# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2011

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Lixin Wang'

_publ_contact_author_email       wlxioc@cioc.ac.cn

_publ_contact_author_address     
;
Chengdu Institute of Organic
Chemistry,CAS
;
loop_
_publ_author_name
'Liang-Liang Wang'
'Lin Peng'
'Jian-Fei Bai'
'Li-Na Jia'
'Qing-Chuan Yang'
'Qing-Chun Huang'
'Xiaoying Xu'
'Li-xin Wang'
# Attachment 'web_deposit_cif_file_0_LiangLiangWang_1293865220.cif'

data_y2873
_database_code_depnum_ccdc_archive 'CCDC 806184'
#TrackingRef 'web_deposit_cif_file_0_LiangLiangWang_1293865220.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H23 Cl2 N O4'
_chemical_formula_weight         508.37

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                   9.3609(17)
_cell_length_b                   11.697(2)
_cell_length_c                   22.151(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2425.4(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9072
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.13

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1056
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_type   Multi-scans
_exptl_absorpt_correction_T_min  0.8759
_exptl_absorpt_correction_T_max  0.9165
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21316
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         29.13
_reflns_number_total             6433
_reflns_number_gt                5607
_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    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0369P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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       ?
_chemical_absolute_configuration ad
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         6433
_refine_ls_number_parameters     317
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0706
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.74387(4) 0.77022(3) 0.626427(17) 0.02780(9) Uani 1 1 d . . .
Cl2 Cl 0.91831(5) 0.27693(4) 0.76631(2) 0.04160(12) Uani 1 1 d . . .
O1 O 0.34472(13) 0.57742(12) 0.79086(6) 0.0445(3) Uani 1 1 d . . .
O2 O 0.44040(12) 0.31075(9) 0.63969(5) 0.0307(3) Uani 1 1 d . . .
O3 O 0.52719(13) 0.13195(9) 0.57655(5) 0.0294(3) Uani 1 1 d . . .
O4 O 0.76097(15) 0.12261(10) 0.55588(6) 0.0438(3) Uani 1 1 d . . .
N1 N 0.66938(13) 0.28112(11) 0.60157(6) 0.0221(3) Uani 1 1 d . . .
C1 C 0.63776(17) 0.69258(12) 0.57589(7) 0.0223(3) Uani 1 1 d . . .
C2 C 0.63251(17) 0.73309(15) 0.51682(7) 0.0276(3) Uani 1 1 d . . .
H2 H 0.6856 0.7990 0.5056 0.033 Uiso 1 1 calc R . .
C3 C 0.54973(19) 0.67693(16) 0.47468(8) 0.0322(4) Uani 1 1 d . . .
H3 H 0.5455 0.7038 0.4343 0.039 Uiso 1 1 calc R . .
C4 C 0.47275(19) 0.58089(15) 0.49177(8) 0.0317(4) Uani 1 1 d . . .
H4 H 0.4163 0.5413 0.4629 0.038 Uiso 1 1 calc R . .
C5 C 0.47813(18) 0.54265(14) 0.55084(8) 0.0274(4) Uani 1 1 d . . .
H5 H 0.4231 0.4777 0.5618 0.033 Uiso 1 1 calc R . .
C6 C 0.56175(16) 0.59623(13) 0.59501(7) 0.0218(3) Uani 1 1 d . . .
C7 C 0.56263(16) 0.55528(13) 0.65998(7) 0.0209(3) Uani 1 1 d . . .
H7 H 0.6207 0.6122 0.6831 0.025 Uiso 1 1 calc R . .
C8 C 0.63678(16) 0.43756(12) 0.66933(7) 0.0203(3) Uani 1 1 d . . .
C9 C 0.63467(16) 0.40205(13) 0.73812(7) 0.0226(3) Uani 1 1 d . . .
H9 H 0.6609 0.3192 0.7398 0.027 Uiso 1 1 calc R . .
C10 C 0.48403(17) 0.41245(14) 0.76570(8) 0.0287(4) Uani 1 1 d . . .
H10A H 0.4250 0.3483 0.7506 0.034 Uiso 1 1 calc R . .
H10B H 0.4919 0.4041 0.8101 0.034 Uiso 1 1 calc R . .
C11 C 0.40745(16) 0.52308(15) 0.75216(8) 0.0295(4) Uani 1 1 d . . .
C12 C 0.41117(16) 0.55938(14) 0.68736(7) 0.0261(3) Uani 1 1 d . . .
H12A H 0.3738 0.6383 0.6841 0.031 Uiso 1 1 calc R . .
H12B H 0.3475 0.5089 0.6636 0.031 Uiso 1 1 calc R . .
C13 C 0.74681(17) 0.46578(12) 0.77455(6) 0.0219(3) Uani 1 1 d . . .
C14 C 0.72478(17) 0.57719(13) 0.79546(7) 0.0252(3) Uani 1 1 d . . .
H14 H 0.6346 0.6124 0.7890 0.030 Uiso 1 1 calc R . .
C15 C 0.83008(19) 0.63773(14) 0.82526(8) 0.0297(4) Uani 1 1 d . . .
H15 H 0.8124 0.7137 0.8384 0.036 Uiso 1 1 calc R . .
C16 C 0.96108(19) 0.58744(15) 0.83591(8) 0.0316(4) Uani 1 1 d . . .
H16 H 1.0341 0.6292 0.8559 0.038 Uiso 1 1 calc R . .
C17 C 0.98567(18) 0.47716(15) 0.81754(8) 0.0304(4) Uani 1 1 d . . .
H17 H 1.0754 0.4421 0.8251 0.037 Uiso 1 1 calc R . .
C18 C 0.87905(18) 0.41730(13) 0.78800(7) 0.0259(3) Uani 1 1 d . . .
C19 C 0.56423(16) 0.33817(13) 0.63587(7) 0.0221(3) Uani 1 1 d . . .
C20 C 0.80239(16) 0.34170(13) 0.60523(7) 0.0217(3) Uani 1 1 d . . .
C21 C 0.93038(18) 0.31965(15) 0.57629(7) 0.0285(4) Uani 1 1 d . . .
H21 H 0.9405 0.2566 0.5496 0.034 Uiso 1 1 calc R . .
C22 C 1.04359(17) 0.39335(16) 0.58787(8) 0.0319(4) Uani 1 1 d . . .
H22 H 1.1336 0.3787 0.5696 0.038 Uiso 1 1 calc R . .
C23 C 1.02898(17) 0.48718(15) 0.62509(8) 0.0296(4) Uani 1 1 d . . .
H23 H 1.1078 0.5369 0.6315 0.036 Uiso 1 1 calc R . .
C24 C 0.89869(16) 0.50907(14) 0.65329(7) 0.0249(3) Uani 1 1 d . . .
H24 H 0.8876 0.5738 0.6787 0.030 Uiso 1 1 calc R . .
C25 C 0.78581(15) 0.43491(12) 0.64359(6) 0.0201(3) Uani 1 1 d . . .
C26 C 0.65872(19) 0.17143(14) 0.57573(7) 0.0259(3) Uani 1 1 d . . .
C27 C 0.5149(2) 0.01217(14) 0.55773(8) 0.0346(4) Uani 1 1 d . . .
H27A H 0.5585 -0.0383 0.5885 0.041 Uiso 1 1 calc R . .
H27B H 0.5657 0.0004 0.5190 0.041 Uiso 1 1 calc R . .
C28 C 0.3610(2) -0.01611(17) 0.55048(9) 0.0478(5) Uani 1 1 d . . .
H28A H 0.3128 -0.0096 0.5896 0.072 Uiso 1 1 calc R . .
H28B H 0.3515 -0.0945 0.5353 0.072 Uiso 1 1 calc R . .
H28C H 0.3173 0.0371 0.5217 0.072 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
Cl1 0.02897(19) 0.02615(19) 0.02827(18) -0.00463(16) -0.00207(17) -0.00825(17)
Cl2 0.0435(3) 0.0277(2) 0.0536(3) -0.0065(2) -0.0137(2) 0.0138(2)
O1 0.0301(7) 0.0649(9) 0.0386(7) -0.0129(7) 0.0059(6) 0.0103(7)
O2 0.0189(6) 0.0278(6) 0.0454(7) -0.0082(5) -0.0001(5) -0.0051(5)
O3 0.0351(7) 0.0219(6) 0.0314(6) -0.0059(5) -0.0055(5) -0.0019(5)
O4 0.0374(8) 0.0364(7) 0.0577(8) -0.0193(6) 0.0004(7) 0.0086(6)
N1 0.0200(6) 0.0210(7) 0.0254(6) -0.0022(5) -0.0019(5) 0.0014(5)
C1 0.0201(7) 0.0211(8) 0.0257(7) -0.0054(6) -0.0022(6) 0.0026(6)
C2 0.0281(8) 0.0260(9) 0.0288(8) -0.0002(7) -0.0012(7) 0.0003(7)
C3 0.0327(10) 0.0378(10) 0.0262(8) 0.0014(7) -0.0062(7) 0.0032(8)
C4 0.0314(9) 0.0325(10) 0.0313(9) -0.0071(7) -0.0121(7) 0.0017(8)
C5 0.0243(8) 0.0263(9) 0.0317(9) -0.0017(7) -0.0060(7) -0.0008(7)
C6 0.0177(7) 0.0216(8) 0.0261(8) -0.0030(6) -0.0032(6) 0.0022(6)
C7 0.0167(7) 0.0219(8) 0.0243(7) -0.0035(6) -0.0029(6) -0.0012(6)
C8 0.0159(7) 0.0199(8) 0.0250(7) -0.0021(6) -0.0011(6) -0.0021(6)
C9 0.0227(8) 0.0202(8) 0.0249(7) 0.0003(6) 0.0009(6) -0.0027(6)
C10 0.0244(8) 0.0332(9) 0.0284(8) -0.0011(7) 0.0051(7) -0.0072(7)
C11 0.0164(7) 0.0387(10) 0.0335(9) -0.0073(7) 0.0032(7) -0.0036(7)
C12 0.0167(7) 0.0275(9) 0.0343(9) -0.0042(7) 0.0001(7) 0.0034(6)
C13 0.0221(7) 0.0227(8) 0.0208(7) 0.0004(6) 0.0003(6) -0.0014(7)
C14 0.0224(8) 0.0272(9) 0.0261(8) 0.0009(6) -0.0012(6) 0.0011(6)
C15 0.0326(9) 0.0245(9) 0.0319(9) -0.0039(7) -0.0032(7) -0.0018(7)
C16 0.0298(9) 0.0320(10) 0.0331(9) -0.0017(7) -0.0106(7) -0.0065(7)
C17 0.0248(9) 0.0330(10) 0.0335(9) 0.0053(7) -0.0078(7) 0.0021(7)
C18 0.0297(9) 0.0225(8) 0.0256(8) 0.0013(6) -0.0023(7) 0.0024(7)
C19 0.0207(7) 0.0205(8) 0.0250(8) 0.0009(6) -0.0004(6) -0.0005(6)
C20 0.0191(7) 0.0248(8) 0.0211(7) 0.0036(6) -0.0013(6) 0.0028(6)
C21 0.0277(9) 0.0316(9) 0.0262(8) 0.0019(7) 0.0041(7) 0.0085(7)
C22 0.0182(8) 0.0434(11) 0.0343(9) 0.0096(8) 0.0068(7) 0.0056(7)
C23 0.0151(7) 0.0370(10) 0.0367(9) 0.0088(8) -0.0021(7) -0.0010(7)
C24 0.0182(8) 0.0280(9) 0.0286(8) 0.0030(7) -0.0040(6) 0.0007(6)
C25 0.0155(7) 0.0231(8) 0.0217(7) 0.0037(6) -0.0018(5) 0.0009(6)
C26 0.0304(9) 0.0226(8) 0.0248(8) -0.0013(6) -0.0075(7) 0.0030(7)
C27 0.0568(13) 0.0166(8) 0.0304(9) -0.0057(7) -0.0024(8) -0.0054(8)
C28 0.0621(14) 0.0413(12) 0.0400(11) -0.0124(9) 0.0037(10) -0.0214(11)

_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 1.7506(16) . ?
Cl2 C18 1.7497(17) . ?
O1 C11 1.2181(19) . ?
O2 C19 1.2057(19) . ?
O3 C26 1.315(2) . ?
O3 C27 1.466(2) . ?
O4 C26 1.198(2) . ?
N1 C26 1.409(2) . ?
N1 C19 1.4112(19) . ?
N1 C20 1.435(2) . ?
C1 C2 1.392(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.517(2) . ?
C7 C12 1.543(2) . ?
C7 C8 1.556(2) . ?
C7 H7 1.0000 . ?
C8 C25 1.507(2) . ?
C8 C19 1.537(2) . ?
C8 C9 1.580(2) . ?
C9 C13 1.519(2) . ?
C9 C10 1.542(2) . ?
C9 H9 1.0000 . ?
C10 C11 1.509(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.497(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C18 1.394(2) . ?
C13 C14 1.398(2) . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(2) . ?
C17 H17 0.9500 . ?
C20 C21 1.383(2) . ?
C20 C25 1.391(2) . ?
C21 C22 1.390(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(2) . ?
C24 H24 0.9500 . ?
C27 C28 1.487(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C26 O3 C27 113.90(14) . . ?
C26 N1 C19 126.88(14) . . ?
C26 N1 C20 122.29(13) . . ?
C19 N1 C20 109.96(12) . . ?
C2 C1 C6 122.74(14) . . ?
C2 C1 Cl1 116.39(12) . . ?
C6 C1 Cl1 120.86(12) . . ?
C3 C2 C1 119.58(16) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 119.51(16) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 120.06(16) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 122.42(16) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C5 115.67(14) . . ?
C1 C6 C7 122.62(14) . . ?
C5 C6 C7 121.63(14) . . ?
C6 C7 C12 110.99(13) . . ?
C6 C7 C8 114.10(12) . . ?
C12 C7 C8 112.65(13) . . ?
C6 C7 H7 106.1 . . ?
C12 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
C25 C8 C19 102.18(12) . . ?
C25 C8 C7 112.38(12) . . ?
C19 C8 C7 114.08(12) . . ?
C25 C8 C9 111.78(12) . . ?
C19 C8 C9 105.12(12) . . ?
C7 C8 C9 110.83(12) . . ?
C13 C9 C10 112.50(13) . . ?
C13 C9 C8 112.00(12) . . ?
C10 C9 C8 111.90(13) . . ?
C13 C9 H9 106.7 . . ?
C10 C9 H9 106.7 . . ?
C8 C9 H9 106.7 . . ?
C11 C10 C9 115.04(13) . . ?
C11 C10 H10A 108.5 . . ?
C9 C10 H10A 108.5 . . ?
C11 C10 H10B 108.5 . . ?
C9 C10 H10B 108.5 . . ?
H10A C10 H10B 107.5 . . ?
O1 C11 C12 122.54(16) . . ?
O1 C11 C10 122.44(16) . . ?
C12 C11 C10 115.00(14) . . ?
C11 C12 C7 112.92(13) . . ?
C11 C12 H12A 109.0 . . ?
C7 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C7 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C18 C13 C14 116.06(14) . . ?
C18 C13 C9 121.83(13) . . ?
C14 C13 C9 122.09(14) . . ?
C15 C14 C13 122.05(16) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 119.81(16) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C17 C16 C15 119.94(16) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.67(16) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 122.40(15) . . ?
C17 C18 Cl2 116.95(13) . . ?
C13 C18 Cl2 120.64(12) . . ?
O2 C19 N1 125.63(14) . . ?
O2 C19 C8 126.31(14) . . ?
N1 C19 C8 108.01(12) . . ?
C21 C20 C25 121.73(15) . . ?
C21 C20 N1 129.30(15) . . ?
C25 C20 N1 108.95(13) . . ?
C20 C21 C22 117.34(15) . . ?
C20 C21 H21 121.3 . . ?
C22 C21 H21 121.3 . . ?
C23 C22 C21 121.87(15) . . ?
C23 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C22 C23 C24 120.05(16) . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 118.90(15) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C20 120.06(14) . . ?
C24 C25 C8 129.42(14) . . ?
C20 C25 C8 110.51(13) . . ?
O4 C26 O3 125.85(15) . . ?
O4 C26 N1 121.78(16) . . ?
O3 C26 N1 112.37(14) . . ?
O3 C27 C28 108.64(15) . . ?
O3 C27 H27A 110.0 . . ?
C28 C27 H27A 110.0 . . ?
O3 C27 H27B 110.0 . . ?
C28 C27 H27B 110.0 . . ?
H27A C27 H27B 108.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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 -0.1(2) . . . . ?
Cl1 C1 C2 C3 -179.27(13) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 0.6(3) . . . . ?
C3 C4 C5 C6 -1.3(3) . . . . ?
C2 C1 C6 C5 -0.5(2) . . . . ?
Cl1 C1 C6 C5 178.64(12) . . . . ?
C2 C1 C6 C7 -177.30(15) . . . . ?
Cl1 C1 C6 C7 1.8(2) . . . . ?
C4 C5 C6 C1 1.2(2) . . . . ?
C4 C5 C6 C7 178.05(15) . . . . ?
C1 C6 C7 C12 117.93(16) . . . . ?
C5 C6 C7 C12 -58.71(19) . . . . ?
C1 C6 C7 C8 -113.50(16) . . . . ?
C5 C6 C7 C8 69.85(19) . . . . ?
C6 C7 C8 C25 53.44(16) . . . . ?
C12 C7 C8 C25 -178.83(12) . . . . ?
C6 C7 C8 C19 -62.28(17) . . . . ?
C12 C7 C8 C19 65.45(17) . . . . ?
C6 C7 C8 C9 179.32(12) . . . . ?
C12 C7 C8 C9 -52.96(16) . . . . ?
C25 C8 C9 C13 48.77(17) . . . . ?
C19 C8 C9 C13 158.85(12) . . . . ?
C7 C8 C9 C13 -77.43(15) . . . . ?
C25 C8 C9 C10 176.17(12) . . . . ?
C19 C8 C9 C10 -73.74(15) . . . . ?
C7 C8 C9 C10 49.97(16) . . . . ?
C13 C9 C10 C11 79.75(17) . . . . ?
C8 C9 C10 C11 -47.39(18) . . . . ?
C9 C10 C11 O1 -134.30(17) . . . . ?
C9 C10 C11 C12 47.22(19) . . . . ?
O1 C11 C12 C7 132.69(16) . . . . ?
C10 C11 C12 C7 -48.83(19) . . . . ?
C6 C7 C12 C11 -178.23(13) . . . . ?
C8 C7 C12 C11 52.43(18) . . . . ?
C10 C9 C13 C18 135.30(15) . . . . ?
C8 C9 C13 C18 -97.62(17) . . . . ?
C10 C9 C13 C14 -46.07(19) . . . . ?
C8 C9 C13 C14 81.01(17) . . . . ?
C18 C13 C14 C15 2.9(2) . . . . ?
C9 C13 C14 C15 -175.81(15) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C17 -0.8(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 1.6(3) . . . . ?
C16 C17 C18 Cl2 -179.72(13) . . . . ?
C14 C13 C18 C17 -3.2(2) . . . . ?
C9 C13 C18 C17 175.49(15) . . . . ?
C14 C13 C18 Cl2 178.17(11) . . . . ?
C9 C13 C18 Cl2 -3.1(2) . . . . ?
C26 N1 C19 O2 -13.7(2) . . . . ?
C20 N1 C19 O2 176.83(15) . . . . ?
C26 N1 C19 C8 163.88(13) . . . . ?
C20 N1 C19 C8 -5.55(17) . . . . ?
C25 C8 C19 O2 -176.17(15) . . . . ?
C7 C8 C19 O2 -54.6(2) . . . . ?
C9 C8 C19 O2 66.98(19) . . . . ?
C25 C8 C19 N1 6.23(15) . . . . ?
C7 C8 C19 N1 127.77(13) . . . . ?
C9 C8 C19 N1 -110.61(14) . . . . ?
C26 N1 C20 C21 13.8(2) . . . . ?
C19 N1 C20 C21 -176.21(15) . . . . ?
C26 N1 C20 C25 -167.60(13) . . . . ?
C19 N1 C20 C25 2.41(17) . . . . ?
C25 C20 C21 C22 1.2(2) . . . . ?
N1 C20 C21 C22 179.63(15) . . . . ?
C20 C21 C22 C23 -2.1(2) . . . . ?
C21 C22 C23 C24 1.3(3) . . . . ?
C22 C23 C24 C25 0.5(2) . . . . ?
C23 C24 C25 C20 -1.4(2) . . . . ?
C23 C24 C25 C8 178.55(14) . . . . ?
C21 C20 C25 C24 0.5(2) . . . . ?
N1 C20 C25 C24 -178.21(13) . . . . ?
C21 C20 C25 C8 -179.39(14) . . . . ?
N1 C20 C25 C8 1.86(16) . . . . ?
C19 C8 C25 C24 175.17(15) . . . . ?
C7 C8 C25 C24 52.5(2) . . . . ?
C9 C8 C25 C24 -72.9(2) . . . . ?
C19 C8 C25 C20 -4.91(15) . . . . ?
C7 C8 C25 C20 -127.61(13) . . . . ?
C9 C8 C25 C20 107.03(14) . . . . ?
C27 O3 C26 O4 7.8(2) . . . . ?
C27 O3 C26 N1 -172.06(12) . . . . ?
C19 N1 C26 O4 -167.59(16) . . . . ?
C20 N1 C26 O4 0.6(2) . . . . ?
C19 N1 C26 O3 12.3(2) . . . . ?
C20 N1 C26 O3 -179.50(13) . . . . ?
C26 O3 C27 C28 -170.45(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        29.13
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.040