# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2018

####################################################################### 
# 
# 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_ydkr
_database_code_depnum_ccdc_archive 'CCDC 1586274'
_audit_update_record             
;
2017-11-17 deposited with the CCDC.
2018-07-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H30 Cl N O'
_chemical_formula_weight         504.04

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           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'

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

_cell_length_a                   9.6998(6)
_cell_length_b                   20.0864(13)
_cell_length_c                   13.8561(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.5515(15)
_cell_angle_gamma                90.00
_cell_volume                     2574.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    11088
_cell_measurement_theta_min      5.99
_cell_measurement_theta_max      54.83

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1064
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8428
_exptl_absorpt_correction_T_max  0.9654
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS RAPID'
_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            24938
_diffrn_reflns_av_R_equivalents  0.1070
_diffrn_reflns_av_sigmaI/netI    0.0929
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.44
_reflns_number_total             5855
_reflns_number_gt                2871
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.1243P)²+0.4964P] 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       0.032(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5855
_refine_ls_number_parameters     335
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_gt           0.0780
_refine_ls_wR_factor_ref         0.2827
_refine_ls_wR_factor_gt          0.2213
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_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 0.74743(12) 0.00978(6) -0.02843(7) 0.0776(4) Uani 1 1 d . . .
N1 N 0.9419(3) -0.28827(14) 0.4832(2) 0.0577(8) Uani 1 1 d . . .
C2 C 0.9065(3) -0.34192(17) 0.4139(3) 0.0500(9) Uani 1 1 d . . .
C3 C 0.9648(4) 0.00832(16) 0.2717(3) 0.0493(9) Uani 1 1 d . . .
H1 H 1.0601 -0.0130 0.2910 0.059 Uiso 1 1 calc R . .
C4 C 0.8979(4) -0.40685(17) 0.4494(3) 0.0527(9) Uani 1 1 d . . .
H2 H 0.9129 -0.4141 0.5181 0.063 Uiso 1 1 calc R . .
C5 C 0.8423(3) -0.04453(16) 0.2604(2) 0.0455(8) Uani 1 1 d . . .
C40 C 1.0067(3) -0.11966(17) 0.3940(3) 0.0503(9) Uani 1 1 d . . .
H3 H 1.0848 -0.0922 0.3965 0.060 Uiso 1 1 calc R . .
C6 C 1.0305(4) -0.17855(17) 0.4491(2) 0.0498(9) Uani 1 1 d . . .
H4 H 1.1231 -0.1890 0.4900 0.060 Uiso 1 1 calc R . .
C7 C 0.9322(4) -0.10568(19) 0.1298(3) 0.0584(10) Uani 1 1 d . . .
H5 H 1.0207 -0.0838 0.1447 0.070 Uiso 1 1 calc R . .
C8 C 0.8686(3) -0.10064(17) 0.3350(3) 0.0484(8) Uani 1 1 d . . .
C9 C 0.7555(4) -0.14170(19) 0.3389(3) 0.0608(10) Uani 1 1 d . . .
H6 H 0.6612 -0.1288 0.3050 0.073 Uiso 1 1 calc R . .
C10 C 0.8072(4) -0.06861(17) 0.1456(3) 0.0502(9) Uani 1 1 d . . .
C11 C 0.9296(4) 0.04054(17) 0.1637(3) 0.0516(9) Uani 1 1 d . . .
H7 H 1.0075 0.0325 0.1336 0.062 Uiso 1 1 calc R . .
C12 C 1.0248(4) -0.29906(17) 0.5853(3) 0.0552(9) Uani 1 1 d . . .
C13 C 0.7169(4) 0.00493(18) 0.2581(3) 0.0563(9) Uani 1 1 d . . .
H8 H 0.6323 -0.0186 0.2658 0.068 Uiso 1 1 calc R . .
C14 C 0.8674(4) -0.45974(19) 0.3836(3) 0.0591(10) Uani 1 1 d . . .
H9 H 0.8641 -0.5025 0.4085 0.071 Uiso 1 1 calc R . .
C15 C 0.7917(4) 0.00315(17) 0.1063(3) 0.0519(9) Uani 1 1 d . . .
C16 C 0.9180(4) -0.22163(17) 0.4437(3) 0.0507(9) Uani 1 1 d . . .
C17 C 0.9252(5) -0.1676(2) 0.0962(3) 0.0714(11) Uani 1 1 d . . .
H10 H 1.0080 -0.1875 0.0889 0.086 Uiso 1 1 calc R . .
O1 O 0.7850(5) -0.26451(17) 0.0454(3) 0.1150(13) Uani 1 1 d . . .
C19 C 0.8414(4) -0.4503(2) 0.2799(3) 0.0653(11) Uani 1 1 d . . .
H11 H 0.8216 -0.4863 0.2356 0.078 Uiso 1 1 calc R . .
C20 C 0.8783(4) -0.33256(19) 0.3098(3) 0.0560(9) Uani 1 1 d . . .
H12 H 0.8816 -0.2899 0.2844 0.067 Uiso 1 1 calc R . .
C21 C 0.8456(4) -0.3862(2) 0.2444(3) 0.0643(11) Uani 1 1 d . . .
H13 H 0.8261 -0.3790 0.1753 0.077 Uiso 1 1 calc R . .
C22 C 0.6618(5) -0.1693(2) 0.0741(3) 0.0743(13) Uani 1 1 d . . .
H14 H 0.5721 -0.1901 0.0521 0.089 Uiso 1 1 calc R . .
C23 C 0.7780(4) -0.2011(2) 0.3915(3) 0.0633(11) Uani 1 1 d . . .
H15 H 0.6995 -0.2275 0.3920 0.076 Uiso 1 1 calc R . .
C24 C 1.1444(4) -0.3411(2) 0.6101(3) 0.0655(11) Uani 1 1 d . . .
H16 H 1.1757 -0.3597 0.5589 0.079 Uiso 1 1 calc R . .
C25 C 0.6694(4) -0.10728(19) 0.1086(3) 0.0611(10) Uani 1 1 d . . .
H17 H 0.5841 -0.0867 0.1098 0.073 Uiso 1 1 calc R . .
C26 C 0.6827(4) 0.03833(19) 0.1503(3) 0.0601(10) Uani 1 1 d . . .
H18 H 0.5830 0.0295 0.1092 0.072 Uiso 1 1 calc R . .
C27 C 0.7897(6) -0.2056(2) 0.0699(3) 0.0804(13) Uani 1 1 d . . .
C28 C 0.8819(4) 0.11377(19) 0.1528(3) 0.0682(11) Uani 1 1 d . . .
H19 H 0.8951 0.1331 0.0920 0.082 Uiso 1 1 calc R . .
H20 H 0.9372 0.1395 0.2108 0.082 Uiso 1 1 calc R . .
C29 C 0.9475(5) 0.0528(2) 0.3580(3) 0.0657(11) Uani 1 1 d . . .
H21 H 1.0069 0.0365 0.4231 0.079 Uiso 1 1 calc R . .
H22 H 0.9753 0.0983 0.3495 0.079 Uiso 1 1 calc R . .
C30 C 0.7210(5) 0.11260(19) 0.1464(4) 0.0710(12) Uani 1 1 d . . .
H23 H 0.6626 0.1327 0.0837 0.085 Uiso 1 1 calc R . .
H24 H 0.7049 0.1366 0.2028 0.085 Uiso 1 1 calc R . .
C31 C 1.2171(5) -0.3556(2) 0.7095(4) 0.0839(14) Uani 1 1 d . . .
H25 H 1.2953 -0.3847 0.7250 0.101 Uiso 1 1 calc R . .
C32 C 0.9827(5) -0.2708(2) 0.6627(3) 0.0750(12) Uani 1 1 d . . .
H26 H 0.9030 -0.2426 0.6474 0.090 Uiso 1 1 calc R . .
C33 C 1.1744(7) -0.3271(3) 0.7858(4) 0.1001(18) Uani 1 1 d . . .
H27 H 1.2239 -0.3368 0.8529 0.120 Uiso 1 1 calc R . .
C34 C 0.7873(5) 0.0490(2) 0.3503(3) 0.0760(12) Uani 1 1 d . . .
H28 H 0.7443 0.0930 0.3411 0.091 Uiso 1 1 calc R . .
H29 H 0.7748 0.0295 0.4112 0.091 Uiso 1 1 calc R . .
C35 C 1.0582(7) -0.2840(2) 0.7636(3) 0.1000(18) Uani 1 1 d . . .
H30 H 1.0306 -0.2639 0.8154 0.120 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 C15 1.789(4) . ?
N1 C2 1.415(4) . ?
N1 C12 1.417(4) . ?
N1 C16 1.438(4) . ?
C2 C20 1.398(5) . ?
C2 C4 1.405(5) . ?
C3 C29 1.542(5) . ?
C3 C5 1.565(4) . ?
C3 C11 1.571(5) . ?
C3 H1 0.9800 . ?
C4 C14 1.373(5) . ?
C4 H2 0.9300 . ?
C5 C8 1.498(4) . ?
C5 C13 1.564(4) . ?
C5 C10 1.598(5) . ?
C40 C6 1.389(5) . ?
C40 C8 1.396(4) . ?
C40 H3 0.9300 . ?
C6 C16 1.377(5) . ?
C6 H4 0.9300 . ?
C7 C17 1.322(5) . ?
C7 C10 1.494(5) . ?
C7 H5 0.9300 . ?
C8 C9 1.387(5) . ?
C9 C23 1.380(5) . ?
C9 H6 0.9300 . ?
C10 C25 1.496(5) . ?
C10 C15 1.532(5) . ?
C11 C15 1.532(5) . ?
C11 C28 1.536(5) . ?
C11 H7 0.9800 . ?
C12 C32 1.380(6) . ?
C12 C24 1.392(5) . ?
C13 C34 1.534(6) . ?
C13 C26 1.578(5) . ?
C13 H8 0.9800 . ?
C14 C19 1.395(6) . ?
C14 H9 0.9300 . ?
C15 C26 1.542(5) . ?
C16 C23 1.394(5) . ?
C17 C27 1.468(6) . ?
C17 H10 0.9300 . ?
O1 C27 1.229(5) . ?
C19 C21 1.383(6) . ?
C19 H11 0.9300 . ?
C20 C21 1.382(5) . ?
C20 H12 0.9300 . ?
C21 H13 0.9300 . ?
C22 C25 1.328(6) . ?
C22 C27 1.455(7) . ?
C22 H14 0.9300 . ?
C23 H15 0.9300 . ?
C24 C31 1.376(6) . ?
C24 H16 0.9300 . ?
C25 H17 0.9300 . ?
C26 C30 1.542(5) . ?
C26 H18 0.9800 . ?
C28 C30 1.537(6) . ?
C28 H19 0.9700 . ?
C28 H20 0.9700 . ?
C29 C34 1.528(6) . ?
C29 H21 0.9700 . ?
C29 H22 0.9700 . ?
C30 H23 0.9700 . ?
C30 H24 0.9700 . ?
C31 C33 1.372(8) . ?
C31 H25 0.9300 . ?
C32 C35 1.393(6) . ?
C32 H26 0.9300 . ?
C33 C35 1.380(8) . ?
C33 H27 0.9300 . ?
C34 H28 0.9700 . ?
C34 H29 0.9700 . ?
C35 H30 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
C2 N1 C12 120.6(3) . . ?
C2 N1 C16 118.2(3) . . ?
C12 N1 C16 120.0(3) . . ?
C20 C2 C4 118.2(3) . . ?
C20 C2 N1 122.0(3) . . ?
C4 C2 N1 119.8(3) . . ?
C29 C3 C5 102.4(3) . . ?
C29 C3 C11 117.2(3) . . ?
C5 C3 C11 104.1(2) . . ?
C29 C3 H1 110.8 . . ?
C5 C3 H1 110.8 . . ?
C11 C3 H1 110.8 . . ?
C14 C4 C2 120.6(3) . . ?
C14 C4 H2 119.7 . . ?
C2 C4 H2 119.7 . . ?
C8 C5 C13 117.5(3) . . ?
C8 C5 C3 118.4(3) . . ?
C13 C5 C3 97.7(3) . . ?
C8 C5 C10 113.6(3) . . ?
C13 C5 C10 103.9(3) . . ?
C3 C5 C10 103.4(3) . . ?
C6 C40 C8 121.8(3) . . ?
C6 C40 H3 119.1 . . ?
C8 C40 H3 119.1 . . ?
C16 C6 C40 120.5(3) . . ?
C16 C6 H4 119.8 . . ?
C40 C6 H4 119.7 . . ?
C17 C7 C10 124.2(4) . . ?
C17 C7 H5 117.9 . . ?
C10 C7 H5 117.9 . . ?
C9 C8 C40 116.4(3) . . ?
C9 C8 C5 120.2(3) . . ?
C40 C8 C5 122.9(3) . . ?
C23 C9 C8 122.2(3) . . ?
C23 C9 H6 118.9 . . ?
C8 C9 H6 118.9 . . ?
C7 C10 C25 111.8(3) . . ?
C7 C10 C15 114.5(3) . . ?
C25 C10 C15 112.6(3) . . ?
C7 C10 C5 110.9(3) . . ?
C25 C10 C5 113.5(3) . . ?
C15 C10 C5 92.2(2) . . ?
C15 C11 C28 103.2(3) . . ?
C15 C11 C3 101.4(3) . . ?
C28 C11 C3 117.4(3) . . ?
C15 C11 H7 111.3 . . ?
C28 C11 H7 111.3 . . ?
C3 C11 H7 111.3 . . ?
C32 C12 C24 118.5(4) . . ?
C32 C12 N1 120.1(3) . . ?
C24 C12 N1 121.3(4) . . ?
C34 C13 C5 101.6(3) . . ?
C34 C13 C26 117.2(3) . . ?
C5 C13 C26 103.3(3) . . ?
C34 C13 H8 111.3 . . ?
C5 C13 H8 111.3 . . ?
C26 C13 H8 111.3 . . ?
C4 C14 C19 121.0(4) . . ?
C4 C14 H9 119.5 . . ?
C19 C14 H9 119.5 . . ?
C11 C15 C10 107.5(3) . . ?
C11 C15 C26 99.5(3) . . ?
C10 C15 C26 107.2(3) . . ?
C11 C15 Cl1 113.7(3) . . ?
C10 C15 Cl1 114.1(2) . . ?
C26 C15 Cl1 113.6(2) . . ?
C6 C16 C23 118.3(3) . . ?
C6 C16 N1 122.0(3) . . ?
C23 C16 N1 119.5(3) . . ?
C7 C17 C27 121.6(4) . . ?
C7 C17 H10 119.2 . . ?
C27 C17 H10 119.2 . . ?
C21 C19 C14 118.5(4) . . ?
C21 C19 H11 120.7 . . ?
C14 C19 H11 120.7 . . ?
C21 C20 C2 120.5(3) . . ?
C21 C20 H12 119.8 . . ?
C2 C20 H12 119.8 . . ?
C20 C21 C19 121.2(4) . . ?
C20 C21 H13 119.4 . . ?
C19 C21 H13 119.4 . . ?
C25 C22 C27 121.9(4) . . ?
C25 C22 H14 119.0 . . ?
C27 C22 H14 119.0 . . ?
C9 C23 C16 120.3(3) . . ?
C9 C23 H15 119.9 . . ?
C16 C23 H15 119.9 . . ?
C31 C24 C12 120.9(4) . . ?
C31 C24 H16 119.6 . . ?
C12 C24 H16 119.6 . . ?
C22 C25 C10 123.9(4) . . ?
C22 C25 H17 118.1 . . ?
C10 C25 H17 118.1 . . ?
C15 C26 C30 103.2(3) . . ?
C15 C26 C13 101.9(3) . . ?
C30 C26 C13 117.4(3) . . ?
C15 C26 H18 111.2 . . ?
C30 C26 H18 111.2 . . ?
C13 C26 H18 111.2 . . ?
O1 C27 C22 122.2(5) . . ?
O1 C27 C17 121.7(5) . . ?
C22 C27 C17 116.1(4) . . ?
C11 C28 C30 105.2(3) . . ?
C11 C28 H19 110.7 . . ?
C30 C28 H19 110.7 . . ?
C11 C28 H20 110.7 . . ?
C30 C28 H20 110.7 . . ?
H19 C28 H20 108.8 . . ?
C34 C29 C3 105.2(3) . . ?
C34 C29 H21 110.7 . . ?
C3 C29 H21 110.7 . . ?
C34 C29 H22 110.7 . . ?
C3 C29 H22 110.7 . . ?
H21 C29 H22 108.8 . . ?
C28 C30 C26 105.3(3) . . ?
C28 C30 H23 110.7 . . ?
C26 C30 H23 110.7 . . ?
C28 C30 H24 110.7 . . ?
C26 C30 H24 110.7 . . ?
H23 C30 H24 108.8 . . ?
C33 C31 C24 120.0(5) . . ?
C33 C31 H25 120.0 . . ?
C24 C31 H25 120.0 . . ?
C12 C32 C35 120.8(4) . . ?
C12 C32 H26 119.6 . . ?
C35 C32 H26 119.6 . . ?
C31 C33 C35 120.4(4) . . ?
C31 C33 H27 119.8 . . ?
C35 C33 H27 119.8 . . ?
C29 C34 C13 106.0(3) . . ?
C29 C34 H28 110.5 . . ?
C13 C34 H28 110.5 . . ?
C29 C34 H29 110.5 . . ?
C13 C34 H29 110.5 . . ?
H28 C34 H29 108.7 . . ?
C33 C35 C32 119.3(5) . . ?
C33 C35 H30 120.3 . . ?
C32 C35 H30 120.3 . . ?

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
C12 N1 C2 C20 -154.1(4) . . . . ?
C16 N1 C2 C20 13.4(5) . . . . ?
C12 N1 C2 C4 26.5(5) . . . . ?
C16 N1 C2 C4 -166.1(3) . . . . ?
C20 C2 C4 C14 2.2(5) . . . . ?
N1 C2 C4 C14 -178.3(3) . . . . ?
C29 C3 C5 C8 -78.9(4) . . . . ?
C11 C3 C5 C8 158.5(3) . . . . ?
C29 C3 C5 C13 48.1(3) . . . . ?
C11 C3 C5 C13 -74.4(3) . . . . ?
C29 C3 C5 C10 154.5(3) . . . . ?
C11 C3 C5 C10 32.0(3) . . . . ?
C8 C40 C6 C16 2.7(5) . . . . ?
C6 C40 C8 C9 3.6(5) . . . . ?
C6 C40 C8 C5 -168.5(3) . . . . ?
C13 C5 C8 C9 51.9(5) . . . . ?
C3 C5 C8 C9 168.8(3) . . . . ?
C10 C5 C8 C9 -69.7(4) . . . . ?
C13 C5 C8 C40 -136.3(3) . . . . ?
C3 C5 C8 C40 -19.4(5) . . . . ?
C10 C5 C8 C40 102.1(4) . . . . ?
C40 C8 C9 C23 -5.2(6) . . . . ?
C5 C8 C9 C23 167.1(4) . . . . ?
C17 C7 C10 C25 -5.9(5) . . . . ?
C17 C7 C10 C15 -135.5(4) . . . . ?
C17 C7 C10 C5 121.9(4) . . . . ?
C8 C5 C10 C7 -62.6(4) . . . . ?
C13 C5 C10 C7 168.6(3) . . . . ?
C3 C5 C10 C7 67.0(3) . . . . ?
C8 C5 C10 C25 64.3(4) . . . . ?
C13 C5 C10 C25 -64.6(4) . . . . ?
C3 C5 C10 C25 -166.2(3) . . . . ?
C8 C5 C10 C15 -179.9(3) . . . . ?
C13 C5 C10 C15 51.3(3) . . . . ?
C3 C5 C10 C15 -50.3(3) . . . . ?
C29 C3 C11 C15 -111.2(3) . . . . ?
C5 C3 C11 C15 1.0(3) . . . . ?
C29 C3 C11 C28 0.4(5) . . . . ?
C5 C3 C11 C28 112.5(3) . . . . ?
C2 N1 C12 C32 -134.0(4) . . . . ?
C16 N1 C12 C32 58.7(5) . . . . ?
C2 N1 C12 C24 42.1(5) . . . . ?
C16 N1 C12 C24 -125.1(4) . . . . ?
C8 C5 C13 C34 78.4(4) . . . . ?
C3 C5 C13 C34 -49.2(3) . . . . ?
C10 C5 C13 C34 -155.1(3) . . . . ?
C8 C5 C13 C26 -159.7(3) . . . . ?
C3 C5 C13 C26 72.6(3) . . . . ?
C10 C5 C13 C26 -33.3(3) . . . . ?
C2 C4 C14 C19 -1.4(5) . . . . ?
C28 C11 C15 C10 -158.1(3) . . . . ?
C3 C11 C15 C10 -36.1(4) . . . . ?
C28 C11 C15 C26 -46.6(3) . . . . ?
C3 C11 C15 C26 75.4(3) . . . . ?
C28 C11 C15 Cl1 74.6(3) . . . . ?
C3 C11 C15 Cl1 -163.4(2) . . . . ?
C7 C10 C15 C11 -60.7(4) . . . . ?
C25 C10 C15 C11 170.1(3) . . . . ?
C5 C10 C15 C11 53.5(3) . . . . ?
C7 C10 C15 C26 -166.9(3) . . . . ?
C25 C10 C15 C26 63.9(4) . . . . ?
C5 C10 C15 C26 -52.7(3) . . . . ?
C7 C10 C15 Cl1 66.3(3) . . . . ?
C25 C10 C15 Cl1 -62.9(4) . . . . ?
C5 C10 C15 Cl1 -179.5(2) . . . . ?
C40 C6 C16 C23 -7.4(5) . . . . ?
C40 C6 C16 N1 167.7(3) . . . . ?
C2 N1 C16 C6 -112.9(4) . . . . ?
C12 N1 C16 C6 54.6(5) . . . . ?
C2 N1 C16 C23 62.1(5) . . . . ?
C12 N1 C16 C23 -130.3(4) . . . . ?
C10 C7 C17 C27 0.6(6) . . . . ?
C4 C14 C19 C21 -0.5(6) . . . . ?
C4 C2 C20 C21 -1.2(5) . . . . ?
N1 C2 C20 C21 179.3(3) . . . . ?
C2 C20 C21 C19 -0.7(6) . . . . ?
C14 C19 C21 C20 1.6(6) . . . . ?
C8 C9 C23 C16 0.5(7) . . . . ?
C6 C16 C23 C9 5.9(6) . . . . ?
N1 C16 C23 C9 -169.3(4) . . . . ?
C32 C12 C24 C31 1.6(6) . . . . ?
N1 C12 C24 C31 -174.6(4) . . . . ?
C27 C22 C25 C10 0.3(6) . . . . ?
C7 C10 C25 C22 5.5(5) . . . . ?
C15 C10 C25 C22 136.0(4) . . . . ?
C5 C10 C25 C22 -120.9(4) . . . . ?
C11 C15 C26 C30 45.3(3) . . . . ?
C10 C15 C26 C30 157.0(3) . . . . ?
Cl1 C15 C26 C30 -76.0(3) . . . . ?
C11 C15 C26 C13 -76.9(3) . . . . ?
C10 C15 C26 C13 34.8(3) . . . . ?
Cl1 C15 C26 C13 161.8(2) . . . . ?
C34 C13 C26 C15 111.1(3) . . . . ?
C5 C13 C26 C15 0.4(3) . . . . ?
C34 C13 C26 C30 -0.8(5) . . . . ?
C5 C13 C26 C30 -111.5(3) . . . . ?
C25 C22 C27 O1 174.4(5) . . . . ?
C25 C22 C27 C17 -6.0(6) . . . . ?
C7 C17 C27 O1 -174.8(5) . . . . ?
C7 C17 C27 C22 5.5(6) . . . . ?
C15 C11 C28 C30 30.4(4) . . . . ?
C3 C11 C28 C30 -80.1(4) . . . . ?
C5 C3 C29 C34 -29.1(4) . . . . ?
C11 C3 C29 C34 84.0(4) . . . . ?
C11 C28 C30 C26 -1.9(4) . . . . ?
C15 C26 C30 C28 -27.1(4) . . . . ?
C13 C26 C30 C28 84.0(4) . . . . ?
C12 C24 C31 C33 -1.8(7) . . . . ?
C24 C12 C32 C35 0.1(7) . . . . ?
N1 C12 C32 C35 176.3(4) . . . . ?
C24 C31 C33 C35 0.2(8) . . . . ?
C3 C29 C34 C13 -2.1(4) . . . . ?
C5 C13 C34 C29 32.6(4) . . . . ?
C26 C13 C34 C29 -79.0(4) . . . . ?
C31 C33 C35 C32 1.4(8) . . . . ?
C12 C32 C35 C33 -1.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.104
