# 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.
# 
#  For further information on the CCDC, data deposition and
#  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 
#  to carry out CIF format checking respectively.
#
data_najinguniversity-140113

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H38 Cl2 N3 O6'
_chemical_formula_sum            'C39 H38 Cl2 N3 O6'
_chemical_formula_weight         715.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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'
_symmetry_space_group_name_Hall  'P 2yb'
_chemical_absolute_configuration unk

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

_cell_length_a                   10.14509(12)
_cell_length_b                   9.34727(9)
_cell_length_c                   19.6126(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1706(12)
_cell_angle_gamma                90.00
_cell_volume                     1824.60(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    8437
_cell_measurement_theta_min      4.4230
_cell_measurement_theta_max      73.3180

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.75
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             750
_exptl_absorpt_coefficient_mu    2.012
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3138
_exptl_absorpt_correction_T_max  0.8242
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11295
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_sigmaI/netI    0.0288
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.44
_diffrn_reflns_theta_max         73.47
_reflns_number_total             5191
_reflns_number_gt                5089
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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 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)+(0.0942P)²+2.9655P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         5191
_refine_ls_number_parameters     454
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_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
Cl1 Cl 0.3501(4) 0.3565(4) 0.40642(19) 0.0790(10) Uiso 0.610(5) 1 d P A 1
Cl2 Cl 0.3736(4) 0.0601(5) 0.4510(2) 0.0904(12) Uiso 0.610(5) 1 d P A 1
Cl1A Cl 0.4167(7) 0.3370(7) 0.4315(3) 0.0895(18) Uiso 0.390(5) 1 d P A 2
Cl2A Cl 0.2531(6) 0.0803(7) 0.4082(3) 0.091(2) Uiso 0.390(5) 1 d P A 2
O1 O 1.0515(3) 0.9279(4) 0.26120(15) 0.0317(7) Uani 1 1 d . . .
O2 O 0.9550(4) 0.4399(4) 0.2914(2) 0.0493(9) Uani 1 1 d . . .
O3 O 1.0077(3) 0.5822(4) 0.20886(17) 0.0410(8) Uani 1 1 d . . .
O4 O 0.7526(3) 1.1101(3) 0.19441(14) 0.0283(6) Uani 1 1 d . . .
O5 O 0.9007(3) 1.1458(4) 0.41653(14) 0.0305(7) Uani 1 1 d . . .
O6 O 0.6819(3) 1.1248(4) 0.36288(15) 0.0332(7) Uani 1 1 d . . .
N1 N 0.9274(3) 0.8969(4) 0.15122(16) 0.0242(7) Uani 1 1 d . . .
N2 N 0.5557(3) 0.9992(4) 0.20644(16) 0.0240(7) Uani 1 1 d . . .
N3 N 0.8446(3) 0.9792(4) 0.33668(16) 0.0235(7) Uani 1 1 d . . .
C1 C 0.8344(3) 0.8006(4) 0.24215(19) 0.0211(8) Uani 1 1 d . . .
C2 C 0.7526(4) 0.7593(5) 0.1719(2) 0.0236(8) Uani 1 1 d . . .
C3 C 0.6384(4) 0.6757(5) 0.1550(2) 0.0304(9) Uani 1 1 d . . .
H3 H 0.6027 0.6259 0.1896 0.037 Uiso 1 1 calc R . .
C4 C 0.5776(4) 0.6680(6) 0.0842(3) 0.0409(12) Uani 1 1 d . . .
H4 H 0.4991 0.6115 0.0705 0.049 Uiso 1 1 calc R . .
C5 C 0.6291(4) 0.7396(7) 0.0352(2) 0.0427(13) Uani 1 1 d . . .
H5 H 0.5834 0.7346 -0.0119 0.051 Uiso 1 1 calc R . .
C6 C 0.7476(4) 0.8209(6) 0.0515(2) 0.0319(10) Uani 1 1 d . . .
H6 H 0.7841 0.8694 0.0168 0.038 Uiso 1 1 calc R . .
C7 C 0.8078(4) 0.8261(5) 0.1208(2) 0.0252(8) Uani 1 1 d . . .
C8 C 0.9534(4) 0.8814(5) 0.2213(2) 0.0236(8) Uani 1 1 d . . .
C9 C 1.0026(4) 0.9930(5) 0.1143(2) 0.0289(9) Uani 1 1 d . . .
H9A H 1.0681 1.0470 0.1489 0.035 Uiso 1 1 calc R . .
H9B H 0.9395 1.0630 0.0878 0.035 Uiso 1 1 calc R . .
C10 C 1.0772(4) 0.9191(5) 0.0650(2) 0.0253(8) Uani 1 1 d . . .
C11 C 1.0884(4) 0.9847(6) 0.0028(2) 0.0340(10) Uani 1 1 d . . .
H11 H 1.0449 1.0737 -0.0092 0.041 Uiso 1 1 calc R . .
C12 C 1.1610(4) 0.9233(7) -0.0415(2) 0.0415(12) Uani 1 1 d . . .
H12 H 1.1678 0.9701 -0.0837 0.050 Uiso 1 1 calc R . .
C13 C 1.2240(5) 0.7940(7) -0.0252(3) 0.0443(12) Uani 1 1 d . . .
H13 H 1.2743 0.7512 -0.0559 0.053 Uiso 1 1 calc R . .
C14 C 1.2135(4) 0.7267(6) 0.0365(3) 0.0398(11) Uani 1 1 d . . .
H14 H 1.2572 0.6377 0.0482 0.048 Uiso 1 1 calc R . .
C15 C 1.1398(4) 0.7882(5) 0.0811(2) 0.0309(9) Uani 1 1 d . . .
H15 H 1.1320 0.7407 0.1229 0.037 Uiso 1 1 calc R . .
C16 C 0.8820(4) 0.6754(5) 0.2918(2) 0.0297(9) Uani 1 1 d . . .
H16A H 0.9423 0.7123 0.3339 0.036 Uiso 1 1 calc R . .
H16B H 0.8034 0.6308 0.3064 0.036 Uiso 1 1 calc R . .
C17 C 0.9560(4) 0.5630(5) 0.2578(2) 0.0284(9) Uani 1 1 d . . .
C18 C 1.0206(6) 0.3197(6) 0.2651(4) 0.0579(16) Uani 1 1 d . . .
H18A H 0.9722 0.2950 0.2183 0.087 Uiso 1 1 calc R . .
H18B H 1.0205 0.2373 0.2960 0.087 Uiso 1 1 calc R . .
H18C H 1.1135 0.3455 0.2632 0.087 Uiso 1 1 calc R . .
C19 C 0.7523(3) 0.9134(4) 0.27894(19) 0.0214(8) Uani 1 1 d . . .
C20 C 0.6266(4) 0.8499(5) 0.2987(2) 0.0236(8) Uani 1 1 d . . .
C21 C 0.6104(4) 0.7664(5) 0.3536(2) 0.0276(8) Uani 1 1 d . . .
H21 H 0.6866 0.7327 0.3856 0.033 Uiso 1 1 calc R . .
C22 C 0.4807(5) 0.7310(6) 0.3624(2) 0.0363(10) Uani 1 1 d . . .
H22 H 0.4679 0.6724 0.4002 0.044 Uiso 1 1 calc R . .
C23 C 0.3700(4) 0.7831(5) 0.3149(2) 0.0350(10) Uani 1 1 d . . .
H23 H 0.2820 0.7575 0.3204 0.042 Uiso 1 1 calc R . .
C24 C 0.3854(4) 0.8711(5) 0.2601(2) 0.0316(10) Uani 1 1 d . . .
H24 H 0.3098 0.9071 0.2284 0.038 Uiso 1 1 calc R . .
C25 C 0.5154(4) 0.9046(5) 0.2533(2) 0.0245(8) Uani 1 1 d . . .
C26 C 0.4686(4) 1.0713(5) 0.1492(2) 0.0289(9) Uani 1 1 d . . .
H26A H 0.3939 1.0062 0.1296 0.035 Uiso 1 1 calc R . .
H26B H 0.5203 1.0906 0.1123 0.035 Uiso 1 1 calc R . .
C27 C 0.4101(4) 1.2105(5) 0.1688(2) 0.0247(8) Uani 1 1 d . . .
C28 C 0.4795(4) 1.2955(5) 0.2223(2) 0.0299(9) Uani 1 1 d . . .
H28 H 0.5622 1.2631 0.2492 0.036 Uiso 1 1 calc R . .
C29 C 0.4280(4) 1.4274(5) 0.2363(2) 0.0329(9) Uani 1 1 d . . .
H29 H 0.4764 1.4854 0.2725 0.039 Uiso 1 1 calc R . .
C30 C 0.3062(4) 1.4754(5) 0.1980(2) 0.0347(10) Uani 1 1 d . . .
H30 H 0.2712 1.5658 0.2078 0.042 Uiso 1 1 calc R . .
C31 C 0.2366(4) 1.3901(6) 0.1455(2) 0.0350(10) Uani 1 1 d . . .
H31 H 0.1534 1.4224 0.1192 0.042 Uiso 1 1 calc R . .
C32 C 0.2866(4) 1.2588(5) 0.1311(2) 0.0281(9) Uani 1 1 d . . .
H32 H 0.2371 1.2007 0.0953 0.034 Uiso 1 1 calc R . .
C33 C 0.6913(4) 1.0234(4) 0.22159(19) 0.0219(8) Uani 1 1 d . . .
C34 C 0.7977(4) 1.0884(5) 0.37111(19) 0.0234(8) Uani 1 1 d . . .
C35 C 0.8763(5) 1.2548(5) 0.4665(2) 0.0362(10) Uani 1 1 d . . .
C36 C 0.7982(6) 1.1904(6) 0.5175(3) 0.0511(14) Uani 1 1 d . . .
H36A H 0.7063 1.1689 0.4935 0.077 Uiso 1 1 calc R . .
H36B H 0.7955 1.2586 0.5552 0.077 Uiso 1 1 calc R . .
H36C H 0.8422 1.1020 0.5369 0.077 Uiso 1 1 calc R . .
C39 C 0.3778(7) 0.1775(8) 0.3831(4) 0.0668(19) Uani 1 1 d . . .
H39A H 0.3080 0.1498 0.3427 0.080 Uiso 1 1 calc R A 1
H39B H 0.4663 0.1707 0.3691 0.080 Uiso 1 1 calc R A 1
C38 C 1.0188(6) 1.2941(8) 0.5022(3) 0.0620(17) Uani 1 1 d . . .
H38A H 1.0635 1.2096 0.5257 0.093 Uiso 1 1 calc R . .
H38B H 1.0154 1.3697 0.5364 0.093 Uiso 1 1 calc R . .
H38C H 1.0690 1.3282 0.4674 0.093 Uiso 1 1 calc R . .
C37 C 0.8052(6) 1.3856(6) 0.4299(3) 0.0470(13) Uani 1 1 d . . .
H37A H 0.8479 1.4127 0.3910 0.071 Uiso 1 1 calc R . .
H37B H 0.8116 1.4653 0.4628 0.071 Uiso 1 1 calc R . .
H37C H 0.7105 1.3628 0.4122 0.071 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 C39 1.771(8) . ?
Cl2 C39 1.733(9) . ?
Cl1A C39 1.771(10) . ?
Cl2A C39 1.705(9) . ?
O1 C8 1.221(5) . ?
O2 C17 1.326(6) . ?
O2 C18 1.452(6) . ?
O3 C17 1.194(5) . ?
O4 C33 1.207(5) . ?
O5 C34 1.347(5) . ?
O5 C35 1.467(5) . ?
O6 C34 1.203(5) . ?
N1 C8 1.356(5) . ?
N1 C7 1.409(5) . ?
N1 C9 1.458(5) . ?
N2 C33 1.369(5) . ?
N2 C25 1.391(5) . ?
N2 C26 1.453(5) . ?
N3 C34 1.360(5) . ?
N3 C19 1.458(5) . ?
C1 C2 1.514(5) . ?
C1 C16 1.539(6) . ?
C1 C8 1.545(5) . ?
C1 C19 1.599(5) . ?
C2 C3 1.383(6) . ?
C2 C7 1.389(6) . ?
C3 C4 1.408(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.357(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.379(6) . ?
C6 H6 0.9500 . ?
C9 C10 1.507(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C15 1.387(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.369(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.518(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(5) . ?
C19 C33 1.560(5) . ?
C20 C21 1.366(6) . ?
C20 C25 1.392(6) . ?
C21 C22 1.400(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(5) . ?
C24 H24 0.9500 . ?
C26 C27 1.511(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.393(6) . ?
C27 C32 1.400(5) . ?
C28 C29 1.387(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.383(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C35 C36 1.517(7) . ?
C35 C38 1.524(8) . ?
C35 C37 1.526(7) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
C17 O2 C18 116.6(4) . . ?
C34 O5 C35 120.6(3) . . ?
C8 N1 C7 111.2(3) . . ?
C8 N1 C9 123.5(3) . . ?
C7 N1 C9 124.7(3) . . ?
C33 N2 C25 111.9(3) . . ?
C33 N2 C26 121.8(3) . . ?
C25 N2 C26 126.3(3) . . ?
C34 N3 C19 117.9(3) . . ?
C2 C1 C16 115.6(4) . . ?
C2 C1 C8 101.7(3) . . ?
C16 C1 C8 111.9(3) . . ?
C2 C1 C19 109.7(3) . . ?
C16 C1 C19 110.1(3) . . ?
C8 C1 C19 107.4(3) . . ?
C3 C2 C7 121.2(4) . . ?
C3 C2 C1 130.4(4) . . ?
C7 C2 C1 108.4(3) . . ?
C2 C3 C4 116.9(4) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
C5 C4 C3 121.3(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 122.3(4) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C5 116.1(4) . . ?
C7 C6 H6 122.0 . . ?
C5 C6 H6 122.0 . . ?
C6 C7 C2 122.2(4) . . ?
C6 C7 N1 128.0(4) . . ?
C2 C7 N1 109.9(3) . . ?
O1 C8 N1 125.9(4) . . ?
O1 C8 C1 125.9(4) . . ?
N1 C8 C1 108.2(3) . . ?
N1 C9 C10 114.4(4) . . ?
N1 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
N1 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C15 C10 C11 118.5(4) . . ?
C15 C10 C9 121.5(4) . . ?
C11 C10 C9 119.9(4) . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C10 120.2(4) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C17 C16 C1 111.7(3) . . ?
C17 C16 H16A 109.3 . . ?
C1 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C1 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
O3 C17 O2 125.2(4) . . ?
O3 C17 C16 125.5(4) . . ?
O2 C17 C16 109.3(3) . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C20 114.2(3) . . ?
N3 C19 C33 112.8(3) . . ?
C20 C19 C33 101.8(3) . . ?
N3 C19 C1 108.4(3) . . ?
C20 C19 C1 113.1(3) . . ?
C33 C19 C1 106.1(3) . . ?
C21 C20 C25 120.6(4) . . ?
C21 C20 C19 131.1(4) . . ?
C25 C20 C19 108.0(3) . . ?
C20 C21 C22 119.4(4) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C23 119.2(4) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 117.4(4) . . ?
C23 C24 H24 121.3 . . ?
C25 C24 H24 121.3 . . ?
C24 C25 N2 127.8(4) . . ?
C24 C25 C20 121.5(4) . . ?
N2 C25 C20 110.5(3) . . ?
N2 C26 C27 114.4(3) . . ?
N2 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N2 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C32 119.0(4) . . ?
C28 C27 C26 121.1(4) . . ?
C32 C27 C26 119.8(4) . . ?
C29 C28 C27 120.1(4) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 119.2(4) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C32 C31 C30 120.7(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C27 120.3(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
O4 C33 N2 126.7(4) . . ?
O4 C33 C19 126.5(3) . . ?
N2 C33 C19 106.8(3) . . ?
O6 C34 O5 126.1(4) . . ?
O6 C34 N3 124.9(4) . . ?
O5 C34 N3 109.0(3) . . ?
O5 C35 C36 110.0(4) . . ?
O5 C35 C38 101.9(4) . . ?
C36 C35 C38 111.3(5) . . ?
O5 C35 C37 111.6(4) . . ?
C36 C35 C37 111.6(4) . . ?
C38 C35 C37 110.1(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Cl2A C39 Cl2 46.4(3) . . ?
Cl2A C39 Cl1A 113.3(4) . . ?
Cl2 C39 Cl1A 99.0(4) . . ?
Cl2A C39 Cl1 105.4(4) . . ?
Cl2 C39 Cl1 111.8(4) . . ?
Cl1A C39 Cl1 25.3(2) . . ?
Cl2A C39 H39A 68.7 . . ?
Cl2 C39 H39A 109.3 . . ?
Cl1A C39 H39A 134.5 . . ?
Cl1 C39 H39A 109.3 . . ?
Cl2A C39 H39B 143.9 . . ?
Cl2 C39 H39B 109.3 . . ?
Cl1A C39 H39B 94.7 . . ?
Cl1 C39 H39B 109.3 . . ?
H39A C39 H39B 107.9 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        73.47
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.592
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.077
_database_code_depnum_ccdc_archive 'CCDC 988539'
