# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_is_erp126
_database_code_depnum_ccdc_archive 'CCDC 2169973'
loop_
_audit_author_name
_audit_author_address
'Villinger A.'
;University of Rostock
Germany
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H17 N O2 S2'
_chemical_formula_sum            'C31 H17 N O2 S2'
_chemical_formula_weight         499.57

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-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                   15.245(4)
_cell_length_b                   18.740(5)
_cell_length_c                   8.084(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.440(7)
_cell_angle_gamma                90
_cell_volume                     2271.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    3944
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      31.92

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.610
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.267
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5895
_exptl_absorpt_correction_T_max  0.7467
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21882
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.295
_diffrn_reflns_theta_max         31.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3939
_reflns_number_gt                2964
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0616P)²+1.2614P] 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_number_reflns         3939
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1265
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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 0.56458(9) 0.38773(7) 0.69358(16) 0.0171(2) Uani 1 1 d . . . . .
C2 C 0.63332(9) 0.34706(7) 0.63432(17) 0.0181(3) Uani 1 1 d . . . . .
C3 C 0.70285(10) 0.38129(7) 0.58272(17) 0.0198(3) Uani 1 1 d . . . . .
H3 H 0.7482 0.3545 0.5444 0.024 Uiso 1 1 calc R U . . .
C4 C 0.70719(9) 0.45684(7) 0.58654(17) 0.0185(3) Uani 1 1 d . . . . .
C5 C 0.74041(10) 0.58549(8) 0.58238(19) 0.0233(3) Uani 1 1 d . . . . .
H5 H 0.7640 0.6319 0.5720 0.028 Uiso 1 1 calc R U . . .
C6 C 0.66306(9) 0.57300(7) 0.63758(18) 0.0211(3) Uani 1 1 d . . . . .
H6 H 0.6265 0.6095 0.6702 0.025 Uiso 1 1 calc R U . . .
C7 C 0.64270(9) 0.49873(7) 0.64125(17) 0.0170(2) Uani 1 1 d . . . . .
C8 C 0.56839(9) 0.46418(7) 0.69513(16) 0.0162(2) Uani 1 1 d . . . . .
C9 C 0.5000 0.50106(9) 0.7500 0.0166(3) Uani 1 2 d S T P . .
H9 H 0.5000 0.5518 0.7500 0.020 Uiso 1 2 calc R U P . .
C10 C 0.63556(10) 0.26679(7) 0.63463(18) 0.0201(3) Uani 1 1 d . . . . .
C11 C 0.55723(9) 0.22423(7) 0.55466(18) 0.0189(3) Uani 1 1 d . . . . .
C12 C 0.48342(11) 0.25472(8) 0.45388(19) 0.0239(3) Uani 1 1 d . . . . .
H12 H 0.4805 0.3051 0.4404 0.029 Uiso 1 1 calc R U . . .
C13 C 0.41389(11) 0.21276(9) 0.3726(2) 0.0279(3) Uani 1 1 d . . . . .
H13 H 0.3632 0.2341 0.3052 0.033 Uiso 1 1 calc R U . . .
C14 C 0.41911(12) 0.13955(9) 0.3907(3) 0.0368(4) Uani 1 1 d . . . . .
H14 H 0.3724 0.1103 0.3335 0.044 Uiso 1 1 calc R U . . .
C15 C 0.49190(13) 0.10870(10) 0.4915(3) 0.0488(6) Uani 1 1 d . . . . .
H15 H 0.4945 0.0583 0.5047 0.059 Uiso 1 1 calc R U . . .
C16 C 0.56093(11) 0.15043(8) 0.5732(2) 0.0316(4) Uani 1 1 d . . . . .
H16 H 0.6110 0.1288 0.6421 0.038 Uiso 1 1 calc R U . . .
N1 N 0.5000 0.35145(8) 0.7500 0.0174(3) Uani 1 2 d S T P . .
O1 O 0.70575(8) 0.23708(6) 0.69226(17) 0.0345(3) Uani 1 1 d . . . . .
S1 S 0.79141(2) 0.50842(2) 0.53307(5) 0.02193(11) Uani 1 1 d . . . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 N1 1.3425(16) . ?
C1 C8 1.4338(18) . ?
C1 C2 1.4459(19) . ?
C2 C3 1.367(2) . ?
C2 C10 1.5046(19) . ?
C3 C4 1.4173(19) . ?
C3 H3 0.9500 . ?
C4 C7 1.3914(19) . ?
C4 S1 1.7237(14) . ?
C5 C6 1.355(2) . ?
C5 S1 1.7210(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.4276(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.4392(19) . ?
C8 C9 1.3889(16) . ?
C9 C8 1.3889(16) 2_656 ?
C9 H9 0.9500 . ?
C10 O1 1.2213(17) . ?
C10 C11 1.483(2) . ?
C11 C12 1.387(2) . ?
C11 C16 1.391(2) . ?
C12 C13 1.386(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.380(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
N1 C1 1.3426(16) 2_656 ?

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
N1 C1 C8 122.28(13) . . ?
N1 C1 C2 117.76(12) . . ?
C8 C1 C2 119.94(12) . . ?
C3 C2 C1 120.15(12) . . ?
C3 C2 C10 116.81(12) . . ?
C1 C2 C10 122.96(12) . . ?
C2 C3 C4 119.85(13) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C7 C4 C3 122.53(12) . . ?
C7 C4 S1 111.38(10) . . ?
C3 C4 S1 126.06(11) . . ?
C6 C5 S1 112.83(11) . . ?
C6 C5 H5 123.6 . . ?
S1 C5 H5 123.6 . . ?
C5 C6 C7 112.38(13) . . ?
C5 C6 H6 123.8 . . ?
C7 C6 H6 123.8 . . ?
C4 C7 C6 112.01(12) . . ?
C4 C7 C8 118.86(12) . . ?
C6 C7 C8 129.12(12) . . ?
C9 C8 C1 117.94(13) . . ?
C9 C8 C7 123.40(12) . . ?
C1 C8 C7 118.66(12) . . ?
C8 C9 C8 120.31(17) 2_656 . ?
C8 C9 H9 119.8 2_656 . ?
C8 C9 H9 119.8 . . ?
O1 C10 C11 120.12(13) . . ?
O1 C10 C2 118.31(13) . . ?
C11 C10 C2 121.37(12) . . ?
C12 C11 C16 119.05(14) . . ?
C12 C11 C10 122.53(13) . . ?
C16 C11 C10 118.29(13) . . ?
C13 C12 C11 120.92(14) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C14 C13 C12 119.29(16) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 120.26(16) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.50(16) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
C15 C16 C11 119.97(16) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
C1 N1 C1 119.15(16) . 2_656 ?
C5 S1 C4 91.39(7) . . ?

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
N1 C1 C2 C3 -177.01(11) . . . . ?
C8 C1 C2 C3 1.23(19) . . . . ?
N1 C1 C2 C10 -0.44(19) . . . . ?
C8 C1 C2 C10 177.80(12) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C10 C2 C3 C4 -177.13(13) . . . . ?
C2 C3 C4 C7 -0.1(2) . . . . ?
C2 C3 C4 S1 177.71(11) . . . . ?
S1 C5 C6 C7 -0.03(17) . . . . ?
C3 C4 C7 C6 178.44(13) . . . . ?
S1 C4 C7 C6 0.37(15) . . . . ?
C3 C4 C7 C8 -0.4(2) . . . . ?
S1 C4 C7 C8 -178.46(10) . . . . ?
C5 C6 C7 C4 -0.22(18) . . . . ?
C5 C6 C7 C8 178.46(13) . . . . ?
N1 C1 C8 C9 -3.08(18) . . . . ?
C2 C1 C8 C9 178.76(10) . . . . ?
N1 C1 C8 C7 176.50(10) . . . . ?
C2 C1 C8 C7 -1.66(19) . . . . ?
C4 C7 C8 C9 -179.20(11) . . . . ?
C6 C7 C8 C9 2.2(2) . . . . ?
C4 C7 C8 C1 1.25(19) . . . . ?
C6 C7 C8 C1 -177.36(13) . . . . ?
C1 C8 C9 C8 1.44(8) . . . 2_656 ?
C7 C8 C9 C8 -178.12(14) . . . 2_656 ?
C3 C2 C10 O1 44.76(19) . . . . ?
C1 C2 C10 O1 -131.92(15) . . . . ?
C3 C2 C10 C11 -130.21(14) . . . . ?
C1 C2 C10 C11 53.11(19) . . . . ?
O1 C10 C11 C12 -164.71(15) . . . . ?
C2 C10 C11 C12 10.2(2) . . . . ?
O1 C10 C11 C16 11.0(2) . . . . ?
C2 C10 C11 C16 -174.09(14) . . . . ?
C16 C11 C12 C13 0.2(2) . . . . ?
C10 C11 C12 C13 175.89(14) . . . . ?
C11 C12 C13 C14 -1.0(2) . . . . ?
C12 C13 C14 C15 1.4(3) . . . . ?
C13 C14 C15 C16 -1.0(3) . . . . ?
C14 C15 C16 C11 0.2(3) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
C10 C11 C16 C15 -175.71(17) . . . . ?
C8 C1 N1 C1 1.56(9) . . . 2_656 ?
C2 C1 N1 C1 179.76(13) . . . 2_656 ?
C6 C5 S1 C4 0.21(12) . . . . ?
C7 C4 S1 C5 -0.33(11) . . . . ?
C3 C4 S1 C5 -178.31(13) . . . . ?

_refine_diff_density_max         0.460
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_is_erp115a
_database_code_depnum_ccdc_archive 'CCDC 2169974'
loop_
_audit_author_name
_audit_author_address
'Villinger A.'
;University of Rostock
Germany
;
_audit_update_record             
;
2022-05-02 deposited with the CCDC.	2023-05-15 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H21 N O2'
_chemical_formula_sum            'C35 H21 N O2'
_chemical_formula_weight         487.53

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'

#==============================================================================

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.2154(11)
_cell_length_b                   12.0896(17)
_cell_length_c                   27.443(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.196(4)
_cell_angle_gamma                90
_cell_volume                     2379.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    4640
_cell_measurement_theta_min      2.84
_cell_measurement_theta_max      30.17

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_F_000             1016
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.084
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Apex Kappa-II-CCD-diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43760
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.251
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6308
_reflns_number_gt                4437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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 Apex V7.51A'
_computing_cell_refinement       'Bruker Apex V7.51A'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-3v2.01 (Farrugia, 1997)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

#==============================================================================

# REFINEMENT DATA 

_refine_special_details          
;
 All H atoms were positioned geometrically and refined using a riding model, 
 with C---H = 0.98 (methyl groups), 0.99Å (methylene groups), 
 1.00Å (methine groups) or 0.95 Å (aryl CH) and with Uiso(H) = 
 1.5 times Ueq(C) (methyl groups) or with Uiso(H) = 1.2 times 
 Ueq(C) (methylene  groups, aryl CH, methine groups). Torsion angles 
 of all methyl groups were allowed to refine. 

 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 > 2σ(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     
'w=1/[σ²(Fo²)+(0.0626P)²+0.9126P] 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_number_reflns         6308
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1252
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

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
O1 O 0.8660(2) 0.50347(12) 0.29985(5) 0.0364(3) Uani 1 1 d . . . . .
O2 O 0.40174(18) 0.14250(12) 0.40496(5) 0.0328(3) Uani 1 1 d . . . . .
N1 N 0.69441(19) 0.38345(11) 0.41792(5) 0.0187(3) Uani 1 1 d . . . . .
C1 C 0.7254(2) 0.49328(13) 0.41854(6) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.7385(2) 0.54788(13) 0.37221(6) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.7695(2) 0.65839(13) 0.37128(6) 0.0204(3) Uani 1 1 d . . . . .
H3 H 0.7805 0.6929 0.3406 0.024 Uiso 1 1 calc R U . . .
C4 C 0.7865(2) 0.72548(13) 0.41460(6) 0.0194(3) Uani 1 1 d . . . . .
C5 C 0.8181(2) 0.83999(14) 0.41165(6) 0.0226(3) Uani 1 1 d . . . . .
H5 H 0.8238 0.8737 0.3806 0.027 Uiso 1 1 calc R U . . .
C6 C 0.8409(2) 0.90320(14) 0.45327(6) 0.0235(4) Uani 1 1 d . . . . .
H6 H 0.8641 0.9803 0.4510 0.028 Uiso 1 1 calc R U . . .
C7 C 0.8298(2) 0.85437(13) 0.49902(6) 0.0225(3) Uani 1 1 d . . . . .
H7 H 0.8430 0.8988 0.5277 0.027 Uiso 1 1 calc R U . . .
C8 C 0.8000(2) 0.74220(14) 0.50275(6) 0.0210(3) Uani 1 1 d . . . . .
H8 H 0.7934 0.7100 0.5341 0.025 Uiso 1 1 calc R U . . .
C9 C 0.7793(2) 0.67488(13) 0.46083(6) 0.0173(3) Uani 1 1 d . . . . .
C10 C 0.7516(2) 0.55569(13) 0.46270(5) 0.0169(3) Uani 1 1 d . . . . .
C11 C 0.7545(2) 0.49735(13) 0.50650(6) 0.0177(3) Uani 1 1 d . . . . .
H11 H 0.7756 0.5362 0.5367 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7273(2) 0.38352(13) 0.50705(5) 0.0164(3) Uani 1 1 d . . . . .
C13 C 0.7303(2) 0.31830(13) 0.55189(5) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.7734(2) 0.36414(14) 0.59880(6) 0.0208(3) Uani 1 1 d . . . . .
H14 H 0.8034 0.4405 0.6020 0.025 Uiso 1 1 calc R U . . .
C15 C 0.7727(2) 0.29969(15) 0.64031(6) 0.0244(4) Uani 1 1 d . . . . .
H15 H 0.8013 0.3320 0.6718 0.029 Uiso 1 1 calc R U . . .
C16 C 0.7302(3) 0.18714(15) 0.63627(6) 0.0262(4) Uani 1 1 d . . . . .
H16 H 0.7293 0.1432 0.6650 0.031 Uiso 1 1 calc R U . . .
C17 C 0.6896(2) 0.13997(14) 0.59092(6) 0.0230(3) Uani 1 1 d . . . . .
H17 H 0.6618 0.0632 0.5884 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6889(2) 0.20426(13) 0.54815(6) 0.0186(3) Uani 1 1 d . . . . .
C19 C 0.6429(2) 0.15584(13) 0.50061(6) 0.0198(3) Uani 1 1 d . . . . .
H19 H 0.6100 0.0798 0.4985 0.024 Uiso 1 1 calc R U . . .
C20 C 0.6445(2) 0.21431(13) 0.45874(6) 0.0182(3) Uani 1 1 d . . . . .
C21 C 0.6917(2) 0.33008(13) 0.46077(5) 0.0169(3) Uani 1 1 d . . . . .
C22 C 0.7398(2) 0.48508(14) 0.32481(6) 0.0216(3) Uani 1 1 d . . . . .
C23 C 0.5872(2) 0.40751(13) 0.30729(5) 0.0198(3) Uani 1 1 d . . . . .
C24 C 0.6163(3) 0.33290(15) 0.26994(6) 0.0254(4) Uani 1 1 d . . . . .
H24 H 0.7340 0.3297 0.2575 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4736(3) 0.26383(15) 0.25110(6) 0.0302(4) Uani 1 1 d . . . . .
H25 H 0.4942 0.2126 0.2260 0.036 Uiso 1 1 calc R U . . .
C26 C 0.3008(3) 0.26877(15) 0.26854(6) 0.0297(4) Uani 1 1 d . . . . .
H26 H 0.2029 0.2217 0.2552 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2708(3) 0.34285(15) 0.30575(6) 0.0278(4) Uani 1 1 d . . . . .
H27 H 0.1524 0.3465 0.3178 0.033 Uiso 1 1 calc R U . . .
C28 C 0.4142(2) 0.41113(14) 0.32506(6) 0.0238(4) Uani 1 1 d . . . . .
H28 H 0.3941 0.4610 0.3507 0.029 Uiso 1 1 calc R U . . .
C29 C 0.5682(2) 0.16243(13) 0.41070(6) 0.0192(3) Uani 1 1 d . . . . .
C30 C 0.6917(2) 0.13008(13) 0.37333(6) 0.0190(3) Uani 1 1 d . . . . .
C31 C 0.6145(2) 0.06985(14) 0.33269(6) 0.0231(3) Uani 1 1 d . . . . .
H31 H 0.4850 0.0535 0.3289 0.028 Uiso 1 1 calc R U . . .
C32 C 0.7263(3) 0.03399(15) 0.29793(6) 0.0278(4) Uani 1 1 d . . . . .
H32 H 0.6734 -0.0066 0.2702 0.033 Uiso 1 1 calc R U . . .
C33 C 0.9150(3) 0.05723(15) 0.30355(6) 0.0285(4) Uani 1 1 d . . . . .
H33 H 0.9914 0.0322 0.2797 0.034 Uiso 1 1 calc R U . . .
C34 C 0.9939(3) 0.11695(15) 0.34390(6) 0.0271(4) Uani 1 1 d . . . . .
H34 H 1.1236 0.1327 0.3477 0.033 Uiso 1 1 calc R U . . .
C35 C 0.8814(2) 0.15339(14) 0.37862(6) 0.0222(3) Uani 1 1 d . . . . .
H35 H 0.9344 0.1945 0.4062 0.027 Uiso 1 1 calc R U . . .


#==============================================================================

# MOLECULAR GEOMETRY

_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 C22 1.218(2) . ?
O2 C29 1.218(2) . ?
N1 C21 1.3431(19) . ?
N1 C1 1.346(2) . ?
C1 C10 1.423(2) . ?
C1 C2 1.445(2) . ?
C2 C3 1.355(2) . ?
C2 C22 1.507(2) . ?
C3 C4 1.434(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(2) . ?
C4 C9 1.414(2) . ?
C5 C6 1.369(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.457(2) . ?
C10 C11 1.392(2) . ?
C11 C12 1.390(2) . ?
C11 H11 0.9500 . ?
C12 C21 1.423(2) . ?
C12 C13 1.460(2) . ?
C13 C14 1.405(2) . ?
C13 C18 1.412(2) . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.372(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.407(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.436(2) . ?
C19 C20 1.350(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.440(2) . ?
C20 C29 1.509(2) . ?
C22 C23 1.486(2) . ?
C23 C28 1.389(2) . ?
C23 C24 1.398(2) . ?
C24 C25 1.382(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.383(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.482(2) . ?
C30 C35 1.389(2) . ?
C30 C31 1.397(2) . ?
C31 C32 1.384(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.382(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?

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
C21 N1 C1 118.74(13) . . ?
N1 C1 C10 122.71(14) . . ?
N1 C1 C2 117.78(14) . . ?
C10 C1 C2 119.47(14) . . ?
C3 C2 C1 119.58(14) . . ?
C3 C2 C22 117.64(14) . . ?
C1 C2 C22 122.45(14) . . ?
C2 C3 C4 122.79(14) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C5 C4 C9 119.94(15) . . ?
C5 C4 C3 120.59(15) . . ?
C9 C4 C3 119.41(14) . . ?
C6 C5 C4 120.45(15) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.02(15) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.44(16) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 120.87(15) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C4 118.25(14) . . ?
C8 C9 C10 123.20(14) . . ?
C4 C9 C10 118.55(14) . . ?
C11 C10 C1 117.08(14) . . ?
C11 C10 C9 122.84(14) . . ?
C1 C10 C9 120.05(14) . . ?
C12 C11 C10 121.45(14) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C21 116.85(14) . . ?
C11 C12 C13 123.67(14) . . ?
C21 C12 C13 119.47(14) . . ?
C14 C13 C18 118.41(14) . . ?
C14 C13 C12 122.75(14) . . ?
C18 C13 C12 118.84(14) . . ?
C15 C14 C13 120.87(16) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.32(16) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.04(15) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.55(16) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.81(15) . . ?
C17 C18 C19 120.81(15) . . ?
C13 C18 C19 119.37(14) . . ?
C20 C19 C18 122.51(15) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 119.98(14) . . ?
C19 C20 C29 119.33(14) . . ?
C21 C20 C29 120.00(13) . . ?
N1 C21 C12 123.01(14) . . ?
N1 C21 C20 117.31(13) . . ?
C12 C21 C20 119.65(14) . . ?
O1 C22 C23 120.40(15) . . ?
O1 C22 C2 117.91(15) . . ?
C23 C22 C2 121.60(14) . . ?
C28 C23 C24 119.29(16) . . ?
C28 C23 C22 121.93(15) . . ?
C24 C23 C22 118.69(15) . . ?
C25 C24 C23 119.97(17) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.46(17) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C27 119.90(17) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 119.70(17) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C27 C28 C23 120.66(16) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
O2 C29 C30 121.08(15) . . ?
O2 C29 C20 117.19(14) . . ?
C30 C29 C20 121.60(14) . . ?
C35 C30 C31 119.52(15) . . ?
C35 C30 C29 122.23(14) . . ?
C31 C30 C29 118.18(15) . . ?
C32 C31 C30 120.12(17) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 120.00(16) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C32 C33 C34 120.50(16) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.44(17) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C30 120.42(16) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?

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
C21 N1 C1 C10 -1.4(2) . . . . ?
C21 N1 C1 C2 176.46(14) . . . . ?
N1 C1 C2 C3 179.97(15) . . . . ?
C10 C1 C2 C3 -2.1(2) . . . . ?
N1 C1 C2 C22 -6.8(2) . . . . ?
C10 C1 C2 C22 171.09(15) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C22 C2 C3 C4 -174.88(15) . . . . ?
C2 C3 C4 C5 -179.81(16) . . . . ?
C2 C3 C4 C9 3.0(2) . . . . ?
C9 C4 C5 C6 -0.5(3) . . . . ?
C3 C4 C5 C6 -177.68(16) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 C8 1.4(3) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C8 C9 C4 -1.1(2) . . . . ?
C7 C8 C9 C10 178.66(15) . . . . ?
C5 C4 C9 C8 1.5(2) . . . . ?
C3 C4 C9 C8 178.75(15) . . . . ?
C5 C4 C9 C10 -178.30(15) . . . . ?
C3 C4 C9 C10 -1.1(2) . . . . ?
N1 C1 C10 C11 3.5(2) . . . . ?
C2 C1 C10 C11 -174.24(14) . . . . ?
N1 C1 C10 C9 -178.28(14) . . . . ?
C2 C1 C10 C9 3.9(2) . . . . ?
C8 C9 C10 C11 -4.0(2) . . . . ?
C4 C9 C10 C11 175.75(15) . . . . ?
C8 C9 C10 C1 177.89(15) . . . . ?
C4 C9 C10 C1 -2.3(2) . . . . ?
C1 C10 C11 C12 -1.9(2) . . . . ?
C9 C10 C11 C12 179.93(14) . . . . ?
C10 C11 C12 C21 -1.5(2) . . . . ?
C10 C11 C12 C13 179.58(15) . . . . ?
C11 C12 C13 C14 -4.3(2) . . . . ?
C21 C12 C13 C14 176.81(15) . . . . ?
C11 C12 C13 C18 175.91(15) . . . . ?
C21 C12 C13 C18 -3.0(2) . . . . ?
C18 C13 C14 C15 -0.9(2) . . . . ?
C12 C13 C14 C15 179.32(16) . . . . ?
C13 C14 C15 C16 0.4(3) . . . . ?
C14 C15 C16 C17 0.3(3) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C13 0.0(3) . . . . ?
C16 C17 C18 C19 -178.72(16) . . . . ?
C14 C13 C18 C17 0.7(2) . . . . ?
C12 C13 C18 C17 -179.53(15) . . . . ?
C14 C13 C18 C19 179.45(14) . . . . ?
C12 C13 C18 C19 -0.8(2) . . . . ?
C17 C18 C19 C20 -178.58(16) . . . . ?
C13 C18 C19 C20 2.7(2) . . . . ?
C18 C19 C20 C21 -0.7(2) . . . . ?
C18 C19 C20 C29 -171.25(14) . . . . ?
C1 N1 C21 C12 -2.5(2) . . . . ?
C1 N1 C21 C20 175.48(14) . . . . ?
C11 C12 C21 N1 3.9(2) . . . . ?
C13 C12 C21 N1 -177.13(15) . . . . ?
C11 C12 C21 C20 -174.01(14) . . . . ?
C13 C12 C21 C20 4.9(2) . . . . ?
C19 C20 C21 N1 178.80(15) . . . . ?
C29 C20 C21 N1 -10.7(2) . . . . ?
C19 C20 C21 C12 -3.2(2) . . . . ?
C29 C20 C21 C12 167.34(14) . . . . ?
C3 C2 C22 O1 46.1(2) . . . . ?
C1 C2 C22 O1 -127.24(18) . . . . ?
C3 C2 C22 C23 -130.60(17) . . . . ?
C1 C2 C22 C23 56.1(2) . . . . ?
O1 C22 C23 C28 -158.09(17) . . . . ?
C2 C22 C23 C28 18.5(2) . . . . ?
O1 C22 C23 C24 18.4(2) . . . . ?
C2 C22 C23 C24 -164.99(15) . . . . ?
C28 C23 C24 C25 0.0(2) . . . . ?
C22 C23 C24 C25 -176.56(16) . . . . ?
C23 C24 C25 C26 0.8(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C28 0.0(3) . . . . ?
C26 C27 C28 C23 0.8(3) . . . . ?
C24 C23 C28 C27 -0.8(2) . . . . ?
C22 C23 C28 C27 175.66(15) . . . . ?
C19 C20 C29 O2 65.9(2) . . . . ?
C21 C20 C29 O2 -104.63(18) . . . . ?
C19 C20 C29 C30 -110.10(18) . . . . ?
C21 C20 C29 C30 79.34(19) . . . . ?
O2 C29 C30 C35 178.95(16) . . . . ?
C20 C29 C30 C35 -5.2(2) . . . . ?
O2 C29 C30 C31 -4.0(2) . . . . ?
C20 C29 C30 C31 171.91(14) . . . . ?
C35 C30 C31 C32 -0.2(2) . . . . ?
C29 C30 C31 C32 -177.33(15) . . . . ?
C30 C31 C32 C33 0.4(3) . . . . ?
C31 C32 C33 C34 -0.2(3) . . . . ?
C32 C33 C34 C35 -0.1(3) . . . . ?
C33 C34 C35 C30 0.3(3) . . . . ?
C31 C30 C35 C34 -0.2(2) . . . . ?
C29 C30 C35 C34 176.86(15) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.058

