# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2
_database_code_depnum_ccdc_archive 'CCDC 1057519'
_audit_update_record             
;
2015-04-02 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration ' unk '
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H24 Cl N O5'
_chemical_formula_weight         501.94

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

_cell_length_a                   6.6033(11)
_cell_length_b                   13.917(2)
_cell_length_c                   27.990(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2572.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1048
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9458
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX II area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16116
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.66
_reflns_number_total             5979
_reflns_number_gt                3769
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART APEX II'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+0.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.10(13)
_refine_ls_number_reflns         5979
_refine_ls_number_parameters     329
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1251
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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 -0.3650(3) 0.57437(15) 0.34883(5) 0.2074(10) Uani 1 1 d . . .
O1 O 0.7305(3) 0.71680(12) 0.12681(7) 0.0631(5) Uani 1 1 d . . .
H1 H 0.7982 0.6748 0.1397 0.095 Uiso 1 1 calc R . .
O2 O -0.1638(3) 0.43641(13) 0.09484(6) 0.0607(5) Uani 1 1 d . . .
O3 O -0.0525(3) 0.57373(12) 0.17721(6) 0.0593(5) Uani 1 1 d . . .
O5 O 0.4878(5) 0.3202(2) 0.20605(10) 0.1463(13) Uani 1 1 d . . .
N1 N 0.1585(3) 0.44851(14) 0.17017(6) 0.0499(5) Uani 1 1 d . . .
H1A H 0.2186 0.4010 0.1838 0.060 Uiso 1 1 calc R . .
C1 C 0.2337(4) 0.70755(16) 0.06778(8) 0.0448(5) Uani 1 1 d . . .
C2 C 0.1113(4) 0.76826(17) 0.03969(8) 0.0544(6) Uani 1 1 d . . .
H2 H -0.0155 0.7474 0.0297 0.065 Uiso 1 1 calc R . .
C3 C 0.1777(5) 0.85734(18) 0.02714(9) 0.0656(8) Uani 1 1 d . . .
H3 H 0.0966 0.8967 0.0083 0.079 Uiso 1 1 calc R . .
C4 C 0.3666(5) 0.88975(18) 0.04234(9) 0.0668(8) Uani 1 1 d . . .
H4 H 0.4104 0.9507 0.0335 0.080 Uiso 1 1 calc R . .
C5 C 0.4875(5) 0.83361(16) 0.06993(9) 0.0568(7) Uani 1 1 d . . .
H5 H 0.6122 0.8570 0.0801 0.068 Uiso 1 1 calc R . .
C6 C 0.4263(4) 0.74005(16) 0.08338(8) 0.0468(6) Uani 1 1 d . . .
C7 C 0.5500(4) 0.67883(16) 0.11197(8) 0.0470(6) Uani 1 1 d . . .
C8 C 0.4885(4) 0.58832(15) 0.12450(8) 0.0464(6) Uani 1 1 d . . .
H8 H 0.5702 0.5490 0.1432 0.056 Uiso 1 1 calc R . .
C9 C 0.3004(4) 0.55679(15) 0.10853(7) 0.0426(5) Uani 1 1 d . . .
C10 C 0.1801(4) 0.61340(15) 0.08134(7) 0.0451(6) Uani 1 1 d . . .
O4 O -0.0086(2) 0.57149(11) 0.07079(5) 0.0507(4) Uani 1 1 d . . .
C12 C -0.0175(4) 0.48662(17) 0.09540(8) 0.0488(6) Uani 1 1 d . . .
C13 C 0.1872(4) 0.46546(16) 0.11902(8) 0.0451(6) Uani 1 1 d . . .
C14 C 0.0397(4) 0.50636(17) 0.19590(8) 0.0494(6) Uani 1 1 d . . .
C15 C 0.0141(5) 0.48602(17) 0.24813(9) 0.0554(6) Uani 1 1 d . . .
C16 C 0.1378(7) 0.4270(3) 0.27333(10) 0.1043(14) Uani 1 1 d . . .
H16 H 0.2468 0.3971 0.2584 0.125 Uiso 1 1 calc R . .
C17 C 0.1001(8) 0.4113(3) 0.32213(12) 0.1275(18) Uani 1 1 d . . .
H17 H 0.1849 0.3707 0.3393 0.153 Uiso 1 1 calc R . .
C18 C -0.0566(7) 0.4541(3) 0.34444(11) 0.0983(12) Uani 1 1 d . . .
H18 H -0.0836 0.4418 0.3765 0.118 Uiso 1 1 calc R . .
C19 C -0.1725(6) 0.5147(2) 0.31940(11) 0.0888(10) Uani 1 1 d . . .
C20 C -0.1411(5) 0.5316(2) 0.27134(10) 0.0750(9) Uani 1 1 d . . .
H20 H -0.2250 0.5737 0.2548 0.090 Uiso 1 1 calc R . .
C21 C 0.2779(4) 0.37349(16) 0.09611(8) 0.0524(6) Uani 1 1 d . . .
H21A H 0.4148 0.3648 0.1079 0.063 Uiso 1 1 calc R . .
H21B H 0.1987 0.3185 0.1063 0.063 Uiso 1 1 calc R . .
C22 C 0.2829(4) 0.37576(15) 0.04189(8) 0.0495(6) Uani 1 1 d . . .
C23 C 0.1207(5) 0.34095(18) 0.01526(11) 0.0666(8) Uani 1 1 d . . .
H23 H 0.0080 0.3159 0.0308 0.080 Uiso 1 1 calc R . .
C24 C 0.1254(6) 0.3433(2) -0.03409(12) 0.0851(10) Uani 1 1 d . . .
H24 H 0.0160 0.3204 -0.0516 0.102 Uiso 1 1 calc R . .
C25 C 0.2900(6) 0.3791(2) -0.05683(10) 0.0832(10) Uani 1 1 d . . .
H25 H 0.2920 0.3816 -0.0900 0.100 Uiso 1 1 calc R . .
C26 C 0.4524(6) 0.4116(2) -0.03160(10) 0.0773(9) Uani 1 1 d . . .
H26 H 0.5662 0.4343 -0.0476 0.093 Uiso 1 1 calc R . .
C27 C 0.4485(4) 0.41073(18) 0.01783(9) 0.0601(7) Uani 1 1 d . . .
H27 H 0.5589 0.4340 0.0349 0.072 Uiso 1 1 calc R . .
C28 C 0.6226(6) 0.2722(3) 0.22030(12) 0.0870(10) Uani 1 1 d . . .
C29 C 0.6256(9) 0.2358(4) 0.26939(15) 0.156(2) Uani 1 1 d . . .
H29A H 0.5612 0.2815 0.2902 0.235 Uiso 1 1 calc R . .
H29B H 0.7632 0.2264 0.2794 0.235 Uiso 1 1 calc R . .
H29C H 0.5542 0.1758 0.2708 0.235 Uiso 1 1 calc R . .
C30 C 0.7917(7) 0.2451(3) 0.18855(15) 0.1148(13) Uani 1 1 d . . .
H30A H 0.7889 0.1770 0.1831 0.172 Uiso 1 1 calc R . .
H30B H 0.9178 0.2625 0.2033 0.172 Uiso 1 1 calc R . .
H30C H 0.7784 0.2782 0.1586 0.172 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 C19 1.727(4) . ?
O1 C7 1.368(3) . ?
O1 H1 0.8200 . ?
O2 C12 1.192(3) . ?
O3 C14 1.234(3) . ?
O5 C28 1.181(4) . ?
N1 C14 1.335(3) . ?
N1 C13 1.463(3) . ?
N1 H1A 0.8600 . ?
C1 C2 1.409(3) . ?
C1 C10 1.409(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.361(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.358(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.414(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.426(3) . ?
C7 C8 1.369(3) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.353(3) . ?
C9 C13 1.503(3) . ?
C10 O4 1.407(3) . ?
O4 C12 1.369(3) . ?
C12 C13 1.534(3) . ?
C13 C21 1.552(3) . ?
C14 C15 1.499(3) . ?
C15 C16 1.356(4) . ?
C15 C20 1.369(4) . ?
C16 C17 1.406(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.348(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.338(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.381(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.518(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.373(4) . ?
C22 C23 1.392(4) . ?
C23 C24 1.382(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.355(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.384(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.465(5) . ?
C28 C30 1.477(5) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 O1 H1 109.5 . . ?
C14 N1 C13 120.44(19) . . ?
C14 N1 H1A 119.8 . . ?
C13 N1 H1A 119.8 . . ?
C2 C1 C10 124.3(2) . . ?
C2 C1 C6 119.6(2) . . ?
C10 C1 C6 116.0(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.8(3) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 117.9(2) . . ?
C5 C6 C7 122.4(2) . . ?
C1 C6 C7 119.7(2) . . ?
O1 C7 C8 122.4(2) . . ?
O1 C7 C6 116.0(2) . . ?
C8 C7 C6 121.5(2) . . ?
C7 C8 C9 118.2(2) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 121.4(2) . . ?
C10 C9 C13 108.1(2) . . ?
C8 C9 C13 130.4(2) . . ?
C9 C10 O4 113.36(19) . . ?
C9 C10 C1 123.0(2) . . ?
O4 C10 C1 123.5(2) . . ?
C12 O4 C10 106.89(18) . . ?
O2 C12 O4 122.3(2) . . ?
O2 C12 C13 127.4(2) . . ?
O4 C12 C13 110.2(2) . . ?
N1 C13 C9 113.07(18) . . ?
N1 C13 C12 109.79(19) . . ?
C9 C13 C12 101.04(18) . . ?
N1 C13 C21 108.75(17) . . ?
C9 C13 C21 115.14(19) . . ?
C12 C13 C21 108.68(19) . . ?
O3 C14 N1 121.3(2) . . ?
O3 C14 C15 120.1(2) . . ?
N1 C14 C15 118.6(2) . . ?
C16 C15 C20 119.0(2) . . ?
C16 C15 C14 123.6(3) . . ?
C20 C15 C14 117.4(2) . . ?
C15 C16 C17 119.5(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 121.2(3) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C20 122.1(3) . . ?
C18 C19 Cl1 118.3(3) . . ?
C20 C19 Cl1 119.6(3) . . ?
C15 C20 C19 119.7(3) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C13 113.86(18) . . ?
C22 C21 H21A 108.8 . . ?
C13 C21 H21A 108.8 . . ?
C22 C21 H21B 108.8 . . ?
C13 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 C21 121.0(2) . . ?
C23 C22 C21 120.7(2) . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C22 C27 C26 120.5(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
O5 C28 C29 121.5(4) . . ?
O5 C28 C30 120.7(3) . . ?
C29 C28 C30 117.8(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C10 C1 C2 C3 -178.1(2) . . . . ?
C6 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 -0.6(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C4 C5 C6 C1 -1.0(3) . . . . ?
C4 C5 C6 C7 179.5(2) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C10 C1 C6 C5 179.0(2) . . . . ?
C2 C1 C6 C7 179.8(2) . . . . ?
C10 C1 C6 C7 -1.4(3) . . . . ?
C5 C6 C7 O1 1.6(3) . . . . ?
C1 C6 C7 O1 -177.92(19) . . . . ?
C5 C6 C7 C8 -179.8(2) . . . . ?
C1 C6 C7 C8 0.7(3) . . . . ?
O1 C7 C8 C9 178.6(2) . . . . ?
C6 C7 C8 C9 0.1(3) . . . . ?
C7 C8 C9 C10 0.0(3) . . . . ?
C7 C8 C9 C13 -175.3(2) . . . . ?
C8 C9 C10 O4 -176.72(19) . . . . ?
C13 C9 C10 O4 -0.5(2) . . . . ?
C8 C9 C10 C1 -0.8(3) . . . . ?
C13 C9 C10 C1 175.4(2) . . . . ?
C2 C1 C10 C9 -179.7(2) . . . . ?
C6 C1 C10 C9 1.5(3) . . . . ?
C2 C1 C10 O4 -4.2(3) . . . . ?
C6 C1 C10 O4 177.02(19) . . . . ?
C9 C10 O4 C12 4.8(2) . . . . ?
C1 C10 O4 C12 -171.1(2) . . . . ?
C10 O4 C12 O2 177.2(2) . . . . ?
C10 O4 C12 C13 -7.0(2) . . . . ?
C14 N1 C13 C9 66.9(3) . . . . ?
C14 N1 C13 C12 -45.1(3) . . . . ?
C14 N1 C13 C21 -163.9(2) . . . . ?
C10 C9 C13 N1 -120.7(2) . . . . ?
C8 C9 C13 N1 55.0(3) . . . . ?
C10 C9 C13 C12 -3.4(2) . . . . ?
C8 C9 C13 C12 172.3(2) . . . . ?
C10 C9 C13 C21 113.4(2) . . . . ?
C8 C9 C13 C21 -70.8(3) . . . . ?
O2 C12 C13 N1 -58.4(3) . . . . ?
O4 C12 C13 N1 126.11(19) . . . . ?
O2 C12 C13 C9 -178.0(2) . . . . ?
O4 C12 C13 C9 6.5(2) . . . . ?
O2 C12 C13 C21 60.5(3) . . . . ?
O4 C12 C13 C21 -115.1(2) . . . . ?
C13 N1 C14 O3 1.8(3) . . . . ?
C13 N1 C14 C15 179.8(2) . . . . ?
O3 C14 C15 C16 -166.3(3) . . . . ?
N1 C14 C15 C16 15.8(4) . . . . ?
O3 C14 C15 C20 12.4(4) . . . . ?
N1 C14 C15 C20 -165.6(3) . . . . ?
C20 C15 C16 C17 2.2(6) . . . . ?
C14 C15 C16 C17 -179.2(4) . . . . ?
C15 C16 C17 C18 -0.2(7) . . . . ?
C16 C17 C18 C19 -2.2(7) . . . . ?
C17 C18 C19 C20 2.6(6) . . . . ?
C17 C18 C19 Cl1 -176.6(3) . . . . ?
C16 C15 C20 C19 -1.8(5) . . . . ?
C14 C15 C20 C19 179.4(3) . . . . ?
C18 C19 C20 C15 -0.6(6) . . . . ?
Cl1 C19 C20 C15 178.6(3) . . . . ?
N1 C13 C21 C22 170.5(2) . . . . ?
C9 C13 C21 C22 -61.4(3) . . . . ?
C12 C13 C21 C22 51.0(3) . . . . ?
C13 C21 C22 C27 90.7(3) . . . . ?
C13 C21 C22 C23 -90.4(3) . . . . ?
C27 C22 C23 C24 -1.2(4) . . . . ?
C21 C22 C23 C24 179.8(3) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 1.0(5) . . . . ?
C24 C25 C26 C27 -1.8(5) . . . . ?
C23 C22 C27 C26 0.3(4) . . . . ?
C21 C22 C27 C26 179.3(2) . . . . ?
C25 C26 C27 C22 1.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.66
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.035
