# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
#TrackingRef 'web_deposit_cif_file_0_LiMeng_1355710306.c.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H31 N O4 S2'
_chemical_formula_sum            'C37 H31 N O4 S2'
_chemical_formula_weight         617.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.848(2)
_cell_length_b                   12.546(3)
_cell_length_c                   12.957(3)
_cell_angle_alpha                85.32(3)
_cell_angle_beta                 80.81(3)
_cell_angle_gamma                69.90(3)
_cell_volume                     1483.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5458
_cell_measurement_theta_min      1.5928
_cell_measurement_theta_max      27.4770

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             648
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8228
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13363
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6727
_reflns_number_gt                6030
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_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)+(0.0697P)²+1.3417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6727
_refine_ls_number_parameters     419
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0602
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1498
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.076
_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
S1 S 0.71833(8) -0.46066(6) 0.12283(6) 0.04224(19) Uani 1 1 d . . .
C34 C 0.5566(2) -0.46488(17) 0.18494(18) 0.0251(4) Uani 1 1 d . . .
H34 H 0.5208 -0.5262 0.1850 0.030 Uiso 1 1 calc R . .
O1 O 0.73847(16) -0.15793(13) 0.26997(13) 0.0282(3) Uani 1 1 d . A .
O2 O 0.69499(17) 0.17560(15) 0.06313(12) 0.0304(4) Uani 1 1 d . . .
O3 O -0.13507(17) 0.28549(14) 0.61301(13) 0.0305(4) Uani 1 1 d . A .
O4 O 0.12239(18) 0.52254(13) 0.63390(13) 0.0293(4) Uani 1 1 d . . .
N1 N -0.03093(19) 0.41739(15) 0.64292(14) 0.0232(4) Uani 1 1 d . A .
S2 S 1.1724(3) 0.2353(3) 0.0918(2) 0.0372(5) Uani 0.614(4) 1 d PDU A 1
C1 C 1.1406(10) 0.1227(10) 0.0389(11) 0.045(3) Uani 0.614(4) 1 d PDU A 1
H1 H 1.2093 0.0675 -0.0066 0.054 Uiso 0.614(4) 1 calc PR A 1
S2' S 1.1687(5) 0.1299(4) 0.0287(5) 0.0407(8) Uani 0.386(4) 1 d PDU A 2
C1' C 1.1436(12) 0.2497(13) 0.1015(13) 0.030(3) Uani 0.386(4) 1 d PDU A 2
H1' H 1.2130 0.2871 0.1006 0.036 Uiso 0.386(4) 1 calc PR A 2
C2 C 0.9992(2) 0.1285(2) 0.07493(19) 0.0325(5) Uani 1 1 d D . .
H2A H 0.9571 0.0776 0.0536 0.039 Uiso 0.614(4) 1 calc PR A 1
H2B H 0.9603 0.0748 0.0552 0.039 Uiso 0.386(4) 1 calc PR A 2
C3 C 0.9220(2) 0.21485(18) 0.14540(16) 0.0233(4) Uani 1 1 d . A .
C4 C 1.0051(2) 0.28061(19) 0.16084(18) 0.0280(5) Uani 1 1 d D . .
H4B H 0.9705 0.3416 0.2079 0.034 Uiso 0.386(4) 1 calc PR A 2
H4A H 0.9710 0.3438 0.2053 0.034 Uiso 0.614(4) 1 calc PR A 1
C5 C 0.6647(2) 0.20660(17) 0.16558(15) 0.0213(4) Uani 1 1 d . A .
C6 C 0.7767(2) 0.22929(16) 0.20598(16) 0.0207(4) Uani 1 1 d . . .
C7 C 0.7471(2) 0.26517(17) 0.30872(16) 0.0210(4) Uani 1 1 d . A .
H7 H 0.8189 0.2850 0.3360 0.025 Uiso 1 1 calc R . .
C8 C 0.6172(2) 0.27311(16) 0.37272(15) 0.0195(4) Uani 1 1 d . . .
C9 C 0.5123(2) 0.24099(16) 0.33412(15) 0.0186(4) Uani 1 1 d . A .
C10 C 0.5341(2) 0.21321(17) 0.22873(16) 0.0206(4) Uani 1 1 d . . .
H10 H 0.4592 0.1988 0.2003 0.025 Uiso 1 1 calc R A .
C11 C 0.5772(3) 0.1732(3) 0.01372(19) 0.0425(7) Uani 1 1 d . . .
H11C H 0.6125 0.1533 -0.0597 0.064 Uiso 1 1 calc R . .
H11B H 0.5010 0.2481 0.0173 0.064 Uiso 1 1 calc R . .
H11A H 0.5369 0.1165 0.0495 0.064 Uiso 1 1 calc R . .
C12 C 0.5809(2) 0.31832(18) 0.48123(16) 0.0224(4) Uani 1 1 d . A .
H12B H 0.6465 0.3602 0.4911 0.027 Uiso 1 1 calc R . .
H12A H 0.5936 0.2550 0.5337 0.027 Uiso 1 1 calc R . .
C13 C 0.4217(2) 0.39802(17) 0.49451(16) 0.0219(4) Uani 1 1 d . . .
H13B H 0.3939 0.4297 0.5654 0.026 Uiso 1 1 calc R A .
H13A H 0.4097 0.4618 0.4426 0.026 Uiso 1 1 calc R . .
C14 C 0.3255(2) 0.33143(16) 0.47886(15) 0.0190(4) Uani 1 1 d . A .
C15 C 0.3789(2) 0.24232(17) 0.40657(15) 0.0188(4) Uani 1 1 d . . .
C16 C 0.3056(2) 0.16279(16) 0.40585(15) 0.0188(4) Uani 1 1 d . A .
C17 C 0.1633(2) 0.18476(17) 0.46302(16) 0.0204(4) Uani 1 1 d . . .
C18 C 0.1068(2) 0.27950(17) 0.52468(15) 0.0211(4) Uani 1 1 d . A .
C19 C 0.1877(2) 0.34961(17) 0.53455(15) 0.0196(4) Uani 1 1 d . . .
C20 C 0.0982(2) 0.44052(17) 0.60820(16) 0.0215(4) Uani 1 1 d . A .
C21 C -0.0344(2) 0.32234(18) 0.59568(16) 0.0229(4) Uani 1 1 d . . .
C22 C 0.0818(2) 0.10352(18) 0.45670(17) 0.0246(4) Uani 1 1 d . A .
H22A H -0.0247 0.1450 0.4688 0.030 Uiso 1 1 calc R . .
H22B H 0.1054 0.0435 0.5121 0.030 Uiso 1 1 calc R . .
C23 C 0.1228(2) 0.04903(18) 0.34989(16) 0.0226(4) Uani 1 1 d . . .
H23B H 0.0749 -0.0085 0.3491 0.027 Uiso 1 1 calc R A .
H23A H 0.0892 0.1076 0.2949 0.027 Uiso 1 1 calc R . .
C24 C 0.2859(2) -0.00628(17) 0.32863(15) 0.0193(4) Uani 1 1 d . A .
C25 C 0.3748(2) 0.05096(17) 0.35564(15) 0.0189(4) Uani 1 1 d . . .
C26 C 0.5267(2) -0.00367(17) 0.34044(16) 0.0204(4) Uani 1 1 d . A .
H26 H 0.5877 0.0313 0.3635 0.024 Uiso 1 1 calc R . .
C27 C 0.5897(2) -0.10770(17) 0.29243(16) 0.0214(4) Uani 1 1 d . . .
C28 C 0.5020(2) -0.16698(17) 0.26704(15) 0.0201(4) Uani 1 1 d . A .
C29 C 0.3506(2) -0.11353(17) 0.28671(15) 0.0209(4) Uani 1 1 d . . .
H29 H 0.2892 -0.1523 0.2707 0.025 Uiso 1 1 calc R A .
C30 C 0.8243(2) -0.0864(2) 0.2648(2) 0.0310(5) Uani 1 1 d . . .
H30A H 0.7862 -0.0205 0.2186 0.047 Uiso 1 1 calc R A .
H30C H 0.9258 -0.1287 0.2373 0.047 Uiso 1 1 calc R . .
H30B H 0.8201 -0.0606 0.3350 0.047 Uiso 1 1 calc R . .
C31 C 0.6940(2) -0.32893(19) 0.16269(18) 0.0280(5) Uani 1 1 d . A .
H31 H 0.7641 -0.2916 0.1449 0.034 Uiso 1 1 calc R . .
C32 C 0.5614(2) -0.28242(17) 0.22360(16) 0.0224(4) Uani 1 1 d . . .
C33 C 0.4811(3) -0.35908(18) 0.23841(18) 0.0280(5) Uani 1 1 d . A .
H33 H 0.3876 -0.3425 0.2792 0.034 Uiso 1 1 calc R . .
C35 C -0.1522(2) 0.49097(18) 0.71391(16) 0.0254(4) Uani 1 1 d . . .
H35A H -0.2434 0.4783 0.7049 0.031 Uiso 1 1 calc R A .
H35B H -0.1640 0.5712 0.6940 0.031 Uiso 1 1 calc R . .
C36 C -0.1315(3) 0.4711(2) 0.82836(18) 0.0325(5) Uani 1 1 d . A .
H36A H -0.0399 0.4833 0.8371 0.039 Uiso 1 1 calc R . .
H36B H -0.2130 0.5284 0.8700 0.039 Uiso 1 1 calc R . .
C37 C -0.1250(4) 0.3545(2) 0.8719(2) 0.0450(7) Uani 1 1 d . . .
H37A H -0.0407 0.2971 0.8343 0.067 Uiso 1 1 calc R A .
H37B H -0.2148 0.3410 0.8631 0.067 Uiso 1 1 calc R . .
H37C H -0.1154 0.3495 0.9464 0.067 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
S1 C34 1.682(2) . ?
S1 C31 1.698(2) . ?
C34 C33 1.450(3) . ?
C34 H34 0.9500 . ?
O1 C27 1.374(2) . ?
O1 C30 1.420(3) . ?
O2 C5 1.371(2) . ?
O2 C11 1.422(3) . ?
O3 C21 1.214(3) . ?
O4 C20 1.215(3) . ?
N1 C21 1.397(3) . ?
N1 C20 1.398(3) . ?
N1 C35 1.468(3) . ?
S2 C4 1.675(3) . ?
S2 C1 1.759(9) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9500 . ?
S2' C2 1.687(5) . ?
S2' C1' 1.764(9) . ?
C1' C4 1.397(9) . ?
C1' H1' 0.9500 . ?
C2 C3 1.400(3) . ?
C2 H2A 0.9500 . ?
C2 H2B 0.9500 . ?
C3 C4 1.391(3) . ?
C3 C6 1.477(3) . ?
C4 H4B 0.9500 . ?
C4 H4A 0.9500 . ?
C5 C10 1.390(3) . ?
C5 C6 1.413(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.386(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(3) . ?
C8 C12 1.502(3) . ?
C9 C10 1.402(3) . ?
C9 C15 1.483(3) . ?
C10 H10 0.9500 . ?
C11 H11C 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11A 0.9800 . ?
C12 C13 1.534(3) . ?
C12 H12B 0.9900 . ?
C12 H12A 0.9900 . ?
C13 C14 1.506(3) . ?
C13 H13B 0.9900 . ?
C13 H13A 0.9900 . ?
C14 C19 1.384(3) . ?
C14 C15 1.419(3) . ?
C15 C16 1.419(3) . ?
C16 C17 1.423(3) . ?
C16 C25 1.485(3) . ?
C17 C18 1.385(3) . ?
C17 C22 1.512(3) . ?
C18 C19 1.399(3) . ?
C18 C21 1.492(3) . ?
C19 C20 1.485(3) . ?
C22 C23 1.527(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.504(3) . ?
C23 H23B 0.9900 . ?
C23 H23A 0.9900 . ?
C24 C29 1.389(3) . ?
C24 C25 1.406(3) . ?
C25 C26 1.403(3) . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.407(3) . ?
C28 C29 1.399(3) . ?
C28 C32 1.484(3) . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30C 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.375(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.425(3) . ?
C33 H33 0.9500 . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.509(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C34 S1 C31 94.95(11) . . ?
C33 C34 S1 108.42(15) . . ?
C33 C34 H34 125.8 . . ?
S1 C34 H34 125.8 . . ?
C27 O1 C30 117.07(17) . . ?
C5 O2 C11 117.71(17) . . ?
C21 N1 C20 111.99(17) . . ?
C21 N1 C35 124.73(17) . . ?
C20 N1 C35 123.09(17) . . ?
C4 S2 C1 93.1(3) . . ?
C2 C1 S2 108.1(6) . . ?
C2 C1 H1 125.9 . . ?
S2 C1 H1 125.9 . . ?
C2 S2' C1' 92.2(4) . . ?
C4 C1' S2' 108.8(7) . . ?
C4 C1' H1' 125.6 . . ?
S2' C1' H1' 125.6 . . ?
C1 C2 C3 115.0(5) . . ?
C1 C2 S2' 3.5(7) . . ?
C3 C2 S2' 112.8(2) . . ?
C1 C2 H2A 122.5 . . ?
C3 C2 H2A 122.5 . . ?
S2' C2 H2A 124.6 . . ?
C1 C2 H2B 121.3 . . ?
C3 C2 H2B 123.6 . . ?
S2' C2 H2B 123.6 . . ?
H2A C2 H2B 2.8 . . ?
C4 C3 C2 111.62(19) . . ?
C4 C3 C6 122.60(19) . . ?
C2 C3 C6 125.47(19) . . ?
C3 C4 C1' 114.5(5) . . ?
C3 C4 S2 112.05(19) . . ?
C1' C4 S2 3.5(8) . . ?
C3 C4 H4B 122.7 . . ?
C1' C4 H4B 122.7 . . ?
S2 C4 H4B 125.1 . . ?
C3 C4 H4A 124.0 . . ?
C1' C4 H4A 121.5 . . ?
S2 C4 H4A 124.0 . . ?
H4B C4 H4A 2.6 . . ?
O2 C5 C10 123.26(18) . . ?
O2 C5 C6 116.06(18) . . ?
C10 C5 C6 120.66(18) . . ?
C7 C6 C5 117.38(18) . . ?
C7 C6 C3 119.43(18) . . ?
C5 C6 C3 123.18(19) . . ?
C8 C7 C6 122.72(18) . . ?
C8 C7 H7 118.6 . . ?
C6 C7 H7 118.6 . . ?
C7 C8 C9 119.03(18) . . ?
C7 C8 C12 122.94(18) . . ?
C9 C8 C12 118.00(17) . . ?
C8 C9 C10 119.33(18) . . ?
C8 C9 C15 117.98(17) . . ?
C10 C9 C15 122.65(17) . . ?
C5 C10 C9 120.44(18) . . ?
C5 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
O2 C11 H11C 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11C C11 H11B 109.5 . . ?
O2 C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
C8 C12 C13 107.70(17) . . ?
C8 C12 H12B 110.2 . . ?
C13 C12 H12B 110.2 . . ?
C8 C12 H12A 110.2 . . ?
C13 C12 H12A 110.2 . . ?
H12B C12 H12A 108.5 . . ?
C14 C13 C12 108.59(16) . . ?
C14 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
C14 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
H13B C13 H13A 108.4 . . ?
C19 C14 C15 117.30(18) . . ?
C19 C14 C13 123.34(18) . . ?
C15 C14 C13 119.32(17) . . ?
C14 C15 C16 120.64(18) . . ?
C14 C15 C9 115.07(17) . . ?
C16 C15 C9 124.28(17) . . ?
C15 C16 C17 119.60(18) . . ?
C15 C16 C25 123.24(17) . . ?
C17 C16 C25 116.93(17) . . ?
C18 C17 C16 117.79(18) . . ?
C18 C17 C22 122.74(18) . . ?
C16 C17 C22 119.44(18) . . ?
C17 C18 C19 121.82(18) . . ?
C17 C18 C21 130.48(18) . . ?
C19 C18 C21 107.56(17) . . ?
C14 C19 C18 121.72(18) . . ?
C14 C19 C20 129.93(18) . . ?
C18 C19 C20 108.33(17) . . ?
O4 C20 N1 123.85(19) . . ?
O4 C20 C19 130.18(19) . . ?
N1 C20 C19 105.93(17) . . ?
O3 C21 N1 124.32(19) . . ?
O3 C21 C18 129.55(19) . . ?
N1 C21 C18 106.13(17) . . ?
C17 C22 C23 110.93(17) . . ?
C17 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 109.10(17) . . ?
C24 C23 H23B 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C24 C23 H23A 109.9 . . ?
C22 C23 H23A 109.9 . . ?
H23B C23 H23A 108.3 . . ?
C29 C24 C25 119.36(18) . . ?
C29 C24 C23 121.92(18) . . ?
C25 C24 C23 118.68(18) . . ?
C26 C25 C24 118.32(18) . . ?
C26 C25 C16 122.19(18) . . ?
C24 C25 C16 119.35(18) . . ?
C27 C26 C25 121.44(18) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
O1 C27 C26 121.96(18) . . ?
O1 C27 C28 117.44(18) . . ?
C26 C27 C28 120.58(18) . . ?
C29 C28 C27 117.11(18) . . ?
C29 C28 C32 119.22(18) . . ?
C27 C28 C32 123.66(18) . . ?
C24 C29 C28 122.92(18) . . ?
C24 C29 H29 118.5 . . ?
C28 C29 H29 118.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
O1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30C C30 H30B 109.5 . . ?
C32 C31 S1 112.35(17) . . ?
C32 C31 H31 123.8 . . ?
S1 C31 H31 123.8 . . ?
C31 C32 C33 111.03(19) . . ?
C31 C32 C28 126.53(19) . . ?
C33 C32 C28 122.41(19) . . ?
C32 C33 C34 113.24(19) . . ?
C32 C33 H33 123.4 . . ?
C34 C33 H33 123.4 . . ?
N1 C35 C36 113.75(18) . . ?
N1 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
N1 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C37 C36 C35 114.5(2) . . ?
C37 C36 H36A 108.6 . . ?
C35 C36 H36A 108.6 . . ?
C37 C36 H36B 108.6 . . ?
C35 C36 H36B 108.6 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
C31 S1 C34 C33 0.17(18) . . . . ?
C4 S2 C1 C2 2.1(9) . . . . ?
C2 S2' C1' C4 1.7(12) . . . . ?
S2 C1 C2 C3 -2.9(11) . . . . ?
S2 C1 C2 S2' 49(11) . . . . ?
C1' S2' C2 C1 -130(12) . . . . ?
C1' S2' C2 C3 -0.7(8) . . . . ?
C1 C2 C3 C4 2.5(8) . . . . ?
S2' C2 C3 C4 -0.5(4) . . . . ?
C1 C2 C3 C6 -171.2(7) . . . . ?
S2' C2 C3 C6 -174.2(3) . . . . ?
C2 C3 C4 C1' 1.9(10) . . . . ?
C6 C3 C4 C1' 175.8(10) . . . . ?
C2 C3 C4 S2 -0.8(3) . . . . ?
C6 C3 C4 S2 173.1(2) . . . . ?
S2' C1' C4 C3 -2.4(14) . . . . ?
S2' C1' C4 S2 43(12) . . . . ?
C1 S2 C4 C3 -0.8(6) . . . . ?
C1 S2 C4 C1' -136(13) . . . . ?
C11 O2 C5 C10 13.4(3) . . . . ?
C11 O2 C5 C6 -168.2(2) . . . . ?
O2 C5 C6 C7 177.63(18) . . . . ?
C10 C5 C6 C7 -4.0(3) . . . . ?
O2 C5 C6 C3 -3.4(3) . . . . ?
C10 C5 C6 C3 174.97(19) . . . . ?
C4 C3 C6 C7 -31.1(3) . . . . ?
C2 C3 C6 C7 141.9(2) . . . . ?
C4 C3 C6 C5 150.0(2) . . . . ?
C2 C3 C6 C5 -37.0(3) . . . . ?
C5 C6 C7 C8 3.5(3) . . . . ?
C3 C6 C7 C8 -175.43(19) . . . . ?
C6 C7 C8 C9 1.8(3) . . . . ?
C6 C7 C8 C12 -176.22(19) . . . . ?
C7 C8 C9 C10 -6.7(3) . . . . ?
C12 C8 C9 C10 171.38(18) . . . . ?
C7 C8 C9 C15 175.65(18) . . . . ?
C12 C8 C9 C15 -6.2(3) . . . . ?
O2 C5 C10 C9 177.39(19) . . . . ?
C6 C5 C10 C9 -0.9(3) . . . . ?
C8 C9 C10 C5 6.3(3) . . . . ?
C15 C9 C10 C5 -176.16(18) . . . . ?
C7 C8 C12 C13 136.4(2) . . . . ?
C9 C8 C12 C13 -41.7(2) . . . . ?
C8 C12 C13 C14 59.7(2) . . . . ?
C12 C13 C14 C19 144.19(19) . . . . ?
C12 C13 C14 C15 -33.3(2) . . . . ?
C19 C14 C15 C16 -11.3(3) . . . . ?
C13 C14 C15 C16 166.42(18) . . . . ?
C19 C14 C15 C9 168.19(17) . . . . ?
C13 C14 C15 C9 -14.1(3) . . . . ?
C8 C9 C15 C14 36.1(3) . . . . ?
C10 C9 C15 C14 -141.4(2) . . . . ?
C8 C9 C15 C16 -144.5(2) . . . . ?
C10 C9 C15 C16 38.0(3) . . . . ?
C14 C15 C16 C17 12.4(3) . . . . ?
C9 C15 C16 C17 -167.00(18) . . . . ?
C14 C15 C16 C25 -161.96(18) . . . . ?
C9 C15 C16 C25 18.6(3) . . . . ?
C15 C16 C17 C18 -5.3(3) . . . . ?
C25 C16 C17 C18 169.39(18) . . . . ?
C15 C16 C17 C22 176.24(18) . . . . ?
C25 C16 C17 C22 -9.1(3) . . . . ?
C16 C17 C18 C19 -2.5(3) . . . . ?
C22 C17 C18 C19 175.90(19) . . . . ?
C16 C17 C18 C21 -177.5(2) . . . . ?
C22 C17 C18 C21 0.9(3) . . . . ?
C15 C14 C19 C18 3.4(3) . . . . ?
C13 C14 C19 C18 -174.17(19) . . . . ?
C15 C14 C19 C20 -174.48(19) . . . . ?
C13 C14 C19 C20 7.9(3) . . . . ?
C17 C18 C19 C14 3.5(3) . . . . ?
C21 C18 C19 C14 179.51(18) . . . . ?
C17 C18 C19 C20 -178.21(18) . . . . ?
C21 C18 C19 C20 -2.2(2) . . . . ?
C21 N1 C20 O4 175.8(2) . . . . ?
C35 N1 C20 O4 0.6(3) . . . . ?
C21 N1 C20 C19 -2.0(2) . . . . ?
C35 N1 C20 C19 -177.21(18) . . . . ?
C14 C19 C20 O4 3.1(4) . . . . ?
C18 C19 C20 O4 -175.0(2) . . . . ?
C14 C19 C20 N1 -179.3(2) . . . . ?
C18 C19 C20 N1 2.6(2) . . . . ?
C20 N1 C21 O3 -179.9(2) . . . . ?
C35 N1 C21 O3 -4.8(3) . . . . ?
C20 N1 C21 C18 0.7(2) . . . . ?
C35 N1 C21 C18 175.81(18) . . . . ?
C17 C18 C21 O3 -2.8(4) . . . . ?
C19 C18 C21 O3 -178.4(2) . . . . ?
C17 C18 C21 N1 176.6(2) . . . . ?
C19 C18 C21 N1 1.0(2) . . . . ?
C18 C17 C22 C23 150.2(2) . . . . ?
C16 C17 C22 C23 -31.4(3) . . . . ?
C17 C22 C23 C24 54.9(2) . . . . ?
C22 C23 C24 C29 136.4(2) . . . . ?
C22 C23 C24 C25 -41.3(2) . . . . ?
C29 C24 C25 C26 -0.9(3) . . . . ?
C23 C24 C25 C26 176.84(18) . . . . ?
C29 C24 C25 C16 -176.65(17) . . . . ?
C23 C24 C25 C16 1.1(3) . . . . ?
C15 C16 C25 C26 24.7(3) . . . . ?
C17 C16 C25 C26 -149.81(19) . . . . ?
C15 C16 C25 C24 -159.74(18) . . . . ?
C17 C16 C25 C24 25.8(3) . . . . ?
C24 C25 C26 C27 5.0(3) . . . . ?
C16 C25 C26 C27 -179.36(18) . . . . ?
C30 O1 C27 C26 -20.3(3) . . . . ?
C30 O1 C27 C28 161.08(19) . . . . ?
C25 C26 C27 O1 174.98(18) . . . . ?
C25 C26 C27 C28 -6.5(3) . . . . ?
O1 C27 C28 C29 -177.79(18) . . . . ?
C26 C27 C28 C29 3.6(3) . . . . ?
O1 C27 C28 C32 3.7(3) . . . . ?
C26 C27 C28 C32 -174.90(18) . . . . ?
C25 C24 C29 C28 -1.8(3) . . . . ?
C23 C24 C29 C28 -179.50(18) . . . . ?
C27 C28 C29 C24 0.5(3) . . . . ?
C32 C28 C29 C24 179.08(18) . . . . ?
C34 S1 C31 C32 -0.79(19) . . . . ?
S1 C31 C32 C33 1.2(2) . . . . ?
S1 C31 C32 C28 -176.83(17) . . . . ?
C29 C28 C32 C31 152.4(2) . . . . ?
C27 C28 C32 C31 -29.2(3) . . . . ?
C29 C28 C32 C33 -25.4(3) . . . . ?
C27 C28 C32 C33 153.1(2) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C28 C32 C33 C34 177.04(19) . . . . ?
S1 C34 C33 C32 0.5(2) . . . . ?
C21 N1 C35 C36 103.5(2) . . . . ?
C20 N1 C35 C36 -81.9(3) . . . . ?
N1 C35 C36 C37 -63.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.065


_database_code_depnum_ccdc_archive 'CCDC 915889'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
#TrackingRef 'web_deposit_cif_file_0_LiMeng_1355711073.a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H39 N O6'
_chemical_formula_sum            'C43 H39 N O6'
_chemical_formula_weight         665.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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                   13.701(5)
_cell_length_b                   14.227(5)
_cell_length_c                   18.390(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.695(8)
_cell_angle_gamma                90.00
_cell_volume                     3375(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9796
_cell_measurement_theta_min      1.4313
_cell_measurement_theta_max      26.0128

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4763
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12274
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0884
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5930
_reflns_number_gt                4305
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_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)+(0.0597P)²+5.1207P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5930
_refine_ls_number_parameters     476
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.1600
_refine_ls_R_factor_gt           0.1245
_refine_ls_wR_factor_ref         0.2475
_refine_ls_wR_factor_gt          0.2267
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_restrained_S_all      1.213
_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 0.4975(3) 0.9474(3) 0.2219(3) 0.0631(12) Uani 1 1 d . . .
O2 O 0.5719(3) 0.6532(2) 0.0053(2) 0.0425(9) Uani 1 1 d . . .
O3 O 0.9095(3) 0.6669(2) 0.04501(19) 0.0423(9) Uani 1 1 d . B .
O4 O 1.0081(3) 0.9152(2) -0.1963(2) 0.0564(10) Uani 1 1 d . . .
O5 O 0.7263(3) 0.0470(3) 0.1640(2) 0.0627(12) Uani 1 1 d . . .
O6 O 0.8283(3) 0.0366(3) -0.0487(2) 0.0621(11) Uani 1 1 d . B .
N1 N 0.7736(4) 0.0190(3) 0.0570(3) 0.0539(12) Uani 1 1 d . B .
C1 C 0.5720(4) 1.0131(4) 0.2649(4) 0.0573(16) Uani 1 1 d . . .
H1B H 0.6259 1.0205 0.2414 0.086 Uiso 1 1 calc R . .
H1A H 0.6034 0.9905 0.3181 0.086 Uiso 1 1 calc R . .
H1C H 0.5384 1.0738 0.2652 0.086 Uiso 1 1 calc R . .
C2 C 0.5322(4) 0.8631(4) 0.2043(3) 0.0465(14) Uani 1 1 d . . .
C3 C 0.6303(4) 0.8285(4) 0.2398(3) 0.0544(15) Uani 1 1 d . . .
H3 H 0.6797 0.8637 0.2792 0.065 Uiso 1 1 calc R . .
C4 C 0.6565(4) 0.7414(4) 0.2174(3) 0.0499(14) Uani 1 1 d . . .
H4 H 0.7239 0.7170 0.2432 0.060 Uiso 1 1 calc R . .
C5 C 0.5877(4) 0.6890(3) 0.1586(3) 0.0384(12) Uani 1 1 d . . .
C6 C 0.4888(4) 0.7268(4) 0.1231(3) 0.0476(14) Uani 1 1 d . . .
H6 H 0.4400 0.6937 0.0818 0.057 Uiso 1 1 calc R . .
C7 C 0.4613(4) 0.8109(4) 0.1470(3) 0.0512(14) Uani 1 1 d . . .
H7 H 0.3925 0.8337 0.1240 0.061 Uiso 1 1 calc R . .
C8 C 0.6183(4) 0.5971(3) 0.1345(3) 0.0373(12) Uani 1 1 d . . .
C9 C 0.6106(3) 0.5813(3) 0.0565(3) 0.0349(11) Uani 1 1 d . . .
C10 C 0.5817(4) 0.6435(4) -0.0691(3) 0.0466(13) Uani 1 1 d . . .
H10A H 0.5342 0.5945 -0.0981 0.070 Uiso 1 1 calc R . .
H10B H 0.6531 0.6261 -0.0633 0.070 Uiso 1 1 calc R . .
H10C H 0.5643 0.7033 -0.0969 0.070 Uiso 1 1 calc R . .
C11 C 0.6440(4) 0.4965(3) 0.0352(3) 0.0370(12) Uani 1 1 d . . .
H11 H 0.6358 0.4855 -0.0175 0.044 Uiso 1 1 calc R . .
C12 C 0.6895(3) 0.4270(3) 0.0903(3) 0.0336(11) Uani 1 1 d . . .
C13 C 0.6900(3) 0.4395(3) 0.1659(3) 0.0357(11) Uani 1 1 d . . .
C14 C 0.6574(4) 0.5242(3) 0.1866(3) 0.0395(12) Uani 1 1 d . . .
H14 H 0.6618 0.5330 0.2389 0.047 Uiso 1 1 calc R . .
C15 C 0.7232(4) 0.3564(3) 0.2197(3) 0.0413(12) Uani 1 1 d . . .
H15A H 0.6948 0.3627 0.2624 0.050 Uiso 1 1 calc R . .
H15B H 0.7998 0.3548 0.2424 0.050 Uiso 1 1 calc R . .
C16 C 0.6838(4) 0.2654(3) 0.1752(3) 0.0411(12) Uani 1 1 d . . .
H16B H 0.7080 0.2108 0.2100 0.049 Uiso 1 1 calc R . .
H16A H 0.6071 0.2650 0.1558 0.049 Uiso 1 1 calc R . .
C17 C 0.7235(4) 0.2578(3) 0.1085(3) 0.0373(12) Uani 1 1 d . . .
C18 C 0.7349(4) 0.3408(3) 0.0696(3) 0.0336(11) Uani 1 1 d . . .
C19 C 0.7504(4) 0.1740(3) 0.0816(3) 0.0375(12) Uani 1 1 d . . .
C20 C 0.7465(4) 0.0762(4) 0.1088(3) 0.0487(14) Uani 1 1 d . . .
C21 C 0.7704(5) -0.0843(4) 0.0594(4) 0.0640(18) Uani 1 1 d D . .
H21A H 0.8047 -0.1059 0.1132 0.077 Uiso 1 1 calc R A 1
H21B H 0.8091 -0.1106 0.0273 0.077 Uiso 1 1 calc R A 1
C22 C 0.6589(9) -0.1204(8) 0.0298(7) 0.072(3) Uani 0.629(12) 1 d PDU B 1
H22A H 0.6216 -0.0961 0.0636 0.087 Uiso 0.629(12) 1 calc PR B 1
H22B H 0.6597 -0.1899 0.0333 0.087 Uiso 0.629(12) 1 calc PR B 1
C23 C 0.5989(11) -0.0911(8) -0.0549(7) 0.094(4) Uani 0.629(12) 1 d PDU B 1
H23C H 0.6277 -0.1242 -0.0898 0.141 Uiso 0.629(12) 1 calc PR B 1
H23B H 0.6056 -0.0231 -0.0604 0.141 Uiso 0.629(12) 1 calc PR B 1
H23A H 0.5255 -0.1073 -0.0679 0.141 Uiso 0.629(12) 1 calc PR B 1
C22' C 0.6826(12) -0.1252(13) -0.0082(11) 0.068(4) Uani 0.371(12) 1 d PDU B 2
H22C H 0.6865 -0.1947 -0.0074 0.082 Uiso 0.371(12) 1 calc PR B 2
H22D H 0.6878 -0.1028 -0.0577 0.082 Uiso 0.371(12) 1 calc PR B 2
C23' C 0.5798(15) -0.0928(14) -0.0002(15) 0.080(5) Uani 0.371(12) 1 d PDU B 2
H23D H 0.5220 -0.1245 -0.0391 0.119 Uiso 0.371(12) 1 calc PR B 2
H23F H 0.5727 -0.0247 -0.0079 0.119 Uiso 0.371(12) 1 calc PR B 2
H23E H 0.5791 -0.1086 0.0515 0.119 Uiso 0.371(12) 1 calc PR B 2
C24 C 0.8018(4) 0.0708(3) 0.0020(3) 0.0465(13) Uani 1 1 d . . .
C25 C 0.7866(4) 0.1713(3) 0.0193(3) 0.0385(12) Uani 1 1 d . B .
C26 C 0.8054(3) 0.2512(3) -0.0160(3) 0.0362(11) Uani 1 1 d . . .
C27 C 0.8487(4) 0.2523(3) -0.0809(3) 0.0404(12) Uani 1 1 d . B .
H27A H 0.8307 0.1928 -0.1103 0.049 Uiso 1 1 calc R . .
H27B H 0.9252 0.2570 -0.0595 0.049 Uiso 1 1 calc R . .
C28 C 0.8057(4) 0.3346(3) -0.1346(3) 0.0401(12) Uani 1 1 d . . .
H28B H 0.8379 0.3363 -0.1754 0.048 Uiso 1 1 calc R B .
H28A H 0.7299 0.3272 -0.1599 0.048 Uiso 1 1 calc R . .
C29 C 0.8282(4) 0.4241(3) -0.0896(3) 0.0343(11) Uani 1 1 d . B .
C30 C 0.8214(3) 0.4239(3) -0.0157(3) 0.0353(11) Uani 1 1 d . . .
C31 C 0.7853(4) 0.3388(3) 0.0137(3) 0.0336(11) Uani 1 1 d . B .
C32 C 0.8541(3) 0.5047(3) 0.0315(3) 0.0358(11) Uani 1 1 d . B .
H32 H 0.8574 0.5030 0.0839 0.043 Uiso 1 1 calc R . .
C33 C 0.8811(3) 0.5861(3) 0.0015(3) 0.0343(11) Uani 1 1 d . . .
C34 C 0.9080(5) 0.6653(4) 0.1226(3) 0.0529(15) Uani 1 1 d . . .
H34A H 0.8380 0.6497 0.1219 0.079 Uiso 1 1 calc R B .
H34C H 0.9280 0.7272 0.1463 0.079 Uiso 1 1 calc R . .
H34B H 0.9569 0.6178 0.1525 0.079 Uiso 1 1 calc R . .
C35 C 0.8821(3) 0.5898(3) -0.0750(3) 0.0360(11) Uani 1 1 d . B .
C36 C 0.8568(3) 0.5069(3) -0.1173(3) 0.0372(12) Uani 1 1 d . . .
H36 H 0.8591 0.5069 -0.1684 0.045 Uiso 1 1 calc R B .
C37 C 0.9110(4) 0.6771(3) -0.1078(3) 0.0347(11) Uani 1 1 d . . .
C38 C 0.9742(4) 0.6712(3) -0.1537(3) 0.0387(12) Uani 1 1 d . B .
H38 H 0.9972 0.6114 -0.1644 0.046 Uiso 1 1 calc R . .
C39 C 1.0033(4) 0.7511(4) -0.1836(3) 0.0440(13) Uani 1 1 d . . .
H39 H 1.0458 0.7465 -0.2150 0.053 Uiso 1 1 calc R B .
C40 C 0.9699(4) 0.8386(4) -0.1673(3) 0.0422(13) Uani 1 1 d . B .
C41 C 0.9064(4) 0.8463(4) -0.1239(3) 0.0422(13) Uani 1 1 d . . .
H41 H 0.8824 0.9060 -0.1141 0.051 Uiso 1 1 calc R B .
C42 C 0.8778(4) 0.7646(3) -0.0943(3) 0.0419(12) Uani 1 1 d . B .
H42 H 0.8341 0.7696 -0.0639 0.050 Uiso 1 1 calc R . .
C43 C 0.9735(5) 1.0055(4) -0.1829(4) 0.074(2) Uani 1 1 d . . .
H43A H 0.8982 1.0099 -0.2084 0.111 Uiso 1 1 calc R . .
H43C H 1.0077 1.0538 -0.2039 0.111 Uiso 1 1 calc R . .
H43B H 0.9906 1.0153 -0.1272 0.111 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
O1 C2 1.368(6) . ?
O1 C1 1.414(6) . ?
O2 C9 1.370(5) . ?
O2 C10 1.424(6) . ?
O3 C33 1.379(5) . ?
O3 C34 1.434(6) . ?
O4 C40 1.390(6) . ?
O4 C43 1.421(7) . ?
O5 C20 1.214(6) . ?
O6 C24 1.211(6) . ?
N1 C20 1.396(7) . ?
N1 C24 1.406(7) . ?
N1 C21 1.471(6) . ?
C1 H1B 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.373(7) . ?
C2 C7 1.384(7) . ?
C3 C4 1.391(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(7) . ?
C5 C8 1.486(6) . ?
C6 C7 1.372(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C14 1.391(7) . ?
C8 C9 1.421(7) . ?
C9 C11 1.393(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.403(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.399(6) . ?
C12 C18 1.482(6) . ?
C13 C14 1.383(6) . ?
C13 C15 1.510(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.530(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.504(7) . ?
C16 H16B 0.9900 . ?
C16 H16A 0.9900 . ?
C17 C19 1.387(7) . ?
C17 C18 1.416(6) . ?
C18 C31 1.418(6) . ?
C19 C25 1.394(7) . ?
C19 C20 1.484(7) . ?
C21 C22' 1.525(15) . ?
C21 C22 1.529(11) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.553(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23C 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23A 0.9800 . ?
C22' C23' 1.535(17) . ?
C22' H22C 0.9900 . ?
C22' H22D 0.9900 . ?
C23' H23D 0.9800 . ?
C23' H23F 0.9800 . ?
C23' H23E 0.9800 . ?
C24 C25 1.495(7) . ?
C25 C26 1.376(6) . ?
C26 C31 1.424(6) . ?
C26 C27 1.502(6) . ?
C27 C28 1.517(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.493(6) . ?
C28 H28B 0.9900 . ?
C28 H28A 0.9900 . ?
C29 C30 1.392(6) . ?
C29 C36 1.393(6) . ?
C30 C32 1.419(6) . ?
C30 C31 1.476(6) . ?
C32 C33 1.385(6) . ?
C32 H32 0.9500 . ?
C33 C35 1.413(7) . ?
C34 H34A 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.390(6) . ?
C35 C37 1.491(6) . ?
C36 H36 0.9500 . ?
C37 C42 1.376(6) . ?
C37 C38 1.402(6) . ?
C38 C39 1.379(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.394(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(7) . ?
C41 C42 1.394(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43B 0.9800 . ?

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
C2 O1 C1 117.9(4) . . ?
C9 O2 C10 116.6(4) . . ?
C33 O3 C34 117.9(4) . . ?
C40 O4 C43 116.8(4) . . ?
C20 N1 C24 112.7(4) . . ?
C20 N1 C21 123.0(5) . . ?
C24 N1 C21 124.3(5) . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1A 109.5 . . ?
H1B C1 H1A 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
O1 C2 C3 124.4(5) . . ?
O1 C2 C7 116.1(5) . . ?
C3 C2 C7 119.5(5) . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 122.3(5) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.0(5) . . ?
C4 C5 C8 121.3(4) . . ?
C6 C5 C8 121.7(4) . . ?
C7 C6 C5 120.9(5) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C2 120.9(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C14 C8 C9 117.3(4) . . ?
C14 C8 C5 122.2(4) . . ?
C9 C8 C5 120.5(4) . . ?
O2 C9 C11 122.8(4) . . ?
O2 C9 C8 117.2(4) . . ?
C11 C9 C8 120.0(4) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C12 121.1(5) . . ?
C9 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 C18 119.9(4) . . ?
C11 C12 C18 121.4(4) . . ?
C14 C13 C12 119.4(5) . . ?
C14 C13 C15 123.7(5) . . ?
C12 C13 C15 116.8(4) . . ?
C13 C14 C8 123.0(5) . . ?
C13 C14 H14 118.5 . . ?
C8 C14 H14 118.5 . . ?
C13 C15 C16 109.7(4) . . ?
C13 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C13 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C17 C16 C15 109.8(4) . . ?
C17 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
C17 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
H16B C16 H16A 108.2 . . ?
C19 C17 C18 116.7(4) . . ?
C19 C17 C16 124.4(4) . . ?
C18 C17 C16 118.9(4) . . ?
C17 C18 C31 120.9(4) . . ?
C17 C18 C12 115.6(4) . . ?
C31 C18 C12 123.4(4) . . ?
C17 C19 C25 121.8(4) . . ?
C17 C19 C20 129.9(5) . . ?
C25 C19 C20 108.3(4) . . ?
O5 C20 N1 124.1(5) . . ?
O5 C20 C19 130.3(5) . . ?
N1 C20 C19 105.6(5) . . ?
N1 C21 C22' 112.3(9) . . ?
N1 C21 C22 111.2(6) . . ?
C22' C21 C22 33.0(7) . . ?
N1 C21 H21A 109.4 . . ?
C22' C21 H21A 132.4 . . ?
C22 C21 H21A 109.4 . . ?
N1 C21 H21B 109.4 . . ?
C22' C21 H21B 78.6 . . ?
C22 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 113.2(10) . . ?
C21 C22 H22A 108.9 . . ?
C23 C22 H22A 108.9 . . ?
C21 C22 H22B 108.9 . . ?
C23 C22 H22B 108.9 . . ?
H22A C22 H22B 107.7 . . ?
C21 C22' C23' 107.7(15) . . ?
C21 C22' H22C 110.2 . . ?
C23' C22' H22C 110.2 . . ?
C21 C22' H22D 110.2 . . ?
C23' C22' H22D 110.2 . . ?
H22C C22' H22D 108.5 . . ?
C22' C23' H23D 109.5 . . ?
C22' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
C22' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
H23F C23' H23E 109.5 . . ?
O6 C24 N1 124.7(5) . . ?
O6 C24 C25 130.4(5) . . ?
N1 C24 C25 104.9(5) . . ?
C26 C25 C19 122.7(4) . . ?
C26 C25 C24 128.9(5) . . ?
C19 C25 C24 108.4(4) . . ?
C25 C26 C31 116.8(4) . . ?
C25 C26 C27 124.8(4) . . ?
C31 C26 C27 118.3(4) . . ?
C26 C27 C28 110.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C28 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C29 C28 C27 109.5(4) . . ?
C29 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
C29 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
H28B C28 H28A 108.2 . . ?
C30 C29 C36 118.6(4) . . ?
C30 C29 C28 118.1(4) . . ?
C36 C29 C28 123.3(4) . . ?
C29 C30 C32 118.9(4) . . ?
C29 C30 C31 120.0(4) . . ?
C32 C30 C31 121.1(4) . . ?
C18 C31 C26 119.9(4) . . ?
C18 C31 C30 123.7(4) . . ?
C26 C31 C30 116.4(4) . . ?
C33 C32 C30 120.4(5) . . ?
C33 C32 H32 119.8 . . ?
C30 C32 H32 119.8 . . ?
O3 C33 C32 121.8(4) . . ?
O3 C33 C35 116.8(4) . . ?
C32 C33 C35 121.4(4) . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34C C34 H34B 109.5 . . ?
C36 C35 C33 116.2(4) . . ?
C36 C35 C37 122.0(4) . . ?
C33 C35 C37 121.8(4) . . ?
C35 C36 C29 124.1(5) . . ?
C35 C36 H36 118.0 . . ?
C29 C36 H36 118.0 . . ?
C42 C37 C38 118.1(4) . . ?
C42 C37 C35 122.2(4) . . ?
C38 C37 C35 119.7(4) . . ?
C39 C38 C37 120.7(5) . . ?
C39 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 H39 120.3 . . ?
C40 C39 H39 120.3 . . ?
C41 C40 O4 123.8(5) . . ?
C41 C40 C39 121.0(5) . . ?
O4 C40 C39 115.1(5) . . ?
C40 C41 C42 118.6(5) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C37 C42 C41 122.0(5) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
O4 C43 H43A 109.5 . . ?
O4 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
O4 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43C C43 H43B 109.5 . . ?

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
C1 O1 C2 C3 16.0(8) . . . . ?
C1 O1 C2 C7 -164.5(5) . . . . ?
O1 C2 C3 C4 179.5(5) . . . . ?
C7 C2 C3 C4 0.0(9) . . . . ?
C2 C3 C4 C5 1.9(9) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C8 178.6(5) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C8 C5 C6 C7 178.8(5) . . . . ?
C5 C6 C7 C2 3.4(9) . . . . ?
O1 C2 C7 C6 177.9(5) . . . . ?
C3 C2 C7 C6 -2.6(9) . . . . ?
C4 C5 C8 C14 55.0(7) . . . . ?
C6 C5 C8 C14 -125.3(6) . . . . ?
C4 C5 C8 C9 -123.6(6) . . . . ?
C6 C5 C8 C9 56.1(7) . . . . ?
C10 O2 C9 C11 -9.3(6) . . . . ?
C10 O2 C9 C8 169.1(4) . . . . ?
C14 C8 C9 O2 179.9(4) . . . . ?
C5 C8 C9 O2 -1.4(6) . . . . ?
C14 C8 C9 C11 -1.7(7) . . . . ?
C5 C8 C9 C11 177.0(4) . . . . ?
O2 C9 C11 C12 175.7(4) . . . . ?
C8 C9 C11 C12 -2.7(7) . . . . ?
C9 C11 C12 C13 7.4(7) . . . . ?
C9 C11 C12 C18 -173.6(4) . . . . ?
C11 C12 C13 C14 -7.8(7) . . . . ?
C18 C12 C13 C14 173.3(4) . . . . ?
C11 C12 C13 C15 170.1(4) . . . . ?
C18 C12 C13 C15 -8.9(6) . . . . ?
C12 C13 C14 C8 3.5(7) . . . . ?
C15 C13 C14 C8 -174.1(4) . . . . ?
C9 C8 C14 C13 1.2(7) . . . . ?
C5 C8 C14 C13 -177.4(4) . . . . ?
C14 C13 C15 C16 141.1(5) . . . . ?
C12 C13 C15 C16 -36.6(6) . . . . ?
C13 C15 C16 C17 57.1(5) . . . . ?
C15 C16 C17 C19 145.3(5) . . . . ?
C15 C16 C17 C18 -34.5(6) . . . . ?
C19 C17 C18 C31 -8.7(7) . . . . ?
C16 C17 C18 C31 171.1(4) . . . . ?
C19 C17 C18 C12 170.1(4) . . . . ?
C16 C17 C18 C12 -10.0(6) . . . . ?
C13 C12 C18 C17 34.1(6) . . . . ?
C11 C12 C18 C17 -144.8(4) . . . . ?
C13 C12 C18 C31 -147.1(5) . . . . ?
C11 C12 C18 C31 34.0(7) . . . . ?
C18 C17 C19 C25 -0.2(7) . . . . ?
C16 C17 C19 C25 179.9(5) . . . . ?
C18 C17 C19 C20 -179.3(5) . . . . ?
C16 C17 C19 C20 0.8(8) . . . . ?
C24 N1 C20 O5 -174.9(5) . . . . ?
C21 N1 C20 O5 6.4(9) . . . . ?
C24 N1 C20 C19 4.2(6) . . . . ?
C21 N1 C20 C19 -174.5(5) . . . . ?
C17 C19 C20 O5 -6.1(10) . . . . ?
C25 C19 C20 O5 174.7(6) . . . . ?
C17 C19 C20 N1 174.9(5) . . . . ?
C25 C19 C20 N1 -4.3(6) . . . . ?
C20 N1 C21 C22' 109.1(10) . . . . ?
C24 N1 C21 C22' -69.5(10) . . . . ?
C20 N1 C21 C22 73.5(8) . . . . ?
C24 N1 C21 C22 -105.0(8) . . . . ?
N1 C21 C22 C23 59.8(13) . . . . ?
C22' C21 C22 C23 -38.9(15) . . . . ?
N1 C21 C22' C23' -64.8(18) . . . . ?
C22 C21 C22' C23' 30.1(13) . . . . ?
C20 N1 C24 O6 180.0(5) . . . . ?
C21 N1 C24 O6 -1.4(9) . . . . ?
C20 N1 C24 C25 -2.4(6) . . . . ?
C21 N1 C24 C25 176.3(5) . . . . ?
C17 C19 C25 C26 5.0(8) . . . . ?
C20 C19 C25 C26 -175.8(5) . . . . ?
C17 C19 C25 C24 -176.3(4) . . . . ?
C20 C19 C25 C24 2.9(6) . . . . ?
O6 C24 C25 C26 -4.4(10) . . . . ?
N1 C24 C25 C26 178.1(5) . . . . ?
O6 C24 C25 C19 177.0(6) . . . . ?
N1 C24 C25 C19 -0.5(6) . . . . ?
C19 C25 C26 C31 -0.5(7) . . . . ?
C24 C25 C26 C31 -178.9(5) . . . . ?
C19 C25 C26 C27 177.2(5) . . . . ?
C24 C25 C26 C27 -1.2(8) . . . . ?
C25 C26 C27 C28 147.7(5) . . . . ?
C31 C26 C27 C28 -34.6(6) . . . . ?
C26 C27 C28 C29 56.3(5) . . . . ?
C27 C28 C29 C30 -38.0(6) . . . . ?
C27 C28 C29 C36 141.1(5) . . . . ?
C36 C29 C30 C32 -6.5(7) . . . . ?
C28 C29 C30 C32 172.7(4) . . . . ?
C36 C29 C30 C31 176.4(4) . . . . ?
C28 C29 C30 C31 -4.5(7) . . . . ?
C17 C18 C31 C26 13.2(7) . . . . ?
C12 C18 C31 C26 -165.5(4) . . . . ?
C17 C18 C31 C30 -165.4(4) . . . . ?
C12 C18 C31 C30 15.9(7) . . . . ?
C25 C26 C31 C18 -8.3(7) . . . . ?
C27 C26 C31 C18 173.8(4) . . . . ?
C25 C26 C31 C30 170.4(4) . . . . ?
C27 C26 C31 C30 -7.5(6) . . . . ?
C29 C30 C31 C18 -152.4(5) . . . . ?
C32 C30 C31 C18 30.5(7) . . . . ?
C29 C30 C31 C26 28.9(6) . . . . ?
C32 C30 C31 C26 -148.2(4) . . . . ?
C29 C30 C32 C33 7.2(7) . . . . ?
C31 C30 C32 C33 -175.7(4) . . . . ?
C34 O3 C33 C32 -1.4(7) . . . . ?
C34 O3 C33 C35 179.3(4) . . . . ?
C30 C32 C33 O3 177.5(4) . . . . ?
C30 C32 C33 C35 -3.2(7) . . . . ?
O3 C33 C35 C36 177.9(4) . . . . ?
C32 C33 C35 C36 -1.4(7) . . . . ?
O3 C33 C35 C37 -0.8(6) . . . . ?
C32 C33 C35 C37 179.9(4) . . . . ?
C33 C35 C36 C29 2.1(7) . . . . ?
C37 C35 C36 C29 -179.2(4) . . . . ?
C30 C29 C36 C35 1.9(7) . . . . ?
C28 C29 C36 C35 -177.2(4) . . . . ?
C36 C35 C37 C42 140.0(5) . . . . ?
C33 C35 C37 C42 -41.3(7) . . . . ?
C36 C35 C37 C38 -40.2(7) . . . . ?
C33 C35 C37 C38 138.5(5) . . . . ?
C42 C37 C38 C39 0.9(7) . . . . ?
C35 C37 C38 C39 -178.9(4) . . . . ?
C37 C38 C39 C40 0.4(8) . . . . ?
C43 O4 C40 C41 -3.6(7) . . . . ?
C43 O4 C40 C39 178.2(5) . . . . ?
C38 C39 C40 C41 -1.8(8) . . . . ?
C38 C39 C40 O4 176.5(4) . . . . ?
O4 C40 C41 C42 -176.4(5) . . . . ?
C39 C40 C41 C42 1.7(8) . . . . ?
C38 C37 C42 C41 -0.9(7) . . . . ?
C35 C37 C42 C41 178.9(5) . . . . ?
C40 C41 C42 C37 -0.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.059


_database_code_depnum_ccdc_archive 'CCDC 915891'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a
#TrackingRef 'web_deposit_cif_file_0_LiMeng_1355709941.b.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H33 Cl2 N O4'
_chemical_formula_sum            'C41 H33 Cl2 N O4'
_chemical_formula_weight         674.58
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables 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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)

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

_cell_length_a                   10.076(2)
_cell_length_b                   10.201(2)
_cell_length_c                   30.956(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3181.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    10974
_cell_measurement_theta_min      1.3156
_cell_measurement_theta_max      27.4813

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7444
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Saturn724+ CCD'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13001
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.50
_reflns_number_total             7143
_reflns_number_gt                6391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELX-97 (Sheldrick, 2008)'
_computing_molecular_graphics    
;
Mercury: visualization and analysis of crystal structures, C. F. Macrae,
P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'

_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)+(0.0290P)²+2.2351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.08(7)
_refine_ls_number_reflns         7143
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1211
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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 1.14675(8) 0.69279(8) 0.25850(3) 0.03460(19) Uani 1 1 d . . .
Cl2 Cl 0.32701(9) 1.49807(9) 0.49131(3) 0.0379(2) Uani 1 1 d . . .
O1 O 0.3210(2) 0.9878(2) 0.35839(7) 0.0326(5) Uani 1 1 d . . .
O2 O 0.6273(2) 0.7005(3) 0.39107(7) 0.0348(6) Uani 1 1 d . . .
O3 O -0.2543(3) 0.3270(3) 0.42633(8) 0.0448(7) Uani 1 1 d . . .
O4 O 0.0071(2) 0.0830(2) 0.33696(8) 0.0370(6) Uani 1 1 d . . .
N1 N -0.1437(3) 0.1794(3) 0.38283(9) 0.0351(7) Uani 1 1 d . . .
C1 C 0.9905(3) 0.6609(3) 0.28044(10) 0.0282(7) Uani 1 1 d . . .
C2 C 0.9242(3) 0.7579(3) 0.30313(11) 0.0304(7) Uani 1 1 d . . .
H2 H 0.9643 0.8408 0.3080 0.037 Uiso 1 1 calc R . .
C3 C 0.7977(3) 0.7311(3) 0.31858(11) 0.0302(7) Uani 1 1 d . . .
H3 H 0.7505 0.7975 0.3337 0.036 Uiso 1 1 calc R . .
C4 C 0.7380(3) 0.6083(3) 0.31239(10) 0.0252(7) Uani 1 1 d . . .
C5 C 0.8100(3) 0.5133(3) 0.29099(10) 0.0296(7) Uani 1 1 d . . .
H5 H 0.7724 0.4287 0.2872 0.036 Uiso 1 1 calc R . .
C6 C 0.9364(3) 0.5383(3) 0.27472(10) 0.0299(7) Uani 1 1 d . . .
H6 H 0.9844 0.4718 0.2600 0.036 Uiso 1 1 calc R . .
C7 C 0.5996(3) 0.5797(3) 0.32661(10) 0.0258(7) Uani 1 1 d . . .
C8 C 0.5461(3) 0.6225(3) 0.36611(11) 0.0281(7) Uani 1 1 d . . .
C9 C 0.4189(3) 0.5876(3) 0.37824(10) 0.0263(7) Uani 1 1 d . . .
H9 H 0.3864 0.6142 0.4057 0.032 Uiso 1 1 calc R . .
C10 C 0.3368(3) 0.5140(3) 0.35099(9) 0.0242(6) Uani 1 1 d . . .
C11 C 0.1983(3) 0.4784(3) 0.36267(10) 0.0257(7) Uani 1 1 d . . .
C12 C 0.1123(3) 0.5582(3) 0.38834(10) 0.0247(7) Uani 1 1 d . . .
C13 C 0.1400(3) 0.6978(3) 0.39918(9) 0.0243(6) Uani 1 1 d . . .
C14 C 0.2114(3) 0.7801(3) 0.37171(10) 0.0265(7) Uani 1 1 d . . .
H14 H 0.2372 0.7489 0.3440 0.032 Uiso 1 1 calc R . .
C15 C 0.2454(3) 0.9066(3) 0.38387(10) 0.0283(7) Uani 1 1 d . . .
C16 C 0.2064(3) 0.9568(3) 0.42432(10) 0.0271(7) Uani 1 1 d . . .
C17 C 0.2375(3) 1.0921(3) 0.43936(10) 0.0278(7) Uani 1 1 d . . .
C18 C 0.3634(4) 1.1481(3) 0.43393(11) 0.0327(8) Uani 1 1 d . . .
H18 H 0.4303 1.0996 0.4194 0.039 Uiso 1 1 calc R . .
C19 C 0.3928(3) 1.2732(3) 0.44926(10) 0.0311(8) Uani 1 1 d . . .
H19 H 0.4784 1.3104 0.4453 0.037 Uiso 1 1 calc R . .
C20 C 0.2931(3) 1.3417(3) 0.47055(10) 0.0297(7) Uani 1 1 d . . .
C21 C 0.1687(3) 1.2899(3) 0.47619(10) 0.0303(7) Uani 1 1 d . . .
H21 H 0.1018 1.3386 0.4907 0.036 Uiso 1 1 calc R . .
C22 C 0.1420(3) 1.1658(3) 0.46049(10) 0.0297(7) Uani 1 1 d . . .
H22 H 0.0557 1.1301 0.4643 0.036 Uiso 1 1 calc R . .
C23 C 0.1266(3) 0.8761(3) 0.44957(10) 0.0268(7) Uani 1 1 d . . .
H23 H 0.0943 0.9096 0.4762 0.032 Uiso 1 1 calc R . .
C24 C 0.0915(3) 0.7491(3) 0.43800(10) 0.0273(7) Uani 1 1 d . . .
C25 C -0.0009(3) 0.6656(3) 0.46486(10) 0.0311(7) Uani 1 1 d . . .
H25B H -0.0556 0.7222 0.4838 0.037 Uiso 1 1 calc R . .
H25A H 0.0512 0.6054 0.4833 0.037 Uiso 1 1 calc R . .
C26 C -0.0901(3) 0.5871(3) 0.43477(11) 0.0303(7) Uani 1 1 d . . .
H26B H -0.1482 0.5288 0.4520 0.036 Uiso 1 1 calc R . .
H26A H -0.1473 0.6475 0.4181 0.036 Uiso 1 1 calc R . .
C27 C -0.0069(3) 0.5059(3) 0.40411(10) 0.0275(7) Uani 1 1 d . . .
C28 C -0.0430(3) 0.3810(3) 0.39195(11) 0.0276(7) Uani 1 1 d . . .
C29 C -0.1609(4) 0.2999(3) 0.40389(10) 0.0327(7) Uani 1 1 d . . .
C30 C -0.0282(3) 0.1759(3) 0.35768(11) 0.0308(7) Uani 1 1 d . . .
C31 C 0.0356(3) 0.3071(3) 0.36367(10) 0.0281(7) Uani 1 1 d . . .
C32 C 0.1544(3) 0.3544(3) 0.34780(10) 0.0274(7) Uani 1 1 d . . .
C33 C 0.2372(3) 0.2793(3) 0.31594(11) 0.0300(7) Uani 1 1 d . . .
H33A H 0.1795 0.2199 0.2990 0.036 Uiso 1 1 calc R . .
H33B H 0.3029 0.2251 0.3316 0.036 Uiso 1 1 calc R . .
C34 C 0.3088(3) 0.3722(3) 0.28560(11) 0.0305(7) Uani 1 1 d . . .
H34A H 0.3671 0.3221 0.2659 0.037 Uiso 1 1 calc R . .
H34B H 0.2436 0.4212 0.2680 0.037 Uiso 1 1 calc R . .
C35 C 0.3904(3) 0.4662(3) 0.31212(10) 0.0270(7) Uani 1 1 d . . .
C36 C 0.5194(3) 0.5014(3) 0.30083(10) 0.0272(7) Uani 1 1 d . . .
H36 H 0.5542 0.4704 0.2742 0.033 Uiso 1 1 calc R . .
C37 C 0.5779(4) 0.7426(4) 0.43177(11) 0.0428(10) Uani 1 1 d . . .
H37B H 0.5537 0.6660 0.4492 0.064 Uiso 1 1 calc R . .
H37A H 0.4994 0.7977 0.4274 0.064 Uiso 1 1 calc R . .
H37C H 0.6465 0.7932 0.4468 0.064 Uiso 1 1 calc R . .
C38 C 0.3403(4) 0.9486(3) 0.31459(10) 0.0382(8) Uani 1 1 d . . .
H38B H 0.3936 0.8682 0.3138 0.057 Uiso 1 1 calc R . .
H38C H 0.3867 1.0183 0.2989 0.057 Uiso 1 1 calc R . .
H38A H 0.2540 0.9323 0.3010 0.057 Uiso 1 1 calc R . .
C39 C -0.2389(4) 0.0722(4) 0.38473(12) 0.0377(9) Uani 1 1 d . . .
H39B H -0.2980 0.0852 0.4099 0.045 Uiso 1 1 calc R . .
H39A H -0.1905 -0.0113 0.3890 0.045 Uiso 1 1 calc R . .
C40 C -0.3217(4) 0.0627(4) 0.34442(13) 0.0402(9) Uani 1 1 d . . .
H40B H -0.3893 -0.0066 0.3484 0.048 Uiso 1 1 calc R . .
H40A H -0.2640 0.0361 0.3201 0.048 Uiso 1 1 calc R . .
C41 C -0.3906(4) 0.1888(4) 0.33283(14) 0.0480(10) Uani 1 1 d . . .
H41C H -0.4491 0.2152 0.3566 0.072 Uiso 1 1 calc R . .
H41A H -0.4433 0.1760 0.3066 0.072 Uiso 1 1 calc R . .
H41B H -0.3242 0.2574 0.3278 0.072 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
Cl1 C1 1.746(3) . ?
Cl2 C20 1.753(3) . ?
O1 C15 1.374(4) . ?
O1 C38 1.427(4) . ?
O2 C8 1.378(4) . ?
O2 C37 1.421(4) . ?
O3 C29 1.202(4) . ?
O4 C30 1.199(4) . ?
N1 C30 1.401(4) . ?
N1 C29 1.402(4) . ?
N1 C39 1.455(4) . ?
C1 C6 1.376(5) . ?
C1 C2 1.385(5) . ?
C2 C3 1.388(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 C7 1.491(4) . ?
C5 C6 1.393(5) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C36 1.388(4) . ?
C7 C8 1.406(4) . ?
C8 C9 1.382(4) . ?
C9 C10 1.400(4) . ?
C9 H9 0.9500 . ?
C10 C35 1.406(4) . ?
C10 C11 1.487(4) . ?
C11 C32 1.417(4) . ?
C11 C12 1.429(4) . ?
C12 C27 1.402(4) . ?
C12 C13 1.489(4) . ?
C13 C14 1.395(4) . ?
C13 C24 1.399(4) . ?
C14 C15 1.387(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(4) . ?
C16 C23 1.391(4) . ?
C16 C17 1.489(4) . ?
C17 C22 1.385(5) . ?
C17 C18 1.401(5) . ?
C18 C19 1.393(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.372(5) . ?
C21 C22 1.383(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.511(4) . ?
C25 C26 1.522(5) . ?
C25 H25B 0.9900 . ?
C25 H25A 0.9900 . ?
C26 C27 1.513(4) . ?
C26 H26B 0.9900 . ?
C26 H26A 0.9900 . ?
C27 C28 1.377(5) . ?
C28 C31 1.400(5) . ?
C28 C29 1.495(5) . ?
C30 C31 1.497(5) . ?
C31 C32 1.382(4) . ?
C32 C33 1.501(4) . ?
C33 C34 1.517(5) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.507(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.393(4) . ?
C36 H36 0.9500 . ?
C37 H37B 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 H38A 0.9800 . ?
C39 C40 1.504(5) . ?
C39 H39B 0.9900 . ?
C39 H39A 0.9900 . ?
C40 C41 1.505(5) . ?
C40 H40B 0.9900 . ?
C40 H40A 0.9900 . ?
C41 H41C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?

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
C15 O1 C38 116.8(3) . . ?
C8 O2 C37 117.6(3) . . ?
C30 N1 C29 112.6(3) . . ?
C30 N1 C39 123.4(3) . . ?
C29 N1 C39 123.9(3) . . ?
C6 C1 C2 121.6(3) . . ?
C6 C1 Cl1 118.5(3) . . ?
C2 C1 Cl1 120.0(3) . . ?
C1 C2 C3 118.5(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 H2 120.8 . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C7 119.7(3) . . ?
C3 C4 C7 122.4(3) . . ?
C4 C5 C6 121.8(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C36 C7 C8 117.1(3) . . ?
C36 C7 C4 119.1(3) . . ?
C8 C7 C4 123.7(3) . . ?
O2 C8 C9 123.1(3) . . ?
O2 C8 C7 116.1(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 C10 121.5(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C9 C10 C35 118.4(3) . . ?
C9 C10 C11 122.6(3) . . ?
C35 C10 C11 119.0(3) . . ?
C32 C11 C12 120.0(3) . . ?
C32 C11 C10 115.5(3) . . ?
C12 C11 C10 124.4(3) . . ?
C27 C12 C11 119.7(3) . . ?
C27 C12 C13 116.5(3) . . ?
C11 C12 C13 123.8(3) . . ?
C14 C13 C24 118.6(3) . . ?
C14 C13 C12 122.3(3) . . ?
C24 C13 C12 119.1(3) . . ?
C15 C14 C13 121.5(3) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
O1 C15 C14 122.9(3) . . ?
O1 C15 C16 116.4(3) . . ?
C14 C15 C16 120.7(3) . . ?
C23 C16 C15 116.4(3) . . ?
C23 C16 C17 119.6(3) . . ?
C15 C16 C17 123.8(3) . . ?
C22 C17 C18 117.6(3) . . ?
C22 C17 C16 120.3(3) . . ?
C18 C17 C16 122.1(3) . . ?
C19 C18 C17 121.7(3) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C20 C19 C18 117.9(3) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C21 C20 C19 121.8(3) . . ?
C21 C20 Cl2 118.8(3) . . ?
C19 C20 Cl2 119.4(3) . . ?
C20 C21 C22 119.1(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C21 C22 C17 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C24 C23 C16 123.6(3) . . ?
C24 C23 H23 118.2 . . ?
C16 C23 H23 118.2 . . ?
C23 C24 C13 118.8(3) . . ?
C23 C24 C25 122.7(3) . . ?
C13 C24 C25 118.5(3) . . ?
C24 C25 C26 108.9(3) . . ?
C24 C25 H25B 109.9 . . ?
C26 C25 H25B 109.9 . . ?
C24 C25 H25A 109.9 . . ?
C26 C25 H25A 109.9 . . ?
H25B C25 H25A 108.3 . . ?
C27 C26 C25 110.2(3) . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
H26B C26 H26A 108.1 . . ?
C28 C27 C12 118.9(3) . . ?
C28 C27 C26 122.1(3) . . ?
C12 C27 C26 119.0(3) . . ?
C27 C28 C31 121.3(3) . . ?
C27 C28 C29 130.9(3) . . ?
C31 C28 C29 107.8(3) . . ?
O3 C29 N1 124.6(3) . . ?
O3 C29 C28 129.6(3) . . ?
N1 C29 C28 105.8(3) . . ?
O4 C30 N1 124.4(3) . . ?
O4 C30 C31 130.3(3) . . ?
N1 C30 C31 105.4(3) . . ?
C32 C31 C28 121.6(3) . . ?
C32 C31 C30 129.8(3) . . ?
C28 C31 C30 108.4(3) . . ?
C31 C32 C11 117.8(3) . . ?
C31 C32 C33 122.5(3) . . ?
C11 C32 C33 119.7(3) . . ?
C32 C33 C34 110.6(3) . . ?
C32 C33 H33A 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C34 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C35 C34 C33 108.7(3) . . ?
C35 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
C35 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C10 118.9(3) . . ?
C36 C35 C34 122.5(3) . . ?
C10 C35 C34 118.5(3) . . ?
C7 C36 C35 123.2(3) . . ?
C7 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
O2 C37 H37B 109.5 . . ?
O2 C37 H37A 109.5 . . ?
H37B C37 H37A 109.5 . . ?
O2 C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
O1 C38 H38B 109.5 . . ?
O1 C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C38 H38A 109.5 . . ?
H38B C38 H38A 109.5 . . ?
H38C C38 H38A 109.5 . . ?
N1 C39 C40 112.4(3) . . ?
N1 C39 H39B 109.1 . . ?
C40 C39 H39B 109.1 . . ?
N1 C39 H39A 109.1 . . ?
C40 C39 H39A 109.1 . . ?
H39B C39 H39A 107.9 . . ?
C39 C40 C41 113.5(3) . . ?
C39 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
C39 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
H40B C40 H40A 107.7 . . ?
C40 C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
H41C C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41C C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?

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
C6 C1 C2 C3 -3.0(5) . . . . ?
Cl1 C1 C2 C3 177.3(2) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C2 C3 C4 C5 1.1(5) . . . . ?
C2 C3 C4 C7 -176.7(3) . . . . ?
C3 C4 C5 C6 -1.9(5) . . . . ?
C7 C4 C5 C6 175.9(3) . . . . ?
C2 C1 C6 C5 2.2(5) . . . . ?
Cl1 C1 C6 C5 -178.0(2) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C5 C4 C7 C36 -35.8(4) . . . . ?
C3 C4 C7 C36 141.9(3) . . . . ?
C5 C4 C7 C8 141.1(3) . . . . ?
C3 C4 C7 C8 -41.2(5) . . . . ?
C37 O2 C8 C9 2.2(5) . . . . ?
C37 O2 C8 C7 -178.3(3) . . . . ?
C36 C7 C8 O2 -179.7(3) . . . . ?
C4 C7 C8 O2 3.4(5) . . . . ?
C36 C7 C8 C9 -0.1(5) . . . . ?
C4 C7 C8 C9 -177.1(3) . . . . ?
O2 C8 C9 C10 176.5(3) . . . . ?
C7 C8 C9 C10 -3.0(5) . . . . ?
C8 C9 C10 C35 5.3(5) . . . . ?
C8 C9 C10 C11 -178.2(3) . . . . ?
C9 C10 C11 C32 -145.5(3) . . . . ?
C35 C10 C11 C32 31.0(4) . . . . ?
C9 C10 C11 C12 32.4(5) . . . . ?
C35 C10 C11 C12 -151.1(3) . . . . ?
C32 C11 C12 C27 9.5(4) . . . . ?
C10 C11 C12 C27 -168.3(3) . . . . ?
C32 C11 C12 C13 -169.3(3) . . . . ?
C10 C11 C12 C13 12.9(5) . . . . ?
C27 C12 C13 C14 -148.5(3) . . . . ?
C11 C12 C13 C14 30.4(5) . . . . ?
C27 C12 C13 C24 30.7(4) . . . . ?
C11 C12 C13 C24 -150.4(3) . . . . ?
C24 C13 C14 C15 6.1(5) . . . . ?
C12 C13 C14 C15 -174.7(3) . . . . ?
C38 O1 C15 C14 13.2(5) . . . . ?
C38 O1 C15 C16 -168.7(3) . . . . ?
C13 C14 C15 O1 176.8(3) . . . . ?
C13 C14 C15 C16 -1.3(5) . . . . ?
O1 C15 C16 C23 178.2(3) . . . . ?
C14 C15 C16 C23 -3.6(5) . . . . ?
O1 C15 C16 C17 2.7(5) . . . . ?
C14 C15 C16 C17 -179.1(3) . . . . ?
C23 C16 C17 C22 -37.6(5) . . . . ?
C15 C16 C17 C22 137.7(3) . . . . ?
C23 C16 C17 C18 140.6(3) . . . . ?
C15 C16 C17 C18 -44.1(5) . . . . ?
C22 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C19 -178.0(3) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C18 C19 C20 Cl2 178.7(3) . . . . ?
C19 C20 C21 C22 0.3(5) . . . . ?
Cl2 C20 C21 C22 -179.0(2) . . . . ?
C20 C21 C22 C17 0.3(5) . . . . ?
C18 C17 C22 C21 -0.6(5) . . . . ?
C16 C17 C22 C21 177.7(3) . . . . ?
C15 C16 C23 C24 3.8(5) . . . . ?
C17 C16 C23 C24 179.5(3) . . . . ?
C16 C23 C24 C13 1.0(5) . . . . ?
C16 C23 C24 C25 -176.8(3) . . . . ?
C14 C13 C24 C23 -5.9(5) . . . . ?
C12 C13 C24 C23 174.9(3) . . . . ?
C14 C13 C24 C25 172.0(3) . . . . ?
C12 C13 C24 C25 -7.3(4) . . . . ?
C23 C24 C25 C26 141.6(3) . . . . ?
C13 C24 C25 C26 -36.2(4) . . . . ?
C24 C25 C26 C27 56.6(4) . . . . ?
C11 C12 C27 C28 -4.5(5) . . . . ?
C13 C12 C27 C28 174.4(3) . . . . ?
C11 C12 C27 C26 174.1(3) . . . . ?
C13 C12 C27 C26 -7.0(4) . . . . ?
C25 C26 C27 C28 142.0(3) . . . . ?
C25 C26 C27 C12 -36.5(4) . . . . ?
C12 C27 C28 C31 -1.2(5) . . . . ?
C26 C27 C28 C31 -179.7(3) . . . . ?
C12 C27 C28 C29 178.9(3) . . . . ?
C26 C27 C28 C29 0.4(6) . . . . ?
C30 N1 C29 O3 178.0(3) . . . . ?
C39 N1 C29 O3 1.4(6) . . . . ?
C30 N1 C29 C28 -1.5(4) . . . . ?
C39 N1 C29 C28 -178.1(3) . . . . ?
C27 C28 C29 O3 2.2(6) . . . . ?
C31 C28 C29 O3 -177.7(4) . . . . ?
C27 C28 C29 N1 -178.4(3) . . . . ?
C31 C28 C29 N1 1.8(4) . . . . ?
C29 N1 C30 O4 179.7(3) . . . . ?
C39 N1 C30 O4 -3.7(5) . . . . ?
C29 N1 C30 C31 0.7(4) . . . . ?
C39 N1 C30 C31 177.3(3) . . . . ?
C27 C28 C31 C32 2.0(5) . . . . ?
C29 C28 C31 C32 -178.1(3) . . . . ?
C27 C28 C31 C30 178.7(3) . . . . ?
C29 C28 C31 C30 -1.4(4) . . . . ?
O4 C30 C31 C32 -2.1(6) . . . . ?
N1 C30 C31 C32 176.8(3) . . . . ?
O4 C30 C31 C28 -178.4(4) . . . . ?
N1 C30 C31 C28 0.5(4) . . . . ?
C28 C31 C32 C11 3.0(5) . . . . ?
C30 C31 C32 C11 -173.0(3) . . . . ?
C28 C31 C32 C33 -177.2(3) . . . . ?
C30 C31 C32 C33 6.8(5) . . . . ?
C12 C11 C32 C31 -8.6(4) . . . . ?
C10 C11 C32 C31 169.4(3) . . . . ?
C12 C11 C32 C33 171.6(3) . . . . ?
C10 C11 C32 C33 -10.4(4) . . . . ?
C31 C32 C33 C34 146.9(3) . . . . ?
C11 C32 C33 C34 -33.3(4) . . . . ?
C32 C33 C34 C35 56.3(4) . . . . ?
C9 C10 C35 C36 -4.4(5) . . . . ?
C11 C10 C35 C36 178.9(3) . . . . ?
C9 C10 C35 C34 171.9(3) . . . . ?
C11 C10 C35 C34 -4.8(4) . . . . ?
C33 C34 C35 C36 137.4(3) . . . . ?
C33 C34 C35 C10 -38.8(4) . . . . ?
C8 C7 C36 C35 0.9(5) . . . . ?
C4 C7 C36 C35 178.0(3) . . . . ?
C10 C35 C36 C7 1.4(5) . . . . ?
C34 C35 C36 C7 -174.8(3) . . . . ?
C30 N1 C39 C40 -74.1(4) . . . . ?
C29 N1 C39 C40 102.1(4) . . . . ?
N1 C39 C40 C41 -53.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.056


_database_code_depnum_ccdc_archive 'CCDC 915888'
