# Electronic Supplementary Material (ESI) for Green Chemistry
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
#                 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.
# 
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#  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 
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data_vnat
_database_code_depnum_ccdc_archive 'CCDC 835943'
#TrackingRef '- 4m.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H17 Cl N2 O2'
_chemical_formula_sum            'C26 H17 Cl N2 O2'
_chemical_formula_weight         424.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.8188(2)
_cell_length_b                   15.9160(3)
_cell_length_c                   13.4755(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.875(2)
_cell_angle_gamma                90.00
_cell_volume                     2068.08(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      2
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             880
_exptl_absorpt_coefficient_mu    0.211
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_correction_T_min  0.9630
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_process_details   '(North et al., 1968)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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  MACH3-Nonius
_diffrn_measurement_method       \w-2\q
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18858
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3625
_reflns_number_gt                3018
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CAD4 Express (Enraf Nonius, (1994)'
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, (1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1996)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  SHELXL-97


_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^)+(0.0618P)^2^+0.2249P] 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       ?
_refine_ls_number_reflns         3625
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1469
_refine_ls_goodness_of_fit_ref   1.254
_refine_ls_restrained_S_all      1.254
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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
Cl Cl 0.91909(11) 0.06959(7) 0.73225(5) 0.1291(5) Uani 1 1 d . . .
O O 0.63041(11) 0.13192(6) 0.20410(9) 0.0329(3) Uani 1 1 d . . .
O0AA O 0.86635(14) 0.14655(8) 0.13124(9) 0.0448(4) Uani 1 1 d . . .
C4 C 0.87877(18) 0.15847(9) 0.22146(13) 0.0324(4) Uani 1 1 d . . .
N N 0.31169(15) -0.05375(8) 0.03700(11) 0.0374(4) Uani 1 1 d . . .
H H 0.2657 -0.0971 0.0115 0.045 Uiso 1 1 calc R . .
C6 C 0.37495(16) 0.08021(10) 0.07325(12) 0.0285(4) Uani 1 1 d . . .
C7 C 0.78111(17) 0.06242(9) 0.34068(12) 0.0295(4) Uani 1 1 d . . .
H7 H 0.8782 0.0446 0.3496 0.035 Uiso 1 1 calc R . .
C8 C 0.60076(16) 0.04769(9) 0.19956(12) 0.0277(4) Uani 1 1 d . . .
C9 C 0.47841(16) 0.02449(10) 0.12781(11) 0.0285(4) Uani 1 1 d . . .
C10 C 0.75743(16) 0.14405(9) 0.27594(12) 0.0293(4) Uani 1 1 d . . .
H10 H 0.7480 0.1922 0.3194 0.035 Uiso 1 1 calc R . .
C11 C 0.73727(18) 0.07076(9) 0.44217(13) 0.0319(4) Uani 1 1 d . . .
C12 C 0.68834(18) -0.08454(10) 0.28300(13) 0.0356(4) Uani 1 1 d . . .
C13 C 0.27162(17) 0.02841(11) 0.01754(12) 0.0329(4) Uani 1 1 d . . .
C14 C 0.68856(16) 0.00320(9) 0.26908(12) 0.0299(4) Uani 1 1 d . . .
C15 C 0.43427(18) -0.05585(10) 0.10235(13) 0.0339(4) Uani 1 1 d . . .
H15 H 0.4817 -0.1045 0.1265 0.041 Uiso 1 1 calc R . .
C16 C 0.35803(18) 0.16753(10) 0.06560(13) 0.0348(4) Uani 1 1 d . . .
H16 H 0.4244 0.2035 0.1011 0.042 Uiso 1 1 calc R . .
C17 C 1.01347(17) 0.18287(10) 0.28635(12) 0.0331(4) Uani 1 1 d . . .
C18 C 1.02509(19) 0.20484(11) 0.38713(14) 0.0396(4) Uani 1 1 d . . .
H18 H 0.9462 0.2057 0.4160 0.048 Uiso 1 1 calc R . .
C19 C 0.2412(2) 0.19870(12) 0.00450(14) 0.0440(5) Uani 1 1 d . . .
H19 H 0.2292 0.2566 -0.0012 0.053 Uiso 1 1 calc R . .
C20 C 0.15319(19) 0.06019(12) -0.04359(14) 0.0444(5) Uani 1 1 d . . .
H20 H 0.0857 0.0249 -0.0791 0.053 Uiso 1 1 calc R . .
C21 C 0.7947(3) 0.07595(14) 0.62312(16) 0.0611(6) Uani 1 1 d . . .
N0AA N 0.6918(2) -0.15573(10) 0.29455(15) 0.0600(5) Uani 1 1 d . . .
C23 C 0.8351(2) 0.06557(12) 0.53072(15) 0.0482(5) Uani 1 1 d . . .
H23 H 0.9275 0.0551 0.5282 0.058 Uiso 1 1 calc R . .
C24 C 1.1519(2) 0.22545(12) 0.44537(15) 0.0456(5) Uani 1 1 d . . .
H24 H 1.1582 0.2393 0.5131 0.055 Uiso 1 1 calc R . .
C25 C 0.6003(2) 0.08708(11) 0.44905(14) 0.0413(5) Uani 1 1 d . . .
H25 H 0.5332 0.0901 0.3904 0.050 Uiso 1 1 calc R . .
C26 C 1.1322(2) 0.18249(16) 0.24512(16) 0.0583(6) Uani 1 1 d . . .
H26 H 1.1271 0.1677 0.1778 0.070 Uiso 1 1 calc R . .
C27 C 0.1400(2) 0.14593(13) -0.04932(14) 0.0492(5) Uani 1 1 d . . .
H27 H 0.0621 0.1694 -0.0899 0.059 Uiso 1 1 calc R . .
C28 C 1.2681(2) 0.22543(15) 0.40352(17) 0.0594(6) Uani 1 1 d . . .
H28 H 1.3536 0.2398 0.4423 0.071 Uiso 1 1 calc R . .
C29 C 0.6599(3) 0.09266(13) 0.62973(17) 0.0601(6) Uani 1 1 d . . .
H29 H 0.6344 0.0997 0.6923 0.072 Uiso 1 1 calc R . .
C30 C 0.5623(2) 0.09888(13) 0.54117(16) 0.0527(5) Uani 1 1 d . . .
H30 H 0.4705 0.1111 0.5441 0.063 Uiso 1 1 calc R . .
C31 C 1.2579(2) 0.20401(19) 0.30352(19) 0.0788(8) Uani 1 1 d . . .
H31 H 1.3370 0.2041 0.2750 0.095 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
Cl 0.1465(9) 0.1898(10) 0.0340(4) -0.0211(4) -0.0264(4) 0.0857(7)
O 0.0320(6) 0.0256(6) 0.0364(7) 0.0015(4) -0.0057(5) -0.0035(4)
O0AA 0.0500(8) 0.0549(8) 0.0278(7) -0.0067(6) 0.0031(6) -0.0082(6)
C4 0.0388(10) 0.0273(8) 0.0293(9) -0.0006(6) 0.0016(7) -0.0033(7)
N 0.0388(8) 0.0338(8) 0.0358(9) -0.0052(6) -0.0026(6) -0.0081(6)
C6 0.0283(8) 0.0350(9) 0.0224(9) -0.0010(6) 0.0054(7) -0.0011(6)
C7 0.0287(8) 0.0274(8) 0.0299(9) -0.0001(6) -0.0013(7) 0.0002(6)
C8 0.0305(8) 0.0260(8) 0.0258(9) -0.0031(6) 0.0031(7) -0.0013(6)
C9 0.0319(9) 0.0300(8) 0.0227(8) 0.0002(6) 0.0030(7) -0.0015(6)
C10 0.0307(9) 0.0263(8) 0.0283(9) -0.0024(6) -0.0016(7) -0.0030(6)
C11 0.0391(9) 0.0246(8) 0.0291(9) -0.0006(6) -0.0008(7) -0.0037(6)
C12 0.0403(10) 0.0310(9) 0.0322(10) -0.0010(7) -0.0018(7) 0.0002(7)
C13 0.0331(9) 0.0390(9) 0.0260(9) -0.0019(7) 0.0042(7) -0.0024(7)
C14 0.0333(9) 0.0272(8) 0.0273(9) -0.0024(6) 0.0009(7) -0.0015(6)
C15 0.0377(9) 0.0307(8) 0.0309(9) -0.0010(6) 0.0004(7) -0.0015(7)
C16 0.0394(10) 0.0342(9) 0.0316(9) 0.0009(7) 0.0090(7) 0.0007(7)
C17 0.0326(9) 0.0339(8) 0.0312(9) 0.0012(7) 0.0016(7) -0.0035(7)
C18 0.0352(10) 0.0466(10) 0.0364(10) -0.0075(8) 0.0049(8) -0.0075(7)
C19 0.0496(12) 0.0398(10) 0.0429(11) 0.0074(8) 0.0091(9) 0.0117(8)
C20 0.0361(10) 0.0560(12) 0.0370(11) -0.0024(8) -0.0033(8) 0.0006(8)
C21 0.0876(18) 0.0619(13) 0.0290(11) -0.0037(9) -0.0011(11) 0.0187(11)
N0AA 0.0743(13) 0.0327(10) 0.0663(12) 0.0043(8) -0.0038(10) -0.0014(8)
C23 0.0532(12) 0.0514(11) 0.0356(11) -0.0050(8) -0.0030(9) 0.0174(9)
C24 0.0460(11) 0.0486(11) 0.0380(11) -0.0056(8) -0.0029(8) -0.0088(8)
C25 0.0403(10) 0.0475(10) 0.0356(11) -0.0028(8) 0.0056(8) -0.0123(8)
C26 0.0434(12) 0.0964(17) 0.0365(11) -0.0048(10) 0.0112(9) -0.0110(11)
C27 0.0428(11) 0.0640(13) 0.0368(11) 0.0030(9) -0.0025(8) 0.0149(9)
C28 0.0344(11) 0.0784(15) 0.0593(14) 0.0012(11) -0.0063(10) -0.0106(10)
C29 0.0917(19) 0.0559(13) 0.0374(13) -0.0025(9) 0.0244(12) -0.0013(12)
C30 0.0550(13) 0.0559(12) 0.0514(13) -0.0035(9) 0.0208(10) -0.0124(10)
C31 0.0402(13) 0.137(3) 0.0614(16) -0.0104(15) 0.0150(11) -0.0153(13)

_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
Cl C21 1.729(2) . ?
O C8 1.3708(18) . ?
O C10 1.4402(18) . ?
O0AA C4 1.214(2) . ?
C4 C17 1.493(2) . ?
C4 C10 1.530(2) . ?
N C15 1.351(2) . ?
N C13 1.376(2) . ?
N H 0.8600 . ?
C6 C16 1.401(2) . ?
C6 C13 1.409(2) . ?
C6 C9 1.441(2) . ?
C7 C11 1.515(2) . ?
C7 C14 1.521(2) . ?
C7 C10 1.558(2) . ?
C7 H7 0.9800 . ?
C8 C14 1.348(2) . ?
C8 C9 1.441(2) . ?
C9 C15 1.373(2) . ?
C10 H10 0.9800 . ?
C11 C23 1.386(2) . ?
C11 C25 1.390(3) . ?
C12 N0AA 1.143(2) . ?
C12 C14 1.409(2) . ?
C13 C20 1.387(2) . ?
C15 H15 0.9300 . ?
C16 C19 1.372(2) . ?
C16 H16 0.9300 . ?
C17 C26 1.383(3) . ?
C17 C18 1.386(2) . ?
C18 C24 1.381(2) . ?
C18 H18 0.9300 . ?
C19 C27 1.395(3) . ?
C19 H19 0.9300 . ?
C20 C27 1.372(3) . ?
C20 H20 0.9300 . ?
C21 C29 1.369(4) . ?
C21 C23 1.386(3) . ?
C23 H23 0.9300 . ?
C24 C28 1.365(3) . ?
C24 H24 0.9300 . ?
C25 C30 1.375(3) . ?
C25 H25 0.9300 . ?
C26 C31 1.376(3) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C31 1.375(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.386(3) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
C8 O C10 108.11(11) . . ?
O0AA C4 C17 122.54(15) . . ?
O0AA C4 C10 121.13(15) . . ?
C17 C4 C10 116.24(14) . . ?
C15 N C13 109.58(13) . . ?
C15 N H 125.2 . . ?
C13 N H 125.2 . . ?
C16 C6 C13 118.54(15) . . ?
C16 C6 C9 135.25(15) . . ?
C13 C6 C9 106.21(14) . . ?
C11 C7 C14 112.91(13) . . ?
C11 C7 C10 113.25(13) . . ?
C14 C7 C10 98.82(12) . . ?
C11 C7 H7 110.5 . . ?
C14 C7 H7 110.5 . . ?
C10 C7 H7 110.5 . . ?
C14 C8 O 112.34(13) . . ?
C14 C8 C9 132.42(14) . . ?
O C8 C9 115.07(13) . . ?
C15 C9 C8 126.18(15) . . ?
C15 C9 C6 106.66(14) . . ?
C8 C9 C6 127.07(14) . . ?
O C10 C4 110.58(13) . . ?
O C10 C7 106.47(11) . . ?
C4 C10 C7 110.27(13) . . ?
O C10 H10 109.8 . . ?
C4 C10 H10 109.8 . . ?
C7 C10 H10 109.8 . . ?
C23 C11 C25 118.40(17) . . ?
C23 C11 C7 120.22(17) . . ?
C25 C11 C7 121.33(15) . . ?
N0AA C12 C14 178.3(2) . . ?
N C13 C20 129.56(16) . . ?
N C13 C6 107.65(14) . . ?
C20 C13 C6 122.79(16) . . ?
C8 C14 C12 126.60(14) . . ?
C8 C14 C7 110.02(13) . . ?
C12 C14 C7 123.05(14) . . ?
N C15 C9 109.90(14) . . ?
N C15 H15 125.1 . . ?
C9 C15 H15 125.1 . . ?
C19 C16 C6 118.47(16) . . ?
C19 C16 H16 120.8 . . ?
C6 C16 H16 120.8 . . ?
C26 C17 C18 118.36(17) . . ?
C26 C17 C4 118.98(16) . . ?
C18 C17 C4 122.66(15) . . ?
C24 C18 C17 121.04(17) . . ?
C24 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C16 C19 C27 121.80(17) . . ?
C16 C19 H19 119.1 . . ?
C27 C19 H19 119.1 . . ?
C27 C20 C13 117.11(17) . . ?
C27 C20 H20 121.4 . . ?
C13 C20 H20 121.4 . . ?
C29 C21 C23 121.7(2) . . ?
C29 C21 Cl 119.52(18) . . ?
C23 C21 Cl 118.8(2) . . ?
C11 C23 C21 119.8(2) . . ?
C11 C23 H23 120.1 . . ?
C21 C23 H23 120.1 . . ?
C28 C24 C18 119.99(19) . . ?
C28 C24 H24 120.0 . . ?
C18 C24 H24 120.0 . . ?
C30 C25 C11 121.11(18) . . ?
C30 C25 H25 119.4 . . ?
C11 C25 H25 119.4 . . ?
C31 C26 C17 120.1(2) . . ?
C31 C26 H26 119.9 . . ?
C17 C26 H26 119.9 . . ?
C20 C27 C19 121.28(17) . . ?
C20 C27 H27 119.4 . . ?
C19 C27 H27 119.4 . . ?
C24 C28 C31 119.51(19) . . ?
C24 C28 H28 120.2 . . ?
C31 C28 H28 120.2 . . ?
C21 C29 C30 118.5(2) . . ?
C21 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
C25 C30 C29 120.4(2) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C28 C31 C26 121.0(2) . . ?
C28 C31 H31 119.5 . . ?
C26 C31 H31 119.5 . . ?

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 O C8 C14 6.26(18) . . . . ?
C10 O C8 C9 -177.86(13) . . . . ?
C14 C8 C9 C15 -11.7(3) . . . . ?
O C8 C9 C15 173.47(15) . . . . ?
C14 C8 C9 C6 164.58(17) . . . . ?
O C8 C9 C6 -10.3(2) . . . . ?
C16 C6 C9 C15 -179.75(19) . . . . ?
C13 C6 C9 C15 0.52(18) . . . . ?
C16 C6 C9 C8 3.4(3) . . . . ?
C13 C6 C9 C8 -176.34(16) . . . . ?
C8 O C10 C4 102.60(14) . . . . ?
C8 O C10 C7 -17.19(16) . . . . ?
O0AA C4 C10 O -11.0(2) . . . . ?
C17 C4 C10 O 172.41(12) . . . . ?
O0AA C4 C10 C7 106.48(17) . . . . ?
C17 C4 C10 C7 -70.11(16) . . . . ?
C11 C7 C10 O -99.74(15) . . . . ?
C14 C7 C10 O 19.96(15) . . . . ?
C11 C7 C10 C4 140.26(14) . . . . ?
C14 C7 C10 C4 -100.04(14) . . . . ?
C14 C7 C11 C23 133.43(16) . . . . ?
C10 C7 C11 C23 -115.30(17) . . . . ?
C14 C7 C11 C25 -49.22(19) . . . . ?
C10 C7 C11 C25 62.05(19) . . . . ?
C15 N C13 C20 -179.18(18) . . . . ?
C15 N C13 C6 0.31(19) . . . . ?
C16 C6 C13 N 179.71(15) . . . . ?
C9 C6 C13 N -0.51(18) . . . . ?
C16 C6 C13 C20 -0.8(3) . . . . ?
C9 C6 C13 C20 179.03(16) . . . . ?
O C8 C14 C12 -178.57(16) . . . . ?
C9 C8 C14 C12 6.5(3) . . . . ?
O C8 C14 C7 7.87(19) . . . . ?
C9 C8 C14 C7 -167.08(17) . . . . ?
C11 C7 C14 C8 103.00(16) . . . . ?
C10 C7 C14 C8 -16.95(17) . . . . ?
C11 C7 C14 C12 -70.8(2) . . . . ?
C10 C7 C14 C12 169.22(16) . . . . ?
C13 N C15 C9 0.0(2) . . . . ?
C8 C9 C15 N 176.55(15) . . . . ?
C6 C9 C15 N -0.34(19) . . . . ?
C13 C6 C16 C19 0.3(2) . . . . ?
C9 C6 C16 C19 -179.43(18) . . . . ?
O0AA C4 C17 C26 -7.7(3) . . . . ?
C10 C4 C17 C26 168.80(16) . . . . ?
O0AA C4 C17 C18 173.24(16) . . . . ?
C10 C4 C17 C18 -10.2(2) . . . . ?
C26 C17 C18 C24 -0.3(3) . . . . ?
C4 C17 C18 C24 178.69(16) . . . . ?
C6 C16 C19 C27 0.2(3) . . . . ?
N C13 C20 C27 -179.81(18) . . . . ?
C6 C13 C20 C27 0.8(3) . . . . ?
C25 C11 C23 C21 0.5(3) . . . . ?
C7 C11 C23 C21 177.93(17) . . . . ?
C29 C21 C23 C11 -1.0(3) . . . . ?
Cl C21 C23 C11 -179.72(15) . . . . ?
C17 C18 C24 C28 0.8(3) . . . . ?
C23 C11 C25 C30 0.8(2) . . . . ?
C7 C11 C25 C30 -176.62(16) . . . . ?
C18 C17 C26 C31 -0.4(3) . . . . ?
C4 C17 C26 C31 -179.4(2) . . . . ?
C13 C20 C27 C19 -0.3(3) . . . . ?
C16 C19 C27 C20 -0.1(3) . . . . ?
C18 C24 C28 C31 -0.6(3) . . . . ?
C23 C21 C29 C30 0.2(3) . . . . ?
Cl C21 C29 C30 178.93(16) . . . . ?
C11 C25 C30 C29 -1.6(3) . . . . ?
C21 C29 C30 C25 1.0(3) . . . . ?
C24 C28 C31 C26 -0.1(4) . . . . ?
C17 C26 C31 C28 0.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.067