# Electronic Supplementary Material (ESI) for ChemComm.
# 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_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H30 Cl N3 O'
_chemical_formula_weight         604.12

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   P2(1)2(1)2(1)

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

_cell_length_a                   12.3755(14)
_cell_length_b                   12.5125(15)
_cell_length_c                   22.536(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3489.7(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      22.93

_exptl_crystal_description       ?
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9583
_exptl_absorpt_correction_T_max  0.9747
_exptl_absorpt_process_details   sadabs

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47288
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.94
_reflns_number_total             8144
_reflns_number_gt                5829
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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)+(0.0980P)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     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(8)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         8144
_refine_ls_number_parameters     407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1593
_refine_ls_wR_factor_gt          0.1489
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.006

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.034 0.250 0.500 240 83 ' '
2 0.026 0.750 1.000 240 83 ' '
_platon_squeeze_details          ?


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 -0.34085(7) -0.01599(7) -0.27484(4) 0.0916(3) Uani 1 1 d . . .
O1 O -0.33444(13) -0.27881(13) -0.44656(7) 0.0565(4) Uani 1 1 d . . .
N1 N -0.25208(13) -0.42533(18) -0.40613(9) 0.0539(5) Uani 1 1 d . . .
N2 N -0.66234(15) -0.35296(17) -0.50077(8) 0.0505(4) Uani 1 1 d . . .
H2 H -0.7187 -0.3137 -0.5057 0.061 Uiso 1 1 calc R . .
N3 N -0.76438(13) -0.39678(14) -0.35281(9) 0.0495(4) Uani 1 1 d . . .
H3 H -0.7427 -0.4587 -0.3643 0.059 Uiso 1 1 calc R . .
C1 C -0.33909(16) -0.36567(18) -0.42256(9) 0.0454(5) Uani 1 1 d . . .
C2 C -0.44217(15) -0.42838(18) -0.40582(9) 0.0423(4) Uani 1 1 d . . .
C3 C -0.39787(17) -0.53092(18) -0.38243(9) 0.0469(5) Uani 1 1 d . . .
C4 C -0.4467(2) -0.6204(2) -0.35993(12) 0.0592(6) Uani 1 1 d . . .
H4 H -0.5215 -0.6274 -0.3610 0.071 Uiso 1 1 calc R . .
C5 C -0.3830(3) -0.7007(2) -0.33537(14) 0.0755(8) Uani 1 1 d . . .
H5 H -0.4158 -0.7606 -0.3188 0.091 Uiso 1 1 calc R . .
C6 C -0.2713(3) -0.6926(3) -0.33530(15) 0.0829(9) Uani 1 1 d . . .
H6 H -0.2300 -0.7475 -0.3192 0.099 Uiso 1 1 calc R . .
C7 C -0.2214(2) -0.6051(2) -0.35847(15) 0.0773(8) Uani 1 1 d . . .
H7 H -0.1464 -0.6004 -0.3592 0.093 Uiso 1 1 calc R . .
C8 C -0.28466(18) -0.5232(2) -0.38088(10) 0.0515(5) Uani 1 1 d . . .
C9 C -0.51477(15) -0.36716(17) -0.35797(9) 0.0427(5) Uani 1 1 d . . .
H9 H -0.5542 -0.4230 -0.3365 0.051 Uiso 1 1 calc R . .
C10 C -0.60307(15) -0.30171(16) -0.39291(9) 0.0420(4) Uani 1 1 d . . .
H10 H -0.5781 -0.2281 -0.3986 0.050 Uiso 1 1 calc R . .
C11 C -0.60090(16) -0.35915(17) -0.45050(9) 0.0437(5) Uani 1 1 d . . .
C12 C -0.51982(16) -0.43002(18) -0.45799(9) 0.0453(5) Uani 1 1 d . . .
C13 C -0.52640(18) -0.4722(2) -0.51693(10) 0.0537(5) Uani 1 1 d . . .
C14 C -0.4681(2) -0.5473(3) -0.54960(12) 0.0800(9) Uani 1 1 d . . .
H14 H -0.4097 -0.5836 -0.5332 0.096 Uiso 1 1 calc R . .
C15 C -0.5012(3) -0.5657(4) -0.60822(15) 0.1060(13) Uani 1 1 d . . .
H15 H -0.4616 -0.6125 -0.6317 0.127 Uiso 1 1 calc R . .
C16 C -0.5924(3) -0.5156(4) -0.63234(14) 0.0961(11) Uani 1 1 d . . .
H16 H -0.6138 -0.5323 -0.6708 0.115 Uiso 1 1 calc R . .
C17 C -0.6504(2) -0.4426(3) -0.60034(12) 0.0740(8) Uani 1 1 d . . .
H17 H -0.7099 -0.4082 -0.6168 0.089 Uiso 1 1 calc R . .
C18 C -0.61746(18) -0.4211(2) -0.54208(10) 0.0548(6) Uani 1 1 d . . .
C19 C -0.70972(16) -0.30118(18) -0.36138(10) 0.0465(5) Uani 1 1 d . . .
C20 C -0.85912(16) -0.3759(2) -0.32293(10) 0.0535(6) Uani 1 1 d . . .
C21 C -0.9380(2) -0.4453(3) -0.30287(12) 0.0699(8) Uani 1 1 d . . .
H21 H -0.9325 -0.5185 -0.3096 0.084 Uiso 1 1 calc R . .
C22 C -1.0249(2) -0.4032(4) -0.27263(14) 0.0816(10) Uani 1 1 d . . .
H22 H -1.0791 -0.4481 -0.2587 0.098 Uiso 1 1 calc R . .
C23 C -1.0315(2) -0.2960(4) -0.26314(15) 0.0952(12) Uani 1 1 d . . .
H23 H -1.0913 -0.2691 -0.2431 0.114 Uiso 1 1 calc R . .
C24 C -0.9526(2) -0.2256(3) -0.28212(16) 0.0914(10) Uani 1 1 d . . .
H24 H -0.9590 -0.1527 -0.2749 0.110 Uiso 1 1 calc R . .
C25 C -0.86301(19) -0.2664(2) -0.31238(12) 0.0627(7) Uani 1 1 d . . .
C26 C -0.7664(2) -0.2198(2) -0.33643(12) 0.0615(6) Uani 1 1 d . . .
C27 C -0.7369(3) -0.1043(2) -0.3318(2) 0.1072(14) Uani 1 1 d . . .
H27A H -0.6819 -0.0879 -0.3604 0.161 Uiso 1 1 calc R . .
H27B H -0.7103 -0.0896 -0.2926 0.161 Uiso 1 1 calc R . .
H27C H -0.7996 -0.0612 -0.3394 0.161 Uiso 1 1 calc R . .
C28 C -0.44844(17) -0.3087(2) -0.31144(10) 0.0516(5) Uani 1 1 d . . .
C29 C -0.42725(18) -0.2017(2) -0.31405(11) 0.0570(6) Uani 1 1 d . . .
H29 H -0.4550 -0.1615 -0.3452 0.068 Uiso 1 1 calc R . .
C30 C -0.36429(19) -0.1513(3) -0.27041(12) 0.0670(7) Uani 1 1 d . . .
C31 C -0.3212(2) -0.2101(3) -0.22474(13) 0.0771(9) Uani 1 1 d . . .
H31 H -0.2785 -0.1775 -0.1961 0.093 Uiso 1 1 calc R . .
C32 C -0.3423(2) -0.3191(3) -0.22197(13) 0.0825(9) Uani 1 1 d . . .
H32 H -0.3136 -0.3596 -0.1912 0.099 Uiso 1 1 calc R . .
C33 C -0.4055(2) -0.3675(3) -0.26447(11) 0.0651(7) Uani 1 1 d . . .
H33 H -0.4198 -0.4403 -0.2618 0.078 Uiso 1 1 calc R . .
C34 C -0.14066(17) -0.3929(2) -0.41809(12) 0.0622(7) Uani 1 1 d . . .
H34A H -0.0964 -0.4119 -0.3842 0.075 Uiso 1 1 calc R . .
H34B H -0.1385 -0.3158 -0.4222 0.075 Uiso 1 1 calc R . .
C35 C -0.09184(19) -0.4424(2) -0.47301(12) 0.0617(7) Uani 1 1 d . . .
C36 C 0.0069(2) -0.4089(3) -0.49140(16) 0.0820(9) Uani 1 1 d . . .
H36 H 0.0415 -0.3538 -0.4713 0.098 Uiso 1 1 calc R . .
C37 C 0.0565(3) -0.4560(3) -0.53981(19) 0.0947(11) Uani 1 1 d . . .
H37 H 0.1246 -0.4328 -0.5516 0.114 Uiso 1 1 calc R . .
C38 C 0.0073(3) -0.5348(3) -0.56984(16) 0.0953(11) Uani 1 1 d . . .
H38 H 0.0413 -0.5655 -0.6024 0.114 Uiso 1 1 calc R . .
C39 C -0.0919(4) -0.5698(4) -0.55287(17) 0.1161(15) Uani 1 1 d . . .
H39 H -0.1260 -0.6244 -0.5737 0.139 Uiso 1 1 calc R . .
C40 C -0.1409(3) -0.5240(4) -0.50508(15) 0.1063(13) Uani 1 1 d . . .
H40 H -0.2089 -0.5479 -0.4936 0.128 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 C30 1.721(3) . ?
O1 C1 1.215(3) . ?
N1 C1 1.362(3) . ?
N1 C8 1.409(3) . ?
N1 C34 1.462(3) . ?
N2 C11 1.367(3) . ?
N2 C18 1.379(3) . ?
N2 H2 0.8600 . ?
N3 C20 1.377(3) . ?
N3 C19 1.388(3) . ?
N3 H3 0.8600 . ?
C1 C2 1.545(3) . ?
C2 C3 1.492(3) . ?
C2 C12 1.519(3) . ?
C2 C9 1.599(3) . ?
C3 C4 1.370(3) . ?
C3 C8 1.405(3) . ?
C4 C5 1.393(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.361(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(4) . ?
C7 H7 0.9300 . ?
C9 C28 1.520(3) . ?
C9 C10 1.576(3) . ?
C9 H9 0.9800 . ?
C10 C11 1.484(3) . ?
C10 C19 1.499(3) . ?
C10 H10 0.9800 . ?
C11 C12 1.350(3) . ?
C12 C13 1.432(3) . ?
C13 C14 1.395(4) . ?
C13 C18 1.414(3) . ?
C14 C15 1.402(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.400(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.368(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.401(4) . ?
C17 H17 0.9300 . ?
C19 C26 1.358(3) . ?
C20 C21 1.382(3) . ?
C20 C25 1.391(4) . ?
C21 C22 1.378(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.360(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.398(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.436(4) . ?
C26 C27 1.495(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 C29 1.365(4) . ?
C28 C33 1.394(4) . ?
C29 C30 1.404(3) . ?
C29 H29 0.9300 . ?
C30 C31 1.373(4) . ?
C31 C32 1.389(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.377(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 C35 1.510(4) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.357(4) . ?
C35 C40 1.390(5) . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.342(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.359(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.362(5) . ?
C39 H39 0.9300 . ?
C40 H40 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
C1 N1 C8 111.10(17) . . ?
C1 N1 C34 122.9(2) . . ?
C8 N1 C34 125.8(2) . . ?
C11 N2 C18 107.49(18) . . ?
C11 N2 H2 126.3 . . ?
C18 N2 H2 126.3 . . ?
C20 N3 C19 108.63(19) . . ?
C20 N3 H3 125.7 . . ?
C19 N3 H3 125.7 . . ?
O1 C1 N1 125.02(19) . . ?
O1 C1 C2 127.03(19) . . ?
N1 C1 C2 107.95(18) . . ?
C3 C2 C12 119.64(19) . . ?
C3 C2 C1 102.69(16) . . ?
C12 C2 C1 109.90(17) . . ?
C3 C2 C9 112.35(17) . . ?
C12 C2 C9 99.96(15) . . ?
C1 C2 C9 112.67(17) . . ?
C4 C3 C8 119.2(2) . . ?
C4 C3 C2 132.2(2) . . ?
C8 C3 C2 108.43(19) . . ?
C3 C4 C5 119.1(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.6(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C3 121.4(2) . . ?
C7 C8 N1 128.9(2) . . ?
C3 C8 N1 109.59(19) . . ?
C28 C9 C10 117.96(18) . . ?
C28 C9 C2 113.11(15) . . ?
C10 C9 C2 107.55(15) . . ?
C28 C9 H9 105.8 . . ?
C10 C9 H9 105.8 . . ?
C2 C9 H9 105.8 . . ?
C11 C10 C19 115.64(17) . . ?
C11 C10 C9 99.94(16) . . ?
C19 C10 C9 112.08(16) . . ?
C11 C10 H10 109.6 . . ?
C19 C10 H10 109.6 . . ?
C9 C10 H10 109.6 . . ?
C12 C11 N2 110.3(2) . . ?
C12 C11 C10 116.17(18) . . ?
N2 C11 C10 133.44(19) . . ?
C11 C12 C13 108.41(19) . . ?
C11 C12 C2 111.40(19) . . ?
C13 C12 C2 139.41(19) . . ?
C14 C13 C18 120.3(2) . . ?
C14 C13 C12 135.1(2) . . ?
C18 C13 C12 104.5(2) . . ?
C13 C14 C15 117.2(3) . . ?
C13 C14 H14 121.4 . . ?
C15 C14 H14 121.4 . . ?
C16 C15 C14 121.9(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 118.0(3) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
N2 C18 C17 129.4(2) . . ?
N2 C18 C13 109.3(2) . . ?
C17 C18 C13 121.4(2) . . ?
C26 C19 N3 109.66(19) . . ?
C26 C19 C10 130.9(2) . . ?
N3 C19 C10 119.43(18) . . ?
N3 C20 C21 129.9(3) . . ?
N3 C20 C25 107.4(2) . . ?
C21 C20 C25 122.6(2) . . ?
C22 C21 C20 118.2(3) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C23 C22 C21 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C23 C24 C25 118.6(4) . . ?
C23 C24 H24 120.7 . . ?
C25 C24 H24 120.7 . . ?
C20 C25 C24 118.1(3) . . ?
C20 C25 C26 107.8(2) . . ?
C24 C25 C26 134.1(3) . . ?
C19 C26 C25 106.4(2) . . ?
C19 C26 C27 128.9(2) . . ?
C25 C26 C27 124.7(2) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 118.5(2) . . ?
C29 C28 C9 123.1(2) . . ?
C33 C28 C9 118.4(2) . . ?
C28 C29 C30 121.1(3) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 Cl1 120.4(2) . . ?
C29 C30 Cl1 119.6(2) . . ?
C30 C31 C32 119.1(3) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C28 C33 H33 119.6 . . ?
N1 C34 C35 114.5(2) . . ?
N1 C34 H34A 108.6 . . ?
C35 C34 H34A 108.6 . . ?
N1 C34 H34B 108.6 . . ?
C35 C34 H34B 108.6 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C40 117.5(3) . . ?
C36 C35 C34 119.0(3) . . ?
C40 C35 C34 123.5(2) . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C37 C38 C39 120.3(3) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C40 119.3(4) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C35 121.7(3) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 H40 119.2 . . ?

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
C8 N1 C1 O1 -178.4(2) . . . . ?
C34 N1 C1 O1 -2.8(4) . . . . ?
C8 N1 C1 C2 1.1(3) . . . . ?
C34 N1 C1 C2 176.7(2) . . . . ?
O1 C1 C2 C3 175.8(2) . . . . ?
N1 C1 C2 C3 -3.6(2) . . . . ?
O1 C1 C2 C12 47.5(3) . . . . ?
N1 C1 C2 C12 -132.01(19) . . . . ?
O1 C1 C2 C9 -63.0(3) . . . . ?
N1 C1 C2 C9 117.46(19) . . . . ?
C12 C2 C3 C4 -58.5(3) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C9 C2 C3 C4 58.1(3) . . . . ?
C12 C2 C3 C8 126.9(2) . . . . ?
C1 C2 C3 C8 4.9(2) . . . . ?
C9 C2 C3 C8 -116.4(2) . . . . ?
C8 C3 C4 C5 0.9(4) . . . . ?
C2 C3 C4 C5 -173.2(2) . . . . ?
C3 C4 C5 C6 -2.2(5) . . . . ?
C4 C5 C6 C7 1.0(5) . . . . ?
C5 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C3 -2.8(5) . . . . ?
C6 C7 C8 N1 179.1(3) . . . . ?
C4 C3 C8 C7 1.6(4) . . . . ?
C2 C3 C8 C7 177.0(2) . . . . ?
C4 C3 C8 N1 -180.0(2) . . . . ?
C2 C3 C8 N1 -4.6(3) . . . . ?
C1 N1 C8 C7 -179.6(3) . . . . ?
C34 N1 C8 C7 4.9(5) . . . . ?
C1 N1 C8 C3 2.2(3) . . . . ?
C34 N1 C8 C3 -173.3(2) . . . . ?
C3 C2 C9 C28 78.0(2) . . . . ?
C12 C2 C9 C28 -154.08(19) . . . . ?
C1 C2 C9 C28 -37.5(2) . . . . ?
C3 C2 C9 C10 -149.99(17) . . . . ?
C12 C2 C9 C10 -22.0(2) . . . . ?
C1 C2 C9 C10 94.58(19) . . . . ?
C28 C9 C10 C11 149.06(17) . . . . ?
C2 C9 C10 C11 19.71(19) . . . . ?
C28 C9 C10 C19 -87.9(2) . . . . ?
C2 C9 C10 C19 142.74(17) . . . . ?
C18 N2 C11 C12 -1.1(3) . . . . ?
C18 N2 C11 C10 175.6(2) . . . . ?
C19 C10 C11 C12 -130.5(2) . . . . ?
C9 C10 C11 C12 -10.0(2) . . . . ?
C19 C10 C11 N2 52.9(3) . . . . ?
C9 C10 C11 N2 173.4(2) . . . . ?
N2 C11 C12 C13 1.0(3) . . . . ?
C10 C11 C12 C13 -176.29(19) . . . . ?
N2 C11 C12 C2 172.89(17) . . . . ?
C10 C11 C12 C2 -4.4(3) . . . . ?
C3 C2 C12 C11 139.3(2) . . . . ?
C1 C2 C12 C11 -102.3(2) . . . . ?
C9 C2 C12 C11 16.4(2) . . . . ?
C3 C2 C12 C13 -52.6(4) . . . . ?
C1 C2 C12 C13 65.8(4) . . . . ?
C9 C2 C12 C13 -175.5(3) . . . . ?
C11 C12 C13 C14 -178.9(3) . . . . ?
C2 C12 C13 C14 12.8(6) . . . . ?
C11 C12 C13 C18 -0.6(3) . . . . ?
C2 C12 C13 C18 -168.9(3) . . . . ?
C18 C13 C14 C15 2.5(5) . . . . ?
C12 C13 C14 C15 -179.4(3) . . . . ?
C13 C14 C15 C16 -3.4(6) . . . . ?
C14 C15 C16 C17 3.0(7) . . . . ?
C15 C16 C17 C18 -1.5(6) . . . . ?
C11 N2 C18 C17 -179.6(3) . . . . ?
C11 N2 C18 C13 0.7(3) . . . . ?
C16 C17 C18 N2 -179.0(3) . . . . ?
C16 C17 C18 C13 0.6(5) . . . . ?
C14 C13 C18 N2 178.5(3) . . . . ?
C12 C13 C18 N2 -0.1(3) . . . . ?
C14 C13 C18 C17 -1.2(4) . . . . ?
C12 C13 C18 C17 -179.8(3) . . . . ?
C20 N3 C19 C26 1.3(3) . . . . ?
C20 N3 C19 C10 179.77(18) . . . . ?
C11 C10 C19 C26 -131.5(3) . . . . ?
C9 C10 C19 C26 114.9(3) . . . . ?
C11 C10 C19 N3 50.5(3) . . . . ?
C9 C10 C19 N3 -63.2(3) . . . . ?
C19 N3 C20 C21 -177.7(2) . . . . ?
C19 N3 C20 C25 -0.5(3) . . . . ?
N3 C20 C21 C22 178.6(2) . . . . ?
C25 C20 C21 C22 1.7(4) . . . . ?
C20 C21 C22 C23 -0.1(4) . . . . ?
C21 C22 C23 C24 -0.9(5) . . . . ?
C22 C23 C24 C25 0.3(6) . . . . ?
N3 C20 C25 C24 -179.8(2) . . . . ?
C21 C20 C25 C24 -2.4(4) . . . . ?
N3 C20 C25 C26 -0.5(3) . . . . ?
C21 C20 C25 C26 177.0(2) . . . . ?
C23 C24 C25 C20 1.3(5) . . . . ?
C23 C24 C25 C26 -177.8(3) . . . . ?
N3 C19 C26 C25 -1.6(3) . . . . ?
C10 C19 C26 C25 -179.8(2) . . . . ?
N3 C19 C26 C27 176.5(3) . . . . ?
C10 C19 C26 C27 -1.7(5) . . . . ?
C20 C25 C26 C19 1.3(3) . . . . ?
C24 C25 C26 C19 -179.5(3) . . . . ?
C20 C25 C26 C27 -177.0(3) . . . . ?
C24 C25 C26 C27 2.2(6) . . . . ?
C10 C9 C28 C29 -27.9(3) . . . . ?
C2 C9 C28 C29 98.8(2) . . . . ?
C10 C9 C28 C33 153.36(19) . . . . ?
C2 C9 C28 C33 -79.9(2) . . . . ?
C33 C28 C29 C30 -0.4(3) . . . . ?
C9 C28 C29 C30 -179.13(18) . . . . ?
C28 C29 C30 C31 1.2(3) . . . . ?
C28 C29 C30 Cl1 -179.21(19) . . . . ?
C29 C30 C31 C32 -1.1(4) . . . . ?
Cl1 C30 C31 C32 179.4(2) . . . . ?
C30 C31 C32 C33 0.1(4) . . . . ?
C31 C32 C33 C28 0.8(4) . . . . ?
C29 C28 C33 C32 -0.6(4) . . . . ?
C9 C28 C33 C32 178.2(2) . . . . ?
C1 N1 C34 C35 -97.0(3) . . . . ?
C8 N1 C34 C35 78.0(3) . . . . ?
N1 C34 C35 C36 173.1(2) . . . . ?
N1 C34 C35 C40 -9.3(4) . . . . ?
C40 C35 C36 C37 -0.9(5) . . . . ?
C34 C35 C36 C37 176.8(3) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C36 C37 C38 C39 -0.3(6) . . . . ?
C37 C38 C39 C40 0.1(7) . . . . ?
C38 C39 C40 C35 -0.2(7) . . . . ?
C36 C35 C40 C39 0.6(6) . . . . ?
C34 C35 C40 C39 -177.0(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.285
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 1017240'
