# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 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
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# 
#  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_liangym0318
_audit_creation_date             2013-03-22
_audit_creation_method           
;
  Olex2 1.2
  (compiled Dec  5 2012 16:20:19, GUI svn.r4385)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H20 O5'
_chemical_formula_sum            'C21 H20 O5'
_chemical_formula_weight         352.37
_chemical_absolute_configuration unk
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_H-M_alt        'A b a 2'
_space_group_name_Hall           'A 2 -2ac'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/2, y, z+1/2'
4 'x+1/2, -y, z+1/2'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x+1/2, y+1/2, z+1'
8 'x+1/2, -y+1/2, z+1'

_cell_length_a                   30.6554(13)
_cell_length_b                   15.1602(9)
_cell_length_c                   8.7821(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4081.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3117
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0470
_cell_measurement_theta_min      3.7730
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9147
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9864
_diffrn_measured_fraction_theta_max 0.8253
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   35.00   61.40   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  178.0000   90.0000 22

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   50.00   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -19.0000 -180.0000 45

#__ type_ start__ end____ width___ exp.time_
  3 omega  -18.00   67.20   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -99.0000  -60.0000 71

#__ type_ start__ end____ width___ exp.time_
  4 omega  -96.00  -55.20   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.3700  178.0000   30.0000 34

#__ type_ start__ end____ width___ exp.time_
  5 omega  -46.00   18.80   1.2000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8075    0.0000  150.0000 54
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0051635000
_diffrn_orient_matrix_UB_12      0.0014512500
_diffrn_orient_matrix_UB_13      -0.0786625500
_diffrn_orient_matrix_UB_21      0.0225347000
_diffrn_orient_matrix_UB_22      -0.0023326500
_diffrn_orient_matrix_UB_23      0.0178857500
_diffrn_orient_matrix_UB_31      -0.0009685000
_diffrn_orient_matrix_UB_32      -0.0467171000
_diffrn_orient_matrix_UB_33      -0.0033407000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3181
_reflns_number_total             3919
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(16)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3919
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1169P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  H14 of C14, {H2A,H2B,H2C} of C2, H3 of C3, H4 of C4, H5 of C5, H8 of C8,
  H16 of C16, H17 of C17, H18 of C18, H19 of C19, H10 of C10, H11 of C11
 At 1.5 times of:
  {H1BA,H1BB,H1BC} of C1B, {H1AA,H1AB,H1AC} of C1A
2.a Ternary CH refined with riding coordinates:
 C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C14(H14), C4(H4), C5(H5), C8(H8), C16(H16), C17(H17),
 C18(H18), C19(H19)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.30048(9) 0.53134(15) 0.7365(4) 0.0656(7) Uani 1 1 d . . .
O2 O 0.33427(8) 0.60247(16) 0.9235(3) 0.0539(6) Uani 1 1 d . . .
O3 O 0.40245(6) 0.56732(13) 0.6788(4) 0.0549(6) Uani 1 1 d . . .
O5 O 0.41872(6) 0.71038(14) 0.6925(3) 0.0554(6) Uani 1 1 d . . .
C6 C 0.39235(8) 0.65336(18) 0.6879(4) 0.0393(6) Uani 1 1 d . . .
C7 C 0.32291(9) 0.58993(19) 0.7798(4) 0.0411(7) Uani 1 1 d . . .
O8 O 0.43889(10) 0.8254(2) 0.0895(4) 0.0779(9) Uani 1 1 d . . .
C9 C 0.34260(8) 0.66316(16) 0.6768(4) 0.0364(6) Uani 1 1 d . . .
C10 C 0.26208(9) 0.7288(2) 0.5631(4) 0.0478(8) Uani 1 1 d . . .
H10 H 0.2326 0.7391 0.5457 0.057 Uiso 1 1 calc R . .
C11 C 0.28840(11) 0.9089(2) 0.8385(5) 0.0537(9) Uani 1 1 d . . .
H11 H 0.2761 0.9611 0.8741 0.064 Uiso 1 1 calc R . .
C12 C 0.32578(8) 0.75243(17) 0.7337(4) 0.0358(6) Uani 1 1 d . . .
C13 C 0.28477(8) 0.78085(18) 0.6774(4) 0.0389(6) Uani 1 1 d . . .
C14 C 0.28219(9) 0.6674(2) 0.4836(4) 0.0470(8) Uani 1 1 d . . .
H14 H 0.2667 0.6370 0.4093 0.056 Uiso 1 1 calc R . .
C1 C 0.35842(10) 0.69195(19) 0.3952(4) 0.0432(7) Uani 1 1 d . . .
C2 C 0.31856(13) 0.5382(3) 1.0312(5) 0.0629(10) Uani 1 1 d . . .
H2A H 0.3317 0.5487 1.1288 0.075 Uiso 1 1 calc R . .
H2B H 0.3261 0.4801 0.9967 0.075 Uiso 1 1 calc R . .
H2C H 0.2874 0.5429 1.0397 0.075 Uiso 1 1 calc R . .
C3 C 0.32966(9) 0.64469(19) 0.5089(4) 0.0402(7) Uani 1 1 d . . .
H3 H 0.3330 0.5812 0.4913 0.048 Uiso 1 1 calc R . .
C4 C 0.34681(10) 0.80260(19) 0.8418(4) 0.0435(7) Uani 1 1 d . . .
H4 H 0.3734 0.7837 0.8808 0.052 Uiso 1 1 calc R . .
C5 C 0.35244(11) 0.7804(2) 0.3553(5) 0.0536(8) Uani 1 1 d . . .
H5 H 0.3292 0.8114 0.3972 0.064 Uiso 1 1 calc R . .
C8 C 0.26704(10) 0.85972(19) 0.7334(4) 0.0474(8) Uani 1 1 d . . .
H8 H 0.2401 0.8787 0.6976 0.057 Uiso 1 1 calc R . .
C15 C 0.41442(11) 0.7774(3) 0.1881(5) 0.0571(9) Uani 1 1 d . . .
C16 C 0.37976(13) 0.8224(3) 0.2566(5) 0.0618(9) Uani 1 1 d . . .
H16 H 0.3753 0.8817 0.2345 0.074 Uiso 1 1 calc R . .
C17 C 0.32878(12) 0.8811(2) 0.8932(5) 0.0540(9) Uani 1 1 d . . .
H17 H 0.3437 0.9152 0.9643 0.065 Uiso 1 1 calc R . .
C18 C 0.39314(10) 0.6486(2) 0.3269(5) 0.0527(8) Uani 1 1 d . . .
H18 H 0.3979 0.5895 0.3500 0.063 Uiso 1 1 calc R . .
C19 C 0.42100(11) 0.6904(2) 0.2251(5) 0.0583(9) Uani 1 1 d . . .
H19 H 0.4441 0.6594 0.1820 0.070 Uiso 1 1 calc R . .
C1A C 0.44881(11) 0.5466(3) 0.6769(7) 0.0782(13) Uani 1 1 d . . .
H1AA H 0.4628 0.5741 0.7623 0.117 Uiso 1 1 calc R . .
H1AB H 0.4615 0.5681 0.5842 0.117 Uiso 1 1 calc R . .
H1AC H 0.4527 0.4838 0.6829 0.117 Uiso 1 1 calc R . .
C1B C 0.47458(14) 0.7808(3) 0.0166(6) 0.0805(13) Uani 1 1 d . . .
H1BA H 0.4947 0.7601 0.0924 0.121 Uiso 1 1 calc R . .
H1BB H 0.4893 0.8209 -0.0507 0.121 Uiso 1 1 calc R . .
H1BC H 0.4636 0.7316 -0.0407 0.121 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0745(16) 0.0489(13) 0.0735(18) 0.0009(13) -0.0011(14) -0.0301(12)
O2 0.0599(13) 0.0513(14) 0.0504(15) 0.0108(11) -0.0035(11) -0.0101(11)
O3 0.0340(10) 0.0417(11) 0.0890(19) 0.0081(12) 0.0080(12) 0.0076(8)
O5 0.0347(10) 0.0506(12) 0.0810(19) -0.0056(13) 0.0017(12) -0.0081(8)
C6 0.0329(13) 0.0380(14) 0.0470(18) 0.0028(13) 0.0001(13) -0.0004(10)
C7 0.0326(12) 0.0335(14) 0.057(2) 0.0018(13) 0.0015(13) 0.0017(11)
O8 0.0786(19) 0.0842(19) 0.0708(19) 0.0131(16) 0.0185(16) -0.0166(15)
C9 0.0305(12) 0.0312(13) 0.0474(17) 0.0025(13) -0.0003(13) -0.0004(9)
C10 0.0311(14) 0.0502(18) 0.062(2) 0.0047(15) -0.0069(14) 0.0008(11)
C11 0.0614(19) 0.0346(15) 0.065(2) -0.0003(16) 0.0127(18) 0.0110(13)
C12 0.0318(12) 0.0326(14) 0.0429(17) 0.0028(12) -0.0016(12) 0.0006(10)
C13 0.0319(12) 0.0357(14) 0.0492(18) 0.0055(13) 0.0034(13) 0.0025(10)
C14 0.0372(14) 0.0475(16) 0.056(2) -0.0024(15) -0.0119(14) -0.0043(12)
C1 0.0457(16) 0.0441(17) 0.0399(18) -0.0069(13) -0.0005(13) 0.0010(12)
C2 0.068(2) 0.062(2) 0.059(3) 0.0202(18) -0.0017(18) -0.0020(17)
C3 0.0374(13) 0.0314(13) 0.0520(19) -0.0064(13) -0.0026(13) -0.0024(10)
C4 0.0443(15) 0.0360(15) 0.050(2) -0.0010(14) -0.0072(14) 0.0019(11)
C5 0.0553(18) 0.0445(18) 0.061(2) -0.0003(16) 0.0015(17) 0.0082(14)
C8 0.0460(15) 0.0379(15) 0.058(2) 0.0081(14) 0.0097(15) 0.0117(12)
C15 0.0574(19) 0.067(2) 0.046(2) 0.0006(18) 0.0018(17) -0.0128(15)
C16 0.068(2) 0.0528(19) 0.064(3) 0.0120(17) 0.0051(19) -0.0002(16)
C17 0.065(2) 0.0403(17) 0.057(2) -0.0082(15) 0.0011(16) -0.0009(14)
C18 0.0499(16) 0.0462(18) 0.062(2) -0.0003(16) 0.0070(16) 0.0041(13)
C19 0.0556(18) 0.060(2) 0.059(2) -0.0057(17) 0.0138(17) -0.0019(15)
C1A 0.0396(17) 0.068(2) 0.127(4) 0.006(3) 0.012(2) 0.0173(15)
C1B 0.066(2) 0.116(4) 0.060(3) -0.004(2) 0.011(2) -0.025(2)

_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 C7 1.186(4) . ?
O2 C7 1.323(4) . ?
O2 C2 1.441(4) . ?
O3 C6 1.343(3) . ?
O3 C1A 1.456(4) . ?
O5 C6 1.184(3) . ?
C6 C9 1.536(3) . ?
C7 C9 1.554(4) . ?
O8 C15 1.358(5) . ?
O8 C1B 1.437(6) . ?
C9 C12 1.532(4) . ?
C9 C3 1.552(5) . ?
C10 H10 0.9300 . ?
C10 C13 1.454(5) . ?
C10 C14 1.317(5) . ?
C11 H11 0.9300 . ?
C11 C8 1.355(5) . ?
C11 C17 1.393(5) . ?
C12 C13 1.418(4) . ?
C12 C4 1.377(4) . ?
C13 C8 1.403(4) . ?
C14 H14 0.9300 . ?
C14 C3 1.512(4) . ?
C1 C3 1.513(4) . ?
C1 C5 1.397(5) . ?
C1 C18 1.387(4) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3 0.9800 . ?
C4 H4 0.9300 . ?
C4 C17 1.388(5) . ?
C5 H5 0.9300 . ?
C5 C16 1.363(5) . ?
C8 H8 0.9300 . ?
C15 C16 1.398(6) . ?
C15 C19 1.373(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.389(5) . ?
C19 H19 0.9300 . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?

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 C2 116.2(3) . . ?
C6 O3 C1A 115.8(2) . . ?
O3 C6 C9 108.6(2) . . ?
O5 C6 O3 123.6(2) . . ?
O5 C6 C9 127.6(2) . . ?
O1 C7 O2 124.5(3) . . ?
O1 C7 C9 125.0(3) . . ?
O2 C7 C9 110.5(2) . . ?
C15 O8 C1B 116.9(3) . . ?
C6 C9 C7 106.2(2) . . ?
C6 C9 C3 107.3(2) . . ?
C12 C9 C6 113.5(2) . . ?
C12 C9 C7 108.1(2) . . ?
C12 C9 C3 112.5(2) . . ?
C3 C9 C7 109.0(2) . . ?
C13 C10 H10 119.1 . . ?
C14 C10 H10 119.1 . . ?
C14 C10 C13 121.7(3) . . ?
C8 C11 H11 120.1 . . ?
C8 C11 C17 119.9(3) . . ?
C17 C11 H11 120.1 . . ?
C13 C12 C9 117.0(3) . . ?
C4 C12 C9 123.7(2) . . ?
C4 C12 C13 119.2(3) . . ?
C12 C13 C10 120.0(3) . . ?
C8 C13 C10 121.3(3) . . ?
C8 C13 C12 118.7(3) . . ?
C10 C14 H14 118.9 . . ?
C10 C14 C3 122.2(3) . . ?
C3 C14 H14 118.9 . . ?
C5 C1 C3 122.9(3) . . ?
C18 C1 C3 120.5(3) . . ?
C18 C1 C5 116.5(3) . . ?
O2 C2 H2A 109.5 . . ?
O2 C2 H2B 109.5 . . ?
O2 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C9 C3 H3 107.5 . . ?
C14 C3 C9 110.2(3) . . ?
C14 C3 C1 110.8(3) . . ?
C14 C3 H3 107.5 . . ?
C1 C3 C9 113.1(2) . . ?
C1 C3 H3 107.5 . . ?
C12 C4 H4 119.6 . . ?
C12 C4 C17 120.8(3) . . ?
C17 C4 H4 119.6 . . ?
C1 C5 H5 119.1 . . ?
C16 C5 C1 121.8(3) . . ?
C16 C5 H5 119.1 . . ?
C11 C8 C13 121.4(3) . . ?
C11 C8 H8 119.3 . . ?
C13 C8 H8 119.3 . . ?
O8 C15 C16 115.6(3) . . ?
O8 C15 C19 125.8(3) . . ?
C19 C15 C16 118.6(3) . . ?
C5 C16 C15 120.8(3) . . ?
C5 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C11 C17 H17 120.0 . . ?
C4 C17 C11 120.1(3) . . ?
C4 C17 H17 120.0 . . ?
C1 C18 H18 118.9 . . ?
C1 C18 C19 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C15 C19 C18 120.0(3) . . ?
C15 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
O3 C1A H1AA 109.5 . . ?
O3 C1A H1AB 109.5 . . ?
O3 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O8 C1B H1BA 109.5 . . ?
O8 C1B H1BB 109.5 . . ?
O8 C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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
O1 C7 C9 C6 -117.5(3) . . . . ?
O1 C7 C9 C12 120.3(3) . . . . ?
O1 C7 C9 C3 -2.3(4) . . . . ?
O2 C7 C9 C6 63.2(3) . . . . ?
O2 C7 C9 C12 -59.0(3) . . . . ?
O2 C7 C9 C3 178.4(2) . . . . ?
O3 C6 C9 C7 43.6(4) . . . . ?
O3 C6 C9 C12 162.2(3) . . . . ?
O3 C6 C9 C3 -72.8(3) . . . . ?
O5 C6 C9 C7 -141.6(4) . . . . ?
O5 C6 C9 C12 -22.9(5) . . . . ?
O5 C6 C9 C3 102.0(4) . . . . ?
C6 C9 C12 C13 156.8(3) . . . . ?
C6 C9 C12 C4 -27.4(4) . . . . ?
C6 C9 C3 C14 -170.9(2) . . . . ?
C6 C9 C3 C1 -46.2(3) . . . . ?
C7 C9 C12 C13 -85.6(3) . . . . ?
C7 C9 C12 C4 90.2(3) . . . . ?
C7 C9 C3 C14 74.5(3) . . . . ?
C7 C9 C3 C1 -160.8(2) . . . . ?
O8 C15 C16 C5 178.7(4) . . . . ?
O8 C15 C19 C18 -179.3(4) . . . . ?
C9 C12 C13 C10 -4.1(4) . . . . ?
C9 C12 C13 C8 176.3(3) . . . . ?
C9 C12 C4 C17 -177.1(3) . . . . ?
C10 C13 C8 C11 -179.2(3) . . . . ?
C10 C14 C3 C9 28.8(4) . . . . ?
C10 C14 C3 C1 -97.2(4) . . . . ?
C12 C9 C3 C14 -45.3(3) . . . . ?
C12 C9 C3 C1 79.3(3) . . . . ?
C12 C13 C8 C11 0.4(5) . . . . ?
C12 C4 C17 C11 1.7(6) . . . . ?
C13 C10 C14 C3 2.1(5) . . . . ?
C13 C12 C4 C17 -1.4(5) . . . . ?
C14 C10 C13 C12 -16.1(5) . . . . ?
C14 C10 C13 C8 163.5(3) . . . . ?
C1 C5 C16 C15 1.6(6) . . . . ?
C1 C18 C19 C15 -0.5(6) . . . . ?
C2 O2 C7 O1 1.5(5) . . . . ?
C2 O2 C7 C9 -179.2(3) . . . . ?
C3 C9 C12 C13 34.8(4) . . . . ?
C3 C9 C12 C4 -149.4(3) . . . . ?
C3 C1 C5 C16 177.6(4) . . . . ?
C3 C1 C18 C19 -178.2(3) . . . . ?
C4 C12 C13 C10 179.9(3) . . . . ?
C4 C12 C13 C8 0.3(4) . . . . ?
C5 C1 C3 C9 -81.4(4) . . . . ?
C5 C1 C3 C14 42.9(4) . . . . ?
C5 C1 C18 C19 0.6(5) . . . . ?
C8 C11 C17 C4 -0.9(6) . . . . ?
C16 C15 C19 C18 0.9(6) . . . . ?
C17 C11 C8 C13 -0.2(5) . . . . ?
C18 C1 C3 C9 97.3(3) . . . . ?
C18 C1 C3 C14 -138.4(3) . . . . ?
C18 C1 C5 C16 -1.2(5) . . . . ?
C19 C15 C16 C5 -1.5(6) . . . . ?
C1A O3 C6 O5 0.8(6) . . . . ?
C1A O3 C6 C9 175.9(4) . . . . ?
C1B O8 C15 C16 -179.6(4) . . . . ?
C1B O8 C15 C19 0.6(6) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 941046'
#######################################################################
#
#                 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_yeyy0523
_audit_creation_date             2013-05-24
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C21 H19 Cl O4'
_chemical_formula_sum            'C21 H19 Cl O4'
_chemical_formula_weight         370.81
_chemical_melting_point          ?
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   7.9515(5)
_cell_length_b                   21.4155(17)
_cell_length_c                   22.7131(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.226(7)
_cell_angle_gamma                90.00
_cell_volume                     3827.9(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1883
_cell_measurement_temperature    296.01(12)
_cell_measurement_theta_max      20.7230
_cell_measurement_theta_min      3.3810
_exptl_absorpt_coefficient_mu    0.222
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.1236
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18892
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.94
_diffrn_ambient_temperature      296.01(12)
_diffrn_detector_area_resol_mean 16.0733
_diffrn_measured_fraction_theta_full 0.9979
_diffrn_measured_fraction_theta_max 0.8949
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -80.00  -30.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  -38.0000 -150.0000 50

#__ type_ start__ end____ width___ exp.time_
  2 omega  -20.00   22.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  -99.0000  -60.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -99.00  -59.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2137  178.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
  4 omega  -48.00   46.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  -57.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   79.00  104.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   69.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512  178.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
  7 omega   -3.00   23.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -       22.6512   57.0000  120.0000 26
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0303063000
_diffrn_orient_matrix_UB_12      0.0250503000
_diffrn_orient_matrix_UB_13      -0.0159820000
_diffrn_orient_matrix_UB_21      0.0296396000
_diffrn_orient_matrix_UB_22      -0.0215953000
_diffrn_orient_matrix_UB_23      -0.0198568000
_diffrn_orient_matrix_UB_31      -0.0795574000
_diffrn_orient_matrix_UB_32      0.0015061000
_diffrn_orient_matrix_UB_33      -0.0186116000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2959
_reflns_number_total             7518
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SUPERFLIP, J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         7518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1858
_refine_ls_R_factor_gt           0.0731
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          
;
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C30(H30)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C23(H23A,H23B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C17(H17), C25(H25), C26(H26), C27(H27), C28(H28), C31(H31), C32(H32),
  C34(H34), C35(H35), C37(H37), C38(H38)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C39(H39A,H39B,H39C), C41(H41A,H41B,
 H41C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 1.06972(18) 0.67546(10) 0.54413(7) 0.1285(7) Uani 1 1 d . . .
Cl2 Cl 0.56679(18) 0.82633(9) 0.02965(7) 0.1211(7) Uani 1 1 d . . .
O1 O 0.6927(3) 0.63527(14) 0.89892(16) 0.0764(10) Uani 1 1 d . . .
O2 O 0.4958(3) 0.56947(12) 0.92248(13) 0.0608(8) Uani 1 1 d . . .
O3 O 0.6202(4) 0.43895(15) 0.82654(15) 0.0816(10) Uani 1 1 d . . .
O4 O 0.5499(3) 0.53647(14) 0.79883(13) 0.0664(9) Uani 1 1 d . . .
O5 O 0.1925(3) 0.75920(15) 0.38400(17) 0.0877(12) Uani 1 1 d . . .
O6 O -0.0124(3) 0.69190(13) 0.39616(13) 0.0619(8) Uani 1 1 d . . .
O7 O 0.1239(4) 0.57108(15) 0.29134(16) 0.0888(11) Uani 1 1 d . . .
O8 O 0.0510(3) 0.66999(14) 0.27224(14) 0.0719(9) Uani 1 1 d . . .
C1 C 0.7328(4) 0.52434(18) 0.88935(18) 0.0447(10) Uani 1 1 d . . .
C2 C 0.7572(4) 0.47718(19) 0.94184(19) 0.0555(12) Uani 1 1 d . . .
H2A H 0.7626 0.4986 0.9797 0.067 Uiso 1 1 calc R . .
H2B H 0.6652 0.4471 0.9383 0.067 Uiso 1 1 calc R . .
C3 C 0.9224(4) 0.4461(2) 0.93618(18) 0.0509(11) Uani 1 1 d . . .
C4 C 0.9891(5) 0.3910(2) 0.9614(2) 0.0637(13) Uani 1 1 d . . .
H4 H 0.9281 0.3672 0.9852 0.076 Uiso 1 1 calc R . .
C5 C 1.1489(6) 0.3719(2) 0.9505(2) 0.0723(14) Uani 1 1 d . . .
H5 H 1.1937 0.3345 0.9668 0.087 Uiso 1 1 calc R . .
C6 C 1.2422(5) 0.4071(2) 0.9161(2) 0.0702(14) Uani 1 1 d . . .
H6 H 1.3495 0.3940 0.9096 0.084 Uiso 1 1 calc R . .
C7 C 1.1749(4) 0.4621(2) 0.8913(2) 0.0605(12) Uani 1 1 d . . .
H7 H 1.2373 0.4863 0.8682 0.073 Uiso 1 1 calc R . .
C8 C 1.0141(4) 0.48128(19) 0.90085(18) 0.0481(10) Uani 1 1 d . . .
C9 C 0.9182(4) 0.53834(18) 0.87596(18) 0.0462(10) Uani 1 1 d . . .
H9 H 0.9620 0.5744 0.8999 0.055 Uiso 1 1 calc R . .
C10 C 0.9354(4) 0.5516(2) 0.81253(19) 0.0523(11) Uani 1 1 d . . .
H10 H 0.9043 0.5203 0.7847 0.063 Uiso 1 1 calc R . .
C11 C 0.9921(4) 0.6049(2) 0.79336(19) 0.0538(11) Uani 1 1 d . . .
H11 H 1.0218 0.6358 0.8217 0.065 Uiso 1 1 calc R . .
C12 C 1.0130(4) 0.6203(2) 0.7314(2) 0.0551(11) Uani 1 1 d . . .
C13 C 0.9643(5) 0.5805(2) 0.6847(2) 0.0704(13) Uani 1 1 d . . .
H13 H 0.9196 0.5415 0.6920 0.084 Uiso 1 1 calc R . .
C14 C 0.9810(6) 0.5976(3) 0.6266(2) 0.0798(15) Uani 1 1 d . . .
H14 H 0.9462 0.5705 0.5952 0.096 Uiso 1 1 calc R . .
C15 C 1.0484(6) 0.6542(3) 0.6161(2) 0.0771(15) Uani 1 1 d . . .
C16 C 1.0977(6) 0.6946(3) 0.6617(3) 0.0928(18) Uani 1 1 d . . .
H16 H 1.1436 0.7332 0.6541 0.111 Uiso 1 1 calc R . .
C17 C 1.0790(5) 0.6778(2) 0.7193(2) 0.0798(15) Uani 1 1 d . . .
H17 H 1.1114 0.7056 0.7503 0.096 Uiso 1 1 calc R . .
C18 C 0.6424(5) 0.5833(2) 0.90363(18) 0.0483(10) Uani 1 1 d . . .
C19 C 0.3898(5) 0.6219(2) 0.9330(2) 0.0853(17) Uani 1 1 d . . .
H19A H 0.3609 0.6450 0.8967 0.128 Uiso 1 1 calc R . .
H19B H 0.4502 0.6485 0.9628 0.128 Uiso 1 1 calc R . .
H19C H 0.2879 0.6070 0.9464 0.128 Uiso 1 1 calc R . .
C20 C 0.6288(4) 0.4940(2) 0.8354(2) 0.0528(11) Uani 1 1 d . . .
C21 C 0.4521(6) 0.5129(2) 0.7442(2) 0.0889(17) Uani 1 1 d . . .
H21A H 0.3941 0.5469 0.7224 0.133 Uiso 1 1 calc R . .
H21B H 0.3704 0.4829 0.7538 0.133 Uiso 1 1 calc R . .
H21C H 0.5273 0.4932 0.7203 0.133 Uiso 1 1 calc R . .
C22 C 0.2292(4) 0.65010(18) 0.36277(18) 0.0475(10) Uani 1 1 d . . .
C23 C 0.2474(5) 0.59795(18) 0.4099(2) 0.0571(12) Uani 1 1 d . . .
H23A H 0.2471 0.6150 0.4494 0.068 Uiso 1 1 calc R . .
H23B H 0.1558 0.5679 0.4018 0.068 Uiso 1 1 calc R . .
C24 C 0.4143(5) 0.5685(2) 0.4044(2) 0.0563(11) Uani 1 1 d . . .
C25 C 0.4762(5) 0.5116(2) 0.4254(2) 0.0661(13) Uani 1 1 d . . .
H25 H 0.4094 0.4849 0.4447 0.079 Uiso 1 1 calc R . .
C26 C 0.6404(6) 0.4944(2) 0.4176(2) 0.0795(15) Uani 1 1 d . . .
H26 H 0.6836 0.4560 0.4317 0.095 Uiso 1 1 calc R . .
C27 C 0.7386(5) 0.5336(3) 0.3892(2) 0.0766(15) Uani 1 1 d . . .
H27 H 0.8492 0.5221 0.3853 0.092 Uiso 1 1 calc R . .
C28 C 0.6758(5) 0.5902(2) 0.3664(2) 0.0691(14) Uani 1 1 d . . .
H28 H 0.7418 0.6163 0.3463 0.083 Uiso 1 1 calc R . .
C29 C 0.5118(5) 0.6071(2) 0.37416(18) 0.0520(11) Uani 1 1 d . . .
C30 C 0.4167(4) 0.66581(18) 0.35237(19) 0.0497(11) Uani 1 1 d . . .
H30 H 0.4587 0.7003 0.3788 0.060 Uiso 1 1 calc R . .
C31 C 0.4385(4) 0.6830(2) 0.2906(2) 0.0563(11) Uani 1 1 d . . .
H31 H 0.4104 0.6532 0.2611 0.068 Uiso 1 1 calc R . .
C32 C 0.4941(4) 0.7370(2) 0.2745(2) 0.0591(12) Uani 1 1 d . . .
H32 H 0.5222 0.7663 0.3045 0.071 Uiso 1 1 calc R . .
C33 C 0.5170(5) 0.7566(2) 0.2139(2) 0.0613(12) Uani 1 1 d . . .
C34 C 0.4862(6) 0.7180(2) 0.1649(3) 0.0806(15) Uani 1 1 d . . .
H34 H 0.4553 0.6766 0.1700 0.097 Uiso 1 1 calc R . .
C35 C 0.5002(6) 0.7393(3) 0.1082(2) 0.0886(17) Uani 1 1 d . . .
H35 H 0.4762 0.7127 0.0756 0.106 Uiso 1 1 calc R . .
C36 C 0.5490(6) 0.7990(3) 0.1004(3) 0.0776(16) Uani 1 1 d . . .
C37 C 0.5827(6) 0.8384(3) 0.1482(3) 0.0916(18) Uani 1 1 d . . .
H37 H 0.6159 0.8794 0.1426 0.110 Uiso 1 1 calc R . .
C38 C 0.5672(5) 0.8171(2) 0.2049(3) 0.0797(15) Uani 1 1 d . . .
H38 H 0.5909 0.8439 0.2372 0.096 Uiso 1 1 calc R . .
C39 C -0.1196(5) 0.7428(2) 0.4100(2) 0.0806(16) Uani 1 1 d . . .
H39A H -0.1582 0.7659 0.3745 0.121 Uiso 1 1 calc R . .
H39B H -0.0560 0.7698 0.4387 0.121 Uiso 1 1 calc R . .
H39C H -0.2157 0.7263 0.4261 0.121 Uiso 1 1 calc R . .
C40 C 0.1379(5) 0.7077(2) 0.3817(2) 0.0556(12) Uani 1 1 d . . .
C41 C -0.0465(6) 0.6507(3) 0.2162(2) 0.1013(19) Uani 1 1 d . . .
H41A H 0.0291 0.6349 0.1904 0.152 Uiso 1 1 calc R . .
H41B H -0.1078 0.6859 0.1978 0.152 Uiso 1 1 calc R . .
H41C H -0.1254 0.6186 0.2235 0.152 Uiso 1 1 calc R . .
C42 C 0.1287(5) 0.6248(2) 0.3055(2) 0.0553(12) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cl1 0.1223(11) 0.195(2) 0.0761(12) 0.0490(12) 0.0424(9) 0.0241(11)
Cl2 0.1202(11) 0.1577(17) 0.0914(12) 0.0484(12) 0.0362(9) 0.0158(10)
O1 0.0756(18) 0.0421(19) 0.115(3) -0.006(2) 0.0264(18) -0.0095(15)
O2 0.0522(14) 0.0520(19) 0.081(2) 0.0055(17) 0.0192(14) 0.0054(14)
O3 0.103(2) 0.043(2) 0.092(3) -0.012(2) -0.0103(19) -0.0121(17)
O4 0.0768(17) 0.063(2) 0.053(2) -0.0015(18) -0.0128(15) 0.0003(16)
O5 0.0767(19) 0.047(2) 0.140(3) -0.023(2) 0.021(2) -0.0079(16)
O6 0.0584(16) 0.0475(18) 0.082(2) -0.0073(17) 0.0187(15) 0.0005(14)
O7 0.120(2) 0.050(2) 0.089(3) -0.020(2) -0.009(2) -0.0078(19)
O8 0.0822(19) 0.065(2) 0.061(2) -0.0100(19) -0.0155(17) 0.0055(16)
C1 0.0466(19) 0.036(2) 0.051(3) -0.002(2) 0.0071(18) -0.0053(17)
C2 0.055(2) 0.057(3) 0.056(3) 0.016(2) 0.011(2) -0.001(2)
C3 0.051(2) 0.054(3) 0.047(3) 0.006(2) 0.0063(19) 0.003(2)
C4 0.078(3) 0.053(3) 0.060(3) 0.011(3) 0.012(2) 0.013(2)
C5 0.081(3) 0.058(3) 0.075(4) 0.006(3) 0.003(3) 0.026(3)
C6 0.061(3) 0.074(4) 0.074(4) -0.005(3) 0.004(2) 0.014(3)
C7 0.056(2) 0.062(3) 0.064(3) -0.010(3) 0.008(2) -0.001(2)
C8 0.045(2) 0.052(3) 0.046(3) -0.003(2) 0.0051(18) 0.0006(19)
C9 0.054(2) 0.035(2) 0.050(3) -0.010(2) 0.0101(19) -0.0048(18)
C10 0.052(2) 0.055(3) 0.050(3) -0.009(2) 0.009(2) -0.006(2)
C11 0.058(2) 0.054(3) 0.051(3) -0.009(2) 0.016(2) -0.006(2)
C12 0.053(2) 0.051(3) 0.063(3) -0.003(3) 0.015(2) 0.007(2)
C13 0.095(3) 0.053(3) 0.065(4) -0.003(3) 0.019(3) 0.010(2)
C14 0.106(4) 0.080(4) 0.056(4) 0.002(3) 0.020(3) 0.027(3)
C15 0.069(3) 0.100(5) 0.067(4) 0.025(4) 0.025(3) 0.016(3)
C16 0.100(4) 0.102(5) 0.081(5) 0.030(4) 0.027(3) -0.031(3)
C17 0.094(3) 0.068(4) 0.078(4) 0.008(3) 0.015(3) -0.024(3)
C18 0.057(2) 0.043(3) 0.042(3) -0.003(2) 0.000(2) -0.002(2)
C19 0.068(3) 0.072(3) 0.122(5) 0.000(3) 0.033(3) 0.028(3)
C20 0.051(2) 0.051(3) 0.057(3) 0.000(3) 0.009(2) -0.007(2)
C21 0.094(3) 0.104(4) 0.058(4) -0.018(3) -0.024(3) -0.006(3)
C22 0.049(2) 0.040(2) 0.053(3) 0.001(2) 0.0067(19) 0.0026(18)
C23 0.067(2) 0.043(3) 0.062(3) -0.002(2) 0.014(2) -0.004(2)
C24 0.068(3) 0.048(3) 0.053(3) 0.002(2) 0.006(2) 0.007(2)
C25 0.081(3) 0.058(3) 0.059(3) 0.003(3) 0.006(2) 0.003(2)
C26 0.083(3) 0.073(4) 0.077(4) 0.006(3) -0.007(3) 0.025(3)
C27 0.062(3) 0.081(4) 0.082(4) -0.007(3) -0.004(3) 0.018(3)
C28 0.049(2) 0.071(3) 0.086(4) -0.014(3) 0.006(2) -0.001(2)
C29 0.057(2) 0.051(3) 0.046(3) -0.008(2) 0.002(2) -0.001(2)
C30 0.053(2) 0.039(3) 0.058(3) -0.005(2) 0.009(2) -0.0025(18)
C31 0.058(2) 0.057(3) 0.054(3) -0.001(2) 0.011(2) -0.005(2)
C32 0.059(2) 0.053(3) 0.065(3) 0.000(3) 0.008(2) -0.002(2)
C33 0.062(2) 0.055(3) 0.070(4) 0.008(3) 0.017(2) 0.002(2)
C34 0.110(4) 0.054(3) 0.082(4) 0.006(3) 0.026(3) 0.013(3)
C35 0.127(4) 0.079(4) 0.064(4) 0.009(3) 0.029(3) 0.022(3)
C36 0.070(3) 0.090(5) 0.077(4) 0.027(4) 0.024(3) 0.016(3)
C37 0.085(3) 0.088(5) 0.101(5) 0.031(4) 0.011(3) -0.022(3)
C38 0.081(3) 0.076(4) 0.082(4) 0.012(3) 0.011(3) -0.018(3)
C39 0.069(3) 0.066(3) 0.111(5) -0.015(3) 0.027(3) 0.021(2)
C40 0.053(2) 0.049(3) 0.063(3) -0.012(2) 0.004(2) -0.004(2)
C41 0.110(4) 0.112(5) 0.070(4) -0.017(4) -0.028(3) -0.007(3)
C42 0.056(2) 0.052(3) 0.056(3) -0.009(3) 0.002(2) -0.005(2)

_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 C15 1.729(5) . ?
Cl2 C36 1.734(5) . ?
O1 C18 1.192(4) . ?
O2 C18 1.332(4) . ?
O2 C19 1.444(4) . ?
O3 C20 1.196(5) . ?
O4 C20 1.328(5) . ?
O4 C21 1.458(5) . ?
O5 C40 1.185(5) . ?
O6 C39 1.445(4) . ?
O6 C40 1.327(4) . ?
O7 C42 1.194(5) . ?
O8 C41 1.451(5) . ?
O8 C42 1.324(5) . ?
C1 C2 1.553(5) . ?
C1 C9 1.576(5) . ?
C1 C18 1.512(5) . ?
C1 C20 1.522(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.495(5) . ?
C3 C4 1.383(5) . ?
C3 C8 1.382(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.378(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.379(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.389(5) . ?
C8 C9 1.507(5) . ?
C9 H9 0.9800 . ?
C9 C10 1.494(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.325(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.477(6) . ?
C12 C13 1.373(6) . ?
C12 C17 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C14 1.394(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.360(7) . ?
C15 C16 1.362(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.386(7) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.539(5) . ?
C22 C30 1.579(5) . ?
C22 C40 1.523(5) . ?
C22 C42 1.526(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.491(5) . ?
C24 C25 1.374(5) . ?
C24 C29 1.382(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.369(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.383(6) . ?
C28 H28 0.9300 . ?
C28 C29 1.389(5) . ?
C29 C30 1.513(5) . ?
C30 H30 0.9800 . ?
C30 C31 1.485(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.309(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.474(6) . ?
C33 C34 1.380(6) . ?
C33 C38 1.380(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(7) . ?
C35 H35 0.9300 . ?
C35 C36 1.356(7) . ?
C36 C37 1.370(7) . ?
C37 H37 0.9300 . ?
C37 C38 1.390(7) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

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
C18 O2 C19 116.0(3) . . ?
C20 O4 C21 116.2(4) . . ?
C40 O6 C39 116.2(3) . . ?
C42 O8 C41 116.0(4) . . ?
C2 C1 C9 104.7(3) . . ?
C18 C1 C2 112.9(3) . . ?
C18 C1 C9 111.7(3) . . ?
C18 C1 C20 108.0(3) . . ?
C20 C1 C2 109.5(3) . . ?
C20 C1 C9 109.9(3) . . ?
C1 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C3 C2 C1 103.8(3) . . ?
C3 C2 H2A 111.0 . . ?
C3 C2 H2B 111.0 . . ?
C4 C3 C2 129.4(4) . . ?
C8 C3 C2 110.5(3) . . ?
C8 C3 C4 120.1(4) . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(4) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.1(4) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.2(4) . . ?
C3 C8 C9 112.3(3) . . ?
C7 C8 C9 127.5(4) . . ?
C1 C9 H9 108.1 . . ?
C8 C9 C1 102.2(3) . . ?
C8 C9 H9 108.1 . . ?
C10 C9 C1 116.1(3) . . ?
C10 C9 C8 113.9(3) . . ?
C10 C9 H9 108.1 . . ?
C9 C10 H10 117.8 . . ?
C11 C10 C9 124.3(4) . . ?
C11 C10 H10 117.8 . . ?
C10 C11 H11 116.7 . . ?
C10 C11 C12 126.6(4) . . ?
C12 C11 H11 116.7 . . ?
C13 C12 C11 122.6(4) . . ?
C13 C12 C17 118.3(5) . . ?
C17 C12 C11 119.1(5) . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.8(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 Cl1 119.7(5) . . ?
C14 C15 C16 120.7(5) . . ?
C16 C15 Cl1 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C12 C17 C16 120.9(5) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
O1 C18 O2 123.9(4) . . ?
O1 C18 C1 125.8(4) . . ?
O2 C18 C1 110.3(3) . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3 C20 O4 124.0(4) . . ?
O3 C20 C1 124.6(4) . . ?
O4 C20 C1 111.4(4) . . ?
O4 C21 H21A 109.5 . . ?
O4 C21 H21B 109.5 . . ?
O4 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C30 105.2(3) . . ?
C40 C22 C23 113.1(3) . . ?
C40 C22 C30 111.6(3) . . ?
C40 C22 C42 108.4(3) . . ?
C42 C22 C23 108.7(3) . . ?
C42 C22 C30 109.8(3) . . ?
C22 C23 H23A 110.9 . . ?
C22 C23 H23B 110.9 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C22 104.2(3) . . ?
C24 C23 H23A 110.9 . . ?
C24 C23 H23B 110.9 . . ?
C25 C24 C23 128.7(4) . . ?
C25 C24 C29 120.4(4) . . ?
C29 C24 C23 110.9(4) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.1(4) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(5) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.5 . . ?
C26 C27 C28 120.9(4) . . ?
C28 C27 H27 119.5 . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(5) . . ?
C29 C28 H28 120.8 . . ?
C24 C29 C28 120.7(4) . . ?
C24 C29 C30 111.7(3) . . ?
C28 C29 C30 127.6(4) . . ?
C22 C30 H30 108.4 . . ?
C29 C30 C22 102.3(3) . . ?
C29 C30 H30 108.4 . . ?
C31 C30 C22 115.8(3) . . ?
C31 C30 C29 113.3(3) . . ?
C31 C30 H30 108.4 . . ?
C30 C31 H31 117.5 . . ?
C32 C31 C30 125.0(4) . . ?
C32 C31 H31 117.5 . . ?
C31 C32 H32 116.5 . . ?
C31 C32 C33 127.1(4) . . ?
C33 C32 H32 116.5 . . ?
C34 C33 C32 123.5(4) . . ?
C38 C33 C32 118.7(5) . . ?
C38 C33 C34 117.8(5) . . ?
C33 C34 H34 119.2 . . ?
C33 C34 C35 121.6(5) . . ?
C35 C34 H34 119.2 . . ?
C34 C35 H35 120.2 . . ?
C36 C35 C34 119.6(6) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 Cl2 120.1(5) . . ?
C35 C36 C37 120.3(5) . . ?
C37 C36 Cl2 119.6(5) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(5) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 C37 120.7(5) . . ?
C33 C38 H38 119.6 . . ?
C37 C38 H38 119.6 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C40 O6 124.3(4) . . ?
O5 C40 C22 125.4(4) . . ?
O6 C40 C22 110.3(3) . . ?
O8 C41 H41A 109.5 . . ?
O8 C41 H41B 109.5 . . ?
O8 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O7 C42 O8 123.8(4) . . ?
O7 C42 C22 124.3(4) . . ?
O8 C42 C22 111.8(4) . . ?

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
Cl1 C15 C16 C17 179.4(4) . . . . ?
Cl2 C36 C37 C38 179.4(3) . . . . ?
C1 C2 C3 C4 -163.2(4) . . . . ?
C1 C2 C3 C8 18.0(4) . . . . ?
C1 C9 C10 C11 118.3(4) . . . . ?
C2 C1 C9 C8 23.1(4) . . . . ?
C2 C1 C9 C10 147.6(4) . . . . ?
C2 C1 C18 O1 126.2(4) . . . . ?
C2 C1 C18 O2 -53.9(4) . . . . ?
C2 C1 C20 O3 -25.0(5) . . . . ?
C2 C1 C20 O4 155.7(3) . . . . ?
C2 C3 C4 C5 -178.7(4) . . . . ?
C2 C3 C8 C7 177.8(4) . . . . ?
C2 C3 C8 C9 -3.0(5) . . . . ?
C3 C4 C5 C6 1.0(7) . . . . ?
C3 C8 C9 C1 -13.1(4) . . . . ?
C3 C8 C9 C10 -139.0(4) . . . . ?
C4 C3 C8 C7 -1.2(6) . . . . ?
C4 C3 C8 C9 178.1(4) . . . . ?
C4 C5 C6 C7 -0.8(7) . . . . ?
C5 C6 C7 C8 -0.4(7) . . . . ?
C6 C7 C8 C3 1.4(6) . . . . ?
C6 C7 C8 C9 -177.8(4) . . . . ?
C7 C8 C9 C1 166.1(4) . . . . ?
C7 C8 C9 C10 40.2(6) . . . . ?
C8 C3 C4 C5 0.0(7) . . . . ?
C8 C9 C10 C11 -123.5(4) . . . . ?
C9 C1 C2 C3 -25.1(4) . . . . ?
C9 C1 C18 O1 8.5(6) . . . . ?
C9 C1 C18 O2 -171.6(3) . . . . ?
C9 C1 C20 O3 89.5(5) . . . . ?
C9 C1 C20 O4 -89.7(4) . . . . ?
C9 C10 C11 C12 179.5(3) . . . . ?
C10 C11 C12 C13 4.1(6) . . . . ?
C10 C11 C12 C17 -178.0(4) . . . . ?
C11 C12 C13 C14 177.8(4) . . . . ?
C11 C12 C17 C16 -178.7(4) . . . . ?
C12 C13 C14 C15 0.9(7) . . . . ?
C13 C12 C17 C16 -0.8(7) . . . . ?
C13 C14 C15 Cl1 179.8(3) . . . . ?
C13 C14 C15 C16 -0.9(7) . . . . ?
C14 C15 C16 C17 0.1(8) . . . . ?
C15 C16 C17 C12 0.8(8) . . . . ?
C17 C12 C13 C14 0.0(6) . . . . ?
C18 C1 C2 C3 -146.8(3) . . . . ?
C18 C1 C9 C8 145.7(3) . . . . ?
C18 C1 C9 C10 -89.9(4) . . . . ?
C18 C1 C20 O3 -148.4(4) . . . . ?
C18 C1 C20 O4 32.3(4) . . . . ?
C19 O2 C18 O1 4.8(6) . . . . ?
C19 O2 C18 C1 -175.0(3) . . . . ?
C20 C1 C2 C3 92.8(3) . . . . ?
C20 C1 C9 C8 -94.4(4) . . . . ?
C20 C1 C9 C10 30.0(5) . . . . ?
C20 C1 C18 O1 -112.5(5) . . . . ?
C20 C1 C18 O2 67.3(4) . . . . ?
C21 O4 C20 O3 -1.8(6) . . . . ?
C21 O4 C20 C1 177.5(3) . . . . ?
C22 C23 C24 C25 -163.4(4) . . . . ?
C22 C23 C24 C29 17.3(5) . . . . ?
C22 C30 C31 C32 117.9(4) . . . . ?
C23 C22 C30 C29 21.3(4) . . . . ?
C23 C22 C30 C31 144.9(4) . . . . ?
C23 C22 C40 O5 124.1(5) . . . . ?
C23 C22 C40 O6 -55.1(4) . . . . ?
C23 C22 C42 O7 -26.8(6) . . . . ?
C23 C22 C42 O8 155.0(3) . . . . ?
C23 C24 C25 C26 -177.0(4) . . . . ?
C23 C24 C29 C28 177.0(4) . . . . ?
C23 C24 C29 C30 -3.5(5) . . . . ?
C24 C25 C26 C27 -0.1(7) . . . . ?
C24 C29 C30 C22 -11.5(5) . . . . ?
C24 C29 C30 C31 -136.8(4) . . . . ?
C25 C24 C29 C28 -2.3(7) . . . . ?
C25 C24 C29 C30 177.2(4) . . . . ?
C25 C26 C27 C28 -1.8(8) . . . . ?
C26 C27 C28 C29 1.6(7) . . . . ?
C27 C28 C29 C24 0.5(7) . . . . ?
C27 C28 C29 C30 -179.0(4) . . . . ?
C28 C29 C30 C22 168.0(4) . . . . ?
C28 C29 C30 C31 42.7(6) . . . . ?
C29 C24 C25 C26 2.1(7) . . . . ?
C29 C30 C31 C32 -124.5(4) . . . . ?
C30 C22 C23 C24 -23.5(4) . . . . ?
C30 C22 C40 O5 5.8(6) . . . . ?
C30 C22 C40 O6 -173.4(3) . . . . ?
C30 C22 C42 O7 87.7(5) . . . . ?
C30 C22 C42 O8 -90.5(4) . . . . ?
C30 C31 C32 C33 -179.6(4) . . . . ?
C31 C32 C33 C34 -2.1(7) . . . . ?
C31 C32 C33 C38 175.9(4) . . . . ?
C32 C33 C34 C35 176.3(4) . . . . ?
C32 C33 C38 C37 -177.0(4) . . . . ?
C33 C34 C35 C36 1.5(8) . . . . ?
C34 C33 C38 C37 1.2(7) . . . . ?
C34 C35 C36 Cl2 -179.9(4) . . . . ?
C34 C35 C36 C37 -0.7(8) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C33 -0.4(8) . . . . ?
C38 C33 C34 C35 -1.8(7) . . . . ?
C39 O6 C40 O5 6.0(7) . . . . ?
C39 O6 C40 C22 -174.8(4) . . . . ?
C40 C22 C23 C24 -145.6(3) . . . . ?
C40 C22 C30 C29 144.3(3) . . . . ?
C40 C22 C30 C31 -92.1(4) . . . . ?
C40 C22 C42 O7 -150.1(4) . . . . ?
C40 C22 C42 O8 31.7(5) . . . . ?
C41 O8 C42 O7 1.1(6) . . . . ?
C41 O8 C42 C22 179.3(3) . . . . ?
C42 C22 C23 C24 94.0(4) . . . . ?
C42 C22 C30 C29 -95.5(4) . . . . ?
C42 C22 C30 C31 28.1(5) . . . . ?
C42 C22 C40 O5 -115.2(5) . . . . ?
C42 C22 C40 O6 65.6(4) . . . . ?

_database_code_depnum_ccdc_archive 'CCDC 941047'