ?
C1 C10 C23 C9 85.0(3) . . . . ?
C6 C10 C23 C9 -105.4(3) . . . . ?
C1 C10 C23 C14 -42.2(4) . . . . ?
C6 C10 C23 C14 127.4(3) . . . . ?
C1 C10 C23 C13 -161.7(3) . . . . ?
C6 C10 C23 C13 7.9(3) . . . . ?
O1 C13 C23 C9 -69.8(3) . . . . ?
C27 C13 C23 C9 109.5(3) . . . . ?
O1 C13 C23 C14 50.2(3) . . . . ?
C27 C13 C23 C14 -130.5(2) . . . . ?
O1 C13 C23 C10 172.0(3) . . . . ?
C27 C13 C23 C10 -8.7(3) . . . . ?
C8 C15 C26 C28 -0.7(5) . . . . ?
C3 C15 C26 C28 176.4(3) . . . . ?
C10 C6 C27 C24 -178.6(3) . . . . ?
C3 C6 C27 C24 4.8(5) . . . . ?
C10 C6 C27 C13 -1.5(3) . . . . ?
C3 C6 C27 C13 -178.1(3) . . . . ?
N2 C24 C27 C6 -145(3) . . . . ?
N2 C24 C27 C13 38(4) . . . . ?
O1 C13 C27 C6 -174.1(3) . . . . ?
C23 C13 C27 C6 6.7(3) . . . . ?
O1 C13 C27 C24 3.3(5) . . . . ?
C23 C13 C27 C24 -175.9(2) . . . . ?
C15 C26 C28 C38 0.4(5) . . . . ?
C17 C11 C30 C5 1.6(4) . . . . ?
C16 C5 C30 C11 -1.0(4) . . . . ?
C3 C5 C30 C11 -178.0(2) . . . . ?
C34 C25 C31 C41 -1.9(5) . . . . ?
C32 C41 C31 C25 -0.6(4) . . . . ?
C1 C41 C31 C25 175.8(3) . . . . ?
C34 C29 C32 C41 -1.3(4) . . . . ?
C31 C41 C32 C29 2.1(4) . . . . ?
C1 C41 C32 C29 -174.2(3) . . . . ?
C43 O3 C34 C29 -6.0(4) . . . . ?
C43 O3 C34 C25 175.1(3) . . . . ?
C32 C29 C34 O3 179.9(3) . . . . ?
C32 C29 C34 C25 -1.2(4) . . . . ?
C31 C25 C34 O3 -178.2(3) . . . . ?
C31 C25 C34 C29 2.8(5) . . . . ?
C15 C8 C35 C38 -0.7(5) . . . . ?
C26 C28 C38 C35 -0.2(6) . . . . ?
C26 C28 C38 C39 -179.5(3) . . . . ?
C8 C35 C38 C28 0.3(6) . . . . ?
C8 C35 C38 C39 179.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        68.25
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.043
_database_code_depnum_ccdc_archive 'CCDC 958310'

data_ydkr

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H27 N3 O5'
_chemical_formula_weight         605.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.0721(2)
_cell_length_b                   13.6832(3)
_cell_length_c                   23.3065(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.6174(9)
_cell_angle_gamma                90.00
_cell_volume                     3196.64(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8983
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36081
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         68.24
_reflns_number_total             5845
_reflns_number_gt                3895
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.9762P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5845
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0426
_refine_ls_wR_factor_ref         0.1368
_refine_ls_wR_factor_gt          0.1027
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.27493(16) 0.24635(13) 0.71101(7) 0.0717(5) Uani 1 1 d . . .
O4 O 0.30932(18) -0.15798(14) 0.63329(8) 0.0896(6) Uani 1 1 d . . .
O5 O -0.41228(18) -0.33307(13) 0.96155(9) 0.0854(6) Uani 1 1 d . . .
C2 C -0.05158(19) 0.08635(15) 0.79781(8) 0.0472(5) Uani 1 1 d . . .
O2 O 0.34249(19) 0.44855(12) 0.83715(9) 0.0852(6) Uani 1 1 d . . .
C3 C 0.10086(19) 0.07355(15) 0.80828(8) 0.0454(5) Uani 1 1 d . . .
C4 C 0.16752(19) 0.17397(15) 0.81641(8) 0.0464(5) Uani 1 1 d . . .
O3 O 0.33181(17) -0.08849(14) 0.97943(7) 0.0761(5) Uani 1 1 d . . .
C5 C 0.2559(2) 0.00326(15) 0.89412(9) 0.0495(5) Uani 1 1 d . . .
C6 C 0.1516(2) 0.01305(15) 0.75822(8) 0.0481(5) Uani 1 1 d . . .
C7 C -0.1020(2) 0.15832(16) 0.76070(9) 0.0524(5) Uani 1 1 d . . .
H1 H -0.0420 0.2004 0.7437 0.063 Uiso 1 1 calc R . .
C8 C 0.3367(2) -0.04824(17) 0.70972(10) 0.0618(6) Uani 1 1 d . . .
H24 H 0.4298 -0.0496 0.7061 0.074 Uiso 1 1 calc R . .
C9 C 0.1100(2) -0.11893(15) 0.92875(9) 0.0516(5) Uani 1 1 d . . .
C10 C -0.1839(2) -0.12379(16) 0.88753(9) 0.0523(5) Uani 1 1 d . . .
C11 C 0.1654(2) 0.22288(16) 0.86855(9) 0.0526(5) Uani 1 1 d . . .
H20 H 0.1236 0.1929 0.8988 0.063 Uiso 1 1 calc R . .
C44 C -0.1413(2) 0.02332(15) 0.82290(9) 0.0485(5) Uani 1 1 d . . .
C12 C 0.2502(2) -0.06815(17) 0.93946(9) 0.0547(5) Uani 1 1 d . . .
C13 C -0.2785(2) -0.09419(17) 0.92369(10) 0.0568(5) Uani 1 1 d . . .
H16 H -0.2901 -0.0265 0.9307 0.068 Uiso 1 1 calc R . .
C14 C 0.2227(2) 0.31431(17) 0.87742(10) 0.0593(6) Uani 1 1 d . . .
H21 H 0.2213 0.3460 0.9136 0.071 Uiso 1 1 calc R . .
C15 C 0.3747(2) 0.05954(18) 0.89157(9) 0.0580(6) Uani 1 1 d . . .
C16 C 0.0669(2) -0.04031(17) 0.71995(10) 0.0600(6) Uani 1 1 d . . .
H25 H -0.0265 -0.0376 0.7227 0.072 Uiso 1 1 calc R . .
C17 C -0.0919(2) -0.05330(15) 0.86304(9) 0.0482(5) Uani 1 1 d . . .
C18 C 0.13635(19) 0.00922(15) 0.86040(8) 0.0459(5) Uani 1 1 d . . .
C45 C -0.2391(2) 0.17125(17) 0.74735(9) 0.0563(5) Uani 1 1 d . . .
C20 C 0.2885(2) 0.00737(16) 0.75217(9) 0.0541(5) Uani 1 1 d . . .
H26 H 0.3493 0.0428 0.7780 0.065 Uiso 1 1 calc R . .
C21 C -0.1721(2) -0.22321(17) 0.87651(10) 0.0594(6) Uani 1 1 d . . .
H17 H -0.1087 -0.2448 0.8517 0.071 Uiso 1 1 calc R . .
C22 C 0.2504(2) -0.10231(18) 0.67226(10) 0.0629(6) Uani 1 1 d . . .
C23 C 0.0408(2) -0.05810(15) 0.87987(8) 0.0477(5) Uani 1 1 d . . .
C24 C -0.2779(2) 0.03726(18) 0.80857(10) 0.0582(6) Uani 1 1 d . . .
H2 H -0.3390 -0.0052 0.8247 0.070 Uiso 1 1 calc R . .
C25 C 0.2809(2) 0.31290(17) 0.78085(11) 0.0639(6) Uani 1 1 d . . .
H22 H 0.3188 0.3443 0.7500 0.077 Uiso 1 1 calc R . .
C26 C 0.0448(2) -0.11728(17) 0.98250(10) 0.0592(6) Uani 1 1 d . . .
C27 C 0.2251(2) 0.22123(16) 0.77265(9) 0.0562(5) Uani 1 1 d . . .
H23 H 0.2263 0.1901 0.7363 0.067 Uiso 1 1 calc R . .
N1 N 0.4748(2) 0.09903(17) 0.89223(9) 0.0766(6) Uani 1 1 d . . .
C29 C -0.3559(2) -0.16169(18) 0.94953(10) 0.0620(6) Uani 1 1 d . . .
H18 H -0.4182 -0.1405 0.9749 0.074 Uiso 1 1 calc R . .
C30 C 0.1156(2) -0.09814(19) 0.67728(10) 0.0681(7) Uani 1 1 d . . .
H27 H 0.0555 -0.1347 0.6517 0.082 Uiso 1 1 calc R . .
C31 C -0.3419(2) -0.26057(18) 0.93818(11) 0.0641(6) Uani 1 1 d . . .
C32 C -0.2508(3) -0.29080(18) 0.90105(11) 0.0667(6) Uani 1 1 d . . .
H19 H -0.2425 -0.3583 0.8925 0.080 Uiso 1 1 calc R . .
C33 C 0.2819(2) 0.35922(16) 0.83335(11) 0.0597(6) Uani 1 1 d . . .
N2 N 0.1564(3) -0.30054(19) 0.90443(12) 0.0993(8) Uani 1 1 d . . .
C35 C 0.1336(2) -0.22129(19) 0.91387(11) 0.0647(6) Uani 1 1 d . . .
C36 C -0.3270(2) 0.11032(18) 0.77187(10) 0.0618(6) Uani 1 1 d . . .
H3 H -0.4206 0.1188 0.7635 0.074 Uiso 1 1 calc R . .
C37 C -0.5108(3) -0.3070(2) 0.99854(14) 0.0908(9) Uani 1 1 d . . .
H4 H -0.4687 -0.2710 1.0319 0.136 Uiso 1 1 calc R . .
H5 H -0.5530 -0.3663 1.0118 0.136 Uiso 1 1 calc R . .
H6 H -0.5785 -0.2657 0.9775 0.136 Uiso 1 1 calc R . .
C38 C -0.4130(3) 0.2598(2) 0.69329(13) 0.0876(9) Uani 1 1 d . . .
H7 H -0.4495 0.2001 0.6747 0.131 Uiso 1 1 calc R . .
H8 H -0.4241 0.3143 0.6659 0.131 Uiso 1 1 calc R . .
H9 H -0.4605 0.2745 0.7270 0.131 Uiso 1 1 calc R . .
C39 C 0.2293(3) -0.2260(2) 0.59953(12) 0.0877(9) Uani 1 1 d . . .
H10 H 0.1800 -0.2666 0.6248 0.132 Uiso 1 1 calc R . .
H11 H 0.2864 -0.2676 0.5781 0.132 Uiso 1 1 calc R . .
H12 H 0.1662 -0.1907 0.5723 0.132 Uiso 1 1 calc R . .
C40 C 0.3506(4) 0.4991(2) 0.88991(16) 0.1217(13) Uani 1 1 d . . .
H13 H 0.2606 0.5159 0.8992 0.183 Uiso 1 1 calc R . .
H14 H 0.4028 0.5590 0.8868 0.183 Uiso 1 1 calc R . .
H15 H 0.3941 0.4576 0.9204 0.183 Uiso 1 1 calc R . .
N3 N 0.0005(2) -0.11498(17) 1.02530(9) 0.0827(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C45 1.358(3) . ?
O1 C38 1.424(3) . ?
O4 C22 1.365(3) . ?
O4 C39 1.418(3) . ?
O5 C31 1.363(3) . ?
O5 C37 1.422(3) . ?
C2 C7 1.375(3) . ?
C2 C44 1.416(3) . ?
C2 C3 1.541(3) . ?
O2 C33 1.365(3) . ?
O2 C40 1.406(4) . ?
C3 C18 1.514(3) . ?
C3 C4 1.533(3) . ?
C3 C6 1.557(3) . ?
C4 C27 1.382(3) . ?
C4 C11 1.389(3) . ?
O3 C12 1.213(2) . ?
C5 C18 1.375(3) . ?
C5 C15 1.429(3) . ?
C5 C12 1.445(3) . ?
C6 C16 1.381(3) . ?
C6 C20 1.402(3) . ?
C7 C45 1.396(3) . ?
C8 C20 1.374(3) . ?
C8 C22 1.384(3) . ?
C9 C35 1.468(3) . ?
C9 C26 1.470(3) . ?
C9 C23 1.524(3) . ?
C9 C12 1.571(3) . ?
C10 C13 1.392(3) . ?
C10 C21 1.392(3) . ?
C10 C17 1.490(3) . ?
C11 C14 1.385(3) . ?
C44 C24 1.397(3) . ?
C44 C17 1.460(3) . ?
C13 C29 1.384(3) . ?
C14 C33 1.381(3) . ?
C15 N1 1.143(3) . ?
C16 C30 1.397(3) . ?
C17 C23 1.357(3) . ?
C18 C23 1.437(3) . ?
C45 C36 1.380(3) . ?
C21 C32 1.378(3) . ?
C22 C30 1.375(3) . ?
C24 C36 1.376(3) . ?
C25 C33 1.377(3) . ?
C25 C27 1.380(3) . ?
C26 N3 1.132(3) . ?
C29 C31 1.388(3) . ?
C31 C32 1.385(3) . ?
N2 C35 1.134(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C45 O1 C38 118.1(2) . . ?
C22 O4 C39 118.4(2) . . ?
C31 O5 C37 118.7(2) . . ?
C7 C2 C44 118.98(18) . . ?
C7 C2 C3 118.84(18) . . ?
C44 C2 C3 122.11(18) . . ?
C33 O2 C40 119.0(2) . . ?
C18 C3 C4 110.84(16) . . ?
C18 C3 C2 110.27(16) . . ?
C4 C3 C2 109.59(16) . . ?
C18 C3 C6 102.89(15) . . ?
C4 C3 C6 113.41(16) . . ?
C2 C3 C6 109.67(16) . . ?
C27 C4 C11 117.6(2) . . ?
C27 C4 C3 122.59(19) . . ?
C11 C4 C3 119.72(17) . . ?
C18 C5 C15 129.38(19) . . ?
C18 C5 C12 111.27(18) . . ?
C15 C5 C12 119.25(19) . . ?
C16 C6 C20 117.17(19) . . ?
C16 C6 C3 122.56(18) . . ?
C20 C6 C3 120.20(18) . . ?
C2 C7 C45 121.8(2) . . ?
C20 C8 C22 120.4(2) . . ?
C35 C9 C26 108.20(19) . . ?
C35 C9 C23 114.68(19) . . ?
C26 C9 C23 114.77(17) . . ?
C35 C9 C12 107.18(18) . . ?
C26 C9 C12 109.09(18) . . ?
C23 C9 C12 102.44(16) . . ?
C13 C10 C21 118.2(2) . . ?
C13 C10 C17 122.1(2) . . ?
C21 C10 C17 119.61(19) . . ?
C14 C11 C4 121.6(2) . . ?
C24 C44 C2 118.14(19) . . ?
C24 C44 C17 121.15(19) . . ?
C2 C44 C17 120.71(18) . . ?
O3 C12 C5 130.1(2) . . ?
O3 C12 C9 123.5(2) . . ?
C5 C12 C9 106.42(17) . . ?
C29 C13 C10 121.1(2) . . ?
C33 C14 C11 119.7(2) . . ?
N1 C15 C5 174.6(3) . . ?
C6 C16 C30 121.5(2) . . ?
C23 C17 C44 118.97(18) . . ?
C23 C17 C10 119.35(19) . . ?
C44 C17 C10 121.64(18) . . ?
C5 C18 C23 110.96(18) . . ?
C5 C18 C3 128.17(18) . . ?
C23 C18 C3 120.86(17) . . ?
O1 C45 C36 125.0(2) . . ?
O1 C45 C7 115.6(2) . . ?
C36 C45 C7 119.5(2) . . ?
C8 C20 C6 121.6(2) . . ?
C32 C21 C10 121.1(2) . . ?
O4 C22 C30 125.2(2) . . ?
O4 C22 C8 115.6(2) . . ?
C30 C22 C8 119.2(2) . . ?
C17 C23 C18 123.27(19) . . ?
C17 C23 C9 127.45(18) . . ?
C18 C23 C9 108.34(17) . . ?
C36 C24 C44 122.2(2) . . ?
C33 C25 C27 120.6(2) . . ?
N3 C26 C9 176.6(3) . . ?
C25 C27 C4 121.2(2) . . ?
C13 C29 C31 119.7(2) . . ?
C22 C30 C16 120.2(2) . . ?
O5 C31 C32 115.7(2) . . ?
O5 C31 C29 124.5(2) . . ?
C32 C31 C29 119.7(2) . . ?
C21 C32 C31 120.1(2) . . ?
O2 C33 C25 115.7(2) . . ?
O2 C33 C14 125.0(2) . . ?
C25 C33 C14 119.3(2) . . ?
N2 C35 C9 176.8(3) . . ?
C24 C36 C45 119.3(2) . . ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C7 C2 C3 C18 166.08(18) . . . . ?
C44 C2 C3 C18 -17.1(3) . . . . ?
C7 C2 C3 C4 43.8(2) . . . . ?
C44 C2 C3 C4 -139.41(19) . . . . ?
C7 C2 C3 C6 -81.3(2) . . . . ?
C44 C2 C3 C6 95.5(2) . . . . ?
C18 C3 C4 C27 138.4(2) . . . . ?
C2 C3 C4 C27 -99.6(2) . . . . ?
C6 C3 C4 C27 23.3(3) . . . . ?
C18 C3 C4 C11 -44.9(2) . . . . ?
C2 C3 C4 C11 77.1(2) . . . . ?
C6 C3 C4 C11 -160.01(18) . . . . ?
C18 C3 C6 C16 102.2(2) . . . . ?
C4 C3 C6 C16 -138.0(2) . . . . ?
C2 C3 C6 C16 -15.2(3) . . . . ?
C18 C3 C6 C20 -74.8(2) . . . . ?
C4 C3 C6 C20 45.0(3) . . . . ?
C2 C3 C6 C20 167.87(18) . . . . ?
C44 C2 C7 C45 0.3(3) . . . . ?
C3 C2 C7 C45 177.22(19) . . . . ?
C27 C4 C11 C14 -2.2(3) . . . . ?
C3 C4 C11 C14 -179.07(19) . . . . ?
C7 C2 C44 C24 0.1(3) . . . . ?
C3 C2 C44 C24 -176.67(19) . . . . ?
C7 C2 C44 C17 -179.28(19) . . . . ?
C3 C2 C44 C17 3.9(3) . . . . ?
C18 C5 C12 O3 -174.2(2) . . . . ?
C15 C5 C12 O3 2.6(4) . . . . ?
C18 C5 C12 C9 5.1(2) . . . . ?
C15 C5 C12 C9 -178.12(19) . . . . ?
C35 C9 C12 O3 -66.8(3) . . . . ?
C26 C9 C12 O3 50.1(3) . . . . ?
C23 C9 C12 O3 172.1(2) . . . . ?
C35 C9 C12 C5 113.8(2) . . . . ?
C26 C9 C12 C5 -129.25(19) . . . . ?
C23 C9 C12 C5 -7.2(2) . . . . ?
C21 C10 C13 C29 2.0(3) . . . . ?
C17 C10 C13 C29 -174.9(2) . . . . ?
C4 C11 C14 C33 1.0(3) . . . . ?
C18 C5 C15 N1 -165(3) . . . . ?
C12 C5 C15 N1 19(3) . . . . ?
C20 C6 C16 C30 0.5(3) . . . . ?
C3 C6 C16 C30 -176.5(2) . . . . ?
C24 C44 C17 C23 -173.8(2) . . . . ?
C2 C44 C17 C23 5.6(3) . . . . ?
C24 C44 C17 C10 3.9(3) . . . . ?
C2 C44 C17 C10 -176.69(18) . . . . ?
C13 C10 C17 C23 113.2(2) . . . . ?
C21 C10 C17 C23 -63.7(3) . . . . ?
C13 C10 C17 C44 -64.5(3) . . . . ?
C21 C10 C17 C44 118.6(2) . . . . ?
C15 C5 C18 C23 -176.9(2) . . . . ?
C12 C5 C18 C23 -0.5(2) . . . . ?
C15 C5 C18 C3 4.4(4) . . . . ?
C12 C5 C18 C3 -179.19(19) . . . . ?
C4 C3 C18 C5 -37.1(3) . . . . ?
C2 C3 C18 C5 -158.6(2) . . . . ?
C6 C3 C18 C5 84.4(2) . . . . ?
C4 C3 C18 C23 144.32(18) . . . . ?
C2 C3 C18 C23 22.8(2) . . . . ?
C6 C3 C18 C23 -94.1(2) . . . . ?
C38 O1 C45 C36 -4.7(3) . . . . ?
C38 O1 C45 C7 176.6(2) . . . . ?
C2 C7 C45 O1 178.73(19) . . . . ?
C2 C7 C45 C36 -0.1(3) . . . . ?
C22 C8 C20 C6 -1.4(4) . . . . ?
C16 C6 C20 C8 0.5(3) . . . . ?
C3 C6 C20 C8 177.6(2) . . . . ?
C13 C10 C21 C32 -0.5(3) . . . . ?
C17 C10 C21 C32 176.5(2) . . . . ?
C39 O4 C22 C30 -7.9(4) . . . . ?
C39 O4 C22 C8 170.7(2) . . . . ?
C20 C8 C22 O4 -177.4(2) . . . . ?
C20 C8 C22 C30 1.3(4) . . . . ?
C44 C17 C23 C18 0.4(3) . . . . ?
C10 C17 C23 C18 -177.38(18) . . . . ?
C44 C17 C23 C9 168.02(19) . . . . ?
C10 C17 C23 C9 -9.8(3) . . . . ?
C5 C18 C23 C17 165.2(2) . . . . ?
C3 C18 C23 C17 -16.0(3) . . . . ?
C5 C18 C23 C9 -4.5(2) . . . . ?
C3 C18 C23 C9 174.31(17) . . . . ?
C35 C9 C23 C17 82.2(3) . . . . ?
C26 C9 C23 C17 -44.0(3) . . . . ?
C12 C9 C23 C17 -162.1(2) . . . . ?
C35 C9 C23 C18 -108.7(2) . . . . ?
C26 C9 C23 C18 125.1(2) . . . . ?
C12 C9 C23 C18 7.0(2) . . . . ?
C2 C44 C24 C36 -0.9(3) . . . . ?
C17 C44 C24 C36 178.5(2) . . . . ?
C35 C9 C26 N3 100(4) . . . . ?
C23 C9 C26 N3 -130(4) . . . . ?
C12 C9 C26 N3 -16(4) . . . . ?
C33 C25 C27 C4 0.8(4) . . . . ?
C11 C4 C27 C25 1.3(3) . . . . ?
C3 C4 C27 C25 178.1(2) . . . . ?
C10 C13 C29 C31 -1.7(4) . . . . ?
O4 C22 C30 C16 178.3(2) . . . . ?
C8 C22 C30 C16 -0.3(4) . . . . ?
C6 C16 C30 C22 -0.6(4) . . . . ?
C37 O5 C31 C32 -177.9(2) . . . . ?
C37 O5 C31 C29 2.5(4) . . . . ?
C13 C29 C31 O5 179.5(2) . . . . ?
C13 C29 C31 C32 0.0(4) . . . . ?
C10 C21 C32 C31 -1.2(4) . . . . ?
O5 C31 C32 C21 -178.1(2) . . . . ?
C29 C31 C32 C21 1.5(4) . . . . ?
C40 O2 C33 C25 -178.3(3) . . . . ?
C40 O2 C33 C14 2.2(4) . . . . ?
C27 C25 C33 O2 178.4(2) . . . . ?
C27 C25 C33 C14 -2.1(4) . . . . ?
C11 C14 C33 O2 -179.4(2) . . . . ?
C11 C14 C33 C25 1.2(3) . . . . ?
C26 C9 C35 N2 -72(5) . . . . ?
C23 C9 C35 N2 158(5) . . . . ?
C12 C9 C35 N2 45(5) . . . . ?
C44 C24 C36 C45 1.2(3) . . . . ?
O1 C45 C36 C24 -179.4(2) . . . . ?
C7 C45 C36 C24 -0.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.156
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.039
_database_code_depnum_ccdc_archive 'CCDC 958311'
