# 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_shelx
_audit_block_doi                 10.5517/cc1jc9ck
_database_code_depnum_ccdc_archive 'CCDC 1411038'
_audit_update_record             
;
2015-07-07 deposited with the CCDC.
2015-09-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H34 Cl2 N2 O4'
_chemical_formula_weight         617.54

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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   26.271(4)
_cell_length_b                   5.9202(8)
_cell_length_c                   21.057(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.458(2)
_cell_angle_gamma                90.00
_cell_volume                     3106.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    5632
_cell_measurement_theta_min      3.3
_cell_measurement_theta_max      27.5

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9515
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'

_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  multilayer
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 5.814
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18964
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0145
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.26
_diffrn_reflns_theta_max         27.56
_reflns_number_total             6938
_reflns_number_gt                6753
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'

_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)+(0.0486P)²+1.6982P] 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   0.00(5)
_refine_ls_number_reflns         6938
_refine_ls_number_parameters     463
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0306
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      1.047
_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
O1 O 0.56997(4) 0.5877(2) 0.21285(6) 0.0307(2) Uani 1 1 d . . .
O2 O 0.21545(5) 0.36964(19) -0.27770(6) 0.0301(2) Uani 1 1 d . . .
N1 N 0.34794(4) 0.62904(19) 0.09987(5) 0.0160(2) Uani 1 1 d . . .
N2 N 0.22590(4) 0.7599(2) -0.03261(6) 0.0201(2) Uani 1 1 d . A .
C1 C 0.30406(6) 0.1192(2) 0.16802(7) 0.0213(3) Uani 1 1 d . . .
H1A H 0.2780 0.0791 0.1268 0.026 Uiso 1 1 calc R . .
C2 C 0.31739(6) -0.0337(2) 0.22060(8) 0.0236(3) Uani 1 1 d . . .
H2A H 0.3005 -0.1774 0.2152 0.028 Uiso 1 1 calc R . .
C3 C 0.35546(6) 0.0228(3) 0.28118(8) 0.0261(3) Uani 1 1 d . . .
H3A H 0.3649 -0.0823 0.3171 0.031 Uiso 1 1 calc R . .
C4 C 0.37960(6) 0.2346(3) 0.28878(8) 0.0257(3) Uani 1 1 d . . .
H4A H 0.4054 0.2744 0.3303 0.031 Uiso 1 1 calc R . .
C5 C 0.36638(6) 0.3882(2) 0.23641(7) 0.0217(3) Uani 1 1 d . . .
H5A H 0.3831 0.5324 0.2423 0.026 Uiso 1 1 calc R . .
C6 C 0.32857(5) 0.3324(2) 0.17486(7) 0.0186(3) Uani 1 1 d . . .
C7 C 0.31222(5) 0.4886(2) 0.11742(7) 0.0179(3) Uani 1 1 d . . .
C8 C 0.26215(5) 0.5245(2) 0.07250(7) 0.0191(3) Uani 1 1 d . . .
H8A H 0.2299 0.4513 0.0722 0.023 Uiso 1 1 calc R . .
C9 C 0.26741(5) 0.6908(2) 0.02666(7) 0.0179(3) Uani 1 1 d . . .
C10 C 0.32073(5) 0.7549(2) 0.04394(7) 0.0164(2) Uani 1 1 d . . .
C11 C 0.34653(5) 0.9197(2) 0.01151(6) 0.0161(2) Uani 1 1 d . . .
C12 C 0.39534(5) 0.8753(2) -0.00006(7) 0.0188(3) Uani 1 1 d . . .
H12A H 0.4130 0.7351 0.0136 0.023 Uiso 1 1 calc R . .
C13 C 0.41792(6) 1.0347(3) -0.03130(7) 0.0226(3) Uani 1 1 d . . .
H13A H 0.4513 1.0044 -0.0381 0.027 Uiso 1 1 calc R . .
C14 C 0.39190(6) 1.2388(3) -0.05278(7) 0.0232(3) Uani 1 1 d . . .
H14A H 0.4075 1.3475 -0.0742 0.028 Uiso 1 1 calc R . .
C15 C 0.34319(6) 1.2828(2) -0.04281(7) 0.0209(3) Uani 1 1 d . . .
H15A H 0.3249 1.4206 -0.0583 0.025 Uiso 1 1 calc R . .
C16 C 0.32102(5) 1.1264(2) -0.01026(7) 0.0178(3) Uani 1 1 d . . .
H16A H 0.2881 1.1598 -0.0026 0.021 Uiso 1 1 calc R . .
C17 C 0.40504(5) 0.6235(2) 0.13036(7) 0.0170(2) Uani 1 1 d . . .
C18 C 0.43168(5) 0.8089(2) 0.16554(7) 0.0176(2) Uani 1 1 d . . .
H18A H 0.4121 0.9394 0.1701 0.021 Uiso 1 1 calc R . .
C19 C 0.48743(6) 0.8034(2) 0.19427(7) 0.0208(3) Uani 1 1 d . . .
H19A H 0.5060 0.9302 0.2183 0.025 Uiso 1 1 calc R . .
C20 C 0.51543(6) 0.6110(3) 0.18736(7) 0.0218(3) Uani 1 1 d . . .
C21 C 0.48811(6) 0.4231(2) 0.15239(8) 0.0238(3) Uani 1 1 d . . .
H21A H 0.5074 0.2912 0.1483 0.029 Uiso 1 1 calc R . .
C22 C 0.43302(5) 0.4304(2) 0.12388(7) 0.0197(3) Uani 1 1 d . . .
H22A H 0.4143 0.3036 0.0999 0.024 Uiso 1 1 calc R . .
C23 C 0.59957(6) 0.7790(3) 0.24675(9) 0.0336(4) Uani 1 1 d . . .
H23A H 0.5940 0.9064 0.2156 0.050 Uiso 1 1 calc R . .
H23B H 0.6378 0.7414 0.2635 0.050 Uiso 1 1 calc R . .
H23C H 0.5871 0.8203 0.2844 0.050 Uiso 1 1 calc R . .
C24 C 0.22437(5) 0.6510(2) -0.09461(7) 0.0202(3) Uani 1 1 d . . .
C25 C 0.25048(5) 0.7485(2) -0.13632(7) 0.0222(3) Uani 1 1 d . . .
H25A H 0.2700 0.8853 -0.1236 0.027 Uiso 1 1 calc R . .
C26 C 0.24784(6) 0.6453(3) -0.19597(8) 0.0236(3) Uani 1 1 d . . .
H26A H 0.2661 0.7099 -0.2240 0.028 Uiso 1 1 calc R . .
C27 C 0.21841(6) 0.4461(2) -0.21549(8) 0.0234(3) Uani 1 1 d . . .
C28 C 0.19379(6) 0.3453(2) -0.17332(8) 0.0262(3) Uani 1 1 d . . .
H28A H 0.1749 0.2069 -0.1857 0.031 Uiso 1 1 calc R . .
C29 C 0.19692(6) 0.4485(2) -0.11283(8) 0.0241(3) Uani 1 1 d . . .
H29A H 0.1802 0.3800 -0.0838 0.029 Uiso 1 1 calc R . .
C30 C 0.18405(7) 0.1725(3) -0.30194(10) 0.0345(4) Uani 1 1 d . . .
H30A H 0.1852 0.1363 -0.3469 0.052 Uiso 1 1 calc R . .
H30B H 0.1468 0.2003 -0.3038 0.052 Uiso 1 1 calc R . .
H30C H 0.1986 0.0455 -0.2718 0.052 Uiso 1 1 calc R . .
C31 C 0.18460(6) 0.8956(3) -0.03025(12) 0.0398(5) Uani 1 1 d D . .
O3 O 0.18140(17) 0.9719(7) 0.0264(2) 0.0222(9) Uani 0.5415(15) 1 d PDU A 1
O4 O 0.11049(7) 1.1257(3) -0.07583(9) 0.0214(4) Uani 0.5415(15) 1 d PDU A 1
C32 C 0.1374(2) 0.9282(12) -0.0840(3) 0.0232(11) Uani 0.5415(15) 1 d PDU A 1
H32A H 0.1135 0.7965 -0.0876 0.028 Uiso 0.5415(15) 1 calc PR A 1
H32D H 0.1465 0.9387 -0.1262 0.028 Uiso 0.5415(15) 1 calc PR A 1
C33 C 0.06463(13) 1.1619(6) -0.13340(15) 0.0327(7) Uani 0.5415(15) 1 d PDU A 1
H33A H 0.0383 1.0383 -0.1378 0.039 Uiso 0.5415(15) 1 calc PR A 1
H33B H 0.0755 1.1649 -0.1743 0.039 Uiso 0.5415(15) 1 calc PR A 1
C34 C 0.0400(2) 1.3841(10) -0.1247(3) 0.0496(15) Uani 0.5415(15) 1 d PDU A 1
H34A H 0.0085 1.4134 -0.1638 0.074 Uiso 0.5415(15) 1 calc PR A 1
H34B H 0.0664 1.5051 -0.1203 0.074 Uiso 0.5415(15) 1 calc PR A 1
H34C H 0.0291 1.3788 -0.0843 0.074 Uiso 0.5415(15) 1 calc PR A 1
Cl1 Cl 0.02640(4) 1.03546(18) 0.01617(6) 0.0543(3) Uani 0.5415(15) 1 d PDU A 1
Cl2 Cl 0.07153(5) 1.4802(2) 0.06466(6) 0.0571(3) Uani 0.5415(15) 1 d PDU A 1
C35 C 0.08482(16) 1.1870(7) 0.06218(18) 0.0486(10) Uani 0.5415(15) 1 d PDU A 1
H35A H 0.0981 1.1273 0.1084 0.058 Uiso 0.5415(15) 1 calc PR A 1
H35B H 0.1133 1.1639 0.0412 0.058 Uiso 0.5415(15) 1 calc PR A 1
O3' O 0.14881(17) 0.9326(9) -0.0954(2) 0.0205(9) Uani 0.4585(15) 1 d PDU A 2
O4' O 0.14514(9) 1.1697(4) 0.01029(11) 0.0226(5) Uani 0.4585(15) 1 d PDU A 2
C32' C 0.1920(3) 1.0156(14) 0.0350(5) 0.0302(18) Uani 0.4585(15) 1 d PDU A 2
H32B H 0.1887 0.9124 0.0705 0.036 Uiso 0.4585(15) 1 calc PR A 2
H32C H 0.2265 1.0984 0.0508 0.036 Uiso 0.4585(15) 1 calc PR A 2
C33' C 0.12838(14) 1.2322(6) 0.06630(16) 0.0263(7) Uani 0.4585(15) 1 d PDU A 2
H33C H 0.1599 1.2439 0.1072 0.032 Uiso 0.4585(15) 1 calc PR A 2
H33D H 0.1038 1.1165 0.0740 0.032 Uiso 0.4585(15) 1 calc PR A 2
C34' C 0.10001(18) 1.4583(7) 0.05091(19) 0.0345(8) Uani 0.4585(15) 1 d PDU A 2
H34D H 0.0885 1.5052 0.0889 0.052 Uiso 0.4585(15) 1 calc PR A 2
H34E H 0.0686 1.4445 0.0108 0.052 Uiso 0.4585(15) 1 calc PR A 2
H34F H 0.1246 1.5715 0.0431 0.052 Uiso 0.4585(15) 1 calc PR A 2
Cl1' Cl 0.02257(6) 1.4342(3) -0.13783(8) 0.0460(4) Uani 0.4585(15) 1 d PDU A 2
Cl2' Cl 0.00809(5) 1.0112(2) -0.07441(8) 0.0592(4) Uani 0.4585(15) 1 d PDU A 2
C35' C 0.0355(2) 1.1402(8) -0.1332(2) 0.0477(11) Uani 0.4585(15) 1 d PDU A 2
H35C H 0.0747 1.1136 -0.1193 0.057 Uiso 0.4585(15) 1 calc PR A 2
H35D H 0.0193 1.0712 -0.1779 0.057 Uiso 0.4585(15) 1 calc PR A 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 C20 1.3687(17) . ?
O1 C23 1.430(2) . ?
O2 C27 1.365(2) . ?
O2 C30 1.427(2) . ?
N1 C10 1.3856(17) . ?
N1 C7 1.3887(17) . ?
N1 C17 1.4331(16) . ?
N2 C31 1.3636(19) . ?
N2 C9 1.4326(18) . ?
N2 C24 1.4452(19) . ?
C1 C2 1.387(2) . ?
C1 C6 1.4033(19) . ?
C1 H1A 0.9500 . ?
C2 C3 1.390(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.400(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4742(19) . ?
C7 C8 1.372(2) . ?
C8 C9 1.4155(19) . ?
C8 H8A 0.9500 . ?
C9 C10 1.3843(18) . ?
C10 C11 1.4731(18) . ?
C11 C16 1.4009(18) . ?
C11 C12 1.4037(18) . ?
C12 C13 1.3864(19) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.385(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3838(18) . ?
C17 C22 1.3891(19) . ?
C18 C19 1.3966(19) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(2) . ?
C21 C22 1.3808(19) . ?
C21 H21A 0.9500 . ?
C22 H22A 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.3891(19) . ?
C24 C25 1.399(2) . ?
C25 C26 1.378(2) . ?
C25 H25A 0.9500 . ?
C26 C27 1.399(2) . ?
C26 H26A 0.9500 . ?
C27 C28 1.388(2) . ?
C28 C29 1.391(2) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 O3 1.303(5) . ?
C31 C32 1.402(7) . ?
C31 O3' 1.413(5) . ?
C31 C32' 1.503(10) . ?
O4 C32 1.406(6) . ?
O4 C33 1.429(3) . ?
C32 H32A 0.9900 . ?
C32 H32D 0.9900 . ?
C33 C34 1.503(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 C35 1.777(4) . ?
Cl2 C35 1.775(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
O4' C33' 1.432(3) . ?
O4' C32' 1.488(8) . ?
C32' H32B 0.9900 . ?
C32' H32C 0.9900 . ?
C33' C34' 1.517(5) . ?
C33' H33C 0.9900 . ?
C33' H33D 0.9900 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
Cl1' C35' 1.770(5) . ?
Cl2' C35' 1.789(5) . ?
C35' H35C 0.9900 . ?
C35' H35D 0.9900 . ?

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
C20 O1 C23 116.88(12) . . ?
C27 O2 C30 117.73(13) . . ?
C10 N1 C7 109.76(11) . . ?
C10 N1 C17 125.32(11) . . ?
C7 N1 C17 124.52(11) . . ?
C31 N2 C9 122.10(14) . . ?
C31 N2 C24 120.06(14) . . ?
C9 N2 C24 117.09(11) . . ?
C2 C1 C6 120.90(14) . . ?
C2 C1 H1A 119.5 . . ?
C6 C1 H1A 119.5 . . ?
C1 C2 C3 120.13(14) . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 119.48(14) . . ?
C2 C3 H3A 120.3 . . ?
C4 C3 H3A 120.3 . . ?
C5 C4 C3 120.63(15) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 120.47(14) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 118.39(13) . . ?
C5 C6 C7 123.24(12) . . ?
C1 C6 C7 118.35(12) . . ?
C8 C7 N1 107.73(12) . . ?
C8 C7 C6 129.03(12) . . ?
N1 C7 C6 123.24(12) . . ?
C7 C8 C9 107.39(12) . . ?
C7 C8 H8A 126.3 . . ?
C9 C8 H8A 126.3 . . ?
C10 C9 C8 108.70(12) . . ?
C10 C9 N2 125.34(12) . . ?
C8 C9 N2 125.52(12) . . ?
C9 C10 N1 106.42(11) . . ?
C9 C10 C11 129.46(12) . . ?
N1 C10 C11 124.11(11) . . ?
C16 C11 C12 118.37(12) . . ?
C16 C11 C10 119.18(11) . . ?
C12 C11 C10 122.43(12) . . ?
C13 C12 C11 120.44(13) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 120.35(13) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C15 C14 C13 119.77(13) . . ?
C15 C14 H14A 120.1 . . ?
C13 C14 H14A 120.1 . . ?
C14 C15 C16 120.15(13) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C15 C16 C11 120.89(12) . . ?
C15 C16 H16A 119.6 . . ?
C11 C16 H16A 119.6 . . ?
C18 C17 C22 120.77(12) . . ?
C18 C17 N1 120.13(12) . . ?
C22 C17 N1 119.09(12) . . ?
C17 C18 C19 119.79(12) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 119.44(13) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
O1 C20 C19 124.43(13) . . ?
O1 C20 C21 115.15(13) . . ?
C19 C20 C21 120.43(13) . . ?
C22 C21 C20 119.76(13) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C17 119.81(13) . . ?
C21 C22 H22A 120.1 . . ?
C17 C22 H22A 120.1 . . ?
O1 C23 H23A 109.5 . . ?
O1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.85(14) . . ?
C29 C24 N2 119.87(13) . . ?
C25 C24 N2 120.28(13) . . ?
C26 C25 C24 119.74(13) . . ?
C26 C25 H25A 120.1 . . ?
C24 C25 H25A 120.1 . . ?
C25 C26 C27 120.33(14) . . ?
C25 C26 H26A 119.8 . . ?
C27 C26 H26A 119.8 . . ?
O2 C27 C28 125.11(14) . . ?
O2 C27 C26 114.83(13) . . ?
C28 C27 C26 120.04(14) . . ?
C27 C28 C29 119.50(14) . . ?
C27 C28 H28A 120.3 . . ?
C29 C28 H28A 120.3 . . ?
C24 C29 C28 120.46(14) . . ?
C24 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 N2 121.4(2) . . ?
O3 C31 C32 113.3(3) . . ?
N2 C31 C32 124.1(3) . . ?
O3 C31 O3' 128.2(3) . . ?
N2 C31 O3' 110.4(2) . . ?
C32 C31 O3' 17.9(2) . . ?
O3 C31 C32' 13.3(5) . . ?
N2 C31 C32' 115.9(3) . . ?
C32 C31 C32' 119.9(4) . . ?
O3' C31 C32' 131.9(4) . . ?
C32 O4 C33 110.0(3) . . ?
C31 C32 O4 111.4(5) . . ?
C31 C32 H32A 109.3 . . ?
O4 C32 H32A 109.3 . . ?
C31 C32 H32D 109.3 . . ?
O4 C32 H32D 109.3 . . ?
H32A C32 H32D 108.0 . . ?
O4 C33 C34 107.9(3) . . ?
O4 C33 H33A 110.1 . . ?
C34 C33 H33A 110.1 . . ?
O4 C33 H33B 110.1 . . ?
C34 C33 H33B 110.1 . . ?
H33A C33 H33B 108.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Cl2 C35 Cl1 111.5(2) . . ?
Cl2 C35 H35A 109.3 . . ?
Cl1 C35 H35A 109.3 . . ?
Cl2 C35 H35B 109.3 . . ?
Cl1 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C33' O4' C32' 107.9(5) . . ?
O4' C32' C31 96.7(5) . . ?
O4' C32' H32B 112.4 . . ?
C31 C32' H32B 112.4 . . ?
O4' C32' H32C 112.4 . . ?
C31 C32' H32C 112.4 . . ?
H32B C32' H32C 110.0 . . ?
O4' C33' C34' 108.1(3) . . ?
O4' C33' H33C 110.1 . . ?
C34' C33' H33C 110.1 . . ?
O4' C33' H33D 110.1 . . ?
C34' C33' H33D 110.1 . . ?
H33C C33' H33D 108.4 . . ?
C33' C34' H34D 109.5 . . ?
C33' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C33' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
Cl1' C35' Cl2' 110.2(3) . . ?
Cl1' C35' H35C 109.6 . . ?
Cl2' C35' H35C 109.6 . . ?
Cl1' C35' H35D 109.6 . . ?
Cl2' C35' H35D 109.6 . . ?
H35C C35' H35D 108.1 . . ?

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
C6 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C3 C4 C5 C6 -0.2(2) . . . . ?
C4 C5 C6 C1 0.8(2) . . . . ?
C4 C5 C6 C7 179.26(13) . . . . ?
C2 C1 C6 C5 -0.76(19) . . . . ?
C2 C1 C6 C7 -179.26(12) . . . . ?
C10 N1 C7 C8 0.14(15) . . . . ?
C17 N1 C7 C8 -172.96(12) . . . . ?
C10 N1 C7 C6 179.90(12) . . . . ?
C17 N1 C7 C6 6.80(19) . . . . ?
C5 C6 C7 C8 -140.42(15) . . . . ?
C1 C6 C7 C8 38.0(2) . . . . ?
C5 C6 C7 N1 39.88(19) . . . . ?
C1 C6 C7 N1 -141.70(13) . . . . ?
N1 C7 C8 C9 -0.13(15) . . . . ?
C6 C7 C8 C9 -179.87(13) . . . . ?
C7 C8 C9 C10 0.07(15) . . . . ?
C7 C8 C9 N2 172.73(12) . . . . ?
C31 N2 C9 C10 -113.19(16) . . . . ?
C24 N2 C9 C10 76.69(17) . . . . ?
C31 N2 C9 C8 75.34(19) . . . . ?
C24 N2 C9 C8 -94.78(16) . . . . ?
C8 C9 C10 N1 0.01(15) . . . . ?
N2 C9 C10 N1 -172.66(12) . . . . ?
C8 C9 C10 C11 179.26(13) . . . . ?
N2 C9 C10 C11 6.6(2) . . . . ?
C7 N1 C10 C9 -0.10(14) . . . . ?
C17 N1 C10 C9 172.94(12) . . . . ?
C7 N1 C10 C11 -179.39(12) . . . . ?
C17 N1 C10 C11 -6.36(19) . . . . ?
C9 C10 C11 C16 42.6(2) . . . . ?
N1 C10 C11 C16 -138.22(13) . . . . ?
C9 C10 C11 C12 -135.69(15) . . . . ?
N1 C10 C11 C12 43.44(19) . . . . ?
C16 C11 C12 C13 1.08(19) . . . . ?
C10 C11 C12 C13 179.42(13) . . . . ?
C11 C12 C13 C14 -1.3(2) . . . . ?
C12 C13 C14 C15 0.1(2) . . . . ?
C13 C14 C15 C16 1.4(2) . . . . ?
C14 C15 C16 C11 -1.7(2) . . . . ?
C12 C11 C16 C15 0.40(19) . . . . ?
C10 C11 C16 C15 -178.00(12) . . . . ?
C10 N1 C17 C18 71.47(17) . . . . ?
C7 N1 C17 C18 -116.49(14) . . . . ?
C10 N1 C17 C22 -108.36(15) . . . . ?
C7 N1 C17 C22 63.68(17) . . . . ?
C22 C17 C18 C19 0.8(2) . . . . ?
N1 C17 C18 C19 -179.05(12) . . . . ?
C17 C18 C19 C20 -0.3(2) . . . . ?
C23 O1 C20 C19 -2.2(2) . . . . ?
C23 O1 C20 C21 177.71(14) . . . . ?
C18 C19 C20 O1 179.41(14) . . . . ?
C18 C19 C20 C21 -0.5(2) . . . . ?
O1 C20 C21 C22 -179.11(14) . . . . ?
C19 C20 C21 C22 0.8(2) . . . . ?
C20 C21 C22 C17 -0.3(2) . . . . ?
C18 C17 C22 C21 -0.5(2) . . . . ?
N1 C17 C22 C21 179.36(13) . . . . ?
C31 N2 C24 C29 -83.86(17) . . . . ?
C9 N2 C24 C29 86.48(15) . . . . ?
C31 N2 C24 C25 96.24(16) . . . . ?
C9 N2 C24 C25 -93.43(15) . . . . ?
C29 C24 C25 C26 1.4(2) . . . . ?
N2 C24 C25 C26 -178.72(12) . . . . ?
C24 C25 C26 C27 1.2(2) . . . . ?
C30 O2 C27 C28 0.9(2) . . . . ?
C30 O2 C27 C26 -177.31(13) . . . . ?
C25 C26 C27 O2 175.23(13) . . . . ?
C25 C26 C27 C28 -3.1(2) . . . . ?
O2 C27 C28 C29 -175.68(13) . . . . ?
C26 C27 C28 C29 2.4(2) . . . . ?
C25 C24 C29 C28 -2.0(2) . . . . ?
N2 C24 C29 C28 178.09(13) . . . . ?
C27 C28 C29 C24 0.1(2) . . . . ?
C9 N2 C31 O3 1.0(3) . . . . ?
C24 N2 C31 O3 170.9(3) . . . . ?
C9 N2 C31 C32 -165.5(3) . . . . ?
C24 N2 C31 C32 4.3(4) . . . . ?
C9 N2 C31 O3' -178.5(2) . . . . ?
C24 N2 C31 O3' -8.7(3) . . . . ?
C9 N2 C31 C32' 14.9(5) . . . . ?
C24 N2 C31 C32' -175.3(4) . . . . ?
O3 C31 C32 O4 31.8(5) . . . . ?
N2 C31 C32 O4 -160.7(2) . . . . ?
O3' C31 C32 O4 -117.5(17) . . . . ?
C32' C31 C32 O4 18.9(7) . . . . ?
C33 O4 C32 C31 176.2(3) . . . . ?
C32 O4 C33 C34 -175.3(4) . . . . ?
C33' O4' C32' C31 154.6(4) . . . . ?
O3 C31 C32' O4' -73.5(19) . . . . ?
N2 C31 C32' O4' 169.3(3) . . . . ?
C32 C31 C32' O4' -10.3(7) . . . . ?
O3' C31 C32' O4' 6.2(8) . . . . ?
C32' O4' C33' C34' 154.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.56
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.036
