# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1402520'
_audit_update_record             
;
2015-05-23 deposited with the CCDC.
2015-07-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34.50 Cl N2 O4.75'
_chemical_formula_weight         570.58

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           Monoclinic
_symmetry_space_group_name_H-M   C2

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

_cell_length_a                   33.698(7)
_cell_length_b                   8.9588(18)
_cell_length_c                   10.793(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.81(3)
_cell_angle_gamma                90.00
_cell_volume                     3102.4(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    4438
_cell_measurement_theta_min      1.9818
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1206
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9679
_exptl_absorpt_correction_T_max  0.9806
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12735
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5172
_reflns_number_gt                3837
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1573P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.039(3)
_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   -2.26(14)
_refine_ls_number_reflns         5172
_refine_ls_number_parameters     402
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0752
_refine_ls_wR_factor_ref         0.2270
_refine_ls_wR_factor_gt          0.2138
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.003
_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 0.03175(5) 0.5415(2) 0.79469(14) 0.0752(6) Uani 1 1 d . . .
O1 O 0.10966(10) 0.8287(4) 1.0045(3) 0.0469(9) Uani 1 1 d . . .
O2 O 0.06867(10) 1.1598(4) 0.1507(3) 0.0461(9) Uani 1 1 d . . .
N1 N 0.04959(12) 1.0759(5) 0.8079(4) 0.0387(10) Uani 1 1 d . . .
N2 N -0.01304(11) 0.9840(5) 0.7512(4) 0.0430(10) Uani 1 1 d . . .
C1 C 0.1189(2) 0.6927(8) 1.0819(7) 0.0679(19) Uani 1 1 d . . .
H1A H 0.1087 0.6062 1.0257 0.102 Uiso 1 1 calc R . .
H1B H 0.1053 0.6965 1.1500 0.102 Uiso 1 1 calc R . .
H1C H 0.1491 0.6839 1.1222 0.102 Uiso 1 1 calc R . .
C2 C 0.12745(14) 0.8438(6) 0.9085(5) 0.0375(11) Uani 1 1 d . . .
C3 C 0.15137(15) 0.7348(6) 0.8750(5) 0.0425(12) Uani 1 1 d . . .
H3 H 0.1559 0.6415 0.9189 0.051 Uiso 1 1 calc R . .
C4 C 0.16889(14) 0.7651(6) 0.7742(5) 0.0392(12) Uani 1 1 d . . .
H4 H 0.1849 0.6897 0.7498 0.047 Uiso 1 1 calc R . .
C5 C 0.16357(13) 0.9009(5) 0.7100(4) 0.0336(10) Uani 1 1 d . . .
C6 C 0.13814(12) 1.0064(5) 0.7437(4) 0.0340(10) Uani 1 1 d . . .
H6 H 0.1329 1.0987 0.6982 0.041 Uiso 1 1 calc R . .
C7 C 0.12026(13) 0.9804(5) 0.8423(4) 0.0345(10) Uani 1 1 d . . .
C8 C 0.09376(13) 1.0958(6) 0.8789(5) 0.0400(12) Uani 1 1 d . . .
H8A H 0.0978 1.0897 0.9735 0.048 Uiso 1 1 calc R . .
H8B H 0.1027 1.1963 0.8601 0.048 Uiso 1 1 calc R . .
C9 C 0.02713(16) 1.1437(8) 0.6955(6) 0.0625(18) Uani 1 1 d . . .
H9 H 0.0376 1.2174 0.6503 0.075 Uiso 1 1 calc R . .
C10 C -0.01099(16) 1.0920(8) 0.6592(6) 0.0619(17) Uani 1 1 d . . .
H10 H -0.0330 1.1219 0.5849 0.074 Uiso 1 1 calc R . .
C11 C 0.02385(13) 0.9767(6) 0.8391(5) 0.0395(11) Uani 1 1 d . . .
H11 H 0.0312 0.9123 0.9125 0.047 Uiso 1 1 calc R . .
C12 C -0.04939(14) 0.8953(6) 0.7509(6) 0.0466(13) Uani 1 1 d . . .
H12A H -0.0476 0.8694 0.8416 0.056 Uiso 1 1 calc R . .
H12B H -0.0493 0.8011 0.7030 0.056 Uiso 1 1 calc R . .
C13 C 0.18383(13) 0.9336(5) 0.6091(5) 0.0354(10) Uani 1 1 d . . .
C14 C 0.22533(13) 0.9156(5) 0.6312(4) 0.0328(10) Uani 1 1 d . . .
C15 C 0.25297(13) 0.8765(5) 0.7669(4) 0.0328(10) Uani 1 1 d . . .
C16 C 0.25388(13) 0.9694(5) 0.8717(4) 0.0361(10) Uani 1 1 d . . .
H16 H 0.2381 1.0591 0.8578 0.043 Uiso 1 1 calc R . .
C17 C 0.27794(14) 0.9297(6) 0.9959(5) 0.0415(12) Uani 1 1 d . . .
H17 H 0.2780 0.9919 1.0672 0.050 Uiso 1 1 calc R . .
C18 C 0.30156(14) 0.8028(6) 1.0181(5) 0.0430(12) Uani 1 1 d . . .
H18 H 0.3183 0.7785 1.1038 0.052 Uiso 1 1 calc R . .
C19 C 0.30109(15) 0.7096(6) 0.9150(5) 0.0460(13) Uani 1 1 d . . .
H19 H 0.3171 0.6205 0.9298 0.055 Uiso 1 1 calc R . .
C20 C 0.27663(14) 0.7482(6) 0.7887(5) 0.0390(11) Uani 1 1 d . . .
H20 H 0.2764 0.6853 0.7176 0.047 Uiso 1 1 calc R . .
C21 C 0.24714(13) 0.9228(5) 0.5319(4) 0.0340(10) Uani 1 1 d . . .
C22 C 0.28699(13) 0.9886(5) 0.5627(5) 0.0366(11) Uani 1 1 d . . .
H22 H 0.2987 1.0329 0.6458 0.044 Uiso 1 1 calc R . .
C23 C 0.30953(15) 0.9901(6) 0.4745(5) 0.0429(12) Uani 1 1 d . . .
H23 H 0.3361 1.0365 0.4970 0.051 Uiso 1 1 calc R . .
C24 C 0.29317(15) 0.9237(6) 0.3534(5) 0.0431(12) Uani 1 1 d . . .
H24 H 0.3091 0.9204 0.2944 0.052 Uiso 1 1 calc R . .
C25 C 0.25327(16) 0.8619(6) 0.3186(5) 0.0428(12) Uani 1 1 d . . .
H25 H 0.2416 0.8194 0.2347 0.051 Uiso 1 1 calc R . .
C26 C 0.23041(14) 0.8626(5) 0.4079(5) 0.0369(11) Uani 1 1 d . . .
H26 H 0.2031 0.8214 0.3833 0.044 Uiso 1 1 calc R . .
C27 C 0.15563(13) 0.9950(6) 0.4851(4) 0.0358(11) Uani 1 1 d . . .
C28 C 0.16370(14) 1.1253(6) 0.4309(5) 0.0383(11) Uani 1 1 d . . .
H28 H 0.1891 1.1765 0.4707 0.046 Uiso 1 1 calc R . .
C29 C 0.13563(15) 1.1844(6) 0.3194(5) 0.0405(12) Uani 1 1 d . . .
H29 H 0.1419 1.2752 0.2841 0.049 Uiso 1 1 calc R . .
C30 C 0.09826(14) 1.1111(6) 0.2590(5) 0.0390(11) Uani 1 1 d . . .
C31 C 0.08932(13) 0.9768(6) 0.3109(5) 0.0388(11) Uani 1 1 d . . .
C32 C 0.11798(13) 0.9206(6) 0.4247(5) 0.0365(11) Uani 1 1 d . . .
H32 H 0.1118 0.8306 0.4616 0.044 Uiso 1 1 calc R . .
C33 C 0.0712(2) 1.3118(8) 0.1150(6) 0.0626(16) Uani 1 1 d . . .
H33A H 0.0732 1.3761 0.1901 0.094 Uiso 1 1 calc R . .
H33B H 0.0461 1.3380 0.0438 0.094 Uiso 1 1 calc R . .
H33C H 0.0958 1.3257 0.0863 0.094 Uiso 1 1 calc R . .
O3 O 0.06650(8) 0.5182(4) 0.4237(3) 0.0357(8) Uani 1 1 d DU . .
H3A H 0.0771(12) 0.458(5) 0.485(3) 0.043 Uiso 1 1 d D . .
H3B H 0.0789(11) 0.543(5) 0.371(3) 0.043 Uiso 1 1 d D . .
O4 O 0.0989(2) 0.4357(10) 0.6873(9) 0.058(2) Uani 0.50 1 d PU A 1
O4' O 0.1007(7) 0.363(3) 0.646(2) 0.078(6) Uani 0.25 1 d PU B 2
O5 O 0.0422(3) 0.7727(8) 0.5844(8) 0.061(2) Uani 0.50 1 d PU . .
O6 O 0.0000 0.7055(12) 1.0000 0.039(3) Uani 0.50 2 d SPU C 1
O6' O 0.0043(6) 0.6462(19) 0.9650(18) 0.051(5) Uani 0.25 1 d PU . 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 C2 1.353(6) . ?
O1 C1 1.457(7) . ?
O2 C30 1.356(6) . ?
O2 C33 1.424(8) . ?
N1 C11 1.354(6) . ?
N1 C9 1.361(7) . ?
N1 C8 1.462(6) . ?
N2 C11 1.315(6) . ?
N2 C10 1.403(7) . ?
N2 C12 1.459(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.382(7) . ?
C2 C7 1.400(7) . ?
C3 C4 1.414(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(6) . ?
C5 C13 1.481(7) . ?
C6 C7 1.394(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.496(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.308(8) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C31 1.496(7) 2_556 ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.354(6) . ?
C13 C27 1.489(6) . ?
C14 C21 1.474(6) . ?
C14 C15 1.518(6) . ?
C15 C20 1.377(7) . ?
C15 C16 1.397(7) . ?
C16 C17 1.384(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.404(7) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.392(7) . ?
C21 C22 1.410(6) . ?
C22 C23 1.387(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.395(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.370(7) . ?
C27 C32 1.405(6) . ?
C28 C29 1.388(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(7) . ?
C31 C32 1.403(6) . ?
C31 C12 1.496(7) 2_556 ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O3 H3A 0.846(10) . ?
O3 H3B 0.826(10) . ?
O6' O6' 0.89(3) 2_557 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C1 117.1(4) . . ?
C30 O2 C33 116.9(4) . . ?
C11 N1 C9 106.9(4) . . ?
C11 N1 C8 125.2(4) . . ?
C9 N1 C8 127.7(4) . . ?
C11 N2 C10 107.7(4) . . ?
C11 N2 C12 125.6(4) . . ?
C10 N2 C12 126.6(4) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C3 124.0(4) . . ?
O1 C2 C7 115.5(4) . . ?
C3 C2 C7 120.5(4) . . ?
C2 C3 C4 118.7(5) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 122.2(4) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 117.4(4) . . ?
C4 C5 C13 121.6(4) . . ?
C6 C5 C13 121.0(4) . . ?
C7 C6 C5 121.9(4) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C2 119.2(4) . . ?
C6 C7 C8 121.2(4) . . ?
C2 C7 C8 119.6(4) . . ?
N1 C8 C7 111.8(4) . . ?
N1 C8 H8A 109.3 . . ?
C7 C8 H8A 109.3 . . ?
N1 C8 H8B 109.3 . . ?
C7 C8 H8B 109.3 . . ?
H8A C8 H8B 107.9 . . ?
C10 C9 N1 109.7(5) . . ?
C10 C9 H9 125.2 . . ?
N1 C9 H9 125.2 . . ?
C9 C10 N2 106.8(5) . . ?
C9 C10 H10 126.6 . . ?
N2 C10 H10 126.6 . . ?
N2 C11 N1 108.9(4) . . ?
N2 C11 H11 125.5 . . ?
N1 C11 H11 125.5 . . ?
N2 C12 C31 112.1(4) . 2_556 ?
N2 C12 H12A 109.2 . . ?
C31 C12 H12A 109.2 2_556 . ?
N2 C12 H12B 109.2 . . ?
C31 C12 H12B 109.2 2_556 . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C5 122.0(4) . . ?
C14 C13 C27 122.9(4) . . ?
C5 C13 C27 115.0(4) . . ?
C13 C14 C21 125.8(4) . . ?
C13 C14 C15 119.6(4) . . ?
C21 C14 C15 114.6(3) . . ?
C20 C15 C16 119.4(4) . . ?
C20 C15 C14 120.6(4) . . ?
C16 C15 C14 119.9(4) . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C18 C17 C16 121.4(5) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 119.8(5) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C20 119.3(5) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 120.5(5) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C26 C21 C22 117.7(4) . . ?
C26 C21 C14 122.4(4) . . ?
C22 C21 C14 119.8(4) . . ?
C23 C22 C21 121.6(4) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.9(4) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 119.7(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C21 C26 C25 121.0(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C32 118.4(4) . . ?
C28 C27 C13 122.9(4) . . ?
C32 C27 C13 118.7(4) . . ?
C27 C28 C29 121.6(5) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C28 C29 C30 120.3(5) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
O2 C30 C29 125.0(5) . . ?
O2 C30 C31 115.5(4) . . ?
C29 C30 C31 119.5(5) . . ?
C30 C31 C32 119.0(4) . . ?
C30 C31 C12 121.0(4) . 2_556 ?
C32 C31 C12 120.0(5) . 2_556 ?
C31 C32 C27 121.2(5) . . ?
C31 C32 H32 119.4 . . ?
C27 C32 H32 119.4 . . ?
O2 C33 H33A 109.5 . . ?
O2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
O2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H3A O3 H3B 122(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O1 C2 C3 4.3(7) . . . . ?
C1 O1 C2 C7 -175.6(5) . . . . ?
O1 C2 C3 C4 -178.9(4) . . . . ?
C7 C2 C3 C4 1.0(7) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C3 C4 C5 C6 -3.2(7) . . . . ?
C3 C4 C5 C13 176.9(4) . . . . ?
C4 C5 C6 C7 3.0(6) . . . . ?
C13 C5 C6 C7 -177.1(4) . . . . ?
C5 C6 C7 C2 -0.9(7) . . . . ?
C5 C6 C7 C8 178.8(4) . . . . ?
O1 C2 C7 C6 178.7(4) . . . . ?
C3 C2 C7 C6 -1.2(7) . . . . ?
O1 C2 C7 C8 -1.0(6) . . . . ?
C3 C2 C7 C8 179.1(4) . . . . ?
C11 N1 C8 C7 80.6(6) . . . . ?
C9 N1 C8 C7 -94.7(6) . . . . ?
C6 C7 C8 N1 92.6(5) . . . . ?
C2 C7 C8 N1 -87.7(5) . . . . ?
C11 N1 C9 C10 1.2(7) . . . . ?
C8 N1 C9 C10 177.2(5) . . . . ?
N1 C9 C10 N2 -1.1(8) . . . . ?
C11 N2 C10 C9 0.5(7) . . . . ?
C12 N2 C10 C9 -179.7(6) . . . . ?
C10 N2 C11 N1 0.2(6) . . . . ?
C12 N2 C11 N1 -179.5(5) . . . . ?
C9 N1 C11 N2 -0.8(6) . . . . ?
C8 N1 C11 N2 -177.0(4) . . . . ?
C11 N2 C12 C31 149.7(5) . . . 2_556 ?
C10 N2 C12 C31 -30.1(7) . . . 2_556 ?
C4 C5 C13 C14 -52.5(7) . . . . ?
C6 C5 C13 C14 127.7(5) . . . . ?
C4 C5 C13 C27 130.6(5) . . . . ?
C6 C5 C13 C27 -49.3(6) . . . . ?
C5 C13 C14 C21 170.0(4) . . . . ?
C27 C13 C14 C21 -13.3(7) . . . . ?
C5 C13 C14 C15 -6.6(7) . . . . ?
C27 C13 C14 C15 170.1(4) . . . . ?
C13 C14 C15 C20 121.5(5) . . . . ?
C21 C14 C15 C20 -55.5(6) . . . . ?
C13 C14 C15 C16 -57.1(6) . . . . ?
C21 C14 C15 C16 125.9(4) . . . . ?
C20 C15 C16 C17 -1.1(7) . . . . ?
C14 C15 C16 C17 177.5(4) . . . . ?
C15 C16 C17 C18 1.3(7) . . . . ?
C16 C17 C18 C19 -1.2(7) . . . . ?
C17 C18 C19 C20 0.8(8) . . . . ?
C16 C15 C20 C19 0.8(7) . . . . ?
C14 C15 C20 C19 -177.8(4) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C13 C14 C21 C26 -39.4(7) . . . . ?
C15 C14 C21 C26 137.3(5) . . . . ?
C13 C14 C21 C22 142.5(5) . . . . ?
C15 C14 C21 C22 -40.7(6) . . . . ?
C26 C21 C22 C23 -1.8(7) . . . . ?
C14 C21 C22 C23 176.3(4) . . . . ?
C21 C22 C23 C24 -1.0(7) . . . . ?
C22 C23 C24 C25 3.0(8) . . . . ?
C23 C24 C25 C26 -2.2(8) . . . . ?
C22 C21 C26 C25 2.6(7) . . . . ?
C14 C21 C26 C25 -175.4(4) . . . . ?
C24 C25 C26 C21 -0.7(7) . . . . ?
C14 C13 C27 C28 -50.7(7) . . . . ?
C5 C13 C27 C28 126.2(5) . . . . ?
C14 C13 C27 C32 133.0(5) . . . . ?
C5 C13 C27 C32 -50.1(6) . . . . ?
C32 C27 C28 C29 0.2(7) . . . . ?
C13 C27 C28 C29 -176.1(4) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C33 O2 C30 C29 -15.9(7) . . . . ?
C33 O2 C30 C31 164.0(5) . . . . ?
C28 C29 C30 O2 179.4(4) . . . . ?
C28 C29 C30 C31 -0.5(7) . . . . ?
O2 C30 C31 C32 -178.6(4) . . . . ?
C29 C30 C31 C32 1.4(6) . . . . ?
O2 C30 C31 C12 -0.3(6) . . . 2_556 ?
C29 C30 C31 C12 179.7(5) . . . 2_556 ?
C30 C31 C32 C27 -1.5(7) . . . . ?
C12 C31 C32 C27 -179.8(4) 2_556 . . . ?
C28 C27 C32 C31 0.7(7) . . . . ?
C13 C27 C32 C31 177.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.106
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/H2O'
_exptl_crystal_preparation       Luminescent
