# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_160602YA
_audit_block_doi                 10.5517/ccdc.csd.cc1mht75
_database_code_depnum_ccdc_archive 'CCDC 1504747'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.6b10278 2016
_audit_update_record             
;
2016-12-08 deposited with the CCDC.	2021-02-24 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         'C30 H16 O2'
_chemical_formula_sum            'C30 H16 O2'
_chemical_formula_weight         408.43

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'
O O 0.0492 0.0322 '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/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                   8.1656(12)
_cell_length_b                   15.1358(14)
_cell_length_c                   15.7979(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.4682(19)
_cell_angle_gamma                90
_cell_volume                     1906.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    1574
_cell_measurement_theta_min      31.4
_cell_measurement_theta_max      68.2

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.696
_shelx_estimated_absorpt_T_min   0.879
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.893
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            12720
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.515
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             3386
_reflns_number_gt                3094
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0507P)²+0.4445P] 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         3386
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0844
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
O1 O 0.14947(9) 0.50814(5) 0.09751(5) 0.02301(19) Uani 1 1 d . . . . .
O2 O 0.99146(10) 0.66839(5) 0.16172(5) 0.02483(19) Uani 1 1 d . . . . .
C3 C 0.51898(13) 0.42501(7) 0.24333(6) 0.0181(2) Uani 1 1 d . . . . .
C4 C 0.69467(14) 0.42075(7) 0.25275(6) 0.0192(2) Uani 1 1 d . . . . .
H1 H 0.7474 0.4565 0.2170 0.023 Uiso 1 1 calc R U . . .
C5 C 0.40936(13) 0.48001(7) 0.18155(6) 0.0180(2) Uani 1 1 d . . . . .
C6 C 0.23893(14) 0.46332(7) 0.16796(7) 0.0207(2) Uani 1 1 d . . . . .
C7 C 0.26483(15) 0.36073(8) 0.28171(7) 0.0251(3) Uani 1 1 d . . . . .
H2 H 0.2172 0.3238 0.3187 0.030 Uiso 1 1 calc R U . . .
C8 C 0.55834(14) 0.59920(7) 0.09501(7) 0.0187(2) Uani 1 1 d . . . . .
C9 C 0.35417(15) 0.63859(7) -0.04085(7) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.3327 0.6662 -0.0961 0.029 Uiso 1 1 calc R U . . .
C10 C 0.67809(15) 0.58154(8) 0.48419(7) 0.0265(3) Uani 1 1 d . . . . .
H4 H 0.6519 0.5675 0.5384 0.032 Uiso 1 1 calc R U . . .
C11 C 0.26654(14) 0.55547(7) 0.06608(7) 0.0210(2) Uani 1 1 d . . . . .
C12 C 0.80218(14) 0.62211(7) 0.23964(7) 0.0194(2) Uani 1 1 d . . . . .
C13 C 0.42670(13) 0.54686(7) 0.11741(6) 0.0184(2) Uani 1 1 d . . . . .
C14 C 0.52100(15) 0.63716(7) 0.00945(7) 0.0216(2) Uani 1 1 d . . . . .
C15 C 0.16151(15) 0.40616(8) 0.21671(7) 0.0251(3) Uani 1 1 d . . . . .
H5 H 0.0431 0.3993 0.2052 0.030 Uiso 1 1 calc R U . . .
C16 C 0.64921(16) 0.67672(7) -0.02606(7) 0.0246(3) Uani 1 1 d . . . . .
H6 H 0.6214 0.6998 -0.0833 0.030 Uiso 1 1 calc R U . . .
C17 C 0.54610(15) 0.31426(7) 0.35857(7) 0.0243(3) Uani 1 1 d . . . . .
H7 H 0.4964 0.2788 0.3958 0.029 Uiso 1 1 calc R U . . .
C18 C 0.44225(14) 0.36759(7) 0.29510(7) 0.0212(2) Uani 1 1 d . . . . .
C19 C 1.05317(15) 0.62744(8) 0.39314(8) 0.0289(3) Uani 1 1 d . . . . .
H8 H 1.1386 0.6240 0.4445 0.035 Uiso 1 1 calc R U . . .
C20 C 0.58564(14) 0.60741(7) 0.33064(7) 0.0207(2) Uani 1 1 d . . . . .
H9 H 0.4968 0.6149 0.2813 0.025 Uiso 1 1 calc R U . . .
C21 C 0.71976(14) 0.62083(7) 0.14757(7) 0.0193(2) Uani 1 1 d . . . . .
C22 C 0.88412(14) 0.60925(7) 0.39750(7) 0.0236(2) Uani 1 1 d . . . . .
C23 C 0.83984(14) 0.65519(7) 0.10589(7) 0.0218(2) Uani 1 1 d . . . . .
C24 C 0.84126(15) 0.59104(8) 0.47799(7) 0.0264(3) Uani 1 1 d . . . . .
H10 H 0.9278 0.5853 0.5286 0.032 Uiso 1 1 calc R U . . .
C25 C 0.54903(15) 0.59256(7) 0.41028(7) 0.0242(2) Uani 1 1 d . . . . .
H11 H 0.4353 0.5897 0.4154 0.029 Uiso 1 1 calc R U . . .
C26 C 0.75308(14) 0.61173(7) 0.32113(7) 0.0201(2) Uani 1 1 d . . . . .
C27 C 0.79058(15) 0.36571(7) 0.31283(7) 0.0228(2) Uani 1 1 d . . . . .
H12 H 0.9085 0.3633 0.3177 0.027 Uiso 1 1 calc R U . . .
C28 C 0.96640(14) 0.64655(7) 0.24229(7) 0.0231(2) Uani 1 1 d . . . . .
C29 C 0.71584(15) 0.31289(7) 0.36720(7) 0.0255(3) Uani 1 1 d . . . . .
H13 H 0.7834 0.2764 0.4098 0.031 Uiso 1 1 calc R U . . .
C30 C 0.81050(15) 0.68247(7) 0.01948(7) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.8981 0.7038 -0.0060 0.031 Uiso 1 1 calc R U . . .
C31 C 0.22384(15) 0.60145(7) -0.01213(7) 0.0243(3) Uani 1 1 d . . . . .
H15 H 0.1110 0.6066 -0.0435 0.029 Uiso 1 1 calc R U . . .
C32 C 1.09519(15) 0.64970(8) 0.31670(8) 0.0285(3) Uani 1 1 d . . . . .
H16 H 1.2062 0.6665 0.3142 0.034 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
O1 C11 1.3705(14) . ?
O1 C6 1.3717(13) . ?
O2 C23 1.3708(14) . ?
O2 C28 1.3726(14) . ?
C3 C4 1.4114(16) . ?
C3 C18 1.4276(15) . ?
C3 C5 1.4385(15) . ?
C4 C27 1.3737(15) . ?
C5 C6 1.3848(16) . ?
C5 C13 1.4603(15) . ?
C6 C15 1.3969(16) . ?
C7 C15 1.3657(17) . ?
C7 C18 1.4220(17) . ?
C8 C21 1.4358(16) . ?
C8 C14 1.4395(15) . ?
C8 C13 1.4396(15) . ?
C9 C31 1.3649(17) . ?
C9 C14 1.4213(17) . ?
C10 C24 1.3646(18) . ?
C10 C25 1.4038(16) . ?
C11 C13 1.3882(16) . ?
C11 C31 1.3952(16) . ?
C12 C28 1.3829(16) . ?
C12 C26 1.4371(15) . ?
C12 C21 1.4650(15) . ?
C14 C16 1.4222(16) . ?
C16 C30 1.3604(18) . ?
C17 C29 1.3633(17) . ?
C17 C18 1.4174(16) . ?
C19 C32 1.3669(17) . ?
C19 C22 1.4238(17) . ?
C20 C25 1.3729(15) . ?
C20 C26 1.4090(16) . ?
C21 C23 1.3944(16) . ?
C22 C24 1.4167(16) . ?
C22 C26 1.4299(15) . ?
C23 C30 1.3964(16) . ?
C27 C29 1.4056(16) . ?
C28 C32 1.3986(17) . ?

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
C11 O1 C6 105.16(8) . . ?
C23 O2 C28 105.48(8) . . ?
C4 C3 C18 118.26(10) . . ?
C4 C3 C5 124.57(10) . . ?
C18 C3 C5 117.08(10) . . ?
C27 C4 C3 121.03(10) . . ?
C6 C5 C3 117.19(10) . . ?
C6 C5 C13 105.28(9) . . ?
C3 C5 C13 137.09(10) . . ?
O1 C6 C5 112.14(9) . . ?
O1 C6 C15 121.91(10) . . ?
C5 C6 C15 125.93(10) . . ?
C15 C7 C18 121.28(10) . . ?
C21 C8 C14 115.72(10) . . ?
C21 C8 C13 128.63(10) . . ?
C14 C8 C13 115.62(10) . . ?
C31 C9 C14 122.00(10) . . ?
C24 C10 C25 119.81(10) . . ?
O1 C11 C13 112.47(9) . . ?
O1 C11 C31 121.40(10) . . ?
C13 C11 C31 126.01(11) . . ?
C28 C12 C26 117.28(10) . . ?
C28 C12 C21 105.56(9) . . ?
C26 C12 C21 136.94(10) . . ?
C11 C13 C8 117.65(9) . . ?
C11 C13 C5 104.48(9) . . ?
C8 C13 C5 137.84(10) . . ?
C9 C14 C16 118.12(10) . . ?
C9 C14 C8 120.94(10) . . ?
C16 C14 C8 120.91(10) . . ?
C7 C15 C6 116.54(10) . . ?
C30 C16 C14 121.96(10) . . ?
C29 C17 C18 121.29(10) . . ?
C17 C18 C7 119.89(10) . . ?
C17 C18 C3 118.85(10) . . ?
C7 C18 C3 121.22(10) . . ?
C32 C19 C22 121.43(11) . . ?
C25 C20 C26 120.91(10) . . ?
C23 C21 C8 117.60(10) . . ?
C23 C21 C12 104.17(9) . . ?
C8 C21 C12 138.15(10) . . ?
C24 C22 C19 120.73(10) . . ?
C24 C22 C26 118.53(11) . . ?
C19 C22 C26 120.71(10) . . ?
O2 C23 C21 112.33(9) . . ?
O2 C23 C30 121.76(10) . . ?
C21 C23 C30 125.60(11) . . ?
C10 C24 C22 121.28(10) . . ?
C20 C25 C10 120.58(11) . . ?
C20 C26 C22 118.38(10) . . ?
C20 C26 C12 124.44(10) . . ?
C22 C26 C12 117.14(10) . . ?
C4 C27 C29 120.60(11) . . ?
O2 C28 C12 111.96(10) . . ?
O2 C28 C32 122.39(10) . . ?
C12 C28 C32 125.65(11) . . ?
C17 C29 C27 119.77(10) . . ?
C16 C30 C23 116.12(10) . . ?
C9 C31 C11 115.86(11) . . ?
C19 C32 C28 116.58(11) . . ?

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
C18 C3 C4 C27 -2.84(15) . . . . ?
C5 C3 C4 C27 -179.30(10) . . . . ?
C4 C3 C5 C6 166.87(10) . . . . ?
C18 C3 C5 C6 -9.62(14) . . . . ?
C4 C3 C5 C13 -4.10(18) . . . . ?
C18 C3 C5 C13 179.41(11) . . . . ?
C11 O1 C6 C5 -0.69(11) . . . . ?
C11 O1 C6 C15 -178.94(10) . . . . ?
C3 C5 C6 O1 -169.02(8) . . . . ?
C13 C5 C6 O1 4.62(11) . . . . ?
C3 C5 C6 C15 9.15(16) . . . . ?
C13 C5 C6 C15 -177.21(10) . . . . ?
C6 O1 C11 C13 -3.91(11) . . . . ?
C6 O1 C11 C31 172.35(10) . . . . ?
O1 C11 C13 C8 -175.05(9) . . . . ?
C31 C11 C13 C8 8.89(16) . . . . ?
O1 C11 C13 C5 6.61(11) . . . . ?
C31 C11 C13 C5 -169.44(10) . . . . ?
C21 C8 C13 C11 162.03(10) . . . . ?
C14 C8 C13 C11 -15.81(14) . . . . ?
C21 C8 C13 C5 -20.4(2) . . . . ?
C14 C8 C13 C5 161.79(11) . . . . ?
C6 C5 C13 C11 -6.56(11) . . . . ?
C3 C5 C13 C11 165.13(11) . . . . ?
C6 C5 C13 C8 175.64(12) . . . . ?
C3 C5 C13 C8 -12.7(2) . . . . ?
C31 C9 C14 C16 179.36(10) . . . . ?
C31 C9 C14 C8 -2.54(16) . . . . ?
C21 C8 C14 C9 -164.92(9) . . . . ?
C13 C8 C14 C9 13.21(14) . . . . ?
C21 C8 C14 C16 13.12(14) . . . . ?
C13 C8 C14 C16 -168.75(9) . . . . ?
C18 C7 C15 C6 -3.74(16) . . . . ?
O1 C6 C15 C7 175.69(10) . . . . ?
C5 C6 C15 C7 -2.31(17) . . . . ?
C9 C14 C16 C30 176.42(10) . . . . ?
C8 C14 C16 C30 -1.67(16) . . . . ?
C29 C17 C18 C7 173.51(10) . . . . ?
C29 C17 C18 C3 -4.08(16) . . . . ?
C15 C7 C18 C17 -174.95(11) . . . . ?
C15 C7 C18 C3 2.58(16) . . . . ?
C4 C3 C18 C17 5.16(14) . . . . ?
C5 C3 C18 C17 -178.11(9) . . . . ?
C4 C3 C18 C7 -172.39(9) . . . . ?
C5 C3 C18 C7 4.33(14) . . . . ?
C14 C8 C21 C23 -16.55(14) . . . . ?
C13 C8 C21 C23 165.61(10) . . . . ?
C14 C8 C21 C12 159.36(12) . . . . ?
C13 C8 C21 C12 -18.5(2) . . . . ?
C28 C12 C21 C23 -6.93(11) . . . . ?
C26 C12 C21 C23 167.21(12) . . . . ?
C28 C12 C21 C8 176.82(12) . . . . ?
C26 C12 C21 C8 -9.1(2) . . . . ?
C32 C19 C22 C24 -176.49(11) . . . . ?
C32 C19 C22 C26 1.50(17) . . . . ?
C28 O2 C23 C21 -3.24(11) . . . . ?
C28 O2 C23 C30 170.79(10) . . . . ?
C8 C21 C23 O2 -176.42(9) . . . . ?
C12 C21 C23 O2 6.40(11) . . . . ?
C8 C21 C23 C30 9.83(16) . . . . ?
C12 C21 C23 C30 -167.35(10) . . . . ?
C25 C10 C24 C22 -1.97(17) . . . . ?
C19 C22 C24 C10 173.90(11) . . . . ?
C26 C22 C24 C10 -4.14(16) . . . . ?
C26 C20 C25 C10 0.15(16) . . . . ?
C24 C10 C25 C20 4.06(17) . . . . ?
C25 C20 C26 C22 -6.23(15) . . . . ?
C25 C20 C26 C12 176.40(10) . . . . ?
C24 C22 C26 C20 8.12(15) . . . . ?
C19 C22 C26 C20 -169.92(10) . . . . ?
C24 C22 C26 C12 -174.32(10) . . . . ?
C19 C22 C26 C12 7.64(15) . . . . ?
C28 C12 C26 C20 164.68(10) . . . . ?
C21 C12 C26 C20 -8.96(19) . . . . ?
C28 C12 C26 C22 -12.72(14) . . . . ?
C21 C12 C26 C22 173.64(11) . . . . ?
C3 C4 C27 C29 -0.74(16) . . . . ?
C23 O2 C28 C12 -1.62(12) . . . . ?
C23 O2 C28 C32 178.50(10) . . . . ?
C26 C12 C28 O2 -170.04(9) . . . . ?
C21 C12 C28 O2 5.45(12) . . . . ?
C26 C12 C28 C32 9.83(16) . . . . ?
C21 C12 C28 C32 -174.67(11) . . . . ?
C18 C17 C29 C27 0.49(16) . . . . ?
C4 C27 C29 C17 1.98(16) . . . . ?
C14 C16 C30 C23 -6.02(15) . . . . ?
O2 C23 C30 C16 -171.30(9) . . . . ?
C21 C23 C30 C16 1.90(16) . . . . ?
C14 C9 C31 C11 -5.33(16) . . . . ?
O1 C11 C31 C9 -173.63(9) . . . . ?
C13 C11 C31 C9 2.10(16) . . . . ?
C22 C19 C32 C28 -5.10(17) . . . . ?
O2 C28 C32 C19 179.15(10) . . . . ?
C12 C28 C32 C19 -0.72(18) . . . . ?

_refine_diff_density_max         0.183
_refine_diff_density_min         -0.202
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_423yan
_audit_block_doi                 10.5517/ccdc.csd.cc26qjl2
_database_code_depnum_ccdc_archive 'CCDC 2047444'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC00044F 2021
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Yanagi'
;Kyoto university
Japan
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-02-24 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         'C28 H16 O, C0.50 H0.50 Cl1.50'
_chemical_formula_sum            'C28.50 H16.50 Cl1.50 O'
_chemical_formula_weight         428.09

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           91
_space_group_name_H-M_alt        'P 41 2 2'
_space_group_name_Hall           'P 4w 2c'

_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, -y, -z+1/2'
'-x, y, -z'
'-y, -x, -z+1/4'
'y, x, -z+3/4'
'y, -x, z+3/4'
'-y, x, z+1/4'

_cell_length_a                   9.0201(9)
_cell_length_b                   9.0201(9)
_cell_length_c                   49.382(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4017.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    3290
_cell_measurement_theta_min      30.7
_cell_measurement_theta_max      72.9

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_F_000             1768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.437
_shelx_estimated_absorpt_T_min   0.528
_shelx_estimated_absorpt_T_max   0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.845
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            53658
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_theta_min         3.580
_diffrn_reflns_theta_max         65.995
_diffrn_reflns_theta_full        65.995
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3507
_reflns_number_gt                3284
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.614
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.1412P)²+7.1101P] 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 1131 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.478(5)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         3507
_refine_ls_number_parameters     299
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0853
_refine_ls_wR_factor_ref         0.2449
_refine_ls_wR_factor_gt          0.2422
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.028
_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
O1 O 0.3653(7) 0.4236(6) 0.64168(9) 0.0670(15) Uani 1 1 d . . . . .
C12 C 0.7986(7) 0.2765(7) 0.74398(12) 0.0441(14) Uani 1 1 d . . . . .
C13 C 0.5605(7) 0.1758(7) 0.73131(12) 0.0433(14) Uani 1 1 d . . . . .
C14 C 0.1853(11) 0.0000 0.7500 0.049(2) Uani 1 2 d S T P . .
C15 C 0.3452(10) 0.0000 0.7500 0.0425(19) Uani 1 2 d S T P . .
C17 C 0.5742(7) 0.2509(7) 0.70674(11) 0.0446(14) Uani 1 1 d . . . . .
C18 C 0.7611(7) 0.1817(7) 0.79740(12) 0.0468(15) Uani 1 1 d . . . . .
H1 H 0.7458 0.1520 0.8156 0.056 Uiso 1 1 calc R U . . .
C19 C 0.6710(6) 0.1966(7) 0.75138(12) 0.0411(13) Uani 1 1 d . . . . .
C20 C 0.4141(7) 0.1019(8) 0.73162(12) 0.0483(16) Uani 1 1 d . . . . .
C21 C 0.8140(8) 0.3372(8) 0.71743(13) 0.0501(15) Uani 1 1 d . . . . .
H2 H 0.9040 0.3844 0.7124 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3472(8) 0.4902(8) 0.66641(14) 0.0531(16) Uani 1 1 d . . . . .
C23 C 0.6544(7) 0.1538(7) 0.77875(12) 0.0455(15) Uani 1 1 d . . . . .
H3 H 0.5664 0.1042 0.7842 0.055 Uiso 1 1 calc R U . . .
C24 C 0.7029(8) 0.3283(8) 0.69964(13) 0.0499(16) Uani 1 1 d . . . . .
H4 H 0.7112 0.3739 0.6824 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3309(8) 0.1581(8) 0.71011(12) 0.0505(16) Uani 1 1 d . . . . .
C26 C 0.1820(8) 0.1368(8) 0.70755(14) 0.0550(17) Uani 1 1 d . . . . .
H5 H 0.1303 0.1704 0.6920 0.066 Uiso 1 1 calc R U . . .
C27 C 0.4057(8) 0.2786(8) 0.64028(13) 0.0531(17) Uani 1 1 d . . . . .
C28 C 0.4352(8) 0.1913(8) 0.66299(12) 0.0510(16) Uani 1 1 d . . . . .
C29 C 0.4259(8) 0.2553(8) 0.69155(12) 0.0501(16) Uani 1 1 d . . . . .
C30 C 0.1091(8) 0.0656(8) 0.72802(14) 0.0547(17) Uani 1 1 d . . . . .
H6 H 0.0040 0.0601 0.7275 0.066 Uiso 1 1 calc R U . . .
C31 C 0.8934(8) 0.2535(8) 0.79036(13) 0.0520(16) Uani 1 1 d . . . . .
H7 H 0.9687 0.2695 0.8035 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9120(7) 0.3004(8) 0.76402(13) 0.0488(15) Uani 1 1 d . . . . .
H8 H 1.0012 0.3492 0.7590 0.059 Uiso 1 1 calc R U . . .
C33 C 0.3711(8) 0.4139(8) 0.69052(12) 0.0514(16) Uani 1 1 d . . . . .
C34 C 0.3022(9) 0.6362(9) 0.66632(15) 0.0607(18) Uani 1 1 d . . . . .
H9 H 0.2863 0.6849 0.6495 0.073 Uiso 1 1 calc R U . . .
C35 C 0.2800(8) 0.7119(9) 0.68975(16) 0.0605(19) Uani 1 1 d . . . . .
H10 H 0.2496 0.8128 0.6894 0.073 Uiso 1 1 calc R U . . .
C36 C 0.4609(10) 0.0750(11) 0.61083(15) 0.072(2) Uani 1 1 d . . . . .
H11 H 0.4713 0.0357 0.5931 0.087 Uiso 1 1 calc R U . . .
C37 C 0.4194(9) 0.2208(10) 0.61426(13) 0.063(2) Uani 1 1 d . . . . .
H12 H 0.4003 0.2816 0.5989 0.076 Uiso 1 1 calc R U . . .
C38 C 0.3452(11) 0.4941(10) 0.71440(15) 0.075(3) Uani 1 1 d . . . . .
H13 H 0.3578 0.4458 0.7313 0.090 Uiso 1 1 calc R U . . .
C39 C 0.4745(10) 0.0440(9) 0.65827(14) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.4931 -0.0186 0.6734 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3022(11) 0.6398(10) 0.71407(17) 0.074(2) Uani 1 1 d . . . . .
H15 H 0.2877 0.6914 0.7306 0.089 Uiso 1 1 calc R U . . .
C41 C 0.4874(11) -0.0138(10) 0.63281(15) 0.072(2) Uani 1 1 d . . . . .
H16 H 0.5144 -0.1147 0.6304 0.086 Uiso 1 1 calc R U . . .
C42 C 0.9274(19) 0.009(3) 0.6239(3) 0.107(6) Uani 0.5 1 d D U P A -1
H17 H 0.8739 -0.0881 0.6239 0.129 Uiso 0.5 1 calc R U P A -1
Cl1 Cl 0.8774(7) 0.1171(6) 0.59609(8) 0.0586(11) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.901(2) 0.102(2) 0.6530(3) 0.222(7) Uani 0.5 1 d D U P A -1
Cl3 Cl 1.1163(7) -0.0156(8) 0.6243(2) 0.133(2) Uani 0.5 1 d D U P A -1


_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 C27 1.360(9) . ?
O1 C22 1.371(8) . ?
C12 C19 1.406(9) . ?
C12 C21 1.428(9) . ?
C12 C32 1.440(9) . ?
C13 C17 1.395(9) . ?
C13 C19 1.418(9) . ?
C13 C20 1.479(9) . ?
C14 C30 1.415(9) 3_556 ?
C14 C30 1.415(9) . ?
C14 C15 1.442(13) . ?
C15 C20 1.433(8) . ?
C15 C20 1.433(8) 3_556 ?
C17 C24 1.400(10) . ?
C17 C29 1.534(9) . ?
C18 C23 1.355(9) . ?
C18 C31 1.402(10) . ?
C18 H1 0.9500 . ?
C19 C23 1.414(8) . ?
C20 C25 1.396(9) . ?
C21 C24 1.335(10) . ?
C21 H2 0.9500 . ?
C22 C34 1.378(11) . ?
C22 C33 1.391(10) . ?
C23 H3 0.9500 . ?
C24 H4 0.9500 . ?
C25 C26 1.363(10) . ?
C25 C29 1.530(10) . ?
C26 C30 1.366(11) . ?
C26 H5 0.9500 . ?
C27 C37 1.392(9) . ?
C27 C28 1.396(10) . ?
C28 C39 1.394(11) . ?
C28 C29 1.526(8) . ?
C29 C33 1.515(10) . ?
C30 H6 0.9500 . ?
C31 C32 1.378(9) . ?
C31 H7 0.9500 . ?
C32 H8 0.9500 . ?
C33 C38 1.403(10) . ?
C34 C35 1.359(10) . ?
C34 H9 0.9500 . ?
C35 C40 1.380(12) . ?
C35 H10 0.9500 . ?
C36 C41 1.370(12) . ?
C36 C37 1.378(12) . ?
C36 H11 0.9500 . ?
C37 H12 0.9500 . ?
C38 C40 1.370(11) . ?
C38 H13 0.9500 . ?
C39 C41 1.366(10) . ?
C39 H14 0.9500 . ?
C40 H15 0.9500 . ?
C41 H16 0.9500 . ?
C42 Cl2 1.678(18) . ?
C42 Cl3 1.719(16) . ?
C42 Cl1 1.743(17) . ?
C42 H17 1.0000 . ?

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
C27 O1 C22 119.9(6) . . ?
C19 C12 C21 121.0(6) . . ?
C19 C12 C32 118.7(6) . . ?
C21 C12 C32 120.3(6) . . ?
C17 C13 C19 118.8(6) . . ?
C17 C13 C20 107.9(5) . . ?
C19 C13 C20 132.8(6) . . ?
C30 C14 C30 121.8(9) 3_556 . ?
C30 C14 C15 119.1(5) 3_556 . ?
C30 C14 C15 119.1(5) . . ?
C20 C15 C20 128.6(9) . 3_556 ?
C20 C15 C14 115.7(4) . . ?
C20 C15 C14 115.7(4) 3_556 . ?
C13 C17 C24 122.2(6) . . ?
C13 C17 C29 111.1(6) . . ?
C24 C17 C29 126.0(6) . . ?
C23 C18 C31 121.5(6) . . ?
C23 C18 H1 119.3 . . ?
C31 C18 H1 119.3 . . ?
C12 C19 C23 118.3(6) . . ?
C12 C19 C13 117.5(6) . . ?
C23 C19 C13 123.9(6) . . ?
C25 C20 C15 118.8(6) . . ?
C25 C20 C13 107.9(6) . . ?
C15 C20 C13 133.1(6) . . ?
C24 C21 C12 120.5(6) . . ?
C24 C21 H2 119.7 . . ?
C12 C21 H2 119.7 . . ?
O1 C22 C34 116.8(6) . . ?
O1 C22 C33 121.8(6) . . ?
C34 C22 C33 121.4(6) . . ?
C18 C23 C19 121.6(6) . . ?
C18 C23 H3 119.2 . . ?
C19 C23 H3 119.2 . . ?
C21 C24 C17 119.2(6) . . ?
C21 C24 H4 120.4 . . ?
C17 C24 H4 120.4 . . ?
C26 C25 C20 123.3(7) . . ?
C26 C25 C29 125.3(6) . . ?
C20 C25 C29 111.3(6) . . ?
C25 C26 C30 118.2(7) . . ?
C25 C26 H5 120.9 . . ?
C30 C26 H5 120.9 . . ?
O1 C27 C37 115.5(7) . . ?
O1 C27 C28 123.6(6) . . ?
C37 C27 C28 120.9(7) . . ?
C39 C28 C27 116.9(6) . . ?
C39 C28 C29 121.9(6) . . ?
C27 C28 C29 121.2(6) . . ?
C33 C29 C28 110.1(5) . . ?
C33 C29 C25 112.2(6) . . ?
C28 C29 C25 111.6(6) . . ?
C33 C29 C17 109.0(6) . . ?
C28 C29 C17 113.2(6) . . ?
C25 C29 C17 100.4(5) . . ?
C26 C30 C14 122.0(7) . . ?
C26 C30 H6 119.0 . . ?
C14 C30 H6 119.0 . . ?
C32 C31 C18 118.7(6) . . ?
C32 C31 H7 120.7 . . ?
C18 C31 H7 120.7 . . ?
C31 C32 C12 121.1(6) . . ?
C31 C32 H8 119.4 . . ?
C12 C32 H8 119.4 . . ?
C22 C33 C38 116.0(7) . . ?
C22 C33 C29 123.1(6) . . ?
C38 C33 C29 120.9(6) . . ?
C35 C34 C22 121.4(7) . . ?
C35 C34 H9 119.3 . . ?
C22 C34 H9 119.3 . . ?
C34 C35 C40 118.9(7) . . ?
C34 C35 H10 120.6 . . ?
C40 C35 H10 120.6 . . ?
C41 C36 C37 120.5(7) . . ?
C41 C36 H11 119.7 . . ?
C37 C36 H11 119.7 . . ?
C36 C37 C27 119.7(7) . . ?
C36 C37 H12 120.2 . . ?
C27 C37 H12 120.2 . . ?
C40 C38 C33 122.1(7) . . ?
C40 C38 H13 119.0 . . ?
C33 C38 H13 119.0 . . ?
C41 C39 C28 122.6(7) . . ?
C41 C39 H14 118.7 . . ?
C28 C39 H14 118.7 . . ?
C38 C40 C35 120.2(7) . . ?
C38 C40 H15 119.9 . . ?
C35 C40 H15 119.9 . . ?
C39 C41 C36 119.4(8) . . ?
C39 C41 H16 120.3 . . ?
C36 C41 H16 120.3 . . ?
Cl2 C42 Cl3 101.3(12) . . ?
Cl2 C42 Cl1 111.0(13) . . ?
Cl3 C42 Cl1 109.8(13) . . ?
Cl2 C42 H17 111.5 . . ?
Cl3 C42 H17 111.5 . . ?
Cl1 C42 H17 111.5 . . ?

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
C30 C14 C15 C20 -163.2(4) 3_556 . . . ?
C30 C14 C15 C20 16.8(4) . . . . ?
C30 C14 C15 C20 16.7(4) 3_556 . . 3_556 ?
C30 C14 C15 C20 -163.3(4) . . . 3_556 ?
C19 C13 C17 C24 9.6(9) . . . . ?
C20 C13 C17 C24 -177.7(6) . . . . ?
C19 C13 C17 C29 -162.0(6) . . . . ?
C20 C13 C17 C29 10.7(7) . . . . ?
C21 C12 C19 C23 -172.9(6) . . . . ?
C32 C12 C19 C23 5.1(9) . . . . ?
C21 C12 C19 C13 1.5(9) . . . . ?
C32 C12 C19 C13 179.5(5) . . . . ?
C17 C13 C19 C12 -8.3(8) . . . . ?
C20 C13 C19 C12 -178.9(6) . . . . ?
C17 C13 C19 C23 165.8(6) . . . . ?
C20 C13 C19 C23 -4.8(11) . . . . ?
C20 C15 C20 C25 160.9(6) 3_556 . . . ?
C14 C15 C20 C25 -19.1(6) . . . . ?
C20 C15 C20 C13 -25.0(6) 3_556 . . . ?
C14 C15 C20 C13 155.0(6) . . . . ?
C17 C13 C20 C25 -12.1(7) . . . . ?
C19 C13 C20 C25 159.2(7) . . . . ?
C17 C13 C20 C15 173.3(6) . . . . ?
C19 C13 C20 C15 -15.3(12) . . . . ?
C19 C12 C21 C24 4.7(9) . . . . ?
C32 C12 C21 C24 -173.3(6) . . . . ?
C27 O1 C22 C34 -178.3(7) . . . . ?
C27 O1 C22 C33 0.9(11) . . . . ?
C31 C18 C23 C19 -0.5(10) . . . . ?
C12 C19 C23 C18 -3.2(9) . . . . ?
C13 C19 C23 C18 -177.2(6) . . . . ?
C12 C21 C24 C17 -3.8(10) . . . . ?
C13 C17 C24 C21 -3.4(10) . . . . ?
C29 C17 C24 C21 166.9(6) . . . . ?
C15 C20 C25 C26 8.9(10) . . . . ?
C13 C20 C25 C26 -166.5(6) . . . . ?
C15 C20 C25 C29 -175.7(5) . . . . ?
C13 C20 C25 C29 8.9(7) . . . . ?
C20 C25 C26 C30 4.7(10) . . . . ?
C29 C25 C26 C30 -170.1(6) . . . . ?
C22 O1 C27 C37 179.2(7) . . . . ?
C22 O1 C27 C28 -2.0(11) . . . . ?
O1 C27 C28 C39 179.6(8) . . . . ?
C37 C27 C28 C39 -1.7(12) . . . . ?
O1 C27 C28 C29 -0.9(12) . . . . ?
C37 C27 C28 C29 177.8(7) . . . . ?
C39 C28 C29 C33 -176.3(7) . . . . ?
C27 C28 C29 C33 4.3(10) . . . . ?
C39 C28 C29 C25 -50.9(10) . . . . ?
C27 C28 C29 C25 129.6(7) . . . . ?
C39 C28 C29 C17 61.4(10) . . . . ?
C27 C28 C29 C17 -118.0(7) . . . . ?
C26 C25 C29 C33 57.2(8) . . . . ?
C20 C25 C29 C33 -118.1(6) . . . . ?
C26 C25 C29 C28 -67.0(9) . . . . ?
C20 C25 C29 C28 117.7(6) . . . . ?
C26 C25 C29 C17 172.8(6) . . . . ?
C20 C25 C29 C17 -2.5(7) . . . . ?
C13 C17 C29 C33 112.8(6) . . . . ?
C24 C17 C29 C33 -58.4(8) . . . . ?
C13 C17 C29 C28 -124.3(6) . . . . ?
C24 C17 C29 C28 64.5(9) . . . . ?
C13 C17 C29 C25 -5.3(7) . . . . ?
C24 C17 C29 C25 -176.5(6) . . . . ?
C25 C26 C30 C14 -7.1(10) . . . . ?
C30 C14 C30 C26 176.1(7) 3_556 . . . ?
C15 C14 C30 C26 -3.9(7) . . . . ?
C23 C18 C31 C32 2.1(10) . . . . ?
C18 C31 C32 C12 -0.1(10) . . . . ?
C19 C12 C32 C31 -3.6(9) . . . . ?
C21 C12 C32 C31 174.4(6) . . . . ?
O1 C22 C33 C38 -178.5(7) . . . . ?
C34 C22 C33 C38 0.6(12) . . . . ?
O1 C22 C33 C29 3.1(12) . . . . ?
C34 C22 C33 C29 -177.7(7) . . . . ?
C28 C29 C33 C22 -5.4(10) . . . . ?
C25 C29 C33 C22 -130.3(7) . . . . ?
C17 C29 C33 C22 119.4(7) . . . . ?
C28 C29 C33 C38 176.3(8) . . . . ?
C25 C29 C33 C38 51.4(9) . . . . ?
C17 C29 C33 C38 -58.9(9) . . . . ?
O1 C22 C34 C35 179.5(7) . . . . ?
C33 C22 C34 C35 0.3(12) . . . . ?
C22 C34 C35 C40 -0.5(12) . . . . ?
C41 C36 C37 C27 0.6(14) . . . . ?
O1 C27 C37 C36 179.6(8) . . . . ?
C28 C27 C37 C36 0.8(13) . . . . ?
C22 C33 C38 C40 -1.5(14) . . . . ?
C29 C33 C38 C40 176.9(9) . . . . ?
C27 C28 C39 C41 1.4(13) . . . . ?
C29 C28 C39 C41 -178.1(8) . . . . ?
C33 C38 C40 C35 1.4(16) . . . . ?
C34 C35 C40 C38 -0.4(14) . . . . ?
C28 C39 C41 C36 0.0(15) . . . . ?
C37 C36 C41 C39 -1.0(15) . . . . ?

_refine_diff_density_max         0.932
_refine_diff_density_min         -0.481
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_191108ueta_a
_audit_block_doi                 10.5517/ccdc.csd.cc26qjj0
_database_code_depnum_ccdc_archive 'CCDC 2047442'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC00044F 2021
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Yanagi'
;Kyoto university
Japan
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-02-24 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         'C30 H18 N2'
_chemical_formula_sum            'C30 H18 N2'
_chemical_formula_weight         406.46

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'

_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                   15.99580(10)
_cell_length_b                   15.94920(10)
_cell_length_c                   7.81480(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.5160(10)
_cell_angle_gamma                90
_cell_volume                     1993.02(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    19236
_cell_measurement_theta_min      2.7750
_cell_measurement_theta_max      72.7080

_exptl_crystal_description       Prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.613
_shelx_estimated_absorpt_T_min   0.847
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_T_min  0.73978
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            27002
_diffrn_reflns_av_unetI/netI     0.0111
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.763
_diffrn_reflns_theta_max         72.897
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3935
_reflns_number_gt                3738
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0482P)²+0.6572P] 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         3935
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0948
_refine_ls_wR_factor_gt          0.0937
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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
N1 N 0.19332(6) 0.29719(6) -0.02631(12) 0.0283(2) Uani 1 1 d . . . . .
H1 H 0.1703 0.2643 -0.1047 0.034 Uiso 1 1 calc R U . . .
N2 N 0.47444(6) 0.58172(7) 0.37356(13) 0.0323(2) Uani 1 1 d . . . . .
H2 H 0.5201 0.6025 0.4225 0.039 Uiso 1 1 calc R U . . .
C12 C 0.20990(7) 0.38063(6) 0.20652(14) 0.0220(2) Uani 1 1 d . . . . .
C13 C 0.25644(7) 0.59809(7) 0.25718(13) 0.0225(2) Uani 1 1 d . . . . .
C14 C 0.19996(7) 0.56740(7) 0.12953(14) 0.0230(2) Uani 1 1 d . . . . .
H3 H 0.2169 0.5230 0.0572 0.028 Uiso 1 1 calc R U . . .
C15 C 0.18516(7) 0.40933(6) 0.37168(14) 0.0222(2) Uani 1 1 d . . . . .
C16 C 0.28768(7) 0.37934(7) 0.11547(13) 0.0227(2) Uani 1 1 d . . . . .
C17 C 0.36799(7) 0.41873(7) 0.13634(13) 0.0235(2) Uani 1 1 d . . . . .
C18 C 0.09922(7) 0.40090(7) 0.41316(15) 0.0250(2) Uani 1 1 d . . . . .
C19 C 0.33942(7) 0.56630(7) 0.28669(13) 0.0236(2) Uani 1 1 d . . . . .
C20 C 0.15276(7) 0.33211(7) 0.10906(14) 0.0251(2) Uani 1 1 d . . . . .
C21 C 0.38679(7) 0.49490(7) 0.22660(14) 0.0241(2) Uani 1 1 d . . . . .
C22 C 0.24166(7) 0.43853(7) 0.50074(14) 0.0242(2) Uani 1 1 d . . . . .
H4 H 0.2996 0.4415 0.4780 0.029 Uiso 1 1 calc R U . . .
C23 C 0.12118(7) 0.60051(7) 0.10820(14) 0.0266(2) Uani 1 1 d . . . . .
H5 H 0.0841 0.5784 0.0226 0.032 Uiso 1 1 calc R U . . .
C24 C 0.27554(7) 0.32176(7) -0.01974(14) 0.0264(2) Uani 1 1 d . . . . .
C25 C 0.23138(8) 0.66909(7) 0.35463(14) 0.0273(2) Uani 1 1 d . . . . .
C26 C 0.47091(7) 0.51075(8) 0.27426(14) 0.0288(3) Uani 1 1 d . . . . .
C27 C 0.06814(7) 0.32238(7) 0.15158(16) 0.0293(3) Uani 1 1 d . . . . .
H6 H 0.0306 0.2909 0.0806 0.035 Uiso 1 1 calc R U . . .
C28 C 0.39563(7) 0.61537(8) 0.38478(15) 0.0286(3) Uani 1 1 d . . . . .
C29 C 0.14951(8) 0.70090(7) 0.33086(15) 0.0308(3) Uani 1 1 d . . . . .
H7 H 0.1320 0.7468 0.3986 0.037 Uiso 1 1 calc R U . . .
C30 C 0.43638(7) 0.37734(7) 0.05736(15) 0.0283(3) Uani 1 1 d . . . . .
C31 C 0.09504(8) 0.66703(7) 0.21235(15) 0.0300(3) Uani 1 1 d . . . . .
H8 H 0.0397 0.6883 0.2003 0.036 Uiso 1 1 calc R U . . .
C32 C 0.21409(8) 0.46259(8) 0.65821(15) 0.0301(3) Uani 1 1 d . . . . .
H9 H 0.2531 0.4817 0.7432 0.036 Uiso 1 1 calc R U . . .
C33 C 0.04182(7) 0.35960(7) 0.29791(16) 0.0289(3) Uani 1 1 d . . . . .
H10 H -0.0159 0.3580 0.3237 0.035 Uiso 1 1 calc R U . . .
C34 C 0.07267(7) 0.42886(7) 0.57466(16) 0.0299(3) Uani 1 1 d . . . . .
H11 H 0.0150 0.4265 0.6003 0.036 Uiso 1 1 calc R U . . .
C35 C 0.42025(8) 0.31486(8) -0.06982(16) 0.0324(3) Uani 1 1 d . . . . .
H12 H 0.4663 0.2893 -0.1236 0.039 Uiso 1 1 calc R U . . .
C36 C 0.12868(8) 0.45926(8) 0.69468(15) 0.0325(3) Uani 1 1 d . . . . .
H13 H 0.1098 0.4781 0.8024 0.039 Uiso 1 1 calc R U . . .
C37 C 0.37077(9) 0.68551(8) 0.48058(16) 0.0350(3) Uani 1 1 d . . . . .
H14 H 0.4099 0.7150 0.5516 0.042 Uiso 1 1 calc R U . . .
C38 C 0.52022(8) 0.40003(8) 0.10274(16) 0.0332(3) Uani 1 1 d . . . . .
H15 H 0.5649 0.3706 0.0524 0.040 Uiso 1 1 calc R U . . .
C39 C 0.34153(8) 0.29052(7) -0.11704(15) 0.0314(3) Uani 1 1 d . . . . .
H16 H 0.3315 0.2541 -0.2115 0.038 Uiso 1 1 calc R U . . .
C40 C 0.53814(7) 0.46270(9) 0.21621(16) 0.0343(3) Uani 1 1 d . . . . .
H17 H 0.5939 0.4735 0.2547 0.041 Uiso 1 1 calc R U . . .
C41 C 0.28960(9) 0.70982(8) 0.46883(16) 0.0340(3) Uani 1 1 d . . . . .
H18 H 0.2711 0.7548 0.5379 0.041 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
N1 C24 1.3719(15) . ?
N1 C20 1.3735(15) . ?
N1 H1 0.8800 . ?
N2 C26 1.3727(16) . ?
N2 C28 1.3752(16) . ?
N2 H2 0.8800 . ?
C12 C20 1.4062(15) . ?
C12 C15 1.4350(15) . ?
C12 C16 1.4497(15) . ?
C13 C14 1.4154(15) . ?
C13 C25 1.4279(15) . ?
C13 C19 1.4338(16) . ?
C14 C23 1.3724(16) . ?
C14 H3 0.9500 . ?
C15 C22 1.4151(15) . ?
C15 C18 1.4270(15) . ?
C16 C24 1.4096(15) . ?
C16 C17 1.4353(15) . ?
C17 C30 1.4316(15) . ?
C17 C21 1.4327(16) . ?
C18 C34 1.4144(16) . ?
C18 C33 1.4298(16) . ?
C19 C28 1.4043(15) . ?
C19 C21 1.4527(16) . ?
C20 C27 1.4108(16) . ?
C21 C26 1.4094(15) . ?
C22 C32 1.3730(16) . ?
C22 H4 0.9500 . ?
C23 C31 1.4074(16) . ?
C23 H5 0.9500 . ?
C24 C39 1.4082(16) . ?
C25 C29 1.4121(17) . ?
C25 C41 1.4289(17) . ?
C26 C40 1.4054(17) . ?
C27 C33 1.3649(18) . ?
C27 H6 0.9500 . ?
C28 C37 1.4092(18) . ?
C29 C31 1.3660(18) . ?
C29 H7 0.9500 . ?
C30 C38 1.4247(17) . ?
C30 C35 1.4262(17) . ?
C31 H8 0.9500 . ?
C32 C36 1.4040(17) . ?
C32 H9 0.9500 . ?
C33 H10 0.9500 . ?
C34 C36 1.3686(18) . ?
C34 H11 0.9500 . ?
C35 C39 1.3594(18) . ?
C35 H12 0.9500 . ?
C36 H13 0.9500 . ?
C37 C41 1.3559(19) . ?
C37 H14 0.9500 . ?
C38 C40 1.3616(19) . ?
C38 H15 0.9500 . ?
C39 H16 0.9500 . ?
C40 H17 0.9500 . ?
C41 H18 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
C24 N1 C20 109.10(9) . . ?
C24 N1 H1 125.4 . . ?
C20 N1 H1 125.4 . . ?
C26 N2 C28 109.50(9) . . ?
C26 N2 H2 125.3 . . ?
C28 N2 H2 125.3 . . ?
C20 C12 C15 118.16(10) . . ?
C20 C12 C16 106.28(9) . . ?
C15 C12 C16 134.97(10) . . ?
C14 C13 C25 117.85(10) . . ?
C14 C13 C19 124.19(10) . . ?
C25 C13 C19 117.81(10) . . ?
C23 C14 C13 121.30(10) . . ?
C23 C14 H3 119.4 . . ?
C13 C14 H3 119.4 . . ?
C22 C15 C18 118.03(10) . . ?
C22 C15 C12 124.05(10) . . ?
C18 C15 C12 117.68(10) . . ?
C24 C16 C17 118.39(10) . . ?
C24 C16 C12 105.91(9) . . ?
C17 C16 C12 135.66(10) . . ?
C30 C17 C21 116.77(10) . . ?
C30 C17 C16 116.17(10) . . ?
C21 C17 C16 127.06(10) . . ?
C34 C18 C15 119.13(10) . . ?
C34 C18 C33 120.29(10) . . ?
C15 C18 C33 120.45(10) . . ?
C28 C19 C13 117.86(10) . . ?
C28 C19 C21 106.34(10) . . ?
C13 C19 C21 135.55(10) . . ?
N1 C20 C12 109.07(10) . . ?
N1 C20 C27 127.77(10) . . ?
C12 C20 C27 123.15(11) . . ?
C26 C21 C17 117.95(10) . . ?
C26 C21 C19 106.05(10) . . ?
C17 C21 C19 135.99(10) . . ?
C32 C22 C15 121.10(10) . . ?
C32 C22 H4 119.5 . . ?
C15 C22 H4 119.5 . . ?
C14 C23 C31 120.38(11) . . ?
C14 C23 H5 119.8 . . ?
C31 C23 H5 119.8 . . ?
N1 C24 C39 127.61(11) . . ?
N1 C24 C16 109.09(10) . . ?
C39 C24 C16 123.02(11) . . ?
C29 C25 C13 119.16(10) . . ?
C29 C25 C41 120.37(11) . . ?
C13 C25 C41 120.40(11) . . ?
N2 C26 C40 127.71(11) . . ?
N2 C26 C21 108.79(10) . . ?
C40 C26 C21 123.38(11) . . ?
C33 C27 C20 117.95(10) . . ?
C33 C27 H6 121.0 . . ?
C20 C27 H6 121.0 . . ?
N2 C28 C19 108.81(10) . . ?
N2 C28 C37 128.01(11) . . ?
C19 C28 C37 123.15(11) . . ?
C31 C29 C25 121.31(11) . . ?
C31 C29 H7 119.3 . . ?
C25 C29 H7 119.3 . . ?
C38 C30 C35 120.18(11) . . ?
C38 C30 C17 120.04(11) . . ?
C35 C30 C17 119.76(11) . . ?
C29 C31 C23 119.76(11) . . ?
C29 C31 H8 120.1 . . ?
C23 C31 H8 120.1 . . ?
C22 C32 C36 120.59(11) . . ?
C22 C32 H9 119.7 . . ?
C36 C32 H9 119.7 . . ?
C27 C33 C18 121.39(10) . . ?
C27 C33 H10 119.3 . . ?
C18 C33 H10 119.3 . . ?
C36 C34 C18 121.11(11) . . ?
C36 C34 H11 119.4 . . ?
C18 C34 H11 119.4 . . ?
C39 C35 C30 122.54(11) . . ?
C39 C35 H12 118.7 . . ?
C30 C35 H12 118.7 . . ?
C34 C36 C32 119.81(11) . . ?
C34 C36 H13 120.1 . . ?
C32 C36 H13 120.1 . . ?
C41 C37 C28 118.30(11) . . ?
C41 C37 H14 120.8 . . ?
C28 C37 H14 120.8 . . ?
C40 C38 C30 121.94(11) . . ?
C40 C38 H15 119.0 . . ?
C30 C38 H15 119.0 . . ?
C35 C39 C24 117.04(11) . . ?
C35 C39 H16 121.5 . . ?
C24 C39 H16 121.5 . . ?
C38 C40 C26 117.44(11) . . ?
C38 C40 H17 121.3 . . ?
C26 C40 H17 121.3 . . ?
C37 C41 C25 121.30(11) . . ?
C37 C41 H18 119.4 . . ?
C25 C41 H18 119.4 . . ?

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
C25 C13 C14 C23 -4.80(15) . . . . ?
C19 C13 C14 C23 179.84(10) . . . . ?
C20 C12 C15 C22 162.46(10) . . . . ?
C16 C12 C15 C22 -7.32(19) . . . . ?
C20 C12 C15 C18 -11.80(14) . . . . ?
C16 C12 C15 C18 178.42(11) . . . . ?
C20 C12 C16 C24 -7.07(11) . . . . ?
C15 C12 C16 C24 163.55(11) . . . . ?
C20 C12 C16 C17 175.43(12) . . . . ?
C15 C12 C16 C17 -14.0(2) . . . . ?
C24 C16 C17 C30 -20.06(15) . . . . ?
C12 C16 C17 C30 157.21(12) . . . . ?
C24 C16 C17 C21 159.60(11) . . . . ?
C12 C16 C17 C21 -23.1(2) . . . . ?
C22 C15 C18 C34 5.63(15) . . . . ?
C12 C15 C18 C34 -179.76(10) . . . . ?
C22 C15 C18 C33 -170.15(10) . . . . ?
C12 C15 C18 C33 4.47(15) . . . . ?
C14 C13 C19 C28 163.84(10) . . . . ?
C25 C13 C19 C28 -11.52(15) . . . . ?
C14 C13 C19 C21 -9.48(19) . . . . ?
C25 C13 C19 C21 175.16(11) . . . . ?
C24 N1 C20 C12 -0.04(12) . . . . ?
C24 N1 C20 C27 -179.23(11) . . . . ?
C15 C12 C20 N1 -168.01(9) . . . . ?
C16 C12 C20 N1 4.48(12) . . . . ?
C15 C12 C20 C27 11.24(16) . . . . ?
C16 C12 C20 C27 -176.28(10) . . . . ?
C30 C17 C21 C26 -18.12(15) . . . . ?
C16 C17 C21 C26 162.22(11) . . . . ?
C30 C17 C21 C19 161.45(12) . . . . ?
C16 C17 C21 C19 -18.2(2) . . . . ?
C28 C19 C21 C26 -7.17(12) . . . . ?
C13 C19 C21 C26 166.68(12) . . . . ?
C28 C19 C21 C17 173.22(12) . . . . ?
C13 C19 C21 C17 -12.9(2) . . . . ?
C18 C15 C22 C32 -3.63(16) . . . . ?
C12 C15 C22 C32 -177.87(10) . . . . ?
C13 C14 C23 C31 0.82(16) . . . . ?
C20 N1 C24 C39 169.36(11) . . . . ?
C20 N1 C24 C16 -4.62(13) . . . . ?
C17 C16 C24 N1 -174.75(9) . . . . ?
C12 C16 C24 N1 7.23(12) . . . . ?
C17 C16 C24 C39 10.93(16) . . . . ?
C12 C16 C24 C39 -167.08(10) . . . . ?
C14 C13 C25 C29 5.53(15) . . . . ?
C19 C13 C25 C29 -178.81(10) . . . . ?
C14 C13 C25 C41 -171.56(10) . . . . ?
C19 C13 C25 C41 4.10(16) . . . . ?
C28 N2 C26 C40 172.78(12) . . . . ?
C28 N2 C26 C21 -3.20(13) . . . . ?
C17 C21 C26 N2 -173.90(9) . . . . ?
C19 C21 C26 N2 6.41(12) . . . . ?
C17 C21 C26 C40 9.91(17) . . . . ?
C19 C21 C26 C40 -169.78(11) . . . . ?
N1 C20 C27 C33 176.65(11) . . . . ?
C12 C20 C27 C33 -2.44(17) . . . . ?
C26 N2 C28 C19 -1.51(13) . . . . ?
C26 N2 C28 C37 176.60(12) . . . . ?
C13 C19 C28 N2 -169.72(9) . . . . ?
C21 C19 C28 N2 5.42(12) . . . . ?
C13 C19 C28 C37 12.06(17) . . . . ?
C21 C19 C28 C37 -172.81(11) . . . . ?
C13 C25 C29 C31 -2.40(17) . . . . ?
C41 C25 C29 C31 174.70(11) . . . . ?
C21 C17 C30 C38 14.78(16) . . . . ?
C16 C17 C30 C38 -165.52(10) . . . . ?
C21 C17 C30 C35 -163.67(10) . . . . ?
C16 C17 C30 C35 16.02(16) . . . . ?
C25 C29 C31 C23 -1.68(18) . . . . ?
C14 C23 C31 C29 2.52(17) . . . . ?
C15 C22 C32 C36 -0.40(18) . . . . ?
C20 C27 C33 C18 -5.50(17) . . . . ?
C34 C18 C33 C27 -171.30(11) . . . . ?
C15 C18 C33 C27 4.43(17) . . . . ?
C15 C18 C34 C36 -3.76(17) . . . . ?
C33 C18 C34 C36 172.02(11) . . . . ?
C38 C30 C35 C39 179.56(11) . . . . ?
C17 C30 C35 C39 -1.99(18) . . . . ?
C18 C34 C36 C32 -0.31(18) . . . . ?
C22 C32 C36 C34 2.44(18) . . . . ?
N2 C28 C37 C41 177.87(12) . . . . ?
C19 C28 C37 C41 -4.27(18) . . . . ?
C35 C30 C38 C40 176.14(12) . . . . ?
C17 C30 C38 C40 -2.31(18) . . . . ?
C30 C35 C39 C24 -7.92(18) . . . . ?
N1 C24 C39 C35 -169.81(11) . . . . ?
C16 C24 C39 C35 3.40(17) . . . . ?
C30 C38 C40 C26 -6.60(18) . . . . ?
N2 C26 C40 C38 -172.69(12) . . . . ?
C21 C26 C40 C38 2.75(18) . . . . ?
C28 C37 C41 C25 -3.84(19) . . . . ?
C29 C25 C41 C37 -173.25(12) . . . . ?
C13 C25 C41 C37 3.81(18) . . . . ?

_refine_diff_density_max         0.159
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_9931yng_a
_audit_block_doi                 10.5517/ccdc.csd.cc26qjgy
_database_code_depnum_ccdc_archive 'CCDC 2047440'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC00044F 2021
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Yanagi'
;Kyoto university
Japan
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-02-24 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         'C30 H16 S2'
_chemical_formula_sum            'C30 H16 S2'
_chemical_formula_weight         440.55

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'
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                   9.338(3)
_cell_length_b                   13.622(3)
_cell_length_c                   16.299(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.204(7)
_cell_angle_gamma                90
_cell_volume                     2026.4(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    2447
_cell_measurement_theta_min      25.4
_cell_measurement_theta_max      69.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   0.543
_exptl_transmission_factor_max   0.688
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.497
_shelx_estimated_absorpt_T_min   0.542
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            53850
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         6.894
_diffrn_reflns_theta_max         69.098
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3750
_reflns_number_gt                3666
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0387P)²+1.3066P] 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         3750
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0794
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_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 0.24588(17) 0.31948(10) 0.12003(8) 0.0169(3) Uani 1 1 d . . . . .
H1 H 0.1777 0.2881 0.0764 0.020 Uiso 1 1 calc R U . . .
C2 C 0.39212(17) 0.31466(10) 0.12014(9) 0.0179(3) Uani 1 1 d . . . . .
H2 H 0.4248 0.2806 0.0766 0.021 Uiso 1 1 calc R U . . .
C3 C 0.49410(17) 0.36010(10) 0.18472(9) 0.0166(3) Uani 1 1 d . . . . .
H3 H 0.5959 0.3550 0.1857 0.020 Uiso 1 1 calc R U . . .
C4 C 0.44736(15) 0.41187(9) 0.24649(8) 0.0128(3) Uani 1 1 d . . . . .
H4 H 0.5176 0.4419 0.2899 0.015 Uiso 1 1 calc R U . . .
C5 C 0.29657(15) 0.42137(9) 0.24658(8) 0.0118(3) Uani 1 1 d . . . . .
C6 C 0.19425(16) 0.37044(10) 0.18366(8) 0.0141(3) Uani 1 1 d . . . . .
C7 C 0.04349(16) 0.36576(10) 0.18764(9) 0.0167(3) Uani 1 1 d . . . . .
H7 H -0.0244 0.3354 0.1433 0.020 Uiso 1 1 calc R U . . .
C8 C -0.00472(16) 0.40407(10) 0.25389(9) 0.0170(3) Uani 1 1 d . . . . .
H8 H -0.1034 0.3954 0.2590 0.020 Uiso 1 1 calc R U . . .
C9 C 0.09559(15) 0.45703(10) 0.31489(8) 0.0141(3) Uani 1 1 d . . . . .
C10 C 0.24053(15) 0.47507(10) 0.30913(8) 0.0118(3) Uani 1 1 d . . . . .
C11 C 0.31184(15) 0.54272(10) 0.37408(8) 0.0116(3) Uani 1 1 d . . . . .
C12 C 0.22678(15) 0.55664(10) 0.43442(8) 0.0135(3) Uani 1 1 d . . . . .
C13 C 0.28013(16) 0.60295(10) 0.51222(8) 0.0157(3) Uani 1 1 d . . . . .
H13 H 0.2188 0.6130 0.5511 0.019 Uiso 1 1 calc R U . . .
C14 C 0.42217(16) 0.63282(10) 0.52970(8) 0.0156(3) Uani 1 1 d . . . . .
H14 H 0.4644 0.6557 0.5845 0.019 Uiso 1 1 calc R U . . .
C15 C 0.50919(15) 0.63062(10) 0.46790(8) 0.0132(3) Uani 1 1 d . . . . .
C16 C 0.44732(15) 0.59677(9) 0.38479(8) 0.0115(3) Uani 1 1 d . . . . .
C17 C 0.52600(15) 0.62079(10) 0.32057(8) 0.0121(3) Uani 1 1 d . . . . .
C18 C 0.67523(15) 0.64415(10) 0.34700(9) 0.0146(3) Uani 1 1 d . . . . .
C19 C 0.74212(16) 0.66476(10) 0.43102(9) 0.0163(3) Uani 1 1 d . . . . .
H19 H 0.8438 0.6791 0.4468 0.020 Uiso 1 1 calc R U . . .
C20 C 0.65665(16) 0.66354(10) 0.48880(8) 0.0155(3) Uani 1 1 d . . . . .
H20 H 0.6963 0.6852 0.5444 0.019 Uiso 1 1 calc R U . . .
C21 C 0.48218(15) 0.62283(10) 0.22923(8) 0.0125(3) Uani 1 1 d . . . . .
C22 C 0.60411(16) 0.62982(10) 0.19251(9) 0.0158(3) Uani 1 1 d . . . . .
C23 C 0.59554(17) 0.61960(11) 0.10546(9) 0.0199(3) Uani 1 1 d . . . . .
H23 H 0.6809 0.6245 0.0827 0.024 Uiso 1 1 calc R U . . .
C24 C 0.46224(17) 0.60252(11) 0.05491(9) 0.0191(3) Uani 1 1 d . . . . .
H24 H 0.4559 0.5888 -0.0029 0.023 Uiso 1 1 calc R U . . .
C25 C 0.33208(16) 0.60480(10) 0.08719(8) 0.0150(3) Uani 1 1 d . . . . .
C26 C 0.33991(15) 0.62308(9) 0.17404(8) 0.0124(3) Uani 1 1 d . . . . .
C27 C 0.20795(15) 0.64404(10) 0.20000(8) 0.0134(3) Uani 1 1 d . . . . .
H27 H 0.2112 0.6638 0.2563 0.016 Uiso 1 1 calc R U . . .
C28 C 0.07496(16) 0.63614(10) 0.14479(9) 0.0166(3) Uani 1 1 d . . . . .
H28 H -0.0125 0.6508 0.1633 0.020 Uiso 1 1 calc R U . . .
C29 C 0.06689(17) 0.60660(11) 0.06140(9) 0.0187(3) Uani 1 1 d . . . . .
H29 H -0.0256 0.5961 0.0249 0.022 Uiso 1 1 calc R U . . .
C30 C 0.19329(17) 0.59313(10) 0.03315(9) 0.0179(3) Uani 1 1 d . . . . .
H30 H 0.1878 0.5756 -0.0238 0.022 Uiso 1 1 calc R U . . .
S1 S 0.05237(4) 0.50720(3) 0.40416(2) 0.01600(11) Uani 1 1 d . . . . .
S2 S 0.76627(4) 0.64907(3) 0.26493(2) 0.01910(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.367(2) . ?
C1 C6 1.415(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.374(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.414(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.4254(19) . ?
C5 C10 1.4402(19) . ?
C6 C7 1.424(2) . ?
C7 C8 1.359(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(2) . ?
C9 S1 1.7307(14) . ?
C10 C11 1.4544(19) . ?
C11 C12 1.4015(19) . ?
C11 C16 1.442(2) . ?
C12 C13 1.4097(19) . ?
C12 S1 1.7348(15) . ?
C13 C14 1.359(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.422(2) . ?
C14 H14 0.9500 . ?
C15 C20 1.419(2) . ?
C15 C16 1.4320(18) . ?
C16 C17 1.4378(19) . ?
C17 C18 1.405(2) . ?
C17 C21 1.4584(19) . ?
C18 C19 1.408(2) . ?
C18 S2 1.7313(15) . ?
C19 C20 1.357(2) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.397(2) . ?
C21 C26 1.4384(19) . ?
C22 C23 1.411(2) . ?
C22 S2 1.7318(15) . ?
C23 C24 1.360(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.423(2) . ?
C24 H24 0.9500 . ?
C25 C30 1.414(2) . ?
C25 C26 1.4238(19) . ?
C26 C27 1.414(2) . ?
C27 C28 1.375(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.404(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.367(2) . ?
C29 H29 0.9500 . ?
C30 H30 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
C2 C1 C6 121.19(13) . . ?
C2 C1 H1 119.4 . . ?
C6 C1 H1 119.4 . . ?
C1 C2 C3 119.91(13) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.34(14) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.22(13) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 118.09(12) . . ?
C4 C5 C10 123.92(12) . . ?
C6 C5 C10 117.90(13) . . ?
C1 C6 C7 120.31(13) . . ?
C1 C6 C5 119.07(13) . . ?
C7 C6 C5 120.51(13) . . ?
C8 C7 C6 121.04(13) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C7 C8 C9 118.29(13) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
C10 C9 C8 123.39(13) . . ?
C10 C9 S1 112.84(10) . . ?
C8 C9 S1 123.78(11) . . ?
C9 C10 C5 117.39(12) . . ?
C9 C10 C11 111.30(12) . . ?
C5 C10 C11 131.16(13) . . ?
C12 C11 C16 117.31(12) . . ?
C12 C11 C10 110.87(12) . . ?
C16 C11 C10 131.80(12) . . ?
C11 C12 C13 123.15(13) . . ?
C11 C12 S1 112.66(10) . . ?
C13 C12 S1 124.16(11) . . ?
C14 C13 C12 117.79(13) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C15 121.60(13) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C20 C15 C14 119.61(12) . . ?
C20 C15 C16 120.38(13) . . ?
C14 C15 C16 120.01(13) . . ?
C15 C16 C17 116.70(12) . . ?
C15 C16 C11 116.55(12) . . ?
C17 C16 C11 126.75(12) . . ?
C18 C17 C16 117.04(12) . . ?
C18 C17 C21 110.77(12) . . ?
C16 C17 C21 132.15(12) . . ?
C17 C18 C19 123.40(13) . . ?
C17 C18 S2 112.90(10) . . ?
C19 C18 S2 123.66(11) . . ?
C20 C19 C18 117.86(13) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C19 C20 C15 121.35(13) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 C26 117.42(12) . . ?
C22 C21 C17 111.13(12) . . ?
C26 C21 C17 131.39(12) . . ?
C21 C22 C23 123.09(13) . . ?
C21 C22 S2 113.12(11) . . ?
C23 C22 S2 123.77(11) . . ?
C24 C23 C22 118.44(14) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C25 121.08(13) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C30 C25 C24 120.62(13) . . ?
C30 C25 C26 119.13(13) . . ?
C24 C25 C26 120.19(13) . . ?
C27 C26 C25 117.90(13) . . ?
C27 C26 C21 124.16(12) . . ?
C25 C26 C21 117.90(13) . . ?
C28 C27 C26 120.80(13) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C29 120.80(14) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.40(13) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C25 121.22(13) . . ?
C29 C30 H30 119.4 . . ?
C25 C30 H30 119.4 . . ?
C9 S1 C12 91.18(7) . . ?
C18 S2 C22 91.10(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
C6 C1 C2 C3 0.6(2) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C2 C3 C4 C5 -0.4(2) . . . . ?
C3 C4 C5 C6 3.92(19) . . . . ?
C3 C4 C5 C10 -179.61(13) . . . . ?
C2 C1 C6 C7 -173.17(13) . . . . ?
C2 C1 C6 C5 3.0(2) . . . . ?
C4 C5 C6 C1 -5.14(18) . . . . ?
C10 C5 C6 C1 178.17(12) . . . . ?
C4 C5 C6 C7 171.01(12) . . . . ?
C10 C5 C6 C7 -5.68(19) . . . . ?
C1 C6 C7 C8 171.89(13) . . . . ?
C5 C6 C7 C8 -4.2(2) . . . . ?
C6 C7 C8 C9 6.0(2) . . . . ?
C7 C8 C9 C10 2.4(2) . . . . ?
C7 C8 C9 S1 -178.11(11) . . . . ?
C8 C9 C10 C5 -12.1(2) . . . . ?
S1 C9 C10 C5 168.35(9) . . . . ?
C8 C9 C10 C11 171.86(12) . . . . ?
S1 C9 C10 C11 -7.72(14) . . . . ?
C4 C5 C10 C9 -163.22(12) . . . . ?
C6 C5 C10 C9 13.26(18) . . . . ?
C4 C5 C10 C11 11.9(2) . . . . ?
C6 C5 C10 C11 -171.61(13) . . . . ?
C9 C10 C11 C12 11.52(16) . . . . ?
C5 C10 C11 C12 -163.83(13) . . . . ?
C9 C10 C11 C16 -166.87(13) . . . . ?
C5 C10 C11 C16 17.8(2) . . . . ?
C16 C11 C12 C13 -13.81(19) . . . . ?
C10 C11 C12 C13 167.54(12) . . . . ?
C16 C11 C12 S1 168.21(9) . . . . ?
C10 C11 C12 S1 -10.44(14) . . . . ?
C11 C12 C13 C14 -1.8(2) . . . . ?
S1 C12 C13 C14 175.93(10) . . . . ?
C12 C13 C14 C15 8.8(2) . . . . ?
C13 C14 C15 C20 179.34(13) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C20 C15 C16 C17 -15.31(18) . . . . ?
C14 C15 C16 C17 163.72(12) . . . . ?
C20 C15 C16 C11 165.15(12) . . . . ?
C14 C15 C16 C11 -15.82(18) . . . . ?
C12 C11 C16 C15 21.92(17) . . . . ?
C10 C11 C16 C15 -159.77(13) . . . . ?
C12 C11 C16 C17 -157.57(13) . . . . ?
C10 C11 C16 C17 20.7(2) . . . . ?
C15 C16 C17 C18 21.04(18) . . . . ?
C11 C16 C17 C18 -159.47(13) . . . . ?
C15 C16 C17 C21 -161.48(14) . . . . ?
C11 C16 C17 C21 18.0(2) . . . . ?
C16 C17 C18 C19 -13.5(2) . . . . ?
C21 C17 C18 C19 168.46(13) . . . . ?
C16 C17 C18 S2 168.58(10) . . . . ?
C21 C17 C18 S2 -9.41(14) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
S2 C18 C19 C20 176.45(11) . . . . ?
C18 C19 C20 C15 7.8(2) . . . . ?
C14 C15 C20 C19 -178.42(13) . . . . ?
C16 C15 C20 C19 0.6(2) . . . . ?
C18 C17 C21 C22 10.67(16) . . . . ?
C16 C17 C21 C22 -166.92(14) . . . . ?
C18 C17 C21 C26 -166.34(14) . . . . ?
C16 C17 C21 C26 16.1(2) . . . . ?
C26 C21 C22 C23 -11.5(2) . . . . ?
C17 C21 C22 C23 170.99(13) . . . . ?
C26 C21 C22 S2 170.01(10) . . . . ?
C17 C21 C22 S2 -7.47(15) . . . . ?
C21 C22 C23 C24 0.3(2) . . . . ?
S2 C22 C23 C24 178.54(12) . . . . ?
C22 C23 C24 C25 6.4(2) . . . . ?
C23 C24 C25 C30 175.96(14) . . . . ?
C23 C24 C25 C26 -1.4(2) . . . . ?
C30 C25 C26 C27 -9.75(19) . . . . ?
C24 C25 C26 C27 167.61(13) . . . . ?
C30 C25 C26 C21 172.63(12) . . . . ?
C24 C25 C26 C21 -10.01(19) . . . . ?
C22 C21 C26 C27 -161.50(13) . . . . ?
C17 C21 C26 C27 15.4(2) . . . . ?
C22 C21 C26 C25 15.96(18) . . . . ?
C17 C21 C26 C25 -167.18(13) . . . . ?
C25 C26 C27 C28 7.14(19) . . . . ?
C21 C26 C27 C28 -175.40(13) . . . . ?
C26 C27 C28 C29 0.3(2) . . . . ?
C27 C28 C29 C30 -5.2(2) . . . . ?
C28 C29 C30 C25 2.4(2) . . . . ?
C24 C25 C30 C29 -172.22(14) . . . . ?
C26 C25 C30 C29 5.1(2) . . . . ?
C10 C9 S1 C12 1.58(11) . . . . ?
C8 C9 S1 C12 -178.00(12) . . . . ?
C11 C12 S1 C9 5.27(11) . . . . ?
C13 C12 S1 C9 -172.69(12) . . . . ?
C17 C18 S2 C22 4.51(11) . . . . ?
C19 C18 S2 C22 -173.36(12) . . . . ?
C21 C22 S2 C18 1.87(11) . . . . ?
C23 C22 S2 C18 -176.57(13) . . . . ?

_refine_diff_density_max         0.234
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_201029yanagi
_audit_block_doi                 10.5517/ccdc.csd.cc26qjm3
_database_code_depnum_ccdc_archive 'CCDC 2047445'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC00044F 2021
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Yanagi'
;Kyoto university
Japan
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-02-24 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         'C56 H32, C H2 Cl2'
_chemical_formula_sum            'C57 H34 Cl2'
_chemical_formula_weight         789.74

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'
Cl Cl 0.3639 0.7018 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.57192(4)
_cell_length_b                   20.53361(10)
_cell_length_c                   22.43166(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3948.25(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    42861
_cell_measurement_theta_min      2.1650
_cell_measurement_theta_max      72.7300

_exptl_crystal_description       Prism
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.786
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.842
_exptl_absorpt_correction_T_min  0.56640
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            54189
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.918
_diffrn_reflns_theta_max         72.920
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7819
_reflns_number_gt                7638
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.999

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0589P)²+1.8688P] 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 3267 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         7819
_refine_ls_number_parameters     532
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1004
_refine_ls_wR_factor_gt          0.0999
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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 0.0520(3) 0.18758(12) 0.71184(10) 0.0174(5) Uani 1 1 d . . . . .
C2 C -0.0461(3) 0.22986(13) 0.67900(11) 0.0192(5) Uani 1 1 d . . . . .
H1 H -0.0339 0.2756 0.6833 0.023 Uiso 1 1 calc R U . . .
C3 C -0.1587(3) 0.20620(13) 0.64107(11) 0.0229(5) Uani 1 1 d . . . . .
H2 H -0.2233 0.2356 0.6196 0.027 Uiso 1 1 calc R U . . .
C4 C -0.1783(3) 0.13862(14) 0.63398(11) 0.0245(5) Uani 1 1 d . . . . .
H3 H -0.2522 0.1224 0.6061 0.029 Uiso 1 1 calc R U . . .
C5 C -0.0912(3) 0.09621(14) 0.66718(11) 0.0230(5) Uani 1 1 d . . . . .
H4 H -0.1069 0.0507 0.6626 0.028 Uiso 1 1 calc R U . . .
C6 C 0.0225(3) 0.11898(13) 0.70833(11) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.0981(3) 0.07566(12) 0.74870(11) 0.0211(5) Uani 1 1 d . . . . .
H5 H 0.0827 0.0300 0.7448 0.025 Uiso 1 1 calc R U . . .
C8 C 0.1928(3) 0.09906(12) 0.79299(11) 0.0208(5) Uani 1 1 d . . . . .
H6 H 0.2346 0.0704 0.8222 0.025 Uiso 1 1 calc R U . . .
C9 C 0.2274(3) 0.16597(12) 0.79469(11) 0.0182(5) Uani 1 1 d . . . . .
C10 C 0.1711(3) 0.20886(11) 0.75180(10) 0.0167(5) Uani 1 1 d . . . . .
C11 C 0.2485(3) 0.27281(12) 0.76114(10) 0.0171(5) Uani 1 1 d . . . . .
C12 C 0.3245(3) 0.26980(12) 0.81606(10) 0.0183(5) Uani 1 1 d . . . . .
C13 C 0.3908(3) 0.32507(12) 0.84293(11) 0.0209(5) Uani 1 1 d . . . . .
H7 H 0.4443 0.3215 0.8799 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3772(3) 0.38404(13) 0.81500(11) 0.0216(5) Uani 1 1 d . . . . .
H8 H 0.4134 0.4222 0.8345 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3097(3) 0.38907(12) 0.75710(11) 0.0206(5) Uani 1 1 d . . . . .
C16 C 0.2595(3) 0.33128(12) 0.72636(11) 0.0180(5) Uani 1 1 d . . . . .
C17 C 0.2223(3) 0.33936(12) 0.66433(11) 0.0171(5) Uani 1 1 d . . . . .
C18 C 0.1894(3) 0.40162(12) 0.64296(11) 0.0191(5) Uani 1 1 d . . . . .
C19 C 0.2218(3) 0.45816(12) 0.67556(11) 0.0221(5) Uani 1 1 d . . . . .
H9 H 0.1966 0.4999 0.6601 0.027 Uiso 1 1 calc R U . . .
C20 C 0.2913(3) 0.45166(12) 0.73074(11) 0.0225(5) Uani 1 1 d . . . . .
H10 H 0.3271 0.4892 0.7513 0.027 Uiso 1 1 calc R U . . .
C21 C 0.2562(3) 0.22816(12) 0.60523(10) 0.0164(5) Uani 1 1 d . . . . .
C22 C 0.3643(3) 0.19579(12) 0.64316(11) 0.0186(5) Uani 1 1 d . . . . .
H11 H 0.4119 0.2190 0.6750 0.022 Uiso 1 1 calc R U . . .
C23 C 0.4007(3) 0.13127(12) 0.63429(11) 0.0196(5) Uani 1 1 d . . . . .
H12 H 0.4714 0.1101 0.6605 0.024 Uiso 1 1 calc R U . . .
C24 C 0.3338(3) 0.09639(12) 0.58658(11) 0.0208(5) Uani 1 1 d . . . . .
H13 H 0.3556 0.0513 0.5819 0.025 Uiso 1 1 calc R U . . .
C25 C 0.2373(3) 0.12741(12) 0.54697(11) 0.0204(5) Uani 1 1 d . . . . .
H14 H 0.1953 0.1038 0.5143 0.024 Uiso 1 1 calc R U . . .
C26 C 0.1991(3) 0.19419(12) 0.55398(11) 0.0180(5) Uani 1 1 d . . . . .
C27 C 0.1098(3) 0.22819(13) 0.51053(11) 0.0208(5) Uani 1 1 d . . . . .
H15 H 0.0694 0.2051 0.4772 0.025 Uiso 1 1 calc R U . . .
C28 C 0.0810(3) 0.29354(13) 0.51567(11) 0.0193(5) Uani 1 1 d . . . . .
H16 H 0.0291 0.3165 0.4847 0.023 Uiso 1 1 calc R U . . .
C29 C 0.1296(3) 0.32599(12) 0.56770(11) 0.0181(5) Uani 1 1 d . . . . .
C30 C 0.2050(3) 0.29353(12) 0.61378(11) 0.0173(5) Uani 1 1 d . . . . .
C31 C 0.3258(3) 0.20100(12) 0.84036(10) 0.0181(5) Uani 1 1 d . . . . .
C32 C 0.2648(3) 0.19554(11) 0.90433(11) 0.0173(5) Uani 1 1 d . . . . .
C33 C 0.1180(3) 0.21013(12) 0.92601(12) 0.0213(5) Uani 1 1 d . . . . .
H17 H 0.0384 0.2256 0.9002 0.026 Uiso 1 1 calc R U . . .
C34 C 0.0893(3) 0.20157(13) 0.98686(12) 0.0236(5) Uani 1 1 d . . . . .
H18 H -0.0117 0.2102 1.0024 0.028 Uiso 1 1 calc R U . . .
C35 C 0.2075(3) 0.18053(12) 1.02494(11) 0.0227(5) Uani 1 1 d . . . . .
H19 H 0.1868 0.1762 1.0664 0.027 Uiso 1 1 calc R U . . .
C36 C 0.3556(3) 0.16566(12) 1.00316(11) 0.0207(5) Uani 1 1 d . . . . .
H20 H 0.4357 0.1508 1.0291 0.025 Uiso 1 1 calc R U . . .
C37 C 0.3832(3) 0.17309(11) 0.94241(11) 0.0173(5) Uani 1 1 d . . . . .
C38 C 0.5235(3) 0.16094(12) 0.90712(11) 0.0179(5) Uani 1 1 d . . . . .
C39 C 0.6697(3) 0.13767(12) 0.92424(12) 0.0216(5) Uani 1 1 d . . . . .
H21 H 0.6914 0.1280 0.9648 0.026 Uiso 1 1 calc R U . . .
C40 C 0.7828(3) 0.12900(13) 0.88050(13) 0.0256(6) Uani 1 1 d . . . . .
H22 H 0.8831 0.1132 0.8913 0.031 Uiso 1 1 calc R U . . .
C41 C 0.7506(3) 0.14328(14) 0.82120(13) 0.0277(6) Uani 1 1 d . . . . .
H23 H 0.8292 0.1368 0.7919 0.033 Uiso 1 1 calc R U . . .
C42 C 0.6050(3) 0.16700(13) 0.80388(12) 0.0243(5) Uani 1 1 d . . . . .
H24 H 0.5838 0.1770 0.7633 0.029 Uiso 1 1 calc R U . . .
C43 C 0.4919(3) 0.17563(12) 0.84747(11) 0.0185(5) Uani 1 1 d . . . . .
C44 C 0.1135(3) 0.39805(12) 0.58192(11) 0.0184(5) Uani 1 1 d . . . . .
C45 C 0.1840(3) 0.44294(12) 0.53509(11) 0.0190(5) Uani 1 1 d . . . . .
C46 C 0.3325(3) 0.44103(12) 0.51127(11) 0.0219(5) Uani 1 1 d . . . . .
H25 H 0.4055 0.4091 0.5240 0.026 Uiso 1 1 calc R U . . .
C47 C 0.3731(3) 0.48698(13) 0.46813(12) 0.0248(5) Uani 1 1 d . . . . .
H26 H 0.4750 0.4867 0.4515 0.030 Uiso 1 1 calc R U . . .
C48 C 0.2651(3) 0.53331(13) 0.44925(12) 0.0253(6) Uani 1 1 d . . . . .
H27 H 0.2941 0.5639 0.4195 0.030 Uiso 1 1 calc R U . . .
C49 C 0.1155(3) 0.53547(12) 0.47323(12) 0.0238(5) Uani 1 1 d . . . . .
H28 H 0.0423 0.5672 0.4602 0.029 Uiso 1 1 calc R U . . .
C50 C 0.0755(3) 0.48996(12) 0.51685(11) 0.0204(5) Uani 1 1 d . . . . .
C51 C -0.0707(3) 0.47943(12) 0.54946(11) 0.0207(5) Uani 1 1 d . . . . .
C52 C -0.2114(3) 0.51327(13) 0.54845(12) 0.0241(5) Uani 1 1 d . . . . .
H29 H -0.2236 0.5506 0.5238 0.029 Uiso 1 1 calc R U . . .
C53 C -0.3335(3) 0.49183(13) 0.58391(13) 0.0263(6) Uani 1 1 d . . . . .
H30 H -0.4293 0.5151 0.5840 0.032 Uiso 1 1 calc R U . . .
C54 C -0.3175(3) 0.43632(13) 0.61952(12) 0.0257(5) Uani 1 1 d . . . . .
H31 H -0.4030 0.4217 0.6429 0.031 Uiso 1 1 calc R U . . .
C55 C -0.1767(3) 0.40228(13) 0.62091(11) 0.0237(5) Uani 1 1 d . . . . .
H32 H -0.1650 0.3647 0.6453 0.028 Uiso 1 1 calc R U . . .
C56 C -0.0540(3) 0.42450(12) 0.58590(11) 0.0192(5) Uani 1 1 d . . . . .
Cl1 Cl 0.84055(14) 0.43955(4) 0.85756(4) 0.0533(3) Uani 1 1 d . U . . .
Cl2 Cl 0.82167(12) 0.30824(4) 0.80912(4) 0.0519(2) Uani 1 1 d . U . . .
C58 C 0.9317(11) 0.3783(4) 0.8111(4) 0.049(3) Uiso 0.512(16) 1 d . . P A 1
H33 H 0.9439 0.3955 0.7701 0.059 Uiso 0.512(16) 1 calc R U P A 1
H34 H 1.0368 0.3682 0.8269 0.059 Uiso 0.512(16) 1 calc R U P A 1
C59 C 0.8560(11) 0.3918(4) 0.7926(4) 0.045(3) Uiso 0.488(16) 1 d . . P A 2
H35 H 0.9615 0.3969 0.7753 0.054 Uiso 0.488(16) 1 calc R U P A 2
H36 H 0.7791 0.4069 0.7627 0.054 Uiso 0.488(16) 1 calc R U P A 2


_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 C2 1.415(3) . ?
C1 C10 1.427(3) . ?
C1 C6 1.433(3) . ?
C2 C3 1.375(4) . ?
C2 H1 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H2 0.9500 . ?
C4 C5 1.368(4) . ?
C4 H3 0.9500 . ?
C5 C6 1.421(4) . ?
C5 H4 0.9500 . ?
C6 C7 1.425(4) . ?
C7 C8 1.370(4) . ?
C7 H5 0.9500 . ?
C8 C9 1.406(3) . ?
C8 H6 0.9500 . ?
C9 C10 1.391(3) . ?
C9 C31 1.509(3) . ?
C10 C11 1.486(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.435(3) . ?
C12 C13 1.405(3) . ?
C12 C31 1.514(3) . ?
C13 C14 1.368(4) . ?
C13 H7 0.9500 . ?
C14 C15 1.426(3) . ?
C14 H8 0.9500 . ?
C15 C20 1.424(4) . ?
C15 C16 1.438(3) . ?
C16 C17 1.437(3) . ?
C17 C18 1.394(3) . ?
C17 C30 1.481(3) . ?
C18 C19 1.400(4) . ?
C18 C44 1.518(3) . ?
C19 C20 1.380(4) . ?
C19 H9 0.9500 . ?
C20 H10 0.9500 . ?
C21 C22 1.423(3) . ?
C21 C30 1.425(3) . ?
C21 C26 1.431(3) . ?
C22 C23 1.375(4) . ?
C22 H11 0.9500 . ?
C23 C24 1.410(4) . ?
C23 H12 0.9500 . ?
C24 C25 1.371(4) . ?
C24 H13 0.9500 . ?
C25 C26 1.419(3) . ?
C25 H14 0.9500 . ?
C26 C27 1.422(3) . ?
C27 C28 1.369(4) . ?
C27 H15 0.9500 . ?
C28 C29 1.407(3) . ?
C28 H16 0.9500 . ?
C29 C30 1.390(3) . ?
C29 C44 1.520(3) . ?
C31 C43 1.525(3) . ?
C31 C32 1.531(3) . ?
C32 C33 1.383(3) . ?
C32 C37 1.404(3) . ?
C33 C34 1.398(4) . ?
C33 H17 0.9500 . ?
C34 C35 1.394(4) . ?
C34 H18 0.9500 . ?
C35 C36 1.395(4) . ?
C35 H19 0.9500 . ?
C36 C37 1.391(3) . ?
C36 H20 0.9500 . ?
C37 C38 1.461(3) . ?
C38 C39 1.395(3) . ?
C38 C43 1.398(3) . ?
C39 C40 1.391(4) . ?
C39 H21 0.9500 . ?
C40 C41 1.390(4) . ?
C40 H22 0.9500 . ?
C41 C42 1.395(4) . ?
C41 H23 0.9500 . ?
C42 C43 1.388(3) . ?
C42 H24 0.9500 . ?
C44 C45 1.522(3) . ?
C44 C56 1.538(3) . ?
C45 C46 1.382(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.395(4) . ?
C46 H25 0.9500 . ?
C47 C48 1.393(4) . ?
C47 H26 0.9500 . ?
C48 C49 1.391(4) . ?
C48 H27 0.9500 . ?
C49 C50 1.396(4) . ?
C49 H28 0.9500 . ?
C50 C51 1.468(4) . ?
C51 C52 1.392(4) . ?
C51 C56 1.400(4) . ?
C52 C53 1.386(4) . ?
C52 H29 0.9500 . ?
C53 C54 1.399(4) . ?
C53 H30 0.9500 . ?
C54 C55 1.395(4) . ?
C54 H31 0.9500 . ?
C55 C56 1.390(4) . ?
C55 H32 0.9500 . ?
Cl1 C59 1.762(8) . ?
Cl1 C58 1.810(8) . ?
Cl2 C58 1.721(8) . ?
Cl2 C59 1.779(8) . ?
C58 H33 0.9900 . ?
C58 H34 0.9900 . ?
C59 H35 0.9900 . ?
C59 H36 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 124.3(2) . . ?
C2 C1 C6 118.0(2) . . ?
C10 C1 C6 117.5(2) . . ?
C3 C2 C1 121.5(2) . . ?
C3 C2 H1 119.3 . . ?
C1 C2 H1 119.3 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H2 119.9 . . ?
C4 C3 H2 119.9 . . ?
C5 C4 C3 120.1(2) . . ?
C5 C4 H3 120.0 . . ?
C3 C4 H3 120.0 . . ?
C4 C5 C6 121.2(3) . . ?
C4 C5 H4 119.4 . . ?
C6 C5 H4 119.4 . . ?
C5 C6 C7 121.3(2) . . ?
C5 C6 C1 118.7(2) . . ?
C7 C6 C1 119.9(2) . . ?
C8 C7 C6 120.8(2) . . ?
C8 C7 H5 119.6 . . ?
C6 C7 H5 119.6 . . ?
C7 C8 C9 119.2(2) . . ?
C7 C8 H6 120.4 . . ?
C9 C8 H6 120.4 . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 C31 111.2(2) . . ?
C8 C9 C31 127.0(2) . . ?
C9 C10 C1 119.3(2) . . ?
C9 C10 C11 107.9(2) . . ?
C1 C10 C11 132.7(2) . . ?
C12 C11 C16 119.1(2) . . ?
C12 C11 C10 107.1(2) . . ?
C16 C11 C10 133.8(2) . . ?
C11 C12 C13 122.1(2) . . ?
C11 C12 C31 111.3(2) . . ?
C13 C12 C31 126.6(2) . . ?
C14 C13 C12 118.9(2) . . ?
C14 C13 H7 120.5 . . ?
C12 C13 H7 120.5 . . ?
C13 C14 C15 121.1(2) . . ?
C13 C14 H8 119.5 . . ?
C15 C14 H8 119.5 . . ?
C20 C15 C14 119.3(2) . . ?
C20 C15 C16 120.8(2) . . ?
C14 C15 C16 119.9(2) . . ?
C11 C16 C17 127.5(2) . . ?
C11 C16 C15 116.7(2) . . ?
C17 C16 C15 115.8(2) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C30 107.4(2) . . ?
C16 C17 C30 133.6(2) . . ?
C17 C18 C19 122.7(2) . . ?
C17 C18 C44 110.6(2) . . ?
C19 C18 C44 126.6(2) . . ?
C20 C19 C18 118.3(2) . . ?
C20 C19 H9 120.9 . . ?
C18 C19 H9 120.9 . . ?
C19 C20 C15 120.5(2) . . ?
C19 C20 H10 119.7 . . ?
C15 C20 H10 119.7 . . ?
C22 C21 C30 124.0(2) . . ?
C22 C21 C26 118.4(2) . . ?
C30 C21 C26 117.5(2) . . ?
C23 C22 C21 120.7(2) . . ?
C23 C22 H11 119.6 . . ?
C21 C22 H11 119.6 . . ?
C22 C23 C24 120.5(2) . . ?
C22 C23 H12 119.8 . . ?
C24 C23 H12 119.8 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H13 120.0 . . ?
C23 C24 H13 120.0 . . ?
C24 C25 C26 121.1(2) . . ?
C24 C25 H14 119.4 . . ?
C26 C25 H14 119.4 . . ?
C25 C26 C27 121.5(2) . . ?
C25 C26 C21 118.8(2) . . ?
C27 C26 C21 119.7(2) . . ?
C28 C27 C26 121.4(2) . . ?
C28 C27 H15 119.3 . . ?
C26 C27 H15 119.3 . . ?
C27 C28 C29 118.7(2) . . ?
C27 C28 H16 120.6 . . ?
C29 C28 H16 120.6 . . ?
C30 C29 C28 121.8(2) . . ?
C30 C29 C44 110.7(2) . . ?
C28 C29 C44 127.5(2) . . ?
C29 C30 C21 119.7(2) . . ?
C29 C30 C17 108.1(2) . . ?
C21 C30 C17 132.1(2) . . ?
C9 C31 C12 101.31(19) . . ?
C9 C31 C43 115.5(2) . . ?
C12 C31 C43 111.3(2) . . ?
C9 C31 C32 114.2(2) . . ?
C12 C31 C32 113.77(19) . . ?
C43 C31 C32 101.28(19) . . ?
C33 C32 C37 121.0(2) . . ?
C33 C32 C31 128.6(2) . . ?
C37 C32 C31 110.3(2) . . ?
C32 C33 C34 118.4(2) . . ?
C32 C33 H17 120.8 . . ?
C34 C33 H17 120.8 . . ?
C35 C34 C33 120.6(2) . . ?
C35 C34 H18 119.7 . . ?
C33 C34 H18 119.7 . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H19 119.5 . . ?
C36 C35 H19 119.5 . . ?
C37 C36 C35 118.3(2) . . ?
C37 C36 H20 120.9 . . ?
C35 C36 H20 120.9 . . ?
C36 C37 C32 120.6(2) . . ?
C36 C37 C38 130.7(2) . . ?
C32 C37 C38 108.7(2) . . ?
C39 C38 C43 120.7(2) . . ?
C39 C38 C37 130.4(2) . . ?
C43 C38 C37 108.8(2) . . ?
C40 C39 C38 118.4(2) . . ?
C40 C39 H21 120.8 . . ?
C38 C39 H21 120.8 . . ?
C41 C40 C39 120.6(2) . . ?
C41 C40 H22 119.7 . . ?
C39 C40 H22 119.7 . . ?
C40 C41 C42 121.2(3) . . ?
C40 C41 H23 119.4 . . ?
C42 C41 H23 119.4 . . ?
C43 C42 C41 118.2(2) . . ?
C43 C42 H24 120.9 . . ?
C41 C42 H24 120.9 . . ?
C42 C43 C38 120.8(2) . . ?
C42 C43 C31 128.5(2) . . ?
C38 C43 C31 110.8(2) . . ?
C18 C44 C29 101.39(19) . . ?
C18 C44 C45 115.0(2) . . ?
C29 C44 C45 114.1(2) . . ?
C18 C44 C56 109.3(2) . . ?
C29 C44 C56 116.1(2) . . ?
C45 C44 C56 101.3(2) . . ?
C46 C45 C50 121.2(2) . . ?
C46 C45 C44 128.0(2) . . ?
C50 C45 C44 110.8(2) . . ?
C45 C46 C47 118.6(2) . . ?
C45 C46 H25 120.7 . . ?
C47 C46 H25 120.7 . . ?
C48 C47 C46 120.5(3) . . ?
C48 C47 H26 119.8 . . ?
C46 C47 H26 119.8 . . ?
C49 C48 C47 121.1(3) . . ?
C49 C48 H27 119.4 . . ?
C47 C48 H27 119.4 . . ?
C48 C49 C50 118.4(2) . . ?
C48 C49 H28 120.8 . . ?
C50 C49 H28 120.8 . . ?
C49 C50 C45 120.2(2) . . ?
C49 C50 C51 131.1(2) . . ?
C45 C50 C51 108.6(2) . . ?
C52 C51 C56 120.0(2) . . ?
C52 C51 C50 131.2(2) . . ?
C56 C51 C50 108.8(2) . . ?
C53 C52 C51 119.1(2) . . ?
C53 C52 H29 120.5 . . ?
C51 C52 H29 120.5 . . ?
C52 C53 C54 120.8(2) . . ?
C52 C53 H30 119.6 . . ?
C54 C53 H30 119.6 . . ?
C55 C54 C53 120.4(3) . . ?
C55 C54 H31 119.8 . . ?
C53 C54 H31 119.8 . . ?
C56 C55 C54 118.5(2) . . ?
C56 C55 H32 120.7 . . ?
C54 C55 H32 120.7 . . ?
C55 C56 C51 121.1(2) . . ?
C55 C56 C44 128.6(2) . . ?
C51 C56 C44 110.2(2) . . ?
Cl2 C58 Cl1 111.1(4) . . ?
Cl2 C58 H33 109.4 . . ?
Cl1 C58 H33 109.4 . . ?
Cl2 C58 H34 109.4 . . ?
Cl1 C58 H34 109.4 . . ?
H33 C58 H34 108.0 . . ?
Cl1 C59 Cl2 110.6(4) . . ?
Cl1 C59 H35 109.5 . . ?
Cl2 C59 H35 109.5 . . ?
Cl1 C59 H36 109.5 . . ?
Cl2 C59 H36 109.5 . . ?
H35 C59 H36 108.1 . . ?

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
C10 C1 C2 C3 179.9(2) . . . . ?
C6 C1 C2 C3 -5.1(4) . . . . ?
C1 C2 C3 C4 -0.2(4) . . . . ?
C2 C3 C4 C5 3.5(4) . . . . ?
C3 C4 C5 C6 -1.3(4) . . . . ?
C4 C5 C6 C7 171.3(2) . . . . ?
C4 C5 C6 C1 -4.0(4) . . . . ?
C2 C1 C6 C5 7.1(3) . . . . ?
C10 C1 C6 C5 -177.5(2) . . . . ?
C2 C1 C6 C7 -168.3(2) . . . . ?
C10 C1 C6 C7 7.0(3) . . . . ?
C5 C6 C7 C8 -171.9(2) . . . . ?
C1 C6 C7 C8 3.4(4) . . . . ?
C6 C7 C8 C9 -6.3(4) . . . . ?
C7 C8 C9 C10 -1.5(4) . . . . ?
C7 C8 C9 C31 178.6(2) . . . . ?
C8 C9 C10 C1 12.2(4) . . . . ?
C31 C9 C10 C1 -167.9(2) . . . . ?
C8 C9 C10 C11 -171.3(2) . . . . ?
C31 C9 C10 C11 8.6(3) . . . . ?
C2 C1 C10 C9 160.5(2) . . . . ?
C6 C1 C10 C9 -14.6(3) . . . . ?
C2 C1 C10 C11 -14.9(4) . . . . ?
C6 C1 C10 C11 170.0(2) . . . . ?
C9 C10 C11 C12 -11.5(3) . . . . ?
C1 C10 C11 C12 164.2(3) . . . . ?
C9 C10 C11 C16 167.5(3) . . . . ?
C1 C10 C11 C16 -16.7(5) . . . . ?
C16 C11 C12 C13 10.2(4) . . . . ?
C10 C11 C12 C13 -170.6(2) . . . . ?
C16 C11 C12 C31 -169.1(2) . . . . ?
C10 C11 C12 C31 10.1(3) . . . . ?
C11 C12 C13 C14 1.6(4) . . . . ?
C31 C12 C13 C14 -179.3(2) . . . . ?
C12 C13 C14 C15 -5.7(4) . . . . ?
C13 C14 C15 C20 177.2(2) . . . . ?
C13 C14 C15 C16 -2.1(4) . . . . ?
C12 C11 C16 C17 164.4(2) . . . . ?
C10 C11 C16 C17 -14.5(4) . . . . ?
C12 C11 C16 C15 -17.3(3) . . . . ?
C10 C11 C16 C15 163.8(3) . . . . ?
C20 C15 C16 C11 -165.8(2) . . . . ?
C14 C15 C16 C11 13.4(4) . . . . ?
C20 C15 C16 C17 12.7(4) . . . . ?
C14 C15 C16 C17 -168.0(2) . . . . ?
C11 C16 C17 C18 158.6(2) . . . . ?
C15 C16 C17 C18 -19.7(3) . . . . ?
C11 C16 C17 C30 -19.3(4) . . . . ?
C15 C16 C17 C30 162.3(3) . . . . ?
C16 C17 C18 C19 13.6(4) . . . . ?
C30 C17 C18 C19 -168.0(2) . . . . ?
C16 C17 C18 C44 -165.4(2) . . . . ?
C30 C17 C18 C44 13.1(3) . . . . ?
C17 C18 C19 C20 1.0(4) . . . . ?
C44 C18 C19 C20 179.8(2) . . . . ?
C18 C19 C20 C15 -8.5(4) . . . . ?
C14 C15 C20 C19 -177.9(3) . . . . ?
C16 C15 C20 C19 1.3(4) . . . . ?
C30 C21 C22 C23 175.8(2) . . . . ?
C26 C21 C22 C23 -6.6(3) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C22 C23 C24 C25 3.0(4) . . . . ?
C23 C24 C25 C26 -1.9(4) . . . . ?
C24 C25 C26 C27 174.7(2) . . . . ?
C24 C25 C26 C21 -3.4(4) . . . . ?
C22 C21 C26 C25 7.6(3) . . . . ?
C30 C21 C26 C25 -174.7(2) . . . . ?
C22 C21 C26 C27 -170.6(2) . . . . ?
C30 C21 C26 C27 7.1(3) . . . . ?
C25 C26 C27 C28 -176.1(2) . . . . ?
C21 C26 C27 C28 2.0(4) . . . . ?
C26 C27 C28 C29 -5.5(4) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C27 C28 C29 C44 178.2(2) . . . . ?
C28 C29 C30 C21 9.6(4) . . . . ?
C44 C29 C30 C21 -169.1(2) . . . . ?
C28 C29 C30 C17 -173.1(2) . . . . ?
C44 C29 C30 C17 8.2(3) . . . . ?
C22 C21 C30 C29 164.8(2) . . . . ?
C26 C21 C30 C29 -12.8(3) . . . . ?
C22 C21 C30 C17 -11.7(4) . . . . ?
C26 C21 C30 C17 170.7(2) . . . . ?
C18 C17 C30 C29 -13.2(3) . . . . ?
C16 C17 C30 C29 164.9(3) . . . . ?
C18 C17 C30 C21 163.6(3) . . . . ?
C16 C17 C30 C21 -18.2(5) . . . . ?
C10 C9 C31 C12 -2.5(3) . . . . ?
C8 C9 C31 C12 177.4(2) . . . . ?
C10 C9 C31 C43 -122.9(2) . . . . ?
C8 C9 C31 C43 57.0(3) . . . . ?
C10 C9 C31 C32 120.2(2) . . . . ?
C8 C9 C31 C32 -59.9(3) . . . . ?
C11 C12 C31 C9 -5.0(3) . . . . ?
C13 C12 C31 C9 175.8(2) . . . . ?
C11 C12 C31 C43 118.3(2) . . . . ?
C13 C12 C31 C43 -60.9(3) . . . . ?
C11 C12 C31 C32 -128.0(2) . . . . ?
C13 C12 C31 C32 52.7(3) . . . . ?
C9 C31 C32 C33 -53.5(3) . . . . ?
C12 C31 C32 C33 62.1(3) . . . . ?
C43 C31 C32 C33 -178.3(2) . . . . ?
C9 C31 C32 C37 127.2(2) . . . . ?
C12 C31 C32 C37 -117.1(2) . . . . ?
C43 C31 C32 C37 2.5(3) . . . . ?
C37 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C33 C34 -179.6(2) . . . . ?
C32 C33 C34 C35 1.7(4) . . . . ?
C33 C34 C35 C36 -1.9(4) . . . . ?
C34 C35 C36 C37 0.7(4) . . . . ?
C35 C36 C37 C32 0.5(4) . . . . ?
C35 C36 C37 C38 -179.3(2) . . . . ?
C33 C32 C37 C36 -0.7(4) . . . . ?
C31 C32 C37 C36 178.6(2) . . . . ?
C33 C32 C37 C38 179.2(2) . . . . ?
C31 C32 C37 C38 -1.6(3) . . . . ?
C36 C37 C38 C39 0.8(5) . . . . ?
C32 C37 C38 C39 -179.1(2) . . . . ?
C36 C37 C38 C43 179.7(3) . . . . ?
C32 C37 C38 C43 -0.2(3) . . . . ?
C43 C38 C39 C40 -0.5(4) . . . . ?
C37 C38 C39 C40 178.3(2) . . . . ?
C38 C39 C40 C41 0.1(4) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C41 C42 C43 -0.5(4) . . . . ?
C41 C42 C43 C38 0.0(4) . . . . ?
C41 C42 C43 C31 179.6(2) . . . . ?
C39 C38 C43 C42 0.4(4) . . . . ?
C37 C38 C43 C42 -178.6(2) . . . . ?
C39 C38 C43 C31 -179.2(2) . . . . ?
C37 C38 C43 C31 1.8(3) . . . . ?
C9 C31 C43 C42 53.9(3) . . . . ?
C12 C31 C43 C42 -60.8(3) . . . . ?
C32 C31 C43 C42 177.9(3) . . . . ?
C9 C31 C43 C38 -126.5(2) . . . . ?
C12 C31 C43 C38 118.7(2) . . . . ?
C32 C31 C43 C38 -2.6(3) . . . . ?
C17 C18 C44 C29 -8.0(3) . . . . ?
C19 C18 C44 C29 173.1(2) . . . . ?
C17 C18 C44 C45 -131.6(2) . . . . ?
C19 C18 C44 C45 49.5(3) . . . . ?
C17 C18 C44 C56 115.2(2) . . . . ?
C19 C18 C44 C56 -63.7(3) . . . . ?
C30 C29 C44 C18 -0.5(3) . . . . ?
C28 C29 C44 C18 -179.2(2) . . . . ?
C30 C29 C44 C45 123.8(2) . . . . ?
C28 C29 C44 C45 -54.9(3) . . . . ?
C30 C29 C44 C56 -118.8(2) . . . . ?
C28 C29 C44 C56 62.5(3) . . . . ?
C18 C44 C45 C46 64.7(3) . . . . ?
C29 C44 C45 C46 -51.9(3) . . . . ?
C56 C44 C45 C46 -177.5(2) . . . . ?
C18 C44 C45 C50 -115.5(2) . . . . ?
C29 C44 C45 C50 127.9(2) . . . . ?
C56 C44 C45 C50 2.3(3) . . . . ?
C50 C45 C46 C47 -0.3(4) . . . . ?
C44 C45 C46 C47 179.6(2) . . . . ?
C45 C46 C47 C48 -0.6(4) . . . . ?
C46 C47 C48 C49 0.7(4) . . . . ?
C47 C48 C49 C50 0.0(4) . . . . ?
C48 C49 C50 C45 -0.8(4) . . . . ?
C48 C49 C50 C51 -179.1(2) . . . . ?
C46 C45 C50 C49 1.0(4) . . . . ?
C44 C45 C50 C49 -178.9(2) . . . . ?
C46 C45 C50 C51 179.7(2) . . . . ?
C44 C45 C50 C51 -0.2(3) . . . . ?
C49 C50 C51 C52 -3.0(5) . . . . ?
C45 C50 C51 C52 178.5(3) . . . . ?
C49 C50 C51 C56 176.2(3) . . . . ?
C45 C50 C51 C56 -2.3(3) . . . . ?
C56 C51 C52 C53 0.1(4) . . . . ?
C50 C51 C52 C53 179.1(2) . . . . ?
C51 C52 C53 C54 -1.1(4) . . . . ?
C52 C53 C54 C55 1.3(4) . . . . ?
C53 C54 C55 C56 -0.5(4) . . . . ?
C54 C55 C56 C51 -0.6(4) . . . . ?
C54 C55 C56 C44 176.6(2) . . . . ?
C52 C51 C56 C55 0.8(4) . . . . ?
C50 C51 C56 C55 -178.4(2) . . . . ?
C52 C51 C56 C44 -176.9(2) . . . . ?
C50 C51 C56 C44 3.8(3) . . . . ?
C18 C44 C56 C55 -59.4(3) . . . . ?
C29 C44 C56 C55 54.5(3) . . . . ?
C45 C44 C56 C55 178.8(2) . . . . ?
C18 C44 C56 C51 118.1(2) . . . . ?
C29 C44 C56 C51 -128.0(2) . . . . ?
C45 C44 C56 C51 -3.7(3) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_200221yanagi
_audit_block_doi                 10.5517/ccdc.csd.cc26qjn4
_database_code_depnum_ccdc_archive 'CCDC 2047446'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC00044F 2021
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Yanagi'
;Kyoto university
Japan
;
_audit_update_record             
;
2020-12-01 deposited with the CCDC.	2021-02-24 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         'C15 H8 O2 S'
_chemical_formula_sum            'C15 H8 O2 S'
_chemical_formula_weight         252.27

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   17.7976(2)
_cell_length_b                   10.47210(10)
_cell_length_c                   11.73880(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.1580(10)
_cell_angle_gamma                90
_cell_volume                     2159.97(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12257
_cell_measurement_theta_min      3.8080
_cell_measurement_theta_max      74.2410

_exptl_crystal_description       Prism
_exptl_crystal_colour            Orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_F_000             1040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.567
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72470
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            14066
_diffrn_reflns_av_unetI/netI     0.0100
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.916
_diffrn_reflns_theta_max         74.429
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2181
_reflns_number_gt                2164
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0591P)²+2.6888P] 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         2181
_refine_ls_number_parameters     164
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0973
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_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 0.46749(8) 0.62494(13) 0.62101(11) 0.0123(3) Uani 1 1 d . . . . .
C2 C 0.54376(8) 0.59930(14) 0.60692(12) 0.0134(3) Uani 1 1 d . . . . .
H1 H 0.5624 0.5142 0.6145 0.016 Uiso 1 1 calc R U . . .
C3 C 0.59104(8) 0.69559(14) 0.58248(12) 0.0152(3) Uani 1 1 d . . . . .
H2 H 0.6422 0.6768 0.5746 0.018 Uiso 1 1 calc R U . . .
C4 C 0.56404(9) 0.82261(14) 0.56897(13) 0.0165(3) Uani 1 1 d . . . . .
H3 H 0.5977 0.8896 0.5561 0.020 Uiso 1 1 calc R U . . .
C5 C 0.48949(9) 0.84896(14) 0.57440(13) 0.0163(3) Uani 1 1 d . . . . .
H4 H 0.4713 0.9339 0.5617 0.020 Uiso 1 1 calc R U . . .
C6 C 0.43882(8) 0.75208(14) 0.59855(12) 0.0137(3) Uani 1 1 d . . . . .
C7 C 0.36065(8) 0.78020(14) 0.59872(12) 0.0157(3) Uani 1 1 d . . . . .
H5 H 0.3432 0.8657 0.5881 0.019 Uiso 1 1 calc R U . . .
C8 C 0.31039(8) 0.68518(14) 0.61398(13) 0.0157(3) Uani 1 1 d . . . . .
H6 H 0.2574 0.7018 0.6077 0.019 Uiso 1 1 calc R U . . .
C9 C 0.33979(8) 0.56268(14) 0.63921(12) 0.0136(3) Uani 1 1 d . . . . .
C10 C 0.41638(8) 0.53169(13) 0.65333(11) 0.0124(3) Uani 1 1 d . . . . .
C11 C 0.43090(8) 0.39900(14) 0.69809(12) 0.0130(3) Uani 1 1 d . . . . .
C12 C 0.36458(8) 0.32729(14) 0.68673(12) 0.0142(3) Uani 1 1 d . . . . .
C13 C 0.36171(9) 0.19505(14) 0.70479(13) 0.0167(3) Uani 1 1 d . . . . .
H7 H 0.3146 0.1510 0.6999 0.020 Uiso 1 1 calc R U . . .
C14 C 0.42996(9) 0.13214(14) 0.72982(13) 0.0169(3) Uani 1 1 d . . . . .
H8 H 0.4304 0.0415 0.7337 0.020 Uiso 1 1 calc R U . . .
C15 C 0.5000 0.1999(2) 0.7500 0.0154(4) Uani 1 2 d S T P . .
C16 C 0.5000 0.33794(19) 0.7500 0.0133(4) Uani 1 2 d S T P . .
S1 S 0.28412(2) 0.42712(3) 0.65306(3) 0.01465(14) Uani 1 1 d . . . . .
O1 O 0.23907(6) 0.39708(11) 0.54335(10) 0.0221(3) Uani 1 1 d . . . . .
O2 O 0.24524(7) 0.43549(10) 0.75156(11) 0.0228(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.419(2) . ?
C1 C10 1.4264(19) . ?
C1 C6 1.435(2) . ?
C2 C3 1.373(2) . ?
C2 H1 0.9500 . ?
C3 C4 1.415(2) . ?
C3 H2 0.9500 . ?
C4 C5 1.366(2) . ?
C4 H3 0.9500 . ?
C5 C6 1.416(2) . ?
C5 H4 0.9500 . ?
C6 C7 1.422(2) . ?
C7 C8 1.369(2) . ?
C7 H5 0.9500 . ?
C8 C9 1.399(2) . ?
C8 H6 0.9500 . ?
C9 C10 1.385(2) . ?
C9 S1 1.7534(14) . ?
C10 C11 1.4935(19) . ?
C11 C12 1.387(2) . ?
C11 C16 1.4333(17) . ?
C12 C13 1.403(2) . ?
C12 S1 1.7663(15) . ?
C13 C14 1.372(2) . ?
C13 H7 0.9500 . ?
C14 C15 1.4212(18) . ?
C14 H8 0.9500 . ?
C15 C14 1.4212(18) 2_656 ?
C15 C16 1.445(3) . ?
C16 C11 1.4333(17) 2_656 ?
S1 O1 1.4393(12) . ?
S1 O2 1.4415(12) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C10 124.32(13) . . ?
C2 C1 C6 118.22(13) . . ?
C10 C1 C6 117.44(13) . . ?
C3 C2 C1 121.00(14) . . ?
C3 C2 H1 119.5 . . ?
C1 C2 H1 119.5 . . ?
C2 C3 C4 120.37(14) . . ?
C2 C3 H2 119.8 . . ?
C4 C3 H2 119.8 . . ?
C5 C4 C3 119.98(14) . . ?
C5 C4 H3 120.0 . . ?
C3 C4 H3 120.0 . . ?
C4 C5 C6 121.25(14) . . ?
C4 C5 H4 119.4 . . ?
C6 C5 H4 119.4 . . ?
C5 C6 C7 120.42(13) . . ?
C5 C6 C1 118.84(13) . . ?
C7 C6 C1 120.74(13) . . ?
C8 C7 C6 120.62(14) . . ?
C8 C7 H5 119.7 . . ?
C6 C7 H5 119.7 . . ?
C7 C8 C9 117.66(13) . . ?
C7 C8 H6 121.2 . . ?
C9 C8 H6 121.2 . . ?
C10 C9 C8 124.59(13) . . ?
C10 C9 S1 111.04(11) . . ?
C8 C9 S1 124.35(11) . . ?
C9 C10 C1 117.70(13) . . ?
C9 C10 C11 111.83(12) . . ?
C1 C10 C11 130.43(13) . . ?
C12 C11 C16 117.30(14) . . ?
C12 C11 C10 111.90(13) . . ?
C16 C11 C10 130.80(14) . . ?
C11 C12 C13 124.79(14) . . ?
C11 C12 S1 110.37(11) . . ?
C13 C12 S1 124.77(11) . . ?
C14 C13 C12 117.00(13) . . ?
C14 C13 H7 121.5 . . ?
C12 C13 H7 121.5 . . ?
C13 C14 C15 121.27(14) . . ?
C13 C14 H8 119.4 . . ?
C15 C14 H8 119.4 . . ?
C14 C15 C14 120.07(19) . 2_656 ?
C14 C15 C16 119.96(9) . . ?
C14 C15 C16 119.96(9) 2_656 . ?
C11 C16 C11 127.01(19) . 2_656 ?
C11 C16 C15 116.50(9) . . ?
C11 C16 C15 116.50(9) 2_656 . ?
O1 S1 O2 117.44(7) . . ?
O1 S1 C9 109.66(7) . . ?
O2 S1 C9 112.06(7) . . ?
O1 S1 C12 112.78(7) . . ?
O2 S1 C12 109.39(7) . . ?
C9 S1 C12 92.87(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
C10 C1 C2 C3 -176.00(13) . . . . ?
C6 C1 C2 C3 5.7(2) . . . . ?
C1 C2 C3 C4 -1.0(2) . . . . ?
C2 C3 C4 C5 -3.3(2) . . . . ?
C3 C4 C5 C6 2.9(2) . . . . ?
C4 C5 C6 C7 -177.16(13) . . . . ?
C4 C5 C6 C1 1.9(2) . . . . ?
C2 C1 C6 C5 -6.05(19) . . . . ?
C10 C1 C6 C5 175.51(13) . . . . ?
C2 C1 C6 C7 172.99(13) . . . . ?
C10 C1 C6 C7 -5.4(2) . . . . ?
C5 C6 C7 C8 175.39(14) . . . . ?
C1 C6 C7 C8 -3.6(2) . . . . ?
C6 C7 C8 C9 5.4(2) . . . . ?
C7 C8 C9 C10 2.1(2) . . . . ?
C7 C8 C9 S1 -176.00(11) . . . . ?
C8 C9 C10 C1 -11.2(2) . . . . ?
S1 C9 C10 C1 167.14(10) . . . . ?
C8 C9 C10 C11 170.78(13) . . . . ?
S1 C9 C10 C11 -10.90(15) . . . . ?
C2 C1 C10 C9 -166.04(13) . . . . ?
C6 C1 C10 C9 12.29(19) . . . . ?
C2 C1 C10 C11 11.6(2) . . . . ?
C6 C1 C10 C11 -170.10(13) . . . . ?
C9 C10 C11 C12 15.67(17) . . . . ?
C1 C10 C11 C12 -162.06(14) . . . . ?
C9 C10 C11 C16 -163.52(13) . . . . ?
C1 C10 C11 C16 18.8(2) . . . . ?
C16 C11 C12 C13 -10.8(2) . . . . ?
C10 C11 C12 C13 169.92(14) . . . . ?
C16 C11 C12 S1 166.45(9) . . . . ?
C10 C11 C12 S1 -12.86(14) . . . . ?
C11 C12 C13 C14 -3.4(2) . . . . ?
S1 C12 C13 C14 179.76(11) . . . . ?
C12 C13 C14 C15 7.3(2) . . . . ?
C13 C14 C15 C14 -176.92(16) . . . 2_656 ?
C13 C14 C15 C16 3.08(16) . . . . ?
C12 C11 C16 C11 -159.72(13) . . . 2_656 ?
C10 C11 C16 C11 19.43(12) . . . 2_656 ?
C12 C11 C16 C15 20.28(13) . . . . ?
C10 C11 C16 C15 -160.57(12) . . . . ?
C14 C15 C16 C11 -17.02(9) . . . . ?
C14 C15 C16 C11 162.98(9) 2_656 . . . ?
C14 C15 C16 C11 162.98(9) . . . 2_656 ?
C14 C15 C16 C11 -17.02(9) 2_656 . . 2_656 ?
C10 C9 S1 O1 -112.23(11) . . . . ?
C8 C9 S1 O1 66.10(14) . . . . ?
C10 C9 S1 O2 115.49(11) . . . . ?
C8 C9 S1 O2 -66.19(14) . . . . ?
C10 C9 S1 C12 3.21(11) . . . . ?
C8 C9 S1 C12 -178.46(13) . . . . ?
C11 C12 S1 O1 118.60(11) . . . . ?
C13 C12 S1 O1 -64.18(15) . . . . ?
C11 C12 S1 O2 -108.74(11) . . . . ?
C13 C12 S1 O2 68.48(14) . . . . ?
C11 C12 S1 C9 5.87(11) . . . . ?
C13 C12 S1 C9 -176.91(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C13 H7 O2 0.95 2.60 3.4036(18) 142.8 4_546

_refine_diff_density_max         0.294
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.122

####################################################################### 
# 
# 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_91119yuk
_database_code_depnum_ccdc_archive 'CCDC 2047441'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D1SC00044F 2021
loop_
_audit_author_name
_audit_author_address
'Tomoyuki Yanagi'
;Kyoto university
Japan
;
_audit_update_record             
;
2021-02-02 deposited with the CCDC.	2021-02-24 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         '4(C30 H16 S2)'
_chemical_formula_sum            'C120 H64 S8'
_chemical_formula_weight         1762.19

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'
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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   17.272(2)
_cell_length_b                   14.9852(13)
_cell_length_c                   17.311(2)
_cell_angle_alpha                90
_cell_angle_beta                 114.511(3)
_cell_angle_gamma                90
_cell_volume                     4076.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    4108
_cell_measurement_theta_min      27.8
_cell_measurement_theta_max      74.1

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   0.761
_exptl_transmission_factor_max   0.975
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.482
_shelx_estimated_absorpt_T_min   0.772
_shelx_estimated_absorpt_T_max   0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.8140
_diffrn_reflns_number            106408
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.812
_diffrn_reflns_theta_max         68.282
_diffrn_reflns_theta_full        67.687
_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 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14733
_reflns_number_gt                13987
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.903
_reflns_Friedel_fraction_max     0.976
_reflns_Friedel_fraction_full    0.982

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0520P)²+6.9547P] 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 6035 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.050(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         14733
_refine_ls_number_parameters     1153
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1369
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_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
S5 S 0.50166(10) 0.39825(11) 0.49827(9) 0.0342(3) Uani 1 1 d . . . . .
S1 S -0.47675(9) 0.79296(10) 0.68871(10) 0.0343(3) Uani 1 1 d . . . . .
S6 S 0.97723(10) 0.31078(11) 0.78007(10) 0.0369(4) Uani 1 1 d . . . . .
S3 S 0.19894(11) 0.71125(10) 0.52677(9) 0.0365(4) Uani 1 1 d . . . . .
S4 S 0.51377(10) 0.59437(11) 0.98410(10) 0.0384(4) Uani 1 1 d . . . . .
S7 S 1.28890(11) 0.18729(11) 0.98109(10) 0.0389(4) Uani 1 1 d . . . . .
S2 S -0.02205(10) 0.89625(11) 1.02002(9) 0.0376(4) Uani 1 1 d . . . . .
S8 S 0.99460(12) 0.11519(11) 0.50759(10) 0.0423(4) Uani 1 1 d . . . . .
C48 C 0.6252(4) 0.3751(3) 0.6484(3) 0.0224(11) Uani 1 1 d . . . . .
C49 C -0.3164(4) 0.7502(3) 0.7615(3) 0.0222(11) Uani 1 1 d . . . . .
C50 C -0.1805(4) 0.8797(3) 0.9096(3) 0.0235(12) Uani 1 1 d . . . . .
C51 C 0.7524(4) 0.3781(3) 0.6008(3) 0.0219(11) Uani 1 1 d . . . . .
C52 C 0.2675(4) 0.7494(3) 0.6884(3) 0.0223(11) Uani 1 1 d . . . . .
C53 C 0.2088(3) 0.6044(3) 0.7640(3) 0.0226(11) Uani 1 1 d . . . . .
H1 H 0.2287 0.5850 0.7232 0.027 Uiso 1 1 calc R U . . .
C54 C -0.1516(4) 0.8688(4) 0.7721(3) 0.0250(12) Uani 1 1 d . . . . .
C55 C -0.2310(4) 0.8960(4) 0.7114(3) 0.0248(11) Uani 1 1 d . . . . .
H2 H -0.2733 0.9154 0.7293 0.030 Uiso 1 1 calc R U . . .
C56 C 0.2128(4) 0.8626(4) 0.7567(4) 0.0251(12) Uani 1 1 d . . . . .
C57 C 0.7439(3) 0.4011(4) 0.7921(3) 0.0232(11) Uani 1 1 d . . . . .
H3 H 0.7799 0.4229 0.7671 0.028 Uiso 1 1 calc R U . . .
C58 C 1.2389(4) 0.1316(4) 0.6608(4) 0.0279(12) Uani 1 1 d . . . . .
C59 C 0.6602(3) 0.3722(3) 0.7391(3) 0.0214(11) Uani 1 1 d . . . . .
C60 C -0.2448(4) 0.6921(3) 0.7767(3) 0.0225(11) Uani 1 1 d . . . . .
C61 C -0.1288(4) 0.8705(4) 0.8625(3) 0.0247(12) Uani 1 1 d . . . . .
C62 C -0.3927(4) 0.6792(4) 0.6223(4) 0.0366(15) Uani 1 1 d . . . . .
H4 H -0.4437 0.6731 0.5722 0.044 Uiso 1 1 calc R U . . .
C63 C 0.4105(4) 0.6146(4) 0.8243(4) 0.0250(12) Uani 1 1 d . . . . .
C64 C 0.6663(4) 0.3877(3) 0.5898(3) 0.0234(11) Uani 1 1 d . . . . .
C65 C 0.2682(4) 0.6285(3) 0.8455(3) 0.0238(12) Uani 1 1 d . . . . .
C66 C 0.2804(3) 0.8068(4) 0.7595(3) 0.0217(11) Uani 1 1 d . . . . .
C67 C 0.6065(4) 0.3467(4) 0.7796(4) 0.0271(12) Uani 1 1 d . . . . .
C68 C 0.7760(4) 0.4202(4) 0.5401(4) 0.0299(13) Uani 1 1 d . . . . .
C69 C 0.2363(4) 0.6518(4) 0.9075(3) 0.0276(12) Uani 1 1 d . . . . .
C70 C 0.3687(4) 0.8725(4) 0.8966(4) 0.0267(12) Uani 1 1 d . . . . .
H5 H 0.4225 0.8788 0.9433 0.032 Uiso 1 1 calc R U . . .
C71 C -0.2697(4) 0.8679(4) 0.8868(3) 0.0232(11) Uani 1 1 d . . . . .
C72 C -0.2470(4) 0.6373(4) 0.7079(4) 0.0272(12) Uani 1 1 d . . . . .
C73 C 1.2343(4) 0.2398(4) 0.8241(4) 0.0288(13) Uani 1 1 d . . . . .
C74 C -0.3894(4) 0.7361(4) 0.6883(4) 0.0275(13) Uani 1 1 d . . . . .
C75 C -0.0871(4) 0.8466(4) 0.7442(4) 0.0262(12) Uani 1 1 d . . . . .
C76 C 0.8199(4) 0.3301(4) 0.6685(3) 0.0234(12) Uani 1 1 d . . . . .
C77 C 0.1958(4) 0.7671(4) 0.6145(4) 0.0280(13) Uani 1 1 d . . . . .
C78 C 1.0906(4) 0.1209(4) 0.6707(4) 0.0267(12) Uani 1 1 d . . . . .
C79 C 1.2292(4) 0.3012(4) 0.7575(3) 0.0271(12) Uani 1 1 d . . . . .
C80 C 1.1470(4) 0.1326(4) 0.6281(3) 0.0259(12) Uani 1 1 d . . . . .
C81 C 0.4190(5) 0.5783(4) 0.6142(5) 0.0394(17) Uani 1 1 d . . . . .
H6 H 0.4556 0.5496 0.5934 0.047 Uiso 1 1 calc R U . . .
C82 C 0.7736(4) 0.3981(4) 0.8783(4) 0.0299(12) Uani 1 1 d . . . . .
H7 H 0.8295 0.4187 0.9125 0.036 Uiso 1 1 calc R U . . .
C83 C 0.5369(4) 0.3719(4) 0.6050(4) 0.0272(12) Uani 1 1 d . . . . .
C84 C 1.1047(3) 0.1271(3) 0.7586(3) 0.0225(11) Uani 1 1 d . . . . .
C85 C 0.7522(4) 0.2015(4) 0.7225(4) 0.0289(13) Uani 1 1 d . . . . .
C86 C -0.3290(4) 0.8195(4) 0.8145(3) 0.0251(12) Uani 1 1 d . . . . .
C87 C 1.3018(4) 0.2471(4) 0.9019(4) 0.0312(13) Uani 1 1 d . . . . .
C88 C 0.8980(4) 0.2512(4) 0.7945(4) 0.0311(14) Uani 1 1 d . . . . .
C89 C 0.6059(4) 0.4095(4) 0.5083(4) 0.0286(12) Uani 1 1 d . . . . .
C90 C -0.1085(4) 0.8427(4) 0.6565(4) 0.0339(14) Uani 1 1 d . . . . .
H8 H -0.0670 0.8231 0.6375 0.041 Uiso 1 1 calc R U . . .
C91 C 1.2776(5) 0.1565(4) 0.6061(4) 0.0365(15) Uani 1 1 d . . . . .
C92 C -0.0426(4) 0.8698(4) 0.9162(4) 0.0303(13) Uani 1 1 d . . . . .
C93 C -0.3222(4) 0.6339(4) 0.6316(4) 0.0344(14) Uani 1 1 d . . . . .
H9 H -0.3228 0.5985 0.5858 0.041 Uiso 1 1 calc R U . . .
C94 C 1.0435(4) 0.0853(4) 0.7818(4) 0.0311(13) Uani 1 1 d . . . . .
C95 C 0.1287(4) 0.8222(4) 0.6096(4) 0.0349(14) Uani 1 1 d . . . . .
H10 H 0.0789 0.8277 0.5582 0.042 Uiso 1 1 calc R U . . .
C96 C -0.1757(4) 0.6812(4) 0.8561(3) 0.0244(12) Uani 1 1 d . . . . .
H11 H -0.1744 0.7140 0.9036 0.029 Uiso 1 1 calc R U . . .
C97 C 0.1232(4) 0.6081(4) 0.7417(4) 0.0318(13) Uani 1 1 d . . . . .
H12 H 0.0847 0.5904 0.6864 0.038 Uiso 1 1 calc R U . . .
C98 C 1.0077(4) 0.1009(4) 0.6119(4) 0.0317(13) Uani 1 1 d . . . . .
C99 C 0.6399(4) 0.3414(4) 0.8677(4) 0.0342(14) Uani 1 1 d . . . . .
H13 H 0.6047 0.3209 0.8941 0.041 Uiso 1 1 calc R U . . .
C100 C -0.3041(4) 0.9096(4) 0.9403(4) 0.0304(13) Uani 1 1 d . . . . .
C101 C -0.2489(4) 0.8951(4) 0.6261(4) 0.0320(13) Uani 1 1 d . . . . .
H14 H -0.3032 0.9141 0.5858 0.038 Uiso 1 1 calc R U . . .
C102 C -0.4478(4) 0.8947(4) 0.8324(4) 0.0326(14) Uani 1 1 d . . . . .
H15 H -0.5064 0.9101 0.8095 0.039 Uiso 1 1 calc R U . . .
C103 C 1.2923(4) 0.0981(4) 0.7422(4) 0.0305(13) Uani 1 1 d . . . . .
H16 H 1.2678 0.0757 0.7783 0.037 Uiso 1 1 calc R U . . .
C104 C -0.4146(4) 0.8413(4) 0.7858(4) 0.0267(12) Uani 1 1 d . . . . .
C105 C 0.7124(4) 0.4484(4) 0.4620(4) 0.0328(14) Uani 1 1 d . . . . .
H17 H 0.7288 0.4746 0.4211 0.039 Uiso 1 1 calc R U . . .
C106 C 0.3591(4) 0.8146(4) 0.8310(3) 0.0236(11) Uani 1 1 d . . . . .
H18 H 0.4061 0.7796 0.8341 0.028 Uiso 1 1 calc R U . . .
C107 C -0.1308(4) 0.9029(4) 0.9941(3) 0.0306(13) Uani 1 1 d . . . . .
C108 C 0.8175(4) 0.2623(4) 0.7267(3) 0.0259(12) Uani 1 1 d . . . . .
C109 C 0.4095(4) 0.6222(4) 0.9595(4) 0.0297(13) Uani 1 1 d . . . . .
C110 C 0.1364(4) 0.8681(4) 0.6807(4) 0.0315(13) Uani 1 1 d . . . . .
H19 H 0.0906 0.9039 0.6795 0.038 Uiso 1 1 calc R U . . .
C111 C 0.4461(4) 0.5880(4) 0.7035(4) 0.0332(14) Uani 1 1 d . . . . .
C112 C 0.9112(5) 0.1976(4) 0.8663(4) 0.0396(16) Uani 1 1 d . . . . .
H20 H 0.9653 0.1953 0.9131 0.048 Uiso 1 1 calc R U . . .
C113 C -0.1750(4) 0.5818(4) 0.7208(4) 0.0353(15) Uani 1 1 d . . . . .
H21 H -0.1737 0.5487 0.6746 0.042 Uiso 1 1 calc R U . . .
C114 C 0.3213(4) 0.6799(4) 0.6763(4) 0.0277(12) Uani 1 1 d . . . . .
C115 C 0.3903(4) 0.6294(4) 0.7361(4) 0.0271(12) Uani 1 1 d . . . . .
C116 C 0.5188(4) 0.3328(4) 0.7297(4) 0.0344(14) Uani 1 1 d . . . . .
H22 H 0.4838 0.3117 0.7561 0.041 Uiso 1 1 calc R U . . .
C117 C 0.8454(5) 0.1503(5) 0.8666(4) 0.0426(17) Uani 1 1 d . . . . .
H23 H 0.8524 0.1176 0.9161 0.051 Uiso 1 1 calc R U . . .
C118 C -0.1641(4) 0.9317(4) 1.0518(4) 0.0346(15) Uani 1 1 d . . . . .
H24 H -0.1278 0.9453 1.1091 0.041 Uiso 1 1 calc R U . . .
C119 C 0.8625(4) 0.4338(4) 0.5570(4) 0.0311(13) Uani 1 1 d . . . . .
H25 H 0.8763 0.4625 0.5155 0.037 Uiso 1 1 calc R U . . .
C120 C 0.3585(4) 0.6251(3) 0.8730(3) 0.0240(12) Uani 1 1 d . . . . .
C121 C 0.3779(4) 0.6434(4) 1.0209(4) 0.0348(14) Uani 1 1 d . . . . .
H26 H 0.4150 0.6456 1.0795 0.042 Uiso 1 1 calc R U . . .
C122 C 1.3757(4) 0.3489(4) 0.8510(5) 0.0428(18) Uani 1 1 d . . . . .
H27 H 1.4260 0.3806 0.8585 0.051 Uiso 1 1 calc R U . . .
C123 C -0.1097(4) 0.6241(4) 0.8662(4) 0.0323(14) Uani 1 1 d . . . . .
H28 H -0.0642 0.6174 0.9207 0.039 Uiso 1 1 calc R U . . .
C124 C 0.6271(4) 0.4391(4) 0.4432(4) 0.0331(14) Uani 1 1 d . . . . .
H29 H 0.5846 0.4523 0.3883 0.040 Uiso 1 1 calc R U . . .
C125 C 0.9255(4) 0.4076(4) 0.6299(4) 0.0355(14) Uani 1 1 d . . . . .
H30 H 0.9829 0.4241 0.6438 0.043 Uiso 1 1 calc R U . . .
C126 C 0.6275(5) 0.0786(4) 0.7197(5) 0.0435(18) Uani 1 1 d . . . . .
H31 H 0.5845 0.0389 0.7194 0.052 Uiso 1 1 calc R U . . .
C127 C 0.2987(4) 0.9219(4) 0.8940(4) 0.0300(13) Uani 1 1 d . . . . .
H32 H 0.3049 0.9592 0.9405 0.036 Uiso 1 1 calc R U . . .
C128 C 1.1385(4) 0.0921(4) 0.9304(4) 0.0348(15) Uani 1 1 d . . . . .
H33 H 1.1543 0.0738 0.9875 0.042 Uiso 1 1 calc R U . . .
C129 C 0.7224(4) 0.3650(4) 0.9175(4) 0.0351(15) Uani 1 1 d . . . . .
H34 H 0.7448 0.3592 0.9775 0.042 Uiso 1 1 calc R U . . .
C130 C 1.3033(4) 0.3534(4) 0.7708(4) 0.0355(15) Uani 1 1 d . . . . .
C131 C -0.1872(4) 0.8664(4) 0.5984(4) 0.0337(14) Uani 1 1 d . . . . .
H35 H -0.2004 0.8635 0.5395 0.040 Uiso 1 1 calc R U . . .
C132 C 0.2227(4) 0.9174(4) 0.8263(4) 0.0317(13) Uani 1 1 d . . . . .
H36 H 0.1758 0.9511 0.8257 0.038 Uiso 1 1 calc R U . . .
C133 C 1.1750(4) 0.1725(4) 0.8254(3) 0.0250(12) Uani 1 1 d . . . . .
C134 C -0.0005(4) 0.8345(4) 0.8038(4) 0.0316(14) Uani 1 1 d . . . . .
H37 H 0.0411 0.8159 0.7846 0.038 Uiso 1 1 calc R U . . .
C135 C 0.7656(4) 0.1478(4) 0.7951(4) 0.0356(15) Uani 1 1 d . . . . .
C136 C 0.9039(4) 0.3546(4) 0.6856(4) 0.0306(13) Uani 1 1 d . . . . .
C137 C 0.2937(4) 0.6605(4) 0.9943(4) 0.0339(14) Uani 1 1 d . . . . .
H38 H 0.2726 0.6787 1.0345 0.041 Uiso 1 1 calc R U . . .
C138 C 1.3740(4) 0.3012(5) 0.9158(5) 0.0422(17) Uani 1 1 d . . . . .
H39 H 1.4204 0.3034 0.9701 0.051 Uiso 1 1 calc R U . . .
C139 C 0.3422(5) 0.6091(4) 0.5578(4) 0.0383(16) Uani 1 1 d . . . . .
H40 H 0.3215 0.5956 0.4990 0.046 Uiso 1 1 calc R U . . .
C140 C 1.2249(5) 0.1753(4) 0.5190(4) 0.0408(17) Uani 1 1 d . . . . .
H41 H 1.2503 0.1985 0.4840 0.049 Uiso 1 1 calc R U . . .
C141 C 0.2946(4) 0.6614(4) 0.5896(4) 0.0316(14) Uani 1 1 d . . . . .
C142 C 0.0919(4) 0.6380(4) 0.8004(5) 0.0393(16) Uani 1 1 d . . . . .
H42 H 0.0324 0.6444 0.7836 0.047 Uiso 1 1 calc R U . . .
C143 C -0.1090(4) 0.5759(4) 0.7977(4) 0.0358(15) Uani 1 1 d . . . . .
H43 H -0.0618 0.5388 0.8051 0.043 Uiso 1 1 calc R U . . .
C144 C 1.1928(4) 0.1449(4) 0.9080(4) 0.0299(13) Uani 1 1 d . . . . .
C145 C 0.4836(4) 0.3492(4) 0.6449(4) 0.0319(13) Uani 1 1 d . . . . .
H44 H 0.4237 0.3453 0.6131 0.038 Uiso 1 1 calc R U . . .
C146 C 0.1472(4) 0.6577(4) 0.8810(4) 0.0343(14) Uani 1 1 d . . . . .
H45 H 0.1255 0.6760 0.9207 0.041 Uiso 1 1 calc R U . . .
C147 C 1.0616(5) 0.0675(4) 0.8672(4) 0.0360(15) Uani 1 1 d . . . . .
H46 H 1.0204 0.0383 0.8814 0.043 Uiso 1 1 calc R U . . .
C148 C 1.1023(4) 0.1386(4) 0.5406(4) 0.0323(14) Uani 1 1 d . . . . .
C149 C 0.9626(4) 0.0598(4) 0.7177(5) 0.0351(15) Uani 1 1 d . . . . .
H47 H 0.9217 0.0335 0.7341 0.042 Uiso 1 1 calc R U . . .
C150 C 1.1407(5) 0.1611(4) 0.4854(4) 0.0447(18) Uani 1 1 d . . . . .
H48 H 1.1077 0.1661 0.4260 0.054 Uiso 1 1 calc R U . . .
C151 C 1.1550(5) 0.3771(4) 0.6233(4) 0.0387(16) Uani 1 1 d . . . . .
H49 H 1.1043 0.3875 0.5738 0.046 Uiso 1 1 calc R U . . .
C152 C 0.6773(4) 0.1866(4) 0.6487(4) 0.0306(13) Uani 1 1 d . . . . .
H50 H 0.6688 0.2192 0.5987 0.037 Uiso 1 1 calc R U . . .
C153 C 1.1551(4) 0.3184(4) 0.6849(4) 0.0300(13) Uani 1 1 d . . . . .
H51 H 1.1038 0.2890 0.6776 0.036 Uiso 1 1 calc R U . . .
C154 C 0.0222(4) 0.8496(4) 0.8876(4) 0.0333(14) Uani 1 1 d . . . . .
H52 H 0.0802 0.8469 0.9268 0.040 Uiso 1 1 calc R U . . .
C155 C 0.4934(4) 0.5899(4) 0.8771(4) 0.0350(14) Uani 1 1 d . . . . .
C156 C -0.3943(4) 0.9229(4) 0.9098(4) 0.0354(15) Uani 1 1 d . . . . .
H53 H -0.4164 0.9522 0.9449 0.043 Uiso 1 1 calc R U . . .
C157 C -0.2498(5) 0.9391(4) 1.0223(4) 0.0371(16) Uani 1 1 d . . . . .
H54 H -0.2738 0.9647 1.0576 0.044 Uiso 1 1 calc R U . . .
C158 C 0.5522(4) 0.5607(4) 0.8449(5) 0.0410(17) Uani 1 1 d . . . . .
H55 H 0.6087 0.5449 0.8822 0.049 Uiso 1 1 calc R U . . .
C159 C 1.3787(4) 0.0979(4) 0.7692(5) 0.0400(15) Uani 1 1 d . . . . .
H56 H 1.4138 0.0755 0.8240 0.048 Uiso 1 1 calc R U . . .
C160 C 0.9432(4) 0.0721(4) 0.6350(4) 0.0365(15) Uani 1 1 d . . . . .
H57 H 0.8872 0.0615 0.5933 0.044 Uiso 1 1 calc R U . . .
C161 C 1.3672(5) 0.1578(5) 0.6376(5) 0.048(2) Uani 1 1 d . . . . .
H58 H 1.3932 0.1784 0.6021 0.058 Uiso 1 1 calc R U . . .
C162 C 0.5264(4) 0.5559(4) 0.7600(5) 0.0397(17) Uani 1 1 d . . . . .
H59 H 0.5631 0.5301 0.7377 0.048 Uiso 1 1 calc R U . . .
C163 C 0.6159(4) 0.1264(4) 0.6461(4) 0.0370(15) Uani 1 1 d . . . . .
H60 H 0.5663 0.1175 0.5952 0.044 Uiso 1 1 calc R U . . .
C164 C 0.7008(5) 0.0889(4) 0.7920(5) 0.0403(16) Uani 1 1 d . . . . .
H61 H 0.7080 0.0555 0.8412 0.048 Uiso 1 1 calc R U . . .
C165 C 1.3015(5) 0.4104(4) 0.7059(5) 0.0454(18) Uani 1 1 d . . . . .
H62 H 1.3516 0.4419 0.7125 0.055 Uiso 1 1 calc R U . . .
C166 C 1.2307(6) 0.4214(4) 0.6347(5) 0.051(2) Uani 1 1 d . . . . .
H63 H 1.2316 0.4596 0.5914 0.061 Uiso 1 1 calc R U . . .
C167 C 1.4160(5) 0.1304(5) 0.7166(5) 0.0456(18) Uani 1 1 d . . . . .
H64 H 1.4762 0.1330 0.7371 0.055 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
S5 C83 1.733(6) . ?
S5 C89 1.744(6) . ?
S1 C104 1.734(6) . ?
S1 C74 1.736(6) . ?
S6 C136 1.729(6) . ?
S6 C88 1.738(7) . ?
S3 C141 1.726(7) . ?
S3 C77 1.754(6) . ?
S4 C109 1.721(6) . ?
S4 C155 1.738(7) . ?
S7 C87 1.728(7) . ?
S7 C144 1.737(6) . ?
S2 C92 1.728(6) . ?
S2 C107 1.743(6) . ?
S8 C98 1.737(6) . ?
S8 C148 1.740(7) . ?
C48 C83 1.393(8) . ?
C48 C59 1.430(7) . ?
C48 C64 1.471(7) . ?
C49 C74 1.384(8) . ?
C49 C60 1.444(8) . ?
C49 C86 1.461(8) . ?
C50 C107 1.399(8) . ?
C50 C71 1.433(8) . ?
C50 C61 1.444(8) . ?
C51 C64 1.426(8) . ?
C51 C68 1.422(7) . ?
C51 C76 1.456(8) . ?
C52 C77 1.388(8) . ?
C52 C66 1.441(7) . ?
C52 C114 1.467(8) . ?
C53 C97 1.365(8) . ?
C53 C65 1.404(8) . ?
C53 H1 0.9500 . ?
C54 C55 1.398(8) . ?
C54 C75 1.424(8) . ?
C54 C61 1.447(8) . ?
C55 C101 1.377(8) . ?
C55 H2 0.9500 . ?
C56 C132 1.409(8) . ?
C56 C66 1.420(8) . ?
C56 C110 1.428(8) . ?
C57 C82 1.363(7) . ?
C57 C59 1.422(8) . ?
C57 H3 0.9500 . ?
C58 C103 1.417(8) . ?
C58 C91 1.417(8) . ?
C58 C80 1.447(8) . ?
C59 C67 1.428(8) . ?
C60 C96 1.407(8) . ?
C60 C72 1.435(8) . ?
C61 C92 1.391(8) . ?
C62 C93 1.345(10) . ?
C62 C74 1.407(9) . ?
C62 H4 0.9500 . ?
C63 C155 1.391(8) . ?
C63 C115 1.435(8) . ?
C63 C120 1.473(8) . ?
C64 C89 1.402(8) . ?
C65 C120 1.429(8) . ?
C65 C69 1.439(8) . ?
C66 C106 1.413(8) . ?
C67 C99 1.391(8) . ?
C67 C116 1.413(9) . ?
C68 C119 1.413(9) . ?
C68 C105 1.407(9) . ?
C69 C146 1.414(9) . ?
C69 C137 1.422(8) . ?
C70 C106 1.383(8) . ?
C70 C127 1.402(8) . ?
C70 H5 0.9500 . ?
C71 C100 1.435(8) . ?
C71 C86 1.441(8) . ?
C72 C93 1.418(9) . ?
C72 C113 1.435(9) . ?
C73 C87 1.372(9) . ?
C73 C133 1.445(8) . ?
C73 C79 1.448(8) . ?
C75 C90 1.407(8) . ?
C75 C134 1.434(9) . ?
C76 C136 1.403(8) . ?
C76 C108 1.443(8) . ?
C77 C95 1.397(9) . ?
C78 C98 1.403(8) . ?
C78 C84 1.441(8) . ?
C78 C80 1.456(8) . ?
C79 C153 1.396(9) . ?
C79 C130 1.434(8) . ?
C80 C148 1.390(8) . ?
C81 C139 1.360(10) . ?
C81 C111 1.424(9) . ?
C81 H6 0.9500 . ?
C82 C129 1.408(9) . ?
C82 H7 0.9500 . ?
C83 C145 1.404(8) . ?
C84 C94 1.422(8) . ?
C84 C133 1.451(8) . ?
C85 C152 1.410(9) . ?
C85 C108 1.428(8) . ?
C85 C135 1.427(8) . ?
C86 C104 1.390(8) . ?
C87 C138 1.422(9) . ?
C88 C108 1.408(8) . ?
C88 C112 1.416(9) . ?
C89 C124 1.393(8) . ?
C90 C131 1.361(9) . ?
C90 H8 0.9500 . ?
C91 C161 1.411(10) . ?
C91 C140 1.429(10) . ?
C92 C154 1.430(9) . ?
C93 H9 0.9500 . ?
C94 C147 1.405(9) . ?
C94 C149 1.430(9) . ?
C95 C110 1.366(9) . ?
C95 H10 0.9500 . ?
C96 C123 1.377(8) . ?
C96 H11 0.9500 . ?
C97 C142 1.407(9) . ?
C97 H12 0.9500 . ?
C98 C160 1.400(9) . ?
C99 C129 1.371(10) . ?
C99 H13 0.9500 . ?
C100 C157 1.409(9) . ?
C100 C156 1.436(9) . ?
C101 C131 1.405(9) . ?
C101 H14 0.9500 . ?
C102 C156 1.342(9) . ?
C102 C104 1.415(8) . ?
C102 H15 0.9500 . ?
C103 C159 1.367(9) . ?
C103 H16 0.9500 . ?
C105 C124 1.378(9) . ?
C105 H17 0.9500 . ?
C106 H18 0.9500 . ?
C107 C118 1.412(9) . ?
C109 C120 1.388(8) . ?
C109 C121 1.418(9) . ?
C110 H19 0.9500 . ?
C111 C162 1.409(10) . ?
C111 C115 1.444(8) . ?
C112 C117 1.340(11) . ?
C112 H20 0.9500 . ?
C113 C143 1.348(10) . ?
C113 H21 0.9500 . ?
C114 C141 1.403(8) . ?
C114 C115 1.429(8) . ?
C116 C145 1.358(9) . ?
C116 H22 0.9500 . ?
C117 C135 1.421(10) . ?
C117 H23 0.9500 . ?
C118 C157 1.356(10) . ?
C118 H24 0.9500 . ?
C119 C125 1.339(9) . ?
C119 H25 0.9500 . ?
C121 C137 1.355(10) . ?
C121 H26 0.9500 . ?
C122 C138 1.339(10) . ?
C122 C130 1.434(10) . ?
C122 H27 0.9500 . ?
C123 C143 1.393(9) . ?
C123 H28 0.9500 . ?
C124 H29 0.9500 . ?
C125 C136 1.414(8) . ?
C125 H30 0.9500 . ?
C126 C164 1.370(11) . ?
C126 C163 1.401(9) . ?
C126 H31 0.9500 . ?
C127 C132 1.351(9) . ?
C127 H32 0.9500 . ?
C128 C144 1.400(9) . ?
C128 C147 1.376(10) . ?
C128 H33 0.9500 . ?
C129 H34 0.9500 . ?
C130 C165 1.401(10) . ?
C131 H35 0.9500 . ?
C132 H36 0.9500 . ?
C133 C144 1.395(8) . ?
C134 C154 1.356(9) . ?
C134 H37 0.9500 . ?
C135 C164 1.410(10) . ?
C137 H38 0.9500 . ?
C138 H39 0.9500 . ?
C139 C141 1.404(9) . ?
C139 H40 0.9500 . ?
C140 C150 1.341(11) . ?
C140 H41 0.9500 . ?
C142 C146 1.357(10) . ?
C142 H42 0.9500 . ?
C143 H43 0.9500 . ?
C145 H44 0.9500 . ?
C146 H45 0.9500 . ?
C147 H46 0.9500 . ?
C148 C150 1.410(9) . ?
C149 C160 1.340(10) . ?
C149 H47 0.9500 . ?
C150 H48 0.9500 . ?
C151 C153 1.382(8) . ?
C151 C166 1.405(10) . ?
C151 H49 0.9500 . ?
C152 C163 1.380(9) . ?
C152 H50 0.9500 . ?
C153 H51 0.9500 . ?
C154 H52 0.9500 . ?
C155 C158 1.416(9) . ?
C156 H53 0.9500 . ?
C157 H54 0.9500 . ?
C158 C162 1.349(10) . ?
C158 H55 0.9500 . ?
C159 C167 1.403(10) . ?
C159 H56 0.9500 . ?
C160 H57 0.9500 . ?
C161 C167 1.340(11) . ?
C161 H58 0.9500 . ?
C162 H59 0.9500 . ?
C163 H60 0.9500 . ?
C164 H61 0.9500 . ?
C165 C166 1.337(11) . ?
C165 H62 0.9500 . ?
C166 H63 0.9500 . ?
C167 H64 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
C83 S5 C89 91.4(3) . . ?
C104 S1 C74 91.1(3) . . ?
C136 S6 C88 91.1(3) . . ?
C141 S3 C77 91.5(3) . . ?
C109 S4 C155 91.0(3) . . ?
C87 S7 C144 90.6(3) . . ?
C92 S2 C107 90.6(3) . . ?
C98 S8 C148 91.3(3) . . ?
C83 C48 C59 117.4(5) . . ?
C83 C48 C64 111.5(5) . . ?
C59 C48 C64 130.9(5) . . ?
C74 C49 C60 117.4(5) . . ?
C74 C49 C86 111.6(5) . . ?
C60 C49 C86 130.8(5) . . ?
C107 C50 C71 116.2(5) . . ?
C107 C50 C61 111.0(5) . . ?
C71 C50 C61 132.7(5) . . ?
C64 C51 C68 117.4(5) . . ?
C64 C51 C76 126.9(5) . . ?
C68 C51 C76 115.8(5) . . ?
C77 C52 C66 115.8(5) . . ?
C77 C52 C114 112.3(5) . . ?
C66 C52 C114 131.5(5) . . ?
C97 C53 C65 121.9(5) . . ?
C97 C53 H1 119.0 . . ?
C65 C53 H1 119.0 . . ?
C55 C54 C75 118.4(5) . . ?
C55 C54 C61 123.3(5) . . ?
C75 C54 C61 118.1(5) . . ?
C101 C55 C54 121.1(5) . . ?
C101 C55 H2 119.4 . . ?
C54 C55 H2 119.4 . . ?
C132 C56 C66 120.5(5) . . ?
C132 C56 C110 119.5(5) . . ?
C66 C56 C110 119.8(5) . . ?
C82 C57 C59 121.1(5) . . ?
C82 C57 H3 119.4 . . ?
C59 C57 H3 119.4 . . ?
C103 C58 C91 117.7(6) . . ?
C103 C58 C80 123.2(5) . . ?
C91 C58 C80 118.7(6) . . ?
C67 C59 C57 117.2(5) . . ?
C67 C59 C48 118.9(5) . . ?
C57 C59 C48 123.6(5) . . ?
C96 C60 C72 117.6(5) . . ?
C96 C60 C49 124.3(5) . . ?
C72 C60 C49 117.9(5) . . ?
C92 C61 C50 111.4(5) . . ?
C92 C61 C54 117.2(5) . . ?
C50 C61 C54 131.2(5) . . ?
C93 C62 C74 118.6(6) . . ?
C93 C62 H4 120.7 . . ?
C74 C62 H4 120.7 . . ?
C155 C63 C115 118.0(5) . . ?
C155 C63 C120 111.1(5) . . ?
C115 C63 C120 130.9(5) . . ?
C89 C64 C51 117.2(5) . . ?
C89 C64 C48 110.7(5) . . ?
C51 C64 C48 132.1(5) . . ?
C53 C65 C120 124.6(5) . . ?
C53 C65 C69 117.7(5) . . ?
C120 C65 C69 117.6(5) . . ?
C106 C66 C56 117.3(5) . . ?
C106 C66 C52 123.4(5) . . ?
C56 C66 C52 119.2(5) . . ?
C99 C67 C116 120.9(6) . . ?
C99 C67 C59 119.7(6) . . ?
C116 C67 C59 119.2(5) . . ?
C119 C68 C105 119.5(5) . . ?
C119 C68 C51 120.9(6) . . ?
C105 C68 C51 119.6(6) . . ?
C146 C69 C137 121.6(6) . . ?
C146 C69 C65 118.4(5) . . ?
C137 C69 C65 119.7(6) . . ?
C106 C70 C127 119.7(5) . . ?
C106 C70 H5 120.1 . . ?
C127 C70 H5 120.1 . . ?
C50 C71 C100 117.0(5) . . ?
C50 C71 C86 126.6(5) . . ?
C100 C71 C86 116.3(5) . . ?
C93 C72 C60 119.5(6) . . ?
C93 C72 C113 121.7(5) . . ?
C60 C72 C113 118.7(6) . . ?
C87 C73 C133 111.1(5) . . ?
C87 C73 C79 118.5(6) . . ?
C133 C73 C79 130.3(5) . . ?
C49 C74 C62 123.5(6) . . ?
C49 C74 S1 112.6(4) . . ?
C62 C74 S1 123.9(5) . . ?
C90 C75 C54 118.9(6) . . ?
C90 C75 C134 119.9(5) . . ?
C54 C75 C134 121.0(5) . . ?
C136 C76 C108 111.3(5) . . ?
C136 C76 C51 117.0(5) . . ?
C108 C76 C51 131.7(5) . . ?
C95 C77 C52 124.7(5) . . ?
C95 C77 S3 123.5(5) . . ?
C52 C77 S3 111.8(4) . . ?
C98 C78 C84 117.1(5) . . ?
C98 C78 C80 110.7(5) . . ?
C84 C78 C80 132.2(5) . . ?
C153 C79 C130 117.9(6) . . ?
C153 C79 C73 124.3(5) . . ?
C130 C79 C73 117.6(6) . . ?
C148 C80 C58 116.8(5) . . ?
C148 C80 C78 112.0(5) . . ?
C58 C80 C78 131.0(5) . . ?
C139 C81 C111 121.9(6) . . ?
C139 C81 H6 119.0 . . ?
C111 C81 H6 119.0 . . ?
C57 C82 C129 120.9(6) . . ?
C57 C82 H7 119.6 . . ?
C129 C82 H7 119.6 . . ?
C48 C83 C145 122.5(5) . . ?
C48 C83 S5 112.9(4) . . ?
C145 C83 S5 124.6(5) . . ?
C94 C84 C78 116.7(5) . . ?
C94 C84 C133 117.1(5) . . ?
C78 C84 C133 126.2(5) . . ?
C152 C85 C108 123.8(5) . . ?
C152 C85 C135 117.5(6) . . ?
C108 C85 C135 118.6(6) . . ?
C104 C86 C71 117.3(5) . . ?
C104 C86 C49 110.9(5) . . ?
C71 C86 C49 131.8(5) . . ?
C73 C87 C138 122.6(6) . . ?
C73 C87 S7 113.7(5) . . ?
C138 C87 S7 123.7(5) . . ?
C108 C88 C112 122.9(6) . . ?
C108 C88 S6 112.5(4) . . ?
C112 C88 S6 124.6(5) . . ?
C124 C89 C64 123.6(6) . . ?
C124 C89 S5 123.8(5) . . ?
C64 C89 S5 112.5(4) . . ?
C131 C90 C75 121.3(6) . . ?
C131 C90 H8 119.3 . . ?
C75 C90 H8 119.3 . . ?
C161 C91 C140 121.4(6) . . ?
C161 C91 C58 119.4(6) . . ?
C140 C91 C58 119.1(6) . . ?
C61 C92 C154 123.0(6) . . ?
C61 C92 S2 113.2(5) . . ?
C154 C92 S2 123.7(5) . . ?
C62 C93 C72 121.9(6) . . ?
C62 C93 H9 119.1 . . ?
C72 C93 H9 119.1 . . ?
C147 C94 C84 120.9(6) . . ?
C147 C94 C149 119.0(6) . . ?
C84 C94 C149 120.0(6) . . ?
C110 C95 C77 118.3(6) . . ?
C110 C95 H10 120.8 . . ?
C77 C95 H10 120.8 . . ?
C123 C96 C60 121.3(5) . . ?
C123 C96 H11 119.4 . . ?
C60 C96 H11 119.4 . . ?
C53 C97 C142 120.2(6) . . ?
C53 C97 H12 119.9 . . ?
C142 C97 H12 119.9 . . ?
C160 C98 C78 123.5(6) . . ?
C160 C98 S8 124.0(5) . . ?
C78 C98 S8 112.5(5) . . ?
C129 C99 C67 121.6(6) . . ?
C129 C99 H13 119.2 . . ?
C67 C99 H13 119.2 . . ?
C157 C100 C71 120.4(6) . . ?
C157 C100 C156 119.6(5) . . ?
C71 C100 C156 120.0(6) . . ?
C55 C101 C131 120.2(6) . . ?
C55 C101 H14 119.9 . . ?
C131 C101 H14 119.9 . . ?
C156 C102 C104 118.2(6) . . ?
C156 C102 H15 120.9 . . ?
C104 C102 H15 120.9 . . ?
C159 C103 C58 120.5(6) . . ?
C159 C103 H16 119.7 . . ?
C58 C103 H16 119.7 . . ?
C86 C104 C102 123.5(6) . . ?
C86 C104 S1 112.8(4) . . ?
C102 C104 S1 123.6(5) . . ?
C124 C105 C68 121.9(5) . . ?
C124 C105 H17 119.1 . . ?
C68 C105 H17 119.1 . . ?
C70 C106 C66 121.1(5) . . ?
C70 C106 H18 119.5 . . ?
C66 C106 H18 119.5 . . ?
C50 C107 C118 124.3(6) . . ?
C50 C107 S2 112.6(4) . . ?
C118 C107 S2 123.1(5) . . ?
C85 C108 C88 116.9(5) . . ?
C85 C108 C76 131.6(5) . . ?
C88 C108 C76 111.2(5) . . ?
C120 C109 C121 122.1(6) . . ?
C120 C109 S4 113.9(5) . . ?
C121 C109 S4 123.9(5) . . ?
C95 C110 C56 120.6(6) . . ?
C95 C110 H19 119.7 . . ?
C56 C110 H19 119.7 . . ?
C162 C111 C81 120.3(6) . . ?
C162 C111 C115 120.0(6) . . ?
C81 C111 C115 119.7(6) . . ?
C117 C112 C88 118.4(6) . . ?
C117 C112 H20 120.8 . . ?
C88 C112 H20 120.8 . . ?
C143 C113 C72 121.0(6) . . ?
C143 C113 H21 119.5 . . ?
C72 C113 H21 119.5 . . ?
C141 C114 C115 118.4(5) . . ?
C141 C114 C52 110.2(5) . . ?
C115 C114 C52 131.3(5) . . ?
C114 C115 C63 127.9(5) . . ?
C114 C115 C111 115.8(5) . . ?
C63 C115 C111 116.3(5) . . ?
C145 C116 C67 121.4(6) . . ?
C145 C116 H22 119.3 . . ?
C67 C116 H22 119.3 . . ?
C112 C117 C135 121.8(6) . . ?
C112 C117 H23 119.1 . . ?
C135 C117 H23 119.1 . . ?
C157 C118 C107 117.4(6) . . ?
C157 C118 H24 121.3 . . ?
C107 C118 H24 121.3 . . ?
C125 C119 C68 122.0(6) . . ?
C125 C119 H25 119.0 . . ?
C68 C119 H25 119.0 . . ?
C109 C120 C65 118.5(5) . . ?
C109 C120 C63 110.4(5) . . ?
C65 C120 C63 130.8(5) . . ?
C137 C121 C109 118.7(5) . . ?
C137 C121 H26 120.7 . . ?
C109 C121 H26 120.7 . . ?
C138 C122 C130 121.5(6) . . ?
C138 C122 H27 119.2 . . ?
C130 C122 H27 119.2 . . ?
C96 C123 C143 120.9(6) . . ?
C96 C123 H28 119.6 . . ?
C143 C123 H28 119.6 . . ?
C89 C124 C105 117.0(5) . . ?
C89 C124 H29 121.5 . . ?
C105 C124 H29 121.5 . . ?
C119 C125 C136 117.7(6) . . ?
C119 C125 H30 121.1 . . ?
C136 C125 H30 121.1 . . ?
C164 C126 C163 120.2(6) . . ?
C164 C126 H31 119.9 . . ?
C163 C126 H31 119.9 . . ?
C132 C127 C70 121.1(5) . . ?
C132 C127 H32 119.5 . . ?
C70 C127 H32 119.5 . . ?
C144 C128 C147 117.9(5) . . ?
C144 C128 H33 121.1 . . ?
C147 C128 H33 121.1 . . ?
C99 C129 C82 119.0(5) . . ?
C99 C129 H34 120.5 . . ?
C82 C129 H34 120.5 . . ?
C165 C130 C79 118.8(6) . . ?
C165 C130 C122 121.7(6) . . ?
C79 C130 C122 119.4(6) . . ?
C90 C131 C101 119.7(5) . . ?
C90 C131 H35 120.2 . . ?
C101 C131 H35 120.2 . . ?
C127 C132 C56 120.0(6) . . ?
C127 C132 H36 120.0 . . ?
C56 C132 H36 120.0 . . ?
C144 C133 C73 111.5(5) . . ?
C144 C133 C84 115.7(5) . . ?
C73 C133 C84 132.8(5) . . ?
C154 C134 C75 120.0(6) . . ?
C154 C134 H37 120.0 . . ?
C75 C134 H37 120.0 . . ?
C164 C135 C117 121.2(6) . . ?
C164 C135 C85 118.9(6) . . ?
C117 C135 C85 119.8(6) . . ?
C76 C136 C125 123.1(6) . . ?
C76 C136 S6 112.8(4) . . ?
C125 C136 S6 124.1(5) . . ?
C121 C137 C69 121.4(6) . . ?
C121 C137 H38 119.3 . . ?
C69 C137 H38 119.3 . . ?
C122 C138 C87 119.0(6) . . ?
C122 C138 H39 120.5 . . ?
C87 C138 H39 120.5 . . ?
C81 C139 C141 117.6(6) . . ?
C81 C139 H40 121.2 . . ?
C141 C139 H40 121.2 . . ?
C150 C140 C91 121.9(6) . . ?
C150 C140 H41 119.1 . . ?
C91 C140 H41 119.1 . . ?
C114 C141 C139 123.0(6) . . ?
C114 C141 S3 113.2(5) . . ?
C139 C141 S3 123.9(5) . . ?
C146 C142 C97 119.7(6) . . ?
C146 C142 H42 120.2 . . ?
C97 C142 H42 120.2 . . ?
C113 C143 C123 120.3(6) . . ?
C113 C143 H43 119.9 . . ?
C123 C143 H43 119.9 . . ?
C128 C144 C133 124.3(6) . . ?
C128 C144 S7 123.5(5) . . ?
C133 C144 S7 112.1(5) . . ?
C116 C145 C83 119.0(6) . . ?
C116 C145 H44 120.5 . . ?
C83 C145 H44 120.5 . . ?
C142 C146 C69 121.7(6) . . ?
C142 C146 H45 119.1 . . ?
C69 C146 H45 119.1 . . ?
C128 C147 C94 120.4(6) . . ?
C128 C147 H46 119.8 . . ?
C94 C147 H46 119.8 . . ?
C80 C148 C150 123.3(6) . . ?
C80 C148 S8 112.3(5) . . ?
C150 C148 S8 124.4(5) . . ?
C160 C149 C94 121.5(6) . . ?
C160 C149 H47 119.2 . . ?
C94 C149 H47 119.2 . . ?
C140 C150 C148 118.3(6) . . ?
C140 C150 H48 120.8 . . ?
C148 C150 H48 120.8 . . ?
C153 C151 C166 119.2(7) . . ?
C153 C151 H49 120.4 . . ?
C166 C151 H49 120.4 . . ?
C163 C152 C85 122.5(6) . . ?
C163 C152 H50 118.7 . . ?
C85 C152 H50 118.7 . . ?
C151 C153 C79 121.3(6) . . ?
C151 C153 H51 119.3 . . ?
C79 C153 H51 119.3 . . ?
C134 C154 C92 119.0(5) . . ?
C134 C154 H52 120.5 . . ?
C92 C154 H52 120.5 . . ?
C63 C155 C158 122.3(6) . . ?
C63 C155 S4 112.8(5) . . ?
C158 C155 S4 124.8(5) . . ?
C102 C156 C100 121.1(6) . . ?
C102 C156 H53 119.5 . . ?
C100 C156 H53 119.5 . . ?
C118 C157 C100 121.3(6) . . ?
C118 C157 H54 119.3 . . ?
C100 C157 H54 119.3 . . ?
C162 C158 C155 118.6(6) . . ?
C162 C158 H55 120.7 . . ?
C155 C158 H55 120.7 . . ?
C103 C159 C167 120.6(7) . . ?
C103 C159 H56 119.7 . . ?
C167 C159 H56 119.7 . . ?
C149 C160 C98 118.1(6) . . ?
C149 C160 H57 120.9 . . ?
C98 C160 H57 120.9 . . ?
C167 C161 C91 121.0(6) . . ?
C167 C161 H58 119.5 . . ?
C91 C161 H58 119.5 . . ?
C158 C162 C111 121.6(6) . . ?
C158 C162 H59 119.2 . . ?
C111 C162 H59 119.2 . . ?
C152 C163 C126 119.1(7) . . ?
C152 C163 H60 120.4 . . ?
C126 C163 H60 120.4 . . ?
C126 C164 C135 121.6(6) . . ?
C126 C164 H61 119.2 . . ?
C135 C164 H61 119.2 . . ?
C166 C165 C130 121.4(6) . . ?
C166 C165 H62 119.3 . . ?
C130 C165 H62 119.3 . . ?
C165 C166 C151 120.9(6) . . ?
C165 C166 H63 119.6 . . ?
C151 C166 H63 119.6 . . ?
C161 C167 C159 120.3(7) . . ?
C161 C167 H64 119.9 . . ?
C159 C167 H64 119.9 . . ?

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
C75 C54 C55 C101 4.8(8) . . . . ?
C61 C54 C55 C101 178.3(5) . . . . ?
C82 C57 C59 C67 4.8(8) . . . . ?
C82 C57 C59 C48 178.9(5) . . . . ?
C83 C48 C59 C67 13.7(7) . . . . ?
C64 C48 C59 C67 -171.5(5) . . . . ?
C83 C48 C59 C57 -160.4(5) . . . . ?
C64 C48 C59 C57 14.5(9) . . . . ?
C74 C49 C60 C96 -162.4(5) . . . . ?
C86 C49 C60 C96 11.9(9) . . . . ?
C74 C49 C60 C72 13.0(7) . . . . ?
C86 C49 C60 C72 -172.6(5) . . . . ?
C107 C50 C61 C92 11.7(7) . . . . ?
C71 C50 C61 C92 -166.8(6) . . . . ?
C107 C50 C61 C54 -163.3(6) . . . . ?
C71 C50 C61 C54 18.3(10) . . . . ?
C55 C54 C61 C92 -159.9(5) . . . . ?
C75 C54 C61 C92 13.7(8) . . . . ?
C55 C54 C61 C50 14.8(9) . . . . ?
C75 C54 C61 C50 -171.6(5) . . . . ?
C68 C51 C64 C89 21.4(7) . . . . ?
C76 C51 C64 C89 -159.2(5) . . . . ?
C68 C51 C64 C48 -161.7(5) . . . . ?
C76 C51 C64 C48 17.6(9) . . . . ?
C83 C48 C64 C89 10.9(6) . . . . ?
C59 C48 C64 C89 -164.2(5) . . . . ?
C83 C48 C64 C51 -166.1(6) . . . . ?
C59 C48 C64 C51 18.8(10) . . . . ?
C97 C53 C65 C120 179.2(5) . . . . ?
C97 C53 C65 C69 4.1(8) . . . . ?
C132 C56 C66 C106 -5.4(8) . . . . ?
C110 C56 C66 C106 170.2(5) . . . . ?
C132 C56 C66 C52 177.9(5) . . . . ?
C110 C56 C66 C52 -6.5(8) . . . . ?
C77 C52 C66 C106 -162.8(5) . . . . ?
C114 C52 C66 C106 9.9(9) . . . . ?
C77 C52 C66 C56 13.6(7) . . . . ?
C114 C52 C66 C56 -173.7(5) . . . . ?
C57 C59 C67 C99 -7.1(8) . . . . ?
C48 C59 C67 C99 178.5(5) . . . . ?
C57 C59 C67 C116 168.8(5) . . . . ?
C48 C59 C67 C116 -5.6(8) . . . . ?
C64 C51 C68 C119 163.7(5) . . . . ?
C76 C51 C68 C119 -15.8(7) . . . . ?
C64 C51 C68 C105 -16.5(8) . . . . ?
C76 C51 C68 C105 164.1(5) . . . . ?
C53 C65 C69 C146 -6.1(8) . . . . ?
C120 C65 C69 C146 178.4(5) . . . . ?
C53 C65 C69 C137 168.4(5) . . . . ?
C120 C65 C69 C137 -7.1(8) . . . . ?
C107 C50 C71 C100 21.2(7) . . . . ?
C61 C50 C71 C100 -160.4(5) . . . . ?
C107 C50 C71 C86 -159.9(5) . . . . ?
C61 C50 C71 C86 18.5(10) . . . . ?
C96 C60 C72 C93 168.4(5) . . . . ?
C49 C60 C72 C93 -7.3(8) . . . . ?
C96 C60 C72 C113 -6.6(8) . . . . ?
C49 C60 C72 C113 177.6(5) . . . . ?
C60 C49 C74 C62 -10.8(8) . . . . ?
C86 C49 C74 C62 173.7(5) . . . . ?
C60 C49 C74 S1 167.0(4) . . . . ?
C86 C49 C74 S1 -8.4(6) . . . . ?
C93 C62 C74 C49 2.2(9) . . . . ?
C93 C62 C74 S1 -175.4(5) . . . . ?
C104 S1 C74 C49 2.8(4) . . . . ?
C104 S1 C74 C62 -179.3(5) . . . . ?
C55 C54 C75 C90 -7.4(8) . . . . ?
C61 C54 C75 C90 178.7(5) . . . . ?
C55 C54 C75 C134 168.2(5) . . . . ?
C61 C54 C75 C134 -5.7(8) . . . . ?
C64 C51 C76 C136 -157.6(5) . . . . ?
C68 C51 C76 C136 21.8(7) . . . . ?
C64 C51 C76 C108 19.0(9) . . . . ?
C68 C51 C76 C108 -161.6(5) . . . . ?
C66 C52 C77 C95 -13.7(8) . . . . ?
C114 C52 C77 C95 172.2(5) . . . . ?
C66 C52 C77 S3 166.5(4) . . . . ?
C114 C52 C77 S3 -7.6(6) . . . . ?
C141 S3 C77 C95 -178.0(5) . . . . ?
C141 S3 C77 C52 1.8(4) . . . . ?
C87 C73 C79 C153 -161.5(5) . . . . ?
C133 C73 C79 C153 13.3(9) . . . . ?
C87 C73 C79 C130 12.9(8) . . . . ?
C133 C73 C79 C130 -172.3(5) . . . . ?
C103 C58 C80 C148 -159.3(5) . . . . ?
C91 C58 C80 C148 13.9(8) . . . . ?
C103 C58 C80 C78 15.0(9) . . . . ?
C91 C58 C80 C78 -171.8(6) . . . . ?
C98 C78 C80 C148 11.9(7) . . . . ?
C84 C78 C80 C148 -167.4(6) . . . . ?
C98 C78 C80 C58 -162.6(6) . . . . ?
C84 C78 C80 C58 18.2(10) . . . . ?
C59 C57 C82 C129 0.9(9) . . . . ?
C59 C48 C83 C145 -12.4(8) . . . . ?
C64 C48 C83 C145 171.7(5) . . . . ?
C59 C48 C83 S5 167.8(4) . . . . ?
C64 C48 C83 S5 -8.0(6) . . . . ?
C89 S5 C83 C48 2.5(4) . . . . ?
C89 S5 C83 C145 -177.3(5) . . . . ?
C98 C78 C84 C94 19.9(7) . . . . ?
C80 C78 C84 C94 -160.9(6) . . . . ?
C98 C78 C84 C133 -159.7(5) . . . . ?
C80 C78 C84 C133 19.5(10) . . . . ?
C50 C71 C86 C104 -157.3(5) . . . . ?
C100 C71 C86 C104 21.6(7) . . . . ?
C50 C71 C86 C49 20.8(9) . . . . ?
C100 C71 C86 C49 -160.2(5) . . . . ?
C74 C49 C86 C104 11.2(6) . . . . ?
C60 C49 C86 C104 -163.5(5) . . . . ?
C74 C49 C86 C71 -167.1(5) . . . . ?
C60 C49 C86 C71 18.3(10) . . . . ?
C133 C73 C87 C138 172.8(5) . . . . ?
C79 C73 C87 C138 -11.4(9) . . . . ?
C133 C73 C87 S7 -8.9(6) . . . . ?
C79 C73 C87 S7 166.9(4) . . . . ?
C144 S7 C87 C73 3.3(5) . . . . ?
C144 S7 C87 C138 -178.4(5) . . . . ?
C136 S6 C88 C108 2.1(5) . . . . ?
C136 S6 C88 C112 -177.4(5) . . . . ?
C51 C64 C89 C124 -13.1(8) . . . . ?
C48 C64 C89 C124 169.4(5) . . . . ?
C51 C64 C89 S5 168.4(4) . . . . ?
C48 C64 C89 S5 -9.1(6) . . . . ?
C83 S5 C89 C124 -174.4(5) . . . . ?
C83 S5 C89 C64 4.0(4) . . . . ?
C54 C75 C90 C131 5.2(8) . . . . ?
C134 C75 C90 C131 -170.5(5) . . . . ?
C103 C58 C91 C161 -7.8(8) . . . . ?
C80 C58 C91 C161 178.6(5) . . . . ?
C103 C58 C91 C140 169.0(5) . . . . ?
C80 C58 C91 C140 -4.6(8) . . . . ?
C50 C61 C92 C154 171.4(5) . . . . ?
C54 C61 C92 C154 -12.9(8) . . . . ?
C50 C61 C92 S2 -8.9(6) . . . . ?
C54 C61 C92 S2 166.8(4) . . . . ?
C107 S2 C92 C61 3.1(5) . . . . ?
C107 S2 C92 C154 -177.3(5) . . . . ?
C74 C62 C93 C72 4.2(9) . . . . ?
C60 C72 C93 C62 -1.5(9) . . . . ?
C113 C72 C93 C62 173.4(6) . . . . ?
C78 C84 C94 C147 163.6(5) . . . . ?
C133 C84 C94 C147 -16.8(8) . . . . ?
C78 C84 C94 C149 -15.7(8) . . . . ?
C133 C84 C94 C149 163.9(5) . . . . ?
C52 C77 C95 C110 5.6(9) . . . . ?
S3 C77 C95 C110 -174.6(4) . . . . ?
C72 C60 C96 C123 3.9(8) . . . . ?
C49 C60 C96 C123 179.4(5) . . . . ?
C65 C53 C97 C142 1.1(8) . . . . ?
C84 C78 C98 C160 -11.4(8) . . . . ?
C80 C78 C98 C160 169.2(6) . . . . ?
C84 C78 C98 S8 169.1(4) . . . . ?
C80 C78 C98 S8 -10.3(6) . . . . ?
C148 S8 C98 C160 -174.5(5) . . . . ?
C148 S8 C98 C78 5.0(5) . . . . ?
C116 C67 C99 C129 -172.0(5) . . . . ?
C59 C67 C99 C129 3.8(9) . . . . ?
C50 C71 C100 C157 -16.7(8) . . . . ?
C86 C71 C100 C157 164.3(5) . . . . ?
C50 C71 C100 C156 162.2(5) . . . . ?
C86 C71 C100 C156 -16.9(8) . . . . ?
C54 C55 C101 C131 0.2(9) . . . . ?
C91 C58 C103 C159 5.9(8) . . . . ?
C80 C58 C103 C159 179.1(5) . . . . ?
C71 C86 C104 C102 -12.7(8) . . . . ?
C49 C86 C104 C102 168.8(5) . . . . ?
C71 C86 C104 S1 169.5(4) . . . . ?
C49 C86 C104 S1 -9.1(6) . . . . ?
C156 C102 C104 C86 -2.6(8) . . . . ?
C156 C102 C104 S1 175.0(4) . . . . ?
C74 S1 C104 C86 3.8(4) . . . . ?
C74 S1 C104 C102 -174.1(5) . . . . ?
C119 C68 C105 C124 -178.0(5) . . . . ?
C51 C68 C105 C124 2.1(8) . . . . ?
C127 C70 C106 C66 2.4(8) . . . . ?
C56 C66 C106 C70 1.8(8) . . . . ?
C52 C66 C106 C70 178.3(5) . . . . ?
C71 C50 C107 C118 -12.8(8) . . . . ?
C61 C50 C107 C118 168.5(5) . . . . ?
C71 C50 C107 S2 169.3(4) . . . . ?
C61 C50 C107 S2 -9.5(6) . . . . ?
C92 S2 C107 C50 3.8(5) . . . . ?
C92 S2 C107 C118 -174.1(5) . . . . ?
C152 C85 C108 C88 -161.5(5) . . . . ?
C135 C85 C108 C88 13.8(8) . . . . ?
C152 C85 C108 C76 11.3(10) . . . . ?
C135 C85 C108 C76 -173.4(5) . . . . ?
C112 C88 C108 C85 -14.3(8) . . . . ?
S6 C88 C108 C85 166.3(4) . . . . ?
C112 C88 C108 C76 171.5(5) . . . . ?
S6 C88 C108 C76 -8.0(6) . . . . ?
C136 C76 C108 C85 -161.8(6) . . . . ?
C51 C76 C108 C85 21.5(10) . . . . ?
C136 C76 C108 C88 11.4(6) . . . . ?
C51 C76 C108 C88 -165.3(5) . . . . ?
C155 S4 C109 C120 2.3(5) . . . . ?
C155 S4 C109 C121 -175.7(5) . . . . ?
C77 C95 C110 C56 2.7(8) . . . . ?
C132 C56 C110 C95 173.6(5) . . . . ?
C66 C56 C110 C95 -2.0(8) . . . . ?
C139 C81 C111 C162 -179.6(6) . . . . ?
C139 C81 C111 C115 1.7(9) . . . . ?
C108 C88 C112 C117 5.1(9) . . . . ?
S6 C88 C112 C117 -175.5(5) . . . . ?
C93 C72 C113 C143 -170.1(6) . . . . ?
C60 C72 C113 C143 4.8(8) . . . . ?
C77 C52 C114 C141 11.0(7) . . . . ?
C66 C52 C114 C141 -161.9(5) . . . . ?
C77 C52 C114 C115 -166.3(6) . . . . ?
C66 C52 C114 C115 20.8(10) . . . . ?
C141 C114 C115 C63 -157.8(6) . . . . ?
C52 C114 C115 C63 19.4(10) . . . . ?
C141 C114 C115 C111 22.1(8) . . . . ?
C52 C114 C115 C111 -160.7(6) . . . . ?
C155 C63 C115 C114 -158.8(6) . . . . ?
C120 C63 C115 C114 17.8(10) . . . . ?
C155 C63 C115 C111 21.3(8) . . . . ?
C120 C63 C115 C111 -162.0(6) . . . . ?
C162 C111 C115 C114 164.4(5) . . . . ?
C81 C111 C115 C114 -16.9(8) . . . . ?
C162 C111 C115 C63 -15.7(8) . . . . ?
C81 C111 C115 C63 163.0(5) . . . . ?
C99 C67 C116 C145 171.3(6) . . . . ?
C59 C67 C116 C145 -4.6(8) . . . . ?
C88 C112 C117 C135 4.5(9) . . . . ?
C50 C107 C118 C157 -1.6(9) . . . . ?
S2 C107 C118 C157 176.1(5) . . . . ?
C105 C68 C119 C125 -179.4(6) . . . . ?
C51 C68 C119 C125 0.4(9) . . . . ?
C121 C109 C120 C65 -15.2(8) . . . . ?
S4 C109 C120 C65 166.8(4) . . . . ?
C121 C109 C120 C63 170.7(5) . . . . ?
S4 C109 C120 C63 -7.3(6) . . . . ?
C53 C65 C120 C109 -159.3(5) . . . . ?
C69 C65 C120 C109 15.8(7) . . . . ?
C53 C65 C120 C63 13.3(9) . . . . ?
C69 C65 C120 C63 -171.6(5) . . . . ?
C155 C63 C120 C109 9.9(7) . . . . ?
C115 C63 C120 C109 -166.9(6) . . . . ?
C155 C63 C120 C65 -163.2(6) . . . . ?
C115 C63 C120 C65 20.0(10) . . . . ?
C120 C109 C121 C137 5.1(9) . . . . ?
S4 C109 C121 C137 -177.2(5) . . . . ?
C60 C96 C123 C143 0.8(9) . . . . ?
C64 C89 C124 C105 -1.2(9) . . . . ?
S5 C89 C124 C105 177.1(4) . . . . ?
C68 C105 C124 C89 6.8(8) . . . . ?
C68 C119 C125 C136 8.5(9) . . . . ?
C106 C70 C127 C132 -3.3(9) . . . . ?
C67 C99 C129 C82 2.0(9) . . . . ?
C57 C82 C129 C99 -4.5(9) . . . . ?
C153 C79 C130 C165 -8.1(8) . . . . ?
C73 C79 C130 C165 177.1(5) . . . . ?
C153 C79 C130 C122 169.2(5) . . . . ?
C73 C79 C130 C122 -5.6(8) . . . . ?
C138 C122 C130 C165 173.3(6) . . . . ?
C138 C122 C130 C79 -4.0(9) . . . . ?
C75 C90 C131 C101 -0.2(9) . . . . ?
C55 C101 C131 C90 -2.6(9) . . . . ?
C70 C127 C132 C56 -0.3(9) . . . . ?
C66 C56 C132 C127 4.7(8) . . . . ?
C110 C56 C132 C127 -170.9(5) . . . . ?
C87 C73 C133 C144 11.3(7) . . . . ?
C79 C73 C133 C144 -163.8(6) . . . . ?
C87 C73 C133 C84 -165.8(6) . . . . ?
C79 C73 C133 C84 19.1(10) . . . . ?
C94 C84 C133 C144 22.0(7) . . . . ?
C78 C84 C133 C144 -158.4(5) . . . . ?
C94 C84 C133 C73 -161.0(6) . . . . ?
C78 C84 C133 C73 18.6(9) . . . . ?
C90 C75 C134 C154 171.4(5) . . . . ?
C54 C75 C134 C154 -4.2(8) . . . . ?
C112 C117 C135 C164 171.6(6) . . . . ?
C112 C117 C135 C85 -4.4(9) . . . . ?
C152 C85 C135 C164 -5.6(8) . . . . ?
C108 C85 C135 C164 178.8(5) . . . . ?
C152 C85 C135 C117 170.5(5) . . . . ?
C108 C85 C135 C117 -5.1(8) . . . . ?
C108 C76 C136 C125 168.6(5) . . . . ?
C51 C76 C136 C125 -14.1(8) . . . . ?
C108 C76 C136 S6 -9.9(6) . . . . ?
C51 C76 C136 S6 167.3(4) . . . . ?
C119 C125 C136 C76 -1.3(9) . . . . ?
C119 C125 C136 S6 177.1(5) . . . . ?
C88 S6 C136 C76 4.6(5) . . . . ?
C88 S6 C136 C125 -173.9(5) . . . . ?
C109 C121 C137 C69 4.2(9) . . . . ?
C146 C69 C137 C121 171.3(6) . . . . ?
C65 C69 C137 C121 -3.0(9) . . . . ?
C130 C122 C138 C87 6.0(9) . . . . ?
C73 C87 C138 C122 1.8(9) . . . . ?
S7 C87 C138 C122 -176.3(5) . . . . ?
C111 C81 C139 C141 8.2(9) . . . . ?
C161 C91 C140 C150 169.6(6) . . . . ?
C58 C91 C140 C150 -7.1(9) . . . . ?
C115 C114 C141 C139 -13.1(8) . . . . ?
C52 C114 C141 C139 169.1(5) . . . . ?
C115 C114 C141 S3 168.1(4) . . . . ?
C52 C114 C141 S3 -9.7(6) . . . . ?
C81 C139 C141 C114 -2.5(9) . . . . ?
C81 C139 C141 S3 176.1(5) . . . . ?
C77 S3 C141 C114 4.8(5) . . . . ?
C77 S3 C141 C139 -174.0(5) . . . . ?
C53 C97 C142 C146 -4.3(9) . . . . ?
C72 C113 C143 C123 -0.1(9) . . . . ?
C96 C123 C143 C113 -2.8(9) . . . . ?
C147 C128 C144 C133 -1.7(9) . . . . ?
C147 C128 C144 S7 175.8(5) . . . . ?
C73 C133 C144 C128 168.8(5) . . . . ?
C84 C133 C144 C128 -13.5(8) . . . . ?
C73 C133 C144 S7 -8.9(6) . . . . ?
C84 C133 C144 S7 168.7(4) . . . . ?
C87 S7 C144 C128 -174.4(5) . . . . ?
C87 S7 C144 C133 3.4(5) . . . . ?
C67 C116 C145 C83 6.3(9) . . . . ?
C48 C83 C145 C116 2.5(9) . . . . ?
S5 C83 C145 C116 -177.8(5) . . . . ?
C97 C142 C146 C69 2.1(9) . . . . ?
C137 C69 C146 C142 -171.2(6) . . . . ?
C65 C69 C146 C142 3.1(9) . . . . ?
C144 C128 C147 C94 8.1(8) . . . . ?
C84 C94 C147 C128 1.4(9) . . . . ?
C149 C94 C147 C128 -179.3(5) . . . . ?
C58 C80 C148 C150 -12.9(8) . . . . ?
C78 C80 C148 C150 171.8(5) . . . . ?
C58 C80 C148 S8 167.1(4) . . . . ?
C78 C80 C148 S8 -8.2(6) . . . . ?
C98 S8 C148 C80 2.0(5) . . . . ?
C98 S8 C148 C150 -178.0(6) . . . . ?
C147 C94 C149 C160 -177.5(6) . . . . ?
C84 C94 C149 C160 1.8(9) . . . . ?
C91 C140 C150 C148 8.7(9) . . . . ?
C80 C148 C150 C140 1.7(9) . . . . ?
S8 C148 C150 C140 -178.3(5) . . . . ?
C108 C85 C152 C163 179.0(5) . . . . ?
C135 C85 C152 C163 3.6(8) . . . . ?
C166 C151 C153 C79 -0.9(9) . . . . ?
C130 C79 C153 C151 6.4(8) . . . . ?
C73 C79 C153 C151 -179.2(5) . . . . ?
C75 C134 C154 C92 5.5(9) . . . . ?
C61 C92 C154 C134 3.2(9) . . . . ?
S2 C92 C154 C134 -176.4(5) . . . . ?
C115 C63 C155 C158 -13.8(9) . . . . ?
C120 C63 C155 C158 168.9(5) . . . . ?
C115 C63 C155 S4 168.9(4) . . . . ?
C120 C63 C155 S4 -8.4(6) . . . . ?
C109 S4 C155 C63 3.8(5) . . . . ?
C109 S4 C155 C158 -173.5(6) . . . . ?
C104 C102 C156 C100 8.1(8) . . . . ?
C157 C100 C156 C102 -179.2(6) . . . . ?
C71 C100 C156 C102 1.9(8) . . . . ?
C107 C118 C157 C100 7.1(9) . . . . ?
C71 C100 C157 C118 2.1(9) . . . . ?
C156 C100 C157 C118 -176.7(6) . . . . ?
C63 C155 C158 C162 -0.7(9) . . . . ?
S4 C155 C158 C162 176.3(5) . . . . ?
C58 C103 C159 C167 -0.3(9) . . . . ?
C94 C149 C160 C98 7.5(9) . . . . ?
C78 C98 C160 C149 -2.5(9) . . . . ?
S8 C98 C160 C149 176.9(5) . . . . ?
C140 C91 C161 C167 -172.4(6) . . . . ?
C58 C91 C161 C167 4.3(9) . . . . ?
C155 C158 C162 C111 6.9(10) . . . . ?
C81 C111 C162 C158 -177.2(6) . . . . ?
C115 C111 C162 C158 1.6(9) . . . . ?
C85 C152 C163 C126 0.6(9) . . . . ?
C164 C126 C163 C152 -2.8(9) . . . . ?
C163 C126 C164 C135 0.6(9) . . . . ?
C117 C135 C164 C126 -172.4(6) . . . . ?
C85 C135 C164 C126 3.7(9) . . . . ?
C79 C130 C165 C166 4.5(9) . . . . ?
C122 C130 C165 C166 -172.8(6) . . . . ?
C130 C165 C166 C151 1.2(10) . . . . ?
C153 C151 C166 C165 -3.1(9) . . . . ?
C91 C161 C167 C159 1.4(10) . . . . ?
C103 C159 C167 C161 -3.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C124 H29 S1 0.95 2.98 3.440(6) 111.1 2_546
C160 H57 S3 0.95 3.00 3.537(6) 117.2 2_646

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.066

