# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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 
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data_161012A1
_database_code_depnum_ccdc_archive 'CCDC 1517520'
_audit_update_record             
;
2016-11-16 deposited with the CCDC.
2016-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H31 Cl N2 O'
_chemical_formula_weight         519.06

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   9.9447(18)
_cell_length_b                   9.7882(17)
_cell_length_c                   14.404(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.979(4)
_cell_angle_gamma                90
_cell_volume                     1380.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2582
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.17

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             548
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.168
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7936
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.435
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             5055
_reflns_number_gt                4013
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.861
_reflns_Friedel_fraction_max     0.973
_reflns_Friedel_fraction_full    0.974

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+0.0058P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_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 x determined using 1578 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.99(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5055
_refine_ls_number_parameters     344
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1408
_refine_ls_wR_factor_gt          0.1273
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5997(5) 0.1844(4) 0.3081(3) 0.0527(10) Uani 1 1 d . . . . .
H1 H 0.6256 0.2535 0.2706 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4940(5) 0.2078(5) 0.3572(3) 0.0579(11) Uani 1 1 d . . . . .
H2 H 0.4479 0.2908 0.3519 0.069 Uiso 1 1 calc R U . . .
C3 C 0.4588(4) 0.1069(5) 0.4136(3) 0.0525(10) Uani 1 1 d . . . . .
C4 C 0.5241(5) -0.0189(5) 0.4213(3) 0.0571(11) Uani 1 1 d . . . . .
H4 H 0.4986 -0.0871 0.4597 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6276(5) -0.0401(4) 0.3708(3) 0.0537(10) Uani 1 1 d . . . . .
H5 H 0.6718 -0.1242 0.3751 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6676(4) 0.0607(4) 0.3135(3) 0.0422(9) Uani 1 1 d . . . . .
C7 C 0.7904(4) 0.0332(4) 0.2657(3) 0.0408(8) Uani 1 1 d . . . . .
H7 H 0.8677 0.0201 0.3172 0.049 Uiso 1 1 calc R U . . .
C8 C 0.8301(4) 0.1509(4) 0.2088(3) 0.0435(9) Uani 1 1 d . . . . .
C9 C 0.7651(4) 0.1883(4) 0.1154(3) 0.0401(8) Uani 1 1 d . . . . .
C10 C 0.6444(4) 0.1145(4) 0.0620(3) 0.0443(9) Uani 1 1 d . . . . .
H10A H 0.5684 0.1223 0.0958 0.053 Uiso 1 1 calc R U . . .
H10B H 0.6178 0.1568 0.0007 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6639(4) -0.1096(4) 0.1362(3) 0.0505(10) Uani 1 1 d . . . . .
H11A H 0.5806 -0.0814 0.1572 0.061 Uiso 1 1 calc R U . . .
H11B H 0.6538 -0.2055 0.1194 0.061 Uiso 1 1 calc R U . . .
C12 C 0.8330(4) 0.2998(4) 0.0905(3) 0.0444(9) Uani 1 1 d . . . . .
C13 C 0.9346(4) 0.2399(4) 0.2342(3) 0.0485(10) Uani 1 1 d . . . . .
C14 C 1.0419(5) 0.2546(5) 0.3189(3) 0.0674(13) Uani 1 1 d . . . . .
H14A H 1.0224 0.3328 0.3545 0.101 Uiso 1 1 calc R U . . .
H14B H 1.1290 0.2663 0.2998 0.101 Uiso 1 1 calc R U . . .
H14C H 1.0438 0.1741 0.3572 0.101 Uiso 1 1 calc R U . . .
C15 C 0.8180(4) 0.3955(4) 0.0108(3) 0.0450(9) Uani 1 1 d . . . . .
C16 C 0.8692(5) 0.5265(5) 0.0244(4) 0.0618(12) Uani 1 1 d . . . . .
H16 H 0.9186 0.5510 0.0829 0.074 Uiso 1 1 calc R U . . .
C17 C 0.8485(6) 0.6208(6) -0.0470(4) 0.0785(15) Uani 1 1 d . . . . .
H17 H 0.8845 0.7082 -0.0363 0.094 Uiso 1 1 calc R U . . .
C18 C 0.7765(6) 0.5889(5) -0.1328(4) 0.0725(14) Uani 1 1 d . . . . .
H18 H 0.7609 0.6543 -0.1803 0.087 Uiso 1 1 calc R U . . .
C19 C 0.7264(5) 0.4578(6) -0.1491(3) 0.0679(13) Uani 1 1 d . . . . .
H19 H 0.6774 0.4346 -0.2080 0.081 Uiso 1 1 calc R U . . .
C20 C 0.7489(5) 0.3609(5) -0.0782(3) 0.0567(11) Uani 1 1 d . . . . .
H20 H 0.7175 0.2721 -0.0902 0.068 Uiso 1 1 calc R U . . .
C21 C 0.5797(5) -0.0899(5) -0.0300(3) 0.0561(11) Uani 1 1 d . . . . .
H21A H 0.4871 -0.0783 -0.0186 0.067 Uiso 1 1 calc R U . . .
H21B H 0.5970 -0.1871 -0.0335 0.067 Uiso 1 1 calc R U . . .
C22 C 0.5919(4) -0.0250(4) -0.1227(3) 0.0498(10) Uani 1 1 d . . . . .
C23 C 0.7191(5) -0.0169(5) -0.1525(4) 0.0600(12) Uani 1 1 d . . . . .
H23 H 0.7975 -0.0498 -0.1144 0.072 Uiso 1 1 calc R U . . .
C24 C 0.7260(5) 0.0411(5) -0.2401(4) 0.0658(13) Uani 1 1 d . . . . .
H24 H 0.8093 0.0466 -0.2610 0.079 Uiso 1 1 calc R U . . .
C25 C 0.6096(6) 0.0900(6) -0.2951(3) 0.0736(14) Uani 1 1 d . . . . .
H25 H 0.6143 0.1290 -0.3534 0.088 Uiso 1 1 calc R U . . .
C26 C 0.4880(6) 0.0821(6) -0.2654(4) 0.0794(16) Uani 1 1 d . . . . .
H26 H 0.4100 0.1166 -0.3031 0.095 Uiso 1 1 calc R U . . .
C27 C 0.4790(5) 0.0242(5) -0.1811(4) 0.0629(12) Uani 1 1 d . . . . .
H27 H 0.3941 0.0178 -0.1626 0.076 Uiso 1 1 calc R U . . .
C28 C 0.9065(4) -0.1538(4) 0.2007(3) 0.0534(10) Uani 1 1 d . . . . .
H28A H 0.9632 -0.0814 0.1826 0.064 Uiso 1 1 calc R U . . .
H28B H 0.8919 -0.2210 0.1505 0.064 Uiso 1 1 calc R U . . .
C29 C 0.9771(4) -0.2195(5) 0.2901(3) 0.0502(10) Uani 1 1 d . . . . .
C30 C 0.9229(5) -0.3349(5) 0.3246(4) 0.0690(13) Uani 1 1 d . . . . .
H30 H 0.8444 -0.3748 0.2911 0.083 Uiso 1 1 calc R U . . .
C31 C 0.9861(8) -0.3914(7) 0.4101(5) 0.101(2) Uani 1 1 d . . . . .
H31 H 0.9498 -0.4688 0.4339 0.121 Uiso 1 1 calc R U . . .
C32 C 1.1022(8) -0.3318(10) 0.4586(4) 0.105(3) Uani 1 1 d . . . . .
H32 H 1.1450 -0.3705 0.5150 0.126 Uiso 1 1 calc R U . . .
C33 C 1.1553(7) -0.2194(10) 0.4266(5) 0.101(2) Uani 1 1 d . . . . .
H33 H 1.2331 -0.1792 0.4608 0.121 Uiso 1 1 calc R U . . .
C34 C 1.0932(5) -0.1642(6) 0.3425(4) 0.0713(14) Uani 1 1 d . . . . .
H34 H 1.1309 -0.0865 0.3201 0.086 Uiso 1 1 calc R U . . .
Cl1 Cl 0.32883(12) 0.13634(16) 0.47971(8) 0.0725(4) Uani 1 1 d . . . . .
N1 N 0.7747(3) -0.0974(3) 0.2149(2) 0.0452(8) Uani 1 1 d . . . . .
N2 N 0.6747(3) -0.0317(3) 0.0494(2) 0.0468(8) Uani 1 1 d . . . . .
O1 O 0.9376(3) 0.3328(3) 0.16349(19) 0.0498(7) Uani 1 1 d . . . . .


_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
C1 C6 1.382(5) . ?
C1 C2 1.384(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.361(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(6) . ?
C3 Cl1 1.757(4) . ?
C4 C5 1.375(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.526(5) . ?
C7 N1 1.467(5) . ?
C7 C8 1.505(5) . ?
C7 H7 0.9800 . ?
C8 C13 1.357(6) . ?
C8 C9 1.436(5) . ?
C9 C12 1.364(5) . ?
C9 C10 1.494(5) . ?
C10 N2 1.480(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.443(5) . ?
C11 N2 1.483(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O1 1.383(4) . ?
C12 C15 1.469(5) . ?
C13 O1 1.369(5) . ?
C13 C14 1.482(6) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.380(6) . ?
C15 C20 1.387(6) . ?
C16 C17 1.371(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.354(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(7) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 N2 1.467(5) . ?
C21 C22 1.502(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C27 1.369(6) . ?
C22 C23 1.407(6) . ?
C23 C24 1.396(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.353(8) . ?
C25 H25 0.9300 . ?
C26 C27 1.357(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 N1 1.468(5) . ?
C28 C29 1.500(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C34 1.376(7) . ?
C29 C30 1.381(7) . ?
C30 C31 1.396(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.337(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.372(8) . ?
C33 H33 0.9300 . ?
C34 H34 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
C6 C1 C2 121.5(4) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.7(4) . . ?
C2 C3 Cl1 119.6(3) . . ?
C4 C3 Cl1 118.7(4) . . ?
C5 C4 C3 118.3(4) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.7(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 117.9(4) . . ?
C1 C6 C7 123.4(3) . . ?
C5 C6 C7 118.5(3) . . ?
N1 C7 C8 114.2(3) . . ?
N1 C7 C6 110.8(3) . . ?
C8 C7 C6 114.6(3) . . ?
N1 C7 H7 105.4 . . ?
C8 C7 H7 105.4 . . ?
C6 C7 H7 105.4 . . ?
C13 C8 C9 106.7(3) . . ?
C13 C8 C7 127.3(3) . . ?
C9 C8 C7 126.0(3) . . ?
C12 C9 C8 106.7(3) . . ?
C12 C9 C10 129.9(3) . . ?
C8 C9 C10 123.3(3) . . ?
N2 C10 C9 111.6(3) . . ?
N2 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N2 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N1 C11 N2 117.5(3) . . ?
N1 C11 H11A 107.9 . . ?
N2 C11 H11A 107.9 . . ?
N1 C11 H11B 107.9 . . ?
N2 C11 H11B 107.9 . . ?
H11A C11 H11B 107.2 . . ?
C9 C12 O1 109.2(3) . . ?
C9 C12 C15 136.7(4) . . ?
O1 C12 C15 114.0(3) . . ?
C8 C13 O1 109.9(3) . . ?
C8 C13 C14 133.8(4) . . ?
O1 C13 C14 116.3(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C20 118.0(4) . . ?
C16 C15 C12 119.8(4) . . ?
C20 C15 C12 122.2(4) . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 121.1(5) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 119.2(5) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 H18 120.4 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.4(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
N2 C21 C22 112.9(3) . . ?
N2 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C27 C22 C23 118.5(4) . . ?
C27 C22 C21 120.8(4) . . ?
C23 C22 C21 120.7(4) . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C26 C25 C24 120.6(5) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.5(5) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 121.5(5) . . ?
C26 C27 H27 119.2 . . ?
C22 C27 H27 119.2 . . ?
N1 C28 C29 109.8(3) . . ?
N1 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
N1 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C34 C29 C30 117.8(4) . . ?
C34 C29 C28 121.7(4) . . ?
C30 C29 C28 120.4(4) . . ?
C29 C30 C31 119.8(6) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C33 C32 C31 121.5(6) . . ?
C33 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C32 C33 C34 119.0(7) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C33 C34 C29 122.4(7) . . ?
C33 C34 H34 118.8 . . ?
C29 C34 H34 118.8 . . ?
C11 N1 C7 117.7(3) . . ?
C11 N1 C28 116.0(3) . . ?
C7 N1 C28 112.1(3) . . ?
C21 N2 C10 110.7(3) . . ?
C21 N2 C11 109.0(3) . . ?
C10 N2 C11 110.4(3) . . ?
C13 O1 C12 107.5(3) . . ?

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 1.4(6) . . . . ?
C1 C2 C3 C4 -1.3(7) . . . . ?
C1 C2 C3 Cl1 177.8(3) . . . . ?
C2 C3 C4 C5 0.5(7) . . . . ?
Cl1 C3 C4 C5 -178.7(3) . . . . ?
C3 C4 C5 C6 0.4(7) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C2 C1 C6 C7 -176.0(4) . . . . ?
C4 C5 C6 C1 -0.3(6) . . . . ?
C4 C5 C6 C7 175.4(4) . . . . ?
C1 C6 C7 N1 -132.9(4) . . . . ?
C5 C6 C7 N1 51.7(4) . . . . ?
C1 C6 C7 C8 -1.8(5) . . . . ?
C5 C6 C7 C8 -177.2(4) . . . . ?
N1 C7 C8 C13 -128.9(4) . . . . ?
C6 C7 C8 C13 101.7(5) . . . . ?
N1 C7 C8 C9 49.7(5) . . . . ?
C6 C7 C8 C9 -79.7(5) . . . . ?
C13 C8 C9 C12 -1.0(4) . . . . ?
C7 C8 C9 C12 -179.9(4) . . . . ?
C13 C8 C9 C10 -179.9(4) . . . . ?
C7 C8 C9 C10 1.3(6) . . . . ?
C12 C9 C10 N2 122.6(4) . . . . ?
C8 C9 C10 N2 -58.8(5) . . . . ?
C8 C9 C12 O1 0.5(4) . . . . ?
C10 C9 C12 O1 179.2(4) . . . . ?
C8 C9 C12 C15 -174.7(4) . . . . ?
C10 C9 C12 C15 4.0(8) . . . . ?
C9 C8 C13 O1 1.2(5) . . . . ?
C7 C8 C13 O1 -180.0(4) . . . . ?
C9 C8 C13 C14 -177.8(5) . . . . ?
C7 C8 C13 C14 1.0(8) . . . . ?
C9 C12 C15 C16 153.3(5) . . . . ?
O1 C12 C15 C16 -21.7(5) . . . . ?
C9 C12 C15 C20 -24.3(7) . . . . ?
O1 C12 C15 C20 160.7(4) . . . . ?
C20 C15 C16 C17 2.2(7) . . . . ?
C12 C15 C16 C17 -175.5(5) . . . . ?
C15 C16 C17 C18 0.4(9) . . . . ?
C16 C17 C18 C19 -1.7(9) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C15 2.1(7) . . . . ?
C16 C15 C20 C19 -3.4(6) . . . . ?
C12 C15 C20 C19 174.2(4) . . . . ?
N2 C21 C22 C27 -128.5(4) . . . . ?
N2 C21 C22 C23 53.3(6) . . . . ?
C27 C22 C23 C24 0.3(7) . . . . ?
C21 C22 C23 C24 178.5(4) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C25 C26 C27 -0.8(9) . . . . ?
C25 C26 C27 C22 1.5(9) . . . . ?
C23 C22 C27 C26 -1.2(7) . . . . ?
C21 C22 C27 C26 -179.5(5) . . . . ?
N1 C28 C29 C34 -110.6(5) . . . . ?
N1 C28 C29 C30 66.2(5) . . . . ?
C34 C29 C30 C31 -0.1(7) . . . . ?
C28 C29 C30 C31 -177.1(4) . . . . ?
C29 C30 C31 C32 -0.3(8) . . . . ?
C30 C31 C32 C33 1.0(10) . . . . ?
C31 C32 C33 C34 -1.2(10) . . . . ?
C32 C33 C34 C29 0.7(9) . . . . ?
C30 C29 C34 C33 0.0(7) . . . . ?
C28 C29 C34 C33 176.9(5) . . . . ?
N2 C11 N1 C7 70.7(5) . . . . ?
N2 C11 N1 C28 -66.1(5) . . . . ?
C8 C7 N1 C11 -66.8(4) . . . . ?
C6 C7 N1 C11 64.4(4) . . . . ?
C8 C7 N1 C28 71.6(4) . . . . ?
C6 C7 N1 C28 -157.1(3) . . . . ?
C29 C28 N1 C11 -142.5(4) . . . . ?
C29 C28 N1 C7 78.4(4) . . . . ?
C22 C21 N2 C10 63.3(5) . . . . ?
C22 C21 N2 C11 -175.2(4) . . . . ?
C9 C10 N2 C21 -158.7(3) . . . . ?
C9 C10 N2 C11 80.5(4) . . . . ?
N1 C11 N2 C21 161.6(4) . . . . ?
N1 C11 N2 C10 -76.6(4) . . . . ?
C8 C13 O1 C12 -1.0(4) . . . . ?
C14 C13 O1 C12 178.3(4) . . . . ?
C9 C12 O1 C13 0.3(4) . . . . ?
C15 C12 O1 C13 176.7(3) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.185
_refine_diff_density_rms         0.043

_shelxl_version_number           2014/6

