# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
#
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_mo_2014283_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'Z. Fan'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H26 Cl2 N2 O'
_chemical_formula_weight         609.52

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   P212121

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                   7.1928(3)
_cell_length_b                   13.3215(6)
_cell_length_c                   32.7007(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3133.3(2)
_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       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.242
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8459
_exptl_absorpt_correction_T_max  0.9522
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16279
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         27.65
_reflns_number_total             7109
_reflns_number_gt                5579
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.0600P)²+0.2800P] 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       0.0018(6)
_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   0.00
_refine_ls_number_reflns         7109
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0418
_refine_ls_wR_factor_ref         0.1151
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.000
_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
Cl2 Cl -0.15248(13) 0.35116(6) 0.12769(3) 0.0899(3) Uani 1 1 d . . .
Cl1 Cl 0.28444(12) 0.37893(5) 0.11223(2) 0.0779(2) Uani 1 1 d . . .
N1 N 0.0663(2) 0.63808(13) 0.08118(5) 0.0423(4) Uani 1 1 d . . .
O1 O 0.3625(2) 0.57930(12) 0.07789(5) 0.0535(4) Uani 1 1 d . . .
C2 C -0.0590(4) 0.46010(18) 0.10855(7) 0.0555(6) Uani 1 1 d . . .
C3 C 0.1252(3) 0.47089(17) 0.10256(7) 0.0490(5) Uani 1 1 d . . .
C4 C 0.2002(3) 0.56467(15) 0.08619(6) 0.0426(5) Uani 1 1 d . . .
C5 C 0.1196(3) 0.73560(15) 0.06475(6) 0.0419(5) Uani 1 1 d . . .
C6 C 0.2331(3) 0.80482(14) 0.08664(6) 0.0377(4) Uani 1 1 d . . .
C11 C 0.2914(3) 0.89413(14) 0.06499(6) 0.0369(4) Uani 1 1 d . . .
C10 C 0.4316(3) 0.95497(15) 0.08338(6) 0.0384(4) Uani 1 1 d . . .
C9 C 0.4903(3) 0.93796(15) 0.12302(6) 0.0395(4) Uani 1 1 d . . .
C27 C 0.6491(3) 0.99722(15) 0.14062(6) 0.0424(5) Uani 1 1 d . . .
C28 C 0.8272(3) 0.98002(18) 0.12608(7) 0.0516(5) Uani 1 1 d . . .
H28 H 0.8459 0.9328 0.1055 0.062 Uiso 1 1 calc R . .
C29 C 0.9773(4) 1.0320(2) 0.14168(9) 0.0671(7) Uani 1 1 d . . .
H29 H 1.0961 1.0198 0.1316 0.081 Uiso 1 1 calc R . .
C30 C 0.9515(4) 1.1018(2) 0.17205(10) 0.0738(8) Uani 1 1 d . . .
H30 H 1.0527 1.1366 0.1827 0.089 Uiso 1 1 calc R . .
N2 N -0.1197(2) 0.62692(16) 0.08610(6) 0.0539(5) Uani 1 1 d . . .
C1 C -0.1784(3) 0.5401(2) 0.09908(7) 0.0589(6) Uani 1 1 d . . .
H1 H -0.3057 0.5307 0.1022 0.071 Uiso 1 1 calc R . .
C14 C 0.0514(3) 0.75636(18) 0.02699(7) 0.0496(5) Uani 1 1 d . . .
H14 H -0.0201 0.7090 0.0133 0.060 Uiso 1 1 calc R . .
C13 C 0.0887(3) 0.84906(18) 0.00881(7) 0.0495(5) Uani 1 1 d . . .
H13 H 0.0330 0.8643 -0.0161 0.059 Uiso 1 1 calc R . .
C12 C 0.2039(3) 0.91779(16) 0.02630(6) 0.0424(5) Uani 1 1 d . . .
C7 C 0.2863(3) 0.79332(14) 0.12883(6) 0.0379(4) Uani 1 1 d . . .
C8 C 0.4047(3) 0.86169(15) 0.14686(6) 0.0388(4) Uani 1 1 d . . .
C33 C 0.5291(3) 1.03643(15) 0.05975(6) 0.0389(4) Uani 1 1 d . . .
C34 C 0.6494(3) 1.01242(17) 0.02846(6) 0.0464(5) Uani 1 1 d . . .
H34 H 0.6713 0.9454 0.0221 0.056 Uiso 1 1 calc R . .
C35 C 0.7378(3) 1.0873(2) 0.00652(8) 0.0612(7) Uani 1 1 d . . .
H35 H 0.8170 1.0702 -0.0148 0.073 Uiso 1 1 calc R . .
C36 C 0.7094(4) 1.1869(2) 0.01606(9) 0.0697(7) Uani 1 1 d . . .
H36 H 0.7687 1.2371 0.0012 0.084 Uiso 1 1 calc R . .
C37 C 0.5920(4) 1.21129(19) 0.04788(8) 0.0629(7) Uani 1 1 d . . .
H37 H 0.5734 1.2783 0.0547 0.075 Uiso 1 1 calc R . .
C38 C 0.5021(3) 1.13731(16) 0.06957(7) 0.0498(5) Uani 1 1 d . . .
H38 H 0.4229 1.1546 0.0909 0.060 Uiso 1 1 calc R . .
C31 C 0.7758(5) 1.11999(19) 0.18673(8) 0.0684(7) Uani 1 1 d . . .
H31 H 0.7582 1.1676 0.2072 0.082 Uiso 1 1 calc R . .
C32 C 0.6242(4) 1.06777(18) 0.17128(7) 0.0551(6) Uani 1 1 d . . .
H32 H 0.5058 1.0801 0.1815 0.066 Uiso 1 1 calc R . .
C21 C 0.4405(3) 0.85667(15) 0.19210(6) 0.0428(5) Uani 1 1 d . . .
C22 C 0.6092(4) 0.8294(2) 0.20800(8) 0.0609(6) Uani 1 1 d . . .
H22 H 0.7087 0.8169 0.1906 0.073 Uiso 1 1 calc R . .
C23 C 0.6328(5) 0.8202(2) 0.25014(9) 0.0749(8) Uani 1 1 d . . .
H23 H 0.7471 0.8002 0.2607 0.090 Uiso 1 1 calc R . .
C24 C 0.4895(6) 0.8403(2) 0.27588(8) 0.0783(9) Uani 1 1 d . . .
H24 H 0.5054 0.8335 0.3040 0.094 Uiso 1 1 calc R . .
C25 C 0.3226(5) 0.8705(2) 0.26059(8) 0.0723(8) Uani 1 1 d . . .
H25 H 0.2254 0.8856 0.2783 0.087 Uiso 1 1 calc R . .
C26 C 0.2972(4) 0.87856(17) 0.21911(7) 0.0551(6) Uani 1 1 d . . .
H26 H 0.1824 0.8990 0.2090 0.066 Uiso 1 1 calc R . .
C15 C 0.2145(3) 0.71057(15) 0.15549(6) 0.0440(5) Uani 1 1 d . . .
C16 C 0.3387(4) 0.64130(17) 0.17202(8) 0.0606(6) Uani 1 1 d . . .
H16 H 0.4633 0.6428 0.1644 0.073 Uiso 1 1 calc R . .
C17 C 0.2763(6) 0.5698(2) 0.19989(9) 0.0840(11) Uani 1 1 d . . .
H17 H 0.3594 0.5240 0.2112 0.101 Uiso 1 1 calc R . .
C18 C 0.0899(6) 0.5668(2) 0.21077(9) 0.0874(11) Uani 1 1 d . . .
H18 H 0.0481 0.5190 0.2294 0.105 Uiso 1 1 calc R . .
C19 C -0.0310(5) 0.6333(2) 0.19437(9) 0.0788(9) Uani 1 1 d . . .
H19 H -0.1560 0.6307 0.2015 0.095 Uiso 1 1 calc R . .
C20 C 0.0302(4) 0.70538(19) 0.16699(7) 0.0580(6) Uani 1 1 d . . .
H20 H -0.0543 0.7510 0.1562 0.070 Uiso 1 1 calc R . .
C39 C 0.2195(4) 1.01825(18) 0.00495(7) 0.0581(6) Uani 1 1 d . . .
H39A H 0.3430 1.0261 -0.0057 0.087 Uiso 1 1 calc R . .
H39B H 0.1942 1.0711 0.0241 0.087 Uiso 1 1 calc R . .
H39C H 0.1313 1.0212 -0.0171 0.087 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
Cl2 C2 1.718(2) . ?
Cl1 C3 1.707(2) . ?
N1 N2 1.356(2) . ?
N1 C4 1.383(3) . ?
N1 C5 1.457(3) . ?
O1 C4 1.214(3) . ?
C2 C3 1.347(4) . ?
C2 C1 1.404(4) . ?
C3 C4 1.462(3) . ?
C5 C14 1.357(3) . ?
C5 C6 1.424(3) . ?
C6 C7 1.440(3) . ?
C6 C11 1.447(3) . ?
C11 C10 1.427(3) . ?
C11 C12 1.448(3) . ?
C10 C9 1.382(3) . ?
C10 C33 1.506(3) . ?
C9 C8 1.421(3) . ?
C9 C27 1.503(3) . ?
C27 C28 1.386(3) . ?
C27 C32 1.386(3) . ?
C28 C29 1.380(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.373(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.374(4) . ?
C30 H30 0.9300 . ?
N2 C1 1.302(3) . ?
C1 H1 0.9300 . ?
C14 C13 1.397(3) . ?
C14 H14 0.9300 . ?
C13 C12 1.361(3) . ?
C13 H13 0.9300 . ?
C12 C39 1.514(3) . ?
C7 C8 1.379(3) . ?
C7 C15 1.498(3) . ?
C8 C21 1.503(3) . ?
C33 C34 1.377(3) . ?
C33 C38 1.395(3) . ?
C34 C35 1.383(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.379(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.379(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.375(3) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C31 C32 1.388(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C21 C22 1.369(3) . ?
C21 C26 1.388(3) . ?
C22 C23 1.394(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.357(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.361(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.373(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C15 C20 1.379(3) . ?
C15 C16 1.394(3) . ?
C16 C17 1.393(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.388(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 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
N2 N1 C4 126.59(19) . . ?
N2 N1 C5 113.67(17) . . ?
C4 N1 C5 119.38(16) . . ?
C3 C2 C1 119.3(2) . . ?
C3 C2 Cl2 121.9(2) . . ?
C1 C2 Cl2 118.8(2) . . ?
C2 C3 C4 120.5(2) . . ?
C2 C3 Cl1 123.82(19) . . ?
C4 C3 Cl1 115.67(18) . . ?
O1 C4 N1 122.00(19) . . ?
O1 C4 C3 125.0(2) . . ?
N1 C4 C3 112.97(19) . . ?
C14 C5 C6 122.17(19) . . ?
C14 C5 N1 114.96(19) . . ?
C6 C5 N1 122.87(17) . . ?
C5 C6 C7 124.41(18) . . ?
C5 C6 C11 116.91(17) . . ?
C7 C6 C11 118.64(18) . . ?
C10 C11 C6 117.76(17) . . ?
C10 C11 C12 123.51(18) . . ?
C6 C11 C12 118.72(18) . . ?
C9 C10 C11 121.21(18) . . ?
C9 C10 C33 117.22(18) . . ?
C11 C10 C33 121.49(17) . . ?
C10 C9 C8 119.96(19) . . ?
C10 C9 C27 120.35(18) . . ?
C8 C9 C27 119.66(18) . . ?
C28 C27 C32 118.7(2) . . ?
C28 C27 C9 118.97(19) . . ?
C32 C27 C9 122.4(2) . . ?
C29 C28 C27 120.9(2) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.8(3) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C1 N2 N1 117.1(2) . . ?
N2 C1 C2 123.2(2) . . ?
N2 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C5 C14 C13 119.9(2) . . ?
C5 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C12 C13 C14 122.2(2) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C12 C11 119.05(19) . . ?
C13 C12 C39 116.51(19) . . ?
C11 C12 C39 124.3(2) . . ?
C8 C7 C6 120.23(17) . . ?
C8 C7 C15 116.77(17) . . ?
C6 C7 C15 122.98(18) . . ?
C7 C8 C9 120.34(17) . . ?
C7 C8 C21 119.81(18) . . ?
C9 C8 C21 119.84(18) . . ?
C34 C33 C38 118.8(2) . . ?
C34 C33 C10 120.43(18) . . ?
C38 C33 C10 120.74(19) . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 119.2(2) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C33 120.4(2) . . ?
C37 C38 H38 119.8 . . ?
C33 C38 H38 119.8 . . ?
C30 C31 C32 120.4(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.1(2) . . ?
C27 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C22 C21 C26 118.2(2) . . ?
C22 C21 C8 122.5(2) . . ?
C26 C21 C8 119.3(2) . . ?
C21 C22 C23 120.4(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C20 C15 C16 118.5(2) . . ?
C20 C15 C7 121.8(2) . . ?
C16 C15 C7 119.5(2) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C19 C18 C17 120.1(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 121.1(3) . . ?
C15 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C12 C39 H39A 109.5 . . ?
C12 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C12 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C1 C2 C3 C4 -0.3(3) . . . . ?
Cl2 C2 C3 C4 179.97(16) . . . . ?
C1 C2 C3 Cl1 -179.15(18) . . . . ?
Cl2 C2 C3 Cl1 1.1(3) . . . . ?
N2 N1 C4 O1 173.9(2) . . . . ?
C5 N1 C4 O1 1.2(3) . . . . ?
N2 N1 C4 C3 -6.7(3) . . . . ?
C5 N1 C4 C3 -179.44(17) . . . . ?
C2 C3 C4 O1 -176.1(2) . . . . ?
Cl1 C3 C4 O1 2.8(3) . . . . ?
C2 C3 C4 N1 4.5(3) . . . . ?
Cl1 C3 C4 N1 -176.54(14) . . . . ?
N2 N1 C5 C14 -61.5(2) . . . . ?
C4 N1 C5 C14 112.1(2) . . . . ?
N2 N1 C5 C6 117.8(2) . . . . ?
C4 N1 C5 C6 -68.6(3) . . . . ?
C14 C5 C6 C7 170.4(2) . . . . ?
N1 C5 C6 C7 -8.9(3) . . . . ?
C14 C5 C6 C11 -7.1(3) . . . . ?
N1 C5 C6 C11 173.64(17) . . . . ?
C5 C6 C11 C10 -168.69(17) . . . . ?
C7 C6 C11 C10 13.7(3) . . . . ?
C5 C6 C11 C12 12.0(3) . . . . ?
C7 C6 C11 C12 -165.65(17) . . . . ?
C6 C11 C10 C9 -9.4(3) . . . . ?
C12 C11 C10 C9 169.90(18) . . . . ?
C6 C11 C10 C33 167.17(17) . . . . ?
C12 C11 C10 C33 -13.6(3) . . . . ?
C11 C10 C9 C8 -2.9(3) . . . . ?
C33 C10 C9 C8 -179.61(17) . . . . ?
C11 C10 C9 C27 174.88(18) . . . . ?
C33 C10 C9 C27 -1.8(3) . . . . ?
C10 C9 C27 C28 -70.1(3) . . . . ?
C8 C9 C27 C28 107.7(2) . . . . ?
C10 C9 C27 C32 110.7(2) . . . . ?
C8 C9 C27 C32 -71.5(3) . . . . ?
C32 C27 C28 C29 -0.1(3) . . . . ?
C9 C27 C28 C29 -179.3(2) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C4 N1 N2 C1 4.2(3) . . . . ?
C5 N1 N2 C1 177.24(19) . . . . ?
N1 N2 C1 C2 1.0(3) . . . . ?
C3 C2 C1 N2 -2.8(4) . . . . ?
Cl2 C2 C1 N2 176.99(19) . . . . ?
C6 C5 C14 C13 -1.4(3) . . . . ?
N1 C5 C14 C13 177.94(19) . . . . ?
C5 C14 C13 C12 5.1(3) . . . . ?
C14 C13 C12 C11 0.2(3) . . . . ?
C14 C13 C12 C39 -175.2(2) . . . . ?
C10 C11 C12 C13 171.88(19) . . . . ?
C6 C11 C12 C13 -8.8(3) . . . . ?
C10 C11 C12 C39 -13.0(3) . . . . ?
C6 C11 C12 C39 166.2(2) . . . . ?
C5 C6 C7 C8 176.63(18) . . . . ?
C11 C6 C7 C8 -5.9(3) . . . . ?
C5 C6 C7 C15 -5.2(3) . . . . ?
C11 C6 C7 C15 172.26(17) . . . . ?
C6 C7 C8 C9 -6.5(3) . . . . ?
C15 C7 C8 C9 175.17(18) . . . . ?
C6 C7 C8 C21 172.32(18) . . . . ?
C15 C7 C8 C21 -6.0(3) . . . . ?
C10 C9 C8 C7 11.2(3) . . . . ?
C27 C9 C8 C7 -166.66(18) . . . . ?
C10 C9 C8 C21 -167.71(19) . . . . ?
C27 C9 C8 C21 14.5(3) . . . . ?
C9 C10 C33 C34 107.9(2) . . . . ?
C11 C10 C33 C34 -68.8(3) . . . . ?
C9 C10 C33 C38 -71.0(3) . . . . ?
C11 C10 C33 C38 112.3(2) . . . . ?
C38 C33 C34 C35 -1.7(3) . . . . ?
C10 C33 C34 C35 179.5(2) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C34 C35 C36 C37 0.2(4) . . . . ?
C35 C36 C37 C38 -0.9(4) . . . . ?
C36 C37 C38 C33 0.3(4) . . . . ?
C34 C33 C38 C37 1.0(3) . . . . ?
C10 C33 C38 C37 179.9(2) . . . . ?
C29 C30 C31 C32 0.5(4) . . . . ?
C28 C27 C32 C31 0.3(3) . . . . ?
C9 C27 C32 C31 179.5(2) . . . . ?
C30 C31 C32 C27 -0.5(4) . . . . ?
C7 C8 C21 C22 111.4(2) . . . . ?
C9 C8 C21 C22 -69.7(3) . . . . ?
C7 C8 C21 C26 -67.4(3) . . . . ?
C9 C8 C21 C26 111.5(2) . . . . ?
C26 C21 C22 C23 2.5(4) . . . . ?
C8 C21 C22 C23 -176.3(2) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C26 1.4(5) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C22 C21 C26 C25 -1.7(4) . . . . ?
C8 C21 C26 C25 177.1(2) . . . . ?
C8 C7 C15 C20 111.0(2) . . . . ?
C6 C7 C15 C20 -67.2(3) . . . . ?
C8 C7 C15 C16 -63.6(3) . . . . ?
C6 C7 C15 C16 118.2(2) . . . . ?
C20 C15 C16 C17 -0.8(3) . . . . ?
C7 C15 C16 C17 174.0(2) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C16 C15 C20 C19 0.1(4) . . . . ?
C7 C15 C20 C19 -174.5(2) . . . . ?
C18 C19 C20 C15 0.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.65
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.037
_database_code_depnum_ccdc_archive 'CCDC 1023268'
