# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_JHH2_Cu_a
_database_code_depnum_ccdc_archive 'CCDC 2207875'
loop_
_audit_author_name
_audit_author_address
'Dong-Gyu Cho'
;Inha University
South Korea
;
_audit_update_record             
;
2022-09-17 deposited with the CCDC.	2023-09-28 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         'C48 H36 N2 S'
_chemical_formula_sum            'C48 H36 N2 S'
_chemical_formula_weight         672.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   13.9249(5)
_cell_length_b                   18.8546(7)
_cell_length_c                   15.0205(6)
_cell_angle_alpha                90
_cell_angle_beta                 117.135(2)
_cell_angle_gamma                90
_cell_volume                     3509.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3442
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      69.35

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.035
_exptl_absorpt_coefficient_mu    1.100
_shelx_estimated_absorpt_T_min   0.917
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6097
_exptl_absorpt_correction_T_max  0.7534
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      223(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26806
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.1092
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.591
_diffrn_reflns_theta_max         71.066
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             6438
_reflns_number_gt                2775
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1211P)²] 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     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0007(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6438
_refine_ls_number_parameters     464
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1715
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.2358
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_restrained_S_all      0.958
_refine_ls_shift/su_max          0.017
_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
S1 S 0.74870(9) 0.70612(7) 0.55604(9) 0.0612(4) Uani 1 1 d . . . . .
N1 N 0.4764(3) 0.77748(19) 0.5523(3) 0.0545(10) Uani 1 1 d . . . . .
H1 H 0.504429 0.736056 0.575019 0.065 Uiso 1 1 calc R U . . .
N2 N 0.4219(3) 0.64679(19) 0.5834(3) 0.0527(9) Uani 1 1 d . . . . .
C1 C 0.7913(3) 0.6501(2) 0.6571(3) 0.0562(12) Uani 1 1 d . . . . .
C2 C 0.7734(3) 0.6797(2) 0.7306(4) 0.0589(12) Uani 1 1 d . . . . .
H2 H 0.794081 0.658215 0.793124 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7209(4) 0.7455(3) 0.7040(3) 0.0613(13) Uani 1 1 d . . . . .
H3 H 0.701776 0.771919 0.746573 0.074 Uiso 1 1 calc R U . . .
C4 C 0.7002(3) 0.7677(2) 0.6102(3) 0.0532(11) Uani 1 1 d . . . . .
C5 C 0.6387(3) 0.8309(2) 0.5574(3) 0.0530(11) Uani 1 1 d . . . . .
C6 C 0.5330(3) 0.8343(2) 0.5400(3) 0.0529(11) Uani 1 1 d . . . . .
C7 C 0.4562(3) 0.8926(2) 0.5058(3) 0.0586(12) Uani 1 1 d . . . . .
H7 H 0.470513 0.938876 0.491820 0.070 Uiso 1 1 calc R U . . .
C8 C 0.3605(4) 0.8688(2) 0.4973(3) 0.0595(13) Uani 1 1 d . . . . .
H8 H 0.297544 0.896092 0.477186 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3713(3) 0.7950(2) 0.5243(3) 0.0518(11) Uani 1 1 d . . . . .
C10 C 0.2941(3) 0.7465(3) 0.5196(3) 0.0546(12) Uani 1 1 d . . . . .
C11 C 0.3202(3) 0.6739(3) 0.5454(3) 0.0531(11) Uani 1 1 d . . . . .
C12 C 0.2439(3) 0.6173(2) 0.5315(3) 0.0583(12) Uani 1 1 d . . . . .
H12 H 0.168725 0.621934 0.506044 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3011(3) 0.5569(3) 0.5620(3) 0.0619(13) Uani 1 1 d . . . . .
H13 H 0.273346 0.511417 0.561791 0.074 Uiso 1 1 calc R U . . .
C14 C 0.4126(4) 0.5748(3) 0.5949(3) 0.0559(12) Uani 1 1 d . . . . .
C15 C 0.5009(3) 0.5288(2) 0.6326(3) 0.0519(11) Uani 1 1 d . . . . .
C16 C 0.6047(3) 0.5515(2) 0.6434(3) 0.0572(12) Uani 1 1 d . . . . .
H16 H 0.608155 0.594021 0.612334 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6973(3) 0.5148(2) 0.6960(3) 0.0606(13) Uani 1 1 d . . . . .
H17 H 0.694183 0.480863 0.740464 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8009(3) 0.5197(3) 0.6945(3) 0.0578(12) Uani 1 1 d . . . . .
C19 C 0.8396(3) 0.5796(2) 0.6606(3) 0.0554(12) Uani 1 1 d . . . . .
C20 C 0.9243(3) 0.5706(2) 0.6386(3) 0.0561(12) Uani 1 1 d . . . . .
H20 H 0.946256 0.609489 0.613087 0.067 Uiso 1 1 calc R U . . .
C21 C 0.9796(3) 0.5062(3) 0.6523(3) 0.0572(12) Uani 1 1 d . . . . .
C22 C 1.0662(4) 0.4974(3) 0.6297(4) 0.0702(15) Uani 1 1 d . . . . .
H22 H 1.087945 0.535401 0.602614 0.084 Uiso 1 1 calc R U . . .
C23 C 1.1191(4) 0.4336(3) 0.6471(4) 0.0766(16) Uani 1 1 d . . . . .
H23 H 1.175181 0.427768 0.629277 0.092 Uiso 1 1 calc R U . . .
C24 C 1.0910(4) 0.3771(3) 0.6910(4) 0.0777(16) Uani 1 1 d . . . . .
H24 H 1.128816 0.334033 0.703608 0.093 Uiso 1 1 calc R U . . .
C25 C 1.0079(4) 0.3848(3) 0.7158(4) 0.0727(15) Uani 1 1 d . . . . .
H25 H 0.989377 0.346650 0.745252 0.087 Uiso 1 1 calc R U . . .
C26 C 0.9503(3) 0.4489(2) 0.6975(3) 0.0590(13) Uani 1 1 d . . . . .
C27 C 0.8614(3) 0.4588(3) 0.7164(3) 0.0623(13) Uani 1 1 d . . . . .
H27 H 0.841927 0.421149 0.745951 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6897(3) 0.8854(2) 0.5242(3) 0.0513(11) Uani 1 1 d . . . . .
C29 C 0.7990(3) 0.9008(2) 0.5819(3) 0.0590(13) Uani 1 1 d . . . . .
H29 H 0.839177 0.876129 0.642048 0.071 Uiso 1 1 calc R U . . .
C30 C 0.8488(4) 0.9521(3) 0.5511(3) 0.0645(14) Uani 1 1 d . . . . .
H30 H 0.922353 0.961737 0.591463 0.077 Uiso 1 1 calc R U . . .
C31 C 0.7935(4) 0.9898(2) 0.4626(3) 0.0571(12) Uani 1 1 d . . . . .
C32 C 0.6850(3) 0.9737(2) 0.4061(3) 0.0563(12) Uani 1 1 d . . . . .
H32 H 0.645197 0.998356 0.345960 0.068 Uiso 1 1 calc R U . . .
C33 C 0.6333(3) 0.9229(2) 0.4346(3) 0.0547(12) Uani 1 1 d . . . . .
H33 H 0.559807 0.913443 0.393767 0.066 Uiso 1 1 calc R U . . .
C34 C 0.8486(4) 1.0436(3) 0.4289(4) 0.0744(15) Uani 1 1 d . . . . .
H34A H 0.885152 1.019815 0.395611 0.112 Uiso 1 1 calc R U . . .
H34B H 0.900901 1.069490 0.486318 0.112 Uiso 1 1 calc R U . . .
H34C H 0.795532 1.076319 0.382686 0.112 Uiso 1 1 calc R U . . .
C35 C 0.1789(3) 0.7698(2) 0.4808(3) 0.0547(12) Uani 1 1 d . . . . .
C36 C 0.1244(4) 0.8017(2) 0.3872(4) 0.0607(13) Uani 1 1 d . . . . .
H36 H 0.160935 0.810321 0.348887 0.073 Uiso 1 1 calc R U . . .
C37 C 0.0167(4) 0.8209(3) 0.3499(4) 0.0676(14) Uani 1 1 d . . . . .
H37 H -0.017785 0.843485 0.287313 0.081 Uiso 1 1 calc R U . . .
C38 C -0.0408(4) 0.8079(3) 0.4020(4) 0.0623(14) Uani 1 1 d . . . . .
C39 C 0.0126(4) 0.7766(2) 0.4941(4) 0.0623(13) Uani 1 1 d . . . . .
H39 H -0.025132 0.767684 0.531255 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1209(3) 0.7576(3) 0.5346(4) 0.0612(13) Uani 1 1 d . . . . .
H40 H 0.155164 0.736637 0.598267 0.073 Uiso 1 1 calc R U . . .
C41 C -0.1593(3) 0.8256(3) 0.3564(4) 0.0880(18) Uani 1 1 d . . . . .
H41A H -0.185236 0.837547 0.286336 0.132 Uiso 1 1 calc R U . . .
H41B H -0.170030 0.865690 0.391333 0.132 Uiso 1 1 calc R U . . .
H41C H -0.198946 0.784994 0.362034 0.132 Uiso 1 1 calc R U . . .
C42 C 0.4849(3) 0.4552(2) 0.6555(3) 0.0534(12) Uani 1 1 d . . . . .
C43 C 0.4306(3) 0.4388(2) 0.7105(3) 0.0551(12) Uani 1 1 d . . . . .
H43 H 0.401822 0.475655 0.733140 0.066 Uiso 1 1 calc R U . . .
C44 C 0.4177(3) 0.3692(3) 0.7326(3) 0.0553(12) Uani 1 1 d . . . . .
H44 H 0.381047 0.360034 0.770712 0.066 Uiso 1 1 calc R U . . .
C45 C 0.4570(3) 0.3134(3) 0.7005(3) 0.0563(12) Uani 1 1 d . . . . .
C46 C 0.5110(3) 0.3291(3) 0.6448(3) 0.0592(12) Uani 1 1 d . . . . .
H46 H 0.538322 0.291752 0.621688 0.071 Uiso 1 1 calc R U . . .
C47 C 0.5256(3) 0.3972(2) 0.6226(3) 0.0562(12) Uani 1 1 d . . . . .
H47 H 0.562955 0.405840 0.585017 0.067 Uiso 1 1 calc R U . . .
C48 C 0.4424(4) 0.2373(2) 0.7243(4) 0.0714(15) Uani 1 1 d . . . . .
H48A H 0.400419 0.211724 0.662530 0.107 Uiso 1 1 calc R U . . .
H48B H 0.404949 0.236503 0.765140 0.107 Uiso 1 1 calc R U . . .
H48C H 0.512518 0.215046 0.760428 0.107 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
S1 C1 1.717(5) . ?
S1 C4 1.722(5) . ?
N1 C9 1.366(5) . ?
N1 C6 1.391(5) . ?
N1 H1 0.8700 . ?
N2 C11 1.362(5) . ?
N2 C14 1.382(5) . ?
C1 C2 1.358(6) . ?
C1 C19 1.480(6) . ?
C2 C3 1.402(6) . ?
C2 H2 0.9400 . ?
C3 C4 1.368(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.470(6) . ?
C5 C6 1.374(5) . ?
C5 C28 1.462(6) . ?
C6 C7 1.453(6) . ?
C7 C8 1.356(6) . ?
C7 H7 0.9400 . ?
C8 C9 1.438(6) . ?
C8 H8 0.9400 . ?
C9 C10 1.388(6) . ?
C10 C11 1.424(6) . ?
C10 C35 1.502(6) . ?
C11 C12 1.453(6) . ?
C12 C13 1.344(6) . ?
C12 H12 0.9400 . ?
C13 C14 1.439(6) . ?
C13 H13 0.9400 . ?
C14 C15 1.396(6) . ?
C15 C16 1.444(5) . ?
C15 C42 1.470(6) . ?
C16 C17 1.356(5) . ?
C16 H16 0.9400 . ?
C17 C18 1.456(6) . ?
C17 H17 0.9400 . ?
C18 C27 1.374(6) . ?
C18 C19 1.441(6) . ?
C19 C20 1.372(6) . ?
C20 C21 1.403(6) . ?
C20 H20 0.9400 . ?
C21 C22 1.403(6) . ?
C21 C26 1.430(6) . ?
C22 C23 1.373(6) . ?
C22 H22 0.9400 . ?
C23 C24 1.400(7) . ?
C23 H23 0.9400 . ?
C24 C25 1.373(7) . ?
C24 H24 0.9400 . ?
C25 C26 1.407(6) . ?
C25 H25 0.9400 . ?
C26 C27 1.403(6) . ?
C27 H27 0.9400 . ?
C28 C29 1.395(6) . ?
C28 C33 1.402(6) . ?
C29 C30 1.387(6) . ?
C29 H29 0.9400 . ?
C30 C31 1.389(6) . ?
C30 H30 0.9400 . ?
C31 C32 1.388(6) . ?
C31 C34 1.493(6) . ?
C32 C33 1.378(5) . ?
C32 H32 0.9400 . ?
C33 H33 0.9400 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 C36 1.393(6) . ?
C35 C40 1.397(6) . ?
C36 C37 1.389(6) . ?
C36 H36 0.9400 . ?
C37 C38 1.373(6) . ?
C37 H37 0.9400 . ?
C38 C39 1.370(6) . ?
C38 C41 1.507(6) . ?
C39 C40 1.391(6) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C43 1.385(6) . ?
C42 C47 1.420(6) . ?
C43 C44 1.385(6) . ?
C43 H43 0.9400 . ?
C44 C45 1.372(6) . ?
C44 H44 0.9400 . ?
C45 C46 1.388(6) . ?
C45 C48 1.514(6) . ?
C46 C47 1.365(6) . ?
C46 H46 0.9400 . ?
C47 H47 0.9400 . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 H48C 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
C1 S1 C4 92.8(2) . . ?
C9 N1 C6 111.4(4) . . ?
C9 N1 H1 124.3 . . ?
C6 N1 H1 124.3 . . ?
C11 N2 C14 106.4(4) . . ?
C2 C1 C19 126.1(4) . . ?
C2 C1 S1 110.4(4) . . ?
C19 C1 S1 123.5(4) . . ?
C1 C2 C3 113.4(4) . . ?
C1 C2 H2 123.3 . . ?
C3 C2 H2 123.3 . . ?
C4 C3 C2 113.7(4) . . ?
C4 C3 H3 123.2 . . ?
C2 C3 H3 123.2 . . ?
C3 C4 C5 126.9(4) . . ?
C3 C4 S1 109.7(4) . . ?
C5 C4 S1 123.3(3) . . ?
C6 C5 C28 123.2(4) . . ?
C6 C5 C4 116.8(4) . . ?
C28 C5 C4 120.0(4) . . ?
C5 C6 N1 124.1(4) . . ?
C5 C6 C7 130.8(4) . . ?
N1 C6 C7 105.1(4) . . ?
C8 C7 C6 108.4(4) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
C7 C8 C9 108.7(4) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 H8 125.6 . . ?
N1 C9 C10 123.5(4) . . ?
N1 C9 C8 106.3(4) . . ?
C10 C9 C8 130.1(4) . . ?
C9 C10 C11 121.6(4) . . ?
C9 C10 C35 119.5(4) . . ?
C11 C10 C35 118.7(4) . . ?
N2 C11 C10 124.2(4) . . ?
N2 C11 C12 109.7(4) . . ?
C10 C11 C12 126.1(4) . . ?
C13 C12 C11 107.0(4) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
N2 C14 C15 123.1(4) . . ?
N2 C14 C13 109.6(4) . . ?
C15 C14 C13 127.3(4) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 C42 118.8(4) . . ?
C16 C15 C42 120.3(4) . . ?
C17 C16 C15 123.5(4) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 130.1(4) . . ?
C16 C17 H17 114.9 . . ?
C18 C17 H17 114.9 . . ?
C27 C18 C19 116.9(4) . . ?
C27 C18 C17 116.5(4) . . ?
C19 C18 C17 126.1(4) . . ?
C20 C19 C18 119.3(4) . . ?
C20 C19 C1 121.9(4) . . ?
C18 C19 C1 118.6(4) . . ?
C19 C20 C21 123.1(5) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 122.7(5) . . ?
C22 C21 C26 119.2(5) . . ?
C20 C21 C26 117.9(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 120.0(5) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C27 C26 C25 123.5(5) . . ?
C27 C26 C21 117.7(4) . . ?
C25 C26 C21 118.7(5) . . ?
C18 C27 C26 124.3(4) . . ?
C18 C27 H27 117.8 . . ?
C26 C27 H27 117.8 . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C5 119.8(4) . . ?
C33 C28 C5 122.4(4) . . ?
C30 C29 C28 120.5(4) . . ?
C30 C29 H29 119.8 . . ?
C28 C29 H29 119.8 . . ?
C29 C30 C31 122.2(4) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C32 C31 C30 116.5(4) . . ?
C32 C31 C34 121.7(4) . . ?
C30 C31 C34 121.8(4) . . ?
C33 C32 C31 122.7(4) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C32 C33 C28 120.4(4) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 117.5(4) . . ?
C36 C35 C10 120.8(4) . . ?
C40 C35 C10 121.7(4) . . ?
C37 C36 C35 120.7(5) . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C38 C37 C36 121.8(5) . . ?
C38 C37 H37 119.1 . . ?
C36 C37 H37 119.1 . . ?
C39 C38 C37 117.6(4) . . ?
C39 C38 C41 122.2(5) . . ?
C37 C38 C41 120.2(5) . . ?
C38 C39 C40 122.2(4) . . ?
C38 C39 H39 118.9 . . ?
C40 C39 H39 118.9 . . ?
C39 C40 C35 120.2(4) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C47 116.7(4) . . ?
C43 C42 C15 122.1(4) . . ?
C47 C42 C15 121.2(4) . . ?
C42 C43 C44 121.4(4) . . ?
C42 C43 H43 119.3 . . ?
C44 C43 H43 119.3 . . ?
C45 C44 C43 121.7(4) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 117.4(4) . . ?
C44 C45 C48 121.7(5) . . ?
C46 C45 C48 120.8(4) . . ?
C47 C46 C45 122.1(5) . . ?
C47 C46 H46 119.0 . . ?
C45 C46 H46 119.0 . . ?
C46 C47 C42 120.7(5) . . ?
C46 C47 H47 119.6 . . ?
C42 C47 H47 119.6 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_refine_diff_density_max         0.248
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.059

