# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_No1_sqd
_database_code_depnum_ccdc_archive 'CCDC 1944296'
loop_
_audit_author_name
_audit_author_address
'Eun Jeong Yoo'
;Kyung Hee University
South Korea
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 N2 O2 S'
_chemical_formula_sum            'C26 H24 N2 O2 S'
_chemical_formula_weight         428.53

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.6565(7)
_cell_length_b                   11.1408(9)
_cell_length_c                   12.3000(10)
_cell_angle_alpha                69.374(3)
_cell_angle_beta                 76.912(3)
_cell_angle_gamma                65.303(3)
_cell_volume                     1236.26(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    7518
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      28.10

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             452
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35044
_diffrn_reflns_av_unetI/netI     0.0539
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.103
_diffrn_reflns_theta_max         28.357
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6146
_reflns_number_gt                4265
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (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)+(0.0623P)²+0.1092P] 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         6146
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1367
_refine_ls_wR_factor_gt          0.1262
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.22436(17) 0.30283(17) 0.36964(17) 0.0421(4) Uani 1 1 d . . . . .
H1A H 0.1893 0.3582 0.4244 0.051 Uiso 1 1 calc R U . . .
H1B H 0.2159 0.3657 0.2901 0.051 Uiso 1 1 calc R U . . .
N1 N 0.14333(14) 0.21575(14) 0.39134(14) 0.0419(4) Uani 1 1 d . . . . .
C2 C 0.21442(17) 0.07932(16) 0.38272(15) 0.0376(4) Uani 1 1 d . . . . .
H2 H 0.1668 0.0183 0.4100 0.045 Uiso 1 1 calc R U . . .
C3 C 0.34592(16) 0.03360(15) 0.33758(14) 0.0325(3) Uani 1 1 d . . . . .
N2 N 0.42460(13) 0.11935(13) 0.30906(11) 0.0303(3) Uani 1 1 d . . . . .
C4 C 0.46572(16) 0.17415(15) 0.18998(13) 0.0319(3) Uani 1 1 d . . . . .
C5 C 0.44603(18) 0.13430(17) 0.10179(15) 0.0411(4) Uani 1 1 d . . . . .
H5 H 0.4002 0.0726 0.1203 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4934(2) 0.1847(2) -0.01300(16) 0.0540(5) Uani 1 1 d . . . . .
H6 H 0.4796 0.1568 -0.0717 0.065 Uiso 1 1 calc R U . . .
C7 C 0.5603(2) 0.2752(2) -0.04153(17) 0.0593(5) Uani 1 1 d . . . . .
H7 H 0.5939 0.3080 -0.1192 0.071 Uiso 1 1 calc R U . . .
C8 C 0.5777(2) 0.31757(19) 0.04515(16) 0.0498(5) Uani 1 1 d . . . . .
H8 H 0.6225 0.3804 0.0252 0.060 Uiso 1 1 calc R U . . .
C9 C 0.53057(17) 0.26966(16) 0.16096(14) 0.0365(4) Uani 1 1 d . . . . .
C10 C 0.54680(17) 0.31931(17) 0.25154(15) 0.0382(4) Uani 1 1 d . . . . .
H10 H 0.5585 0.4093 0.2237 0.046 Uiso 1 1 calc R U . . .
C11 C 0.46530(17) 0.29003(17) 0.36835(14) 0.0364(4) Uani 1 1 d . . . . .
H11 H 0.4290 0.3633 0.4077 0.044 Uiso 1 1 calc R U . . .
C12 C 0.37554(16) 0.20939(16) 0.38562(14) 0.0330(3) Uani 1 1 d . . . . .
H12 H 0.3797 0.1491 0.4672 0.040 Uiso 1 1 calc R U . . .
C13 C 0.61871(18) 0.2171(2) 0.35836(15) 0.0446(4) Uani 1 1 d . . . . .
H13A H 0.6552 0.1187 0.3637 0.054 Uiso 1 1 calc R U . . .
H13B H 0.6741 0.2442 0.3921 0.054 Uiso 1 1 calc R U . . .
S1 S -0.00880(4) 0.25520(4) 0.46758(4) 0.04272(15) Uani 1 1 d . . . . .
O1 O -0.07278(12) 0.17024(13) 0.45663(12) 0.0492(3) Uani 1 1 d . . . . .
O2 O -0.07374(13) 0.40254(12) 0.42935(13) 0.0560(4) Uani 1 1 d . . . . .
C14 C 0.02426(17) 0.20620(17) 0.61376(17) 0.0436(4) Uani 1 1 d . . . . .
C15 C 0.07282(19) 0.06698(19) 0.67625(18) 0.0508(5) Uani 1 1 d . . . . .
H15 H 0.0809 -0.0003 0.6430 0.061 Uiso 1 1 calc R U . . .
C16 C 0.1092(2) 0.0289(2) 0.7884(2) 0.0601(5) Uani 1 1 d . . . . .
H16 H 0.1430 -0.0652 0.8306 0.072 Uiso 1 1 calc R U . . .
C17 C 0.0969(2) 0.1264(2) 0.8397(2) 0.0599(5) Uani 1 1 d . . . . .
C18 C 0.0437(2) 0.2641(2) 0.7777(2) 0.0647(6) Uani 1 1 d . . . . .
H18 H 0.0304 0.3316 0.8128 0.078 Uiso 1 1 calc R U . . .
C19 C 0.0097(2) 0.3046(2) 0.6651(2) 0.0581(5) Uani 1 1 d . . . . .
H19 H -0.0233 0.3988 0.6232 0.070 Uiso 1 1 calc R U . . .
C20 C 0.1419(3) 0.0825(3) 0.9599(2) 0.0914(8) Uani 1 1 d . . . . .
H20A H 0.2340 0.0834 0.9534 0.137 Uiso 1 1 calc R U . . .
H20B H 0.1435 -0.0100 1.0010 0.137 Uiso 1 1 calc R U . . .
H20C H 0.0772 0.1459 1.0026 0.137 Uiso 1 1 calc R U . . .
C21 C 0.41967(16) -0.11039(15) 0.33250(13) 0.0318(3) Uani 1 1 d . . . . .
C22 C 0.56396(17) -0.17051(16) 0.32439(14) 0.0365(4) Uani 1 1 d . . . . .
H22 H 0.6159 -0.1160 0.3134 0.044 Uiso 1 1 calc R U . . .
C23 C 0.63184(19) -0.30908(18) 0.33231(16) 0.0451(4) Uani 1 1 d . . . . .
H23 H 0.7293 -0.3476 0.3266 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5581(2) -0.39152(18) 0.34854(16) 0.0475(4) Uani 1 1 d . . . . .
H24 H 0.6045 -0.4865 0.3568 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4161(2) -0.33272(18) 0.35243(16) 0.0474(5) Uani 1 1 d . . . . .
H25 H 0.3651 -0.3879 0.3624 0.057 Uiso 1 1 calc R U . . .
C26 C 0.34685(19) -0.19359(17) 0.34195(15) 0.0407(4) Uani 1 1 d . . . . .
H26 H 0.2499 -0.1544 0.3412 0.049 Uiso 1 1 calc R U . . .


_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 1.4734(19) . ?
C1 C12 1.522(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
N1 C2 1.418(2) . ?
N1 S1 1.6453(14) . ?
C2 C3 1.335(2) . ?
C2 H2 0.9400 . ?
C3 N2 1.4279(18) . ?
C3 C21 1.480(2) . ?
N2 C4 1.419(2) . ?
N2 C12 1.4734(19) . ?
C4 C5 1.392(2) . ?
C4 C9 1.404(2) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9400 . ?
C6 C7 1.374(3) . ?
C6 H6 0.9400 . ?
C7 C8 1.382(3) . ?
C7 H7 0.9400 . ?
C8 C9 1.389(2) . ?
C8 H8 0.9400 . ?
C9 C10 1.476(2) . ?
C10 C11 1.506(2) . ?
C10 C13 1.511(2) . ?
C10 H10 0.9900 . ?
C11 C13 1.489(2) . ?
C11 C12 1.503(2) . ?
C11 H11 0.9900 . ?
C12 H12 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
S1 O2 1.4314(12) . ?
S1 O1 1.4317(12) . ?
S1 C14 1.758(2) . ?
C14 C19 1.388(3) . ?
C14 C15 1.391(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9400 . ?
C16 C17 1.386(3) . ?
C16 H16 0.9400 . ?
C17 C18 1.379(3) . ?
C17 C20 1.507(3) . ?
C18 C19 1.380(3) . ?
C18 H18 0.9400 . ?
C19 H19 0.9400 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 C22 1.393(2) . ?
C21 C26 1.400(2) . ?
C22 C23 1.382(2) . ?
C22 H22 0.9400 . ?
C23 C24 1.379(2) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9400 . ?
C25 C26 1.382(2) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?

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 C12 108.52(12) . . ?
N1 C1 H1A 110.0 . . ?
C12 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C12 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C2 N1 C1 118.39(13) . . ?
C2 N1 S1 119.41(11) . . ?
C1 N1 S1 118.64(11) . . ?
C3 C2 N1 123.01(14) . . ?
C3 C2 H2 118.5 . . ?
N1 C2 H2 118.5 . . ?
C2 C3 N2 118.97(13) . . ?
C2 C3 C21 122.22(13) . . ?
N2 C3 C21 118.16(13) . . ?
C4 N2 C3 118.67(12) . . ?
C4 N2 C12 118.38(12) . . ?
C3 N2 C12 110.76(12) . . ?
C5 C4 C9 119.25(15) . . ?
C5 C4 N2 122.07(14) . . ?
C9 C4 N2 118.68(13) . . ?
C6 C5 C4 120.65(16) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.37(17) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 119.34(18) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C9 121.66(17) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 118.68(15) . . ?
C8 C9 C10 120.71(15) . . ?
C4 C9 C10 120.61(14) . . ?
C9 C10 C11 117.76(13) . . ?
C9 C10 C13 119.99(14) . . ?
C11 C10 C13 59.16(11) . . ?
C9 C10 H10 116.0 . . ?
C11 C10 H10 116.0 . . ?
C13 C10 H10 116.0 . . ?
C13 C11 C12 118.41(14) . . ?
C13 C11 C10 60.61(11) . . ?
C12 C11 C10 117.74(13) . . ?
C13 C11 H11 116.2 . . ?
C12 C11 H11 116.2 . . ?
C10 C11 H11 116.2 . . ?
N2 C12 C11 112.79(12) . . ?
N2 C12 C1 109.66(13) . . ?
C11 C12 C1 112.04(13) . . ?
N2 C12 H12 107.4 . . ?
C11 C12 H12 107.4 . . ?
C1 C12 H12 107.4 . . ?
C11 C13 C10 60.23(11) . . ?
C11 C13 H13A 117.7 . . ?
C10 C13 H13A 117.7 . . ?
C11 C13 H13B 117.7 . . ?
C10 C13 H13B 117.7 . . ?
H13A C13 H13B 114.9 . . ?
O2 S1 O1 120.49(8) . . ?
O2 S1 N1 106.24(7) . . ?
O1 S1 N1 106.02(7) . . ?
O2 S1 C14 107.94(9) . . ?
O1 S1 C14 108.81(8) . . ?
N1 S1 C14 106.52(8) . . ?
C19 C14 C15 119.8(2) . . ?
C19 C14 S1 120.54(16) . . ?
C15 C14 S1 119.58(14) . . ?
C16 C15 C14 119.04(18) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 118.4(2) . . ?
C18 C17 C20 120.9(2) . . ?
C16 C17 C20 120.7(2) . . ?
C17 C18 C19 121.2(2) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 120.0(2) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 117.47(14) . . ?
C22 C21 C3 121.28(13) . . ?
C26 C21 C3 121.17(14) . . ?
C23 C22 C21 121.00(15) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.72(17) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 118.96(16) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C24 C25 C26 120.96(16) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.70(16) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?

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
C12 C1 N1 C2 -20.7(2) . . . . ?
C12 C1 N1 S1 137.91(13) . . . . ?
C1 N1 C2 C3 -11.4(3) . . . . ?
S1 N1 C2 C3 -169.83(14) . . . . ?
N1 C2 C3 N2 7.6(3) . . . . ?
N1 C2 C3 C21 178.16(15) . . . . ?
C2 C3 N2 C4 -112.82(17) . . . . ?
C21 C3 N2 C4 76.25(18) . . . . ?
C2 C3 N2 C12 29.1(2) . . . . ?
C21 C3 N2 C12 -141.86(14) . . . . ?
C3 N2 C4 C5 -7.6(2) . . . . ?
C12 N2 C4 C5 -146.65(15) . . . . ?
C3 N2 C4 C9 173.55(13) . . . . ?
C12 N2 C4 C9 34.5(2) . . . . ?
C9 C4 C5 C6 1.9(2) . . . . ?
N2 C4 C5 C6 -176.86(16) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 -1.2(3) . . . . ?
C6 C7 C8 C9 0.8(3) . . . . ?
C7 C8 C9 C4 1.0(3) . . . . ?
C7 C8 C9 C10 -178.27(18) . . . . ?
C5 C4 C9 C8 -2.3(2) . . . . ?
N2 C4 C9 C8 176.51(15) . . . . ?
C5 C4 C9 C10 176.96(15) . . . . ?
N2 C4 C9 C10 -4.2(2) . . . . ?
C8 C9 C10 C11 166.00(16) . . . . ?
C4 C9 C10 C11 -13.3(2) . . . . ?
C8 C9 C10 C13 -125.42(18) . . . . ?
C4 C9 C10 C13 55.3(2) . . . . ?
C9 C10 C11 C13 110.10(17) . . . . ?
C9 C10 C11 C12 1.4(2) . . . . ?
C13 C10 C11 C12 -108.71(17) . . . . ?
C4 N2 C12 C11 -44.55(19) . . . . ?
C3 N2 C12 C11 173.44(13) . . . . ?
C4 N2 C12 C1 81.06(16) . . . . ?
C3 N2 C12 C1 -60.95(16) . . . . ?
C13 C11 C12 N2 -44.1(2) . . . . ?
C10 C11 C12 N2 25.7(2) . . . . ?
C13 C11 C12 C1 -168.42(15) . . . . ?
C10 C11 C12 C1 -98.66(18) . . . . ?
N1 C1 C12 N2 55.58(18) . . . . ?
N1 C1 C12 C11 -178.37(13) . . . . ?
C12 C11 C13 C10 107.62(16) . . . . ?
C9 C10 C13 C11 -106.36(16) . . . . ?
C2 N1 S1 O2 -161.03(14) . . . . ?
C1 N1 S1 O2 40.59(16) . . . . ?
C2 N1 S1 O1 -31.72(16) . . . . ?
C1 N1 S1 O1 169.90(13) . . . . ?
C2 N1 S1 C14 84.07(15) . . . . ?
C1 N1 S1 C14 -74.30(14) . . . . ?
O2 S1 C14 C19 -10.88(17) . . . . ?
O1 S1 C14 C19 -143.24(15) . . . . ?
N1 S1 C14 C19 102.86(16) . . . . ?
O2 S1 C14 C15 172.73(13) . . . . ?
O1 S1 C14 C15 40.37(15) . . . . ?
N1 S1 C14 C15 -73.53(15) . . . . ?
C19 C14 C15 C16 -1.6(3) . . . . ?
S1 C14 C15 C16 174.83(14) . . . . ?
C14 C15 C16 C17 0.6(3) . . . . ?
C15 C16 C17 C18 1.7(3) . . . . ?
C15 C16 C17 C20 -177.8(2) . . . . ?
C16 C17 C18 C19 -3.2(3) . . . . ?
C20 C17 C18 C19 176.3(2) . . . . ?
C17 C18 C19 C14 2.3(3) . . . . ?
C15 C14 C19 C18 0.2(3) . . . . ?
S1 C14 C19 C18 -176.21(15) . . . . ?
C2 C3 C21 C22 -157.41(16) . . . . ?
N2 C3 C21 C22 13.2(2) . . . . ?
C2 C3 C21 C26 19.1(2) . . . . ?
N2 C3 C21 C26 -170.25(14) . . . . ?
C26 C21 C22 C23 -3.7(2) . . . . ?
C3 C21 C22 C23 172.96(15) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C25 2.4(3) . . . . ?
C23 C24 C25 C26 -0.9(3) . . . . ?
C24 C25 C26 C21 -3.0(3) . . . . ?
C22 C21 C26 C25 5.2(2) . . . . ?
C3 C21 C26 C25 -171.49(15) . . . . ?

_refine_diff_density_max         0.316
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.046

# SQUEEZE RESULTS (Version =  71116)
# 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 0.000 0.500 0.000 208 48 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_PO19059O_019
_database_code_depnum_ccdc_archive 'CCDC 1944297'
loop_
_audit_author_name
_audit_author_address
'Eun Jeong Yoo'
;Kyung Hee University
South Korea
;
_audit_update_record             
;
2019-07-31 deposited with the CCDC.	2020-01-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 N2'
_chemical_formula_weight         390.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 '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 0.0066 0.0035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   9.0720(18)
_cell_length_b                   9.846(2)
_cell_length_c                   23.918(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2136.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    39160
_cell_measurement_theta_min      0.418
_cell_measurement_theta_max      33.575

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.092
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.032
_exptl_absorpt_coefficient_mu    0.073
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'HKL3000sm Scalepack'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     0.730
_diffrn_radiation_type           synchrotron
_diffrn_source                   'PLSII 2D bending magnet'
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22591
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_av_R_equivalents  0.0826
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.749
_diffrn_reflns_theta_max         33.528
_diffrn_reflns_theta_full        25.976
_diffrn_measured_fraction_theta_max 0.903
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6930
_reflns_number_gt                6231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.766
_reflns_Friedel_fraction_max     0.882
_reflns_Friedel_fraction_full    1.000

_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       'PAL BL2D-SMDC Program'
_computing_cell_refinement       HKL3000sm
_computing_data_reduction        HKL3000sm
_computing_structure_solution    SHELXS
_computing_structure_refinement  SHELXL
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1102P)²+0.0310P] 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 2394 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
_refine_ls_abs_structure_Flack    -0.2(8)
;

_chemical_absolute_configuration .
_refine_ls_number_reflns         6930
_refine_ls_number_parameters     274
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0588
_refine_ls_wR_factor_ref         0.1815
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_restrained_S_all      1.154
_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 0.2556(2) 0.6083(2) 0.47032(8) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.2059(2) 0.5180(2) 0.42937(8) 0.0324(5) Uani 1 1 d . . . . .
H2 H 0.203748 0.424440 0.437073 0.039 Uiso 1 1 calc R U . . .
C3 C 0.1599(3) 0.5645(3) 0.37763(9) 0.0418(6) Uani 1 1 d . . . . .
H3 H 0.129752 0.502296 0.350122 0.050 Uiso 1 1 calc R U . . .
C4 C 0.1582(3) 0.7016(3) 0.36629(10) 0.0487(7) Uani 1 1 d . . . . .
H4 H 0.125098 0.733028 0.331378 0.058 Uiso 1 1 calc R U . . .
C5 C 0.2057(3) 0.7932(3) 0.40662(11) 0.0470(7) Uani 1 1 d . . . . .
H5 H 0.204487 0.886908 0.399078 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2549(3) 0.7461(2) 0.45827(9) 0.0345(5) Uani 1 1 d . . . . .
H6 H 0.288136 0.808392 0.485257 0.041 Uiso 1 1 calc R U . . .
C7 C 0.3055(2) 0.5600(2) 0.52632(7) 0.0236(4) Uani 1 1 d . . . . .
H7 H 0.356946 0.627938 0.549800 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3521(2) 0.4127(2) 0.53471(7) 0.0252(4) Uani 1 1 d . . . . .
H8 H 0.348812 0.353272 0.501338 0.030 Uiso 1 1 calc R U . . .
C9 C 0.2060(2) 0.4609(2) 0.55722(8) 0.0250(4) Uani 1 1 d . . . . .
H9 H 0.118337 0.429931 0.536119 0.030 Uiso 1 1 calc R U . . .
C10 C 0.1871(2) 0.46749(19) 0.61893(8) 0.0239(4) Uani 1 1 d . . . . .
C11 C 0.0476(2) 0.4938(3) 0.64098(10) 0.0315(4) Uani 1 1 d . . . . .
H11 H -0.030387 0.515772 0.616713 0.038 Uiso 1 1 calc R U . . .
C12 C 0.0220(3) 0.4881(3) 0.69808(10) 0.0361(5) Uani 1 1 d . . . . .
H12 H -0.071745 0.508829 0.712465 0.043 Uiso 1 1 calc R U . . .
C13 C 0.1348(3) 0.4519(3) 0.73358(9) 0.0334(5) Uani 1 1 d . . . . .
H13 H 0.116678 0.443766 0.772129 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2753(2) 0.4272(2) 0.71278(8) 0.0264(4) Uani 1 1 d . . . . .
H14 H 0.351989 0.403388 0.737329 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3030(2) 0.43784(19) 0.65540(7) 0.0210(3) Uani 1 1 d . . . . .
N16 N 0.44543(17) 0.40984(16) 0.63248(6) 0.0205(3) Uani 1 1 d . . . . .
C17 C 0.4666(2) 0.3830(2) 0.57607(7) 0.0236(4) Uani 1 1 d . . . . .
N18 N 0.5974(2) 0.3327(2) 0.56571(7) 0.0287(4) Uani 1 1 d . . . . .
C19 C 0.6651(2) 0.3259(2) 0.61704(8) 0.0275(4) Uani 1 1 d . . . . .
H19 H 0.761024 0.292395 0.622569 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5773(2) 0.37323(19) 0.65909(8) 0.0225(3) Uani 1 1 d . . . . .
C21 C 0.6218(2) 0.3987(2) 0.71730(7) 0.0215(3) Uani 1 1 d . . . . .
C22 C 0.7016(2) 0.30134(19) 0.74603(8) 0.0256(4) Uani 1 1 d . . . . .
H22 H 0.714449 0.214872 0.730095 0.031 Uiso 1 1 calc R U . . .
C23 C 0.7636(2) 0.3293(2) 0.79839(7) 0.0255(4) Uani 1 1 d . . . . .
H23 H 0.817940 0.261482 0.816823 0.031 Uiso 1 1 calc R U . . .
C24 C 0.7461(2) 0.45543(19) 0.82364(7) 0.0223(3) Uani 1 1 d . . . . .
C25 C 0.6625(2) 0.55210(19) 0.79491(8) 0.0250(4) Uani 1 1 d . . . . .
H25 H 0.647302 0.637753 0.811283 0.030 Uiso 1 1 calc R U . . .
C26 C 0.6014(2) 0.52534(19) 0.74311(8) 0.0238(4) Uani 1 1 d . . . . .
H26 H 0.545634 0.592668 0.724977 0.029 Uiso 1 1 calc R U . . .
C27 C 0.8173(2) 0.4924(2) 0.87996(8) 0.0275(4) Uani 1 1 d . . . . .
C28 C 0.9005(3) 0.3721(3) 0.90535(9) 0.0337(5) Uani 1 1 d . . . . .
H28A H 0.937780 0.397173 0.941937 0.050 Uiso 1 1 calc R U . . .
H28B H 0.982277 0.347694 0.881223 0.050 Uiso 1 1 calc R U . . .
H28C H 0.834300 0.295289 0.908977 0.050 Uiso 1 1 calc R U . . .
C29 C 0.9261(3) 0.6097(3) 0.87083(11) 0.0418(6) Uani 1 1 d . . . . .
H29A H 0.965041 0.639084 0.906611 0.063 Uiso 1 1 calc R U . . .
H29B H 0.875651 0.684874 0.852935 0.063 Uiso 1 1 calc R U . . .
H29C H 1.006418 0.579189 0.847183 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6986(3) 0.5375(3) 0.92148(10) 0.0453(7) Uani 1 1 d . . . . .
H30A H 0.744798 0.564911 0.956265 0.068 Uiso 1 1 calc R U . . .
H30B H 0.631554 0.462679 0.928519 0.068 Uiso 1 1 calc R U . . .
H30C H 0.644206 0.613488 0.905963 0.068 Uiso 1 1 calc R U . . .


_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 1.387(3) . ?
C1 C2 1.397(3) . ?
C1 C7 1.491(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9400 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.393(3) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C9 1.521(3) . ?
C7 C8 1.524(3) . ?
C7 H7 0.9900 . ?
C8 C17 1.464(3) . ?
C8 C9 1.507(3) . ?
C8 H8 0.9900 . ?
C9 C10 1.487(3) . ?
C9 H9 0.9900 . ?
C10 C11 1.395(3) . ?
C10 C15 1.397(3) . ?
C11 C12 1.386(3) . ?
C11 H11 0.9400 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9400 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9400 . ?
C14 C15 1.399(2) . ?
C14 H14 0.9400 . ?
C15 N16 1.430(2) . ?
N16 C17 1.388(2) . ?
N16 C20 1.402(2) . ?
C17 N18 1.310(3) . ?
N18 C19 1.374(3) . ?
C19 C20 1.365(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.471(2) . ?
C21 C22 1.384(3) . ?
C21 C26 1.403(3) . ?
C22 C23 1.400(2) . ?
C22 H22 0.9400 . ?
C23 C24 1.390(3) . ?
C23 H23 0.9400 . ?
C24 C25 1.398(3) . ?
C24 C27 1.537(3) . ?
C25 C26 1.383(3) . ?
C25 H25 0.9400 . ?
C26 H26 0.9400 . ?
C27 C28 1.530(3) . ?
C27 C30 1.530(3) . ?
C27 C29 1.535(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?

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 118.37(19) . . ?
C6 C1 C7 119.97(19) . . ?
C2 C1 C7 121.64(19) . . ?
C3 C2 C1 120.9(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.8(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C1 C7 C9 117.42(17) . . ?
C1 C7 C8 120.37(16) . . ?
C9 C7 C8 59.33(13) . . ?
C1 C7 H7 115.9 . . ?
C9 C7 H7 115.9 . . ?
C8 C7 H7 115.9 . . ?
C17 C8 C9 116.45(16) . . ?
C17 C8 C7 118.39(17) . . ?
C9 C8 C7 60.22(13) . . ?
C17 C8 H8 116.6 . . ?
C9 C8 H8 116.6 . . ?
C7 C8 H8 116.6 . . ?
C10 C9 C8 118.00(16) . . ?
C10 C9 C7 121.52(17) . . ?
C8 C9 C7 60.44(13) . . ?
C10 C9 H9 115.3 . . ?
C8 C9 H9 115.3 . . ?
C7 C9 H9 115.3 . . ?
C11 C10 C15 119.06(18) . . ?
C11 C10 C9 119.18(18) . . ?
C15 C10 C9 121.58(18) . . ?
C12 C11 C10 121.1(2) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.41(19) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C15 120.18(19) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C10 C15 C14 119.53(18) . . ?
C10 C15 N16 118.75(16) . . ?
C14 C15 N16 121.58(17) . . ?
C17 N16 C20 105.92(16) . . ?
C17 N16 C15 122.28(16) . . ?
C20 N16 C15 130.26(15) . . ?
N18 C17 N16 112.40(17) . . ?
N18 C17 C8 126.21(17) . . ?
N16 C17 C8 121.37(18) . . ?
C17 N18 C19 104.74(16) . . ?
C20 C19 N18 112.39(18) . . ?
C20 C19 H19 123.8 . . ?
N18 C19 H19 123.8 . . ?
C19 C20 N16 104.54(16) . . ?
C19 C20 C21 126.54(18) . . ?
N16 C20 C21 128.31(16) . . ?
C22 C21 C26 117.79(17) . . ?
C22 C21 C20 119.68(17) . . ?
C26 C21 C20 122.10(17) . . ?
C21 C22 C23 121.18(17) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 121.24(17) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 117.17(16) . . ?
C23 C24 C27 122.99(17) . . ?
C25 C24 C27 119.83(17) . . ?
C26 C25 C24 121.89(17) . . ?
C26 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C25 C26 C21 120.70(17) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C30 108.32(19) . . ?
C28 C27 C29 108.72(19) . . ?
C30 C27 C29 109.1(2) . . ?
C28 C27 C24 111.82(18) . . ?
C30 C27 C24 110.00(18) . . ?
C29 C27 C24 108.87(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

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 1.3(3) . . . . ?
C7 C1 C2 C3 180.0(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
C2 C3 C4 C5 1.3(5) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
C7 C1 C6 C5 -178.6(2) . . . . ?
C4 C5 C6 C1 -0.8(4) . . . . ?
C6 C1 C7 C9 130.2(2) . . . . ?
C2 C1 C7 C9 -48.5(3) . . . . ?
C6 C1 C7 C8 -161.1(2) . . . . ?
C2 C1 C7 C8 20.3(3) . . . . ?
C1 C7 C8 C17 148.24(18) . . . . ?
C9 C7 C8 C17 -105.91(19) . . . . ?
C1 C7 C8 C9 -105.9(2) . . . . ?
C17 C8 C9 C10 -3.2(3) . . . . ?
C7 C8 C9 C10 -112.3(2) . . . . ?
C17 C8 C9 C7 109.10(19) . . . . ?
C1 C7 C9 C10 -142.65(19) . . . . ?
C8 C7 C9 C10 106.6(2) . . . . ?
C1 C7 C9 C8 110.76(19) . . . . ?
C8 C9 C10 C11 -171.3(2) . . . . ?
C7 C9 C10 C11 117.9(2) . . . . ?
C8 C9 C10 C15 3.7(3) . . . . ?
C7 C9 C10 C15 -67.0(3) . . . . ?
C15 C10 C11 C12 -1.4(3) . . . . ?
C9 C10 C11 C12 173.8(2) . . . . ?
C10 C11 C12 C13 -2.0(4) . . . . ?
C11 C12 C13 C14 3.0(4) . . . . ?
C12 C13 C14 C15 -0.6(4) . . . . ?
C11 C10 C15 C14 3.7(3) . . . . ?
C9 C10 C15 C14 -171.35(18) . . . . ?
C11 C10 C15 N16 179.48(18) . . . . ?
C9 C10 C15 N16 4.4(3) . . . . ?
C13 C14 C15 C10 -2.8(3) . . . . ?
C13 C14 C15 N16 -178.4(2) . . . . ?
C10 C15 N16 C17 -13.8(3) . . . . ?
C14 C15 N16 C17 161.84(18) . . . . ?
C10 C15 N16 C20 -177.58(18) . . . . ?
C14 C15 N16 C20 -1.9(3) . . . . ?
C20 N16 C17 N18 0.6(2) . . . . ?
C15 N16 C17 N18 -166.63(17) . . . . ?
C20 N16 C17 C8 -178.25(18) . . . . ?
C15 N16 C17 C8 14.6(3) . . . . ?
C9 C8 C17 N18 175.73(19) . . . . ?
C7 C8 C17 N18 -115.5(2) . . . . ?
C9 C8 C17 N16 -5.6(3) . . . . ?
C7 C8 C17 N16 63.2(3) . . . . ?
N16 C17 N18 C19 0.1(2) . . . . ?
C8 C17 N18 C19 178.8(2) . . . . ?
C17 N18 C19 C20 -0.7(2) . . . . ?
N18 C19 C20 N16 1.0(2) . . . . ?
N18 C19 C20 C21 -170.60(19) . . . . ?
C17 N16 C20 C19 -0.9(2) . . . . ?
C15 N16 C20 C19 164.85(19) . . . . ?
C17 N16 C20 C21 170.51(18) . . . . ?
C15 N16 C20 C21 -23.7(3) . . . . ?
C19 C20 C21 C22 -47.6(3) . . . . ?
N16 C20 C21 C22 142.7(2) . . . . ?
C19 C20 C21 C26 124.8(2) . . . . ?
N16 C20 C21 C26 -44.9(3) . . . . ?
C26 C21 C22 C23 -1.8(3) . . . . ?
C20 C21 C22 C23 170.89(18) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C27 -177.51(19) . . . . ?
C23 C24 C25 C26 -1.2(3) . . . . ?
C27 C24 C25 C26 177.34(18) . . . . ?
C24 C25 C26 C21 -0.1(3) . . . . ?
C22 C21 C26 C25 1.6(3) . . . . ?
C20 C21 C26 C25 -170.93(17) . . . . ?
C23 C24 C27 C28 -3.1(3) . . . . ?
C25 C24 C27 C28 178.51(19) . . . . ?
C23 C24 C27 C30 -123.5(2) . . . . ?
C25 C24 C27 C30 58.1(3) . . . . ?
C23 C24 C27 C29 117.1(2) . . . . ?
C25 C24 C27 C29 -61.3(3) . . . . ?

_refine_diff_density_max         0.409
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.063

