# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_D8V6035_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2388362'
loop_
_audit_author_name
_audit_author_address
'Viktor Bliksted Roug Pedersen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_diffrn_source_power             0.05
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C49 H36 Cl2 O2'
_chemical_formula_moiety         'C48 H34 O2, C H2 Cl2  '
_chemical_formula_weight         727.68
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0184(9)
_cell_length_b                   9.0834(7)
_cell_length_c                   12.9502(12)
_cell_angle_alpha                87.358(4)
_cell_angle_beta                 77.624(6)
_cell_angle_gamma                87.173(5)
_cell_volume                     919.57(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3915
_cell_measurement_theta_min      2.6025
_cell_measurement_theta_max      28.7475
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method 
'Single crystals were obtained from diffusion of methanol into a solution of the compound in dichloromethane from a bilayer system.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.135
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6602
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            39614
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_theta_min         2.246
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_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             3757
_reflns_number_gt                2787
_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       APEX4
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0489P)²+0.4923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3757
_refine_ls_number_parameters     285
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0434
_refine_ls_wR_factor_ref         0.1176
_refine_ls_wR_factor_gt          0.1012
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.011(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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_
_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 0.05723(18) 0.61743(14) 0.85580(10) 0.0347(3) Uani 1 1 d . . . . .
C1 C 0.1333(2) 0.79223(19) 0.97329(14) 0.0261(4) Uani 1 1 d . . . . .
C2 C 0.2301(2) 0.91866(18) 0.95326(13) 0.0240(4) Uani 1 1 d . . . . .
C3 C 0.2541(2) 1.0000(2) 1.03610(14) 0.0284(4) Uani 1 1 d . . . . .
H3 H 0.319624 1.085775 1.023478 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1792(2) 0.9524(2) 1.13888(14) 0.0321(4) Uani 1 1 d . . . . .
H4 H 0.194010 1.006954 1.196893 0.039 Uiso 1 1 calc R U . . .
C5 C 0.0837(2) 0.8273(2) 1.15791(14) 0.0329(4) Uani 1 1 d . . . . .
H5 H 0.033762 0.797688 1.228656 0.040 Uiso 1 1 calc R U . . .
C6 C 0.0598(2) 0.7444(2) 1.07506(14) 0.0306(4) Uani 1 1 d . . . . .
H6 H -0.004752 0.657992 1.087881 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1284(2) 0.72731(18) 0.87026(14) 0.0256(4) Uani 1 1 d . . . . .
C8 C 0.2311(2) 0.82539(17) 0.78764(13) 0.0222(4) Uani 1 1 d . . . . .
C9 C 0.2916(2) 0.93917(18) 0.83721(13) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.2699(2) 0.81218(17) 0.67853(13) 0.0216(3) Uani 1 1 d . . . . .
H10 H 0.226280 0.735440 0.645823 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3751(2) 0.91595(17) 0.61964(12) 0.0204(3) Uani 1 1 d . . . . .
C12 C 0.4329(2) 1.03429(17) 0.66931(13) 0.0212(3) Uani 1 1 d . . . . .
C13 C 0.4607(2) 0.87000(17) 0.41288(12) 0.0198(3) Uani 1 1 d . . . . .
C14 C 0.4501(2) 0.93393(16) 0.50688(13) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.3929(2) 1.04681(17) 0.77851(13) 0.0225(4) Uani 1 1 d . . . . .
H15 H 0.432881 1.125213 0.811568 0.027 Uiso 1 1 calc R U . . .
C16 C 0.3894(2) 0.73054(17) 0.39107(12) 0.0198(3) Uani 1 1 d . . . . .
C17 C 0.2120(2) 0.71807(18) 0.40330(13) 0.0222(4) Uani 1 1 d . . . . .
C18 C 0.1498(2) 0.58484(19) 0.38272(14) 0.0263(4) Uani 1 1 d . . . . .
H18 H 0.029878 0.575811 0.392337 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2579(2) 0.46453(19) 0.34852(14) 0.0271(4) Uani 1 1 d . . . . .
C20 C 0.4321(2) 0.47978(18) 0.33665(14) 0.0262(4) Uani 1 1 d . . . . .
H20 H 0.507453 0.398485 0.312868 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5007(2) 0.60962(17) 0.35824(13) 0.0220(4) Uani 1 1 d . . . . .
C22 C 0.0916(2) 0.8483(2) 0.43600(14) 0.0290(4) Uani 1 1 d . . . . .
H22A H 0.127773 0.933604 0.388768 0.043 Uiso 1 1 calc R U . . .
H22B H 0.093207 0.871851 0.508881 0.043 Uiso 1 1 calc R U . . .
H22C H -0.024423 0.824326 0.431636 0.043 Uiso 1 1 calc R U . . .
C23 C 0.1907(3) 0.3214(2) 0.32377(19) 0.0422(5) Uani 1 1 d . . . . .
H23A H 0.189408 0.321390 0.248278 0.063 Uiso 1 1 calc R U . . .
H23B H 0.074425 0.310384 0.365541 0.063 Uiso 1 1 calc R U . . .
H23C H 0.264685 0.239110 0.341383 0.063 Uiso 1 1 calc R U . . .
C24 C 0.6902(2) 0.61389(19) 0.35132(15) 0.0289(4) Uani 1 1 d . . . . .
H24A H 0.750595 0.549194 0.295682 0.043 Uiso 1 1 calc R U . . .
H24B H 0.716430 0.580131 0.419259 0.043 Uiso 1 1 calc R U . . .
H24C H 0.726953 0.715111 0.334521 0.043 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.4180(13) 1.4223(10) 0.9327(6) 0.0641(16) Uani 0.359(4) 1 d D U P A
-1
Cl2_1 Cl 0.5857(15) 1.6055(9) 1.0493(7) 0.076(3) Uani 0.359(4) 1 d D U P A -1
C1_1 C 0.4373(10) 1.4702(8) 1.0590(5) 0.0472(19) Uani 0.359(4) 1 d D U P A -1
H1A_1 H 0.325021 1.506944 1.099380 0.057 Uiso 0.359(4) 1 calc R U P A -1
H1B_1 H 0.473821 1.381935 1.097563 0.057 Uiso 0.359(4) 1 calc R U P A -1
Cl1_2 Cl 0.4688(11) 1.3449(10) 1.0349(18) 0.179(9) Uani 0.141(4) 1 d D U P A -2
Cl2_2 Cl 0.6371(16) 1.5970(17) 1.0214(17) 0.118(7) Uani 0.141(4) 1 d D U P A -2
C1_2 C 0.4266(19) 1.5347(14) 1.052(3) 0.093(10) Uani 0.141(4) 1 d D U P A -2
H1A_2 H 0.368661 1.555727 1.125905 0.111 Uiso 0.141(4) 1 calc R U P A -2
H1B_2 H 0.357308 1.578243 1.002959 0.111 Uiso 0.141(4) 1 calc R U P A -2


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 C7 1.215(2) . ?
C1 C6 1.383(2) . ?
C1 C2 1.401(2) . ?
C1 C7 1.492(2) . ?
C2 C3 1.382(2) . ?
C2 C9 1.484(2) . ?
C3 C4 1.396(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.390(3) . ?
C7 C8 1.491(2) . ?
C8 C10 1.390(2) . ?
C8 C9 1.400(2) . ?
C9 C15 1.392(2) . ?
C10 C11 1.385(2) . ?
C11 C12 1.423(2) . ?
C11 C14 1.460(2) . ?
C12 C15 1.390(2) . ?
C12 C13 1.488(2) 2_676 ?
C13 C14 1.357(2) . ?
C13 C16 1.479(2) . ?
C14 C14 1.458(3) 2_676 ?
C16 C21 1.403(2) . ?
C16 C17 1.406(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.507(2) . ?
C18 C19 1.389(2) . ?
C19 C20 1.385(2) . ?
C19 C23 1.505(2) . ?
C20 C21 1.390(2) . ?
C21 C24 1.505(2) . ?
Cl1_1 C1_1 1.752(7) . ?
Cl2_1 C1_1 1.734(7) . ?
Cl1_2 C1_2 1.755(9) . ?
Cl2_2 C1_2 1.764(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 121.82(16) . . ?
C6 C1 C7 129.50(16) . . ?
C2 C1 C7 108.68(14) . . ?
C3 C2 C1 120.21(16) . . ?
C3 C2 C9 131.20(16) . . ?
C1 C2 C9 108.59(15) . . ?
C2 C3 C4 118.09(17) . . ?
C5 C4 C3 121.29(17) . . ?
C4 C5 C6 120.98(17) . . ?
C1 C6 C5 117.61(17) . . ?
O1 C7 C8 126.80(16) . . ?
O1 C7 C1 127.78(16) . . ?
C8 C7 C1 105.43(14) . . ?
C10 C8 C9 122.37(15) . . ?
C10 C8 C7 128.76(15) . . ?
C9 C8 C7 108.85(14) . . ?
C15 C9 C8 121.11(15) . . ?
C15 C9 C2 130.45(15) . . ?
C8 C9 C2 108.44(14) . . ?
C11 C10 C8 116.98(15) . . ?
C10 C11 C12 120.85(15) . . ?
C10 C11 C14 132.97(15) . . ?
C12 C11 C14 106.17(14) . . ?
C15 C12 C11 121.66(15) . . ?
C15 C12 C13 129.15(15) . 2_676 ?
C11 C12 C13 109.16(14) . 2_676 ?
C14 C13 C16 129.07(14) . . ?
C14 C13 C12 106.70(13) . 2_676 ?
C16 C13 C12 124.20(14) . 2_676 ?
C13 C14 C14 110.85(17) . 2_676 ?
C13 C14 C11 142.09(15) . . ?
C14 C14 C11 107.05(17) 2_676 . ?
C12 C15 C9 116.95(15) . . ?
C21 C16 C17 120.00(14) . . ?
C21 C16 C13 119.24(14) . . ?
C17 C16 C13 120.76(14) . . ?
C18 C17 C16 119.05(15) . . ?
C18 C17 C22 120.52(15) . . ?
C16 C17 C22 120.42(15) . . ?
C19 C18 C17 121.90(16) . . ?
C20 C19 C18 117.94(15) . . ?
C20 C19 C23 120.15(16) . . ?
C18 C19 C23 121.91(16) . . ?
C19 C20 C21 122.44(16) . . ?
C20 C21 C16 118.65(15) . . ?
C20 C21 C24 119.25(15) . . ?
C16 C21 C24 122.02(14) . . ?
Cl2_1 C1_1 Cl1_1 110.2(5) . . ?
Cl1_2 C1_2 Cl2_2 99.9(9) . . ?

####################################################################### 
# 
# 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_mo_D8V6027_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2388363'
loop_
_audit_author_name
_audit_author_address
'Viktor Bliksted Roug Pedersen'
;University of Copenhagen
Denmark
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2024-11-13 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif V143 by Daniel Kratzert, Freiburg 2024, 
https://dkratzert.de/finalcif.html
;
_diffrn_source_power             0.05
_shelx_SHELXL_version_number     2019/2
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C78 H86 S8'
_chemical_formula_moiety         'C78 H86 S8'
_chemical_formula_weight         1279.94
_chemical_melting_point          ?
_vrf_RINTA01_mo_D8V6027_0m_a     
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: The quality of the crystal was not good, leading to poor diffraction.
;
_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                   22.963(2)
_cell_length_b                   16.7610(13)
_cell_length_c                   26.077(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.82
_cell_angle_gamma                90
_cell_volume                     9965.9(16)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6411
_cell_measurement_theta_min      2.2255
_cell_measurement_theta_max      22.143
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_recrystallization_method 
'Slow diffusion of heptane into a solution of the compound in carbon disulfide.'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             4092
_exptl_crystal_size_max          0.161
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6951
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction: 
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.951
_shelx_estimated_absorpt_T_max   0.978
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_measurement_ambient_temperature_device_make 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.0
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            379747
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_av_R_equivalents  0.2217
_diffrn_reflns_theta_min         1.447
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             24742
_reflns_number_gt                15979
_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       APEX4
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
'One hexyl chain was modeled as two parts due to disorder.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0718P)²+4.2325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         24742
_refine_ls_number_parameters     1216
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1009
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1291
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.00069(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1_1 S 0.55095(3) 0.73137(4) 0.50146(3) 0.02390(15) Uani 1 1 d . . . . .
C1_1 C 0.42123(11) 0.52178(14) 0.46124(10) 0.0197(5) Uani 1 1 d . . . . .
S2_1 S 0.48607(3) 0.73895(4) 0.59063(3) 0.02207(14) Uani 1 1 d . . . . .
C2_1 C 0.41529(12) 0.46989(15) 0.41954(11) 0.0236(6) Uani 1 1 d . . . . .
H2_1 H 0.386400 0.429066 0.417201 0.028 Uiso 1 1 calc R U . . .
S3_1 S 0.16154(3) 0.24965(4) 0.72339(3) 0.02610(15) Uani 1 1 d . . . . .
C3_1 C 0.45189(12) 0.47815(16) 0.38135(11) 0.0252(6) Uani 1 1 d . . . . .
H3_1 H 0.448838 0.442035 0.353079 0.030 Uiso 1 1 calc R U . . .
S4_1 S 0.11381(3) 0.24340(4) 0.82169(3) 0.02779(16) Uani 1 1 d . . . . .
C4_1 C 0.49316(12) 0.53931(15) 0.38430(11) 0.0230(5) Uani 1 1 d . . . . .
H4_1 H 0.517936 0.544511 0.357790 0.028 Uiso 1 1 calc R U . . .
S5_1 S 0.62899(3) 0.87080(4) 0.53605(3) 0.02953(16) Uani 1 1 d . . . . .
C5_1 C 0.49885(11) 0.59280(15) 0.42517(10) 0.0224(5) Uani 1 1 d . . . . .
H5_1 H 0.526932 0.634586 0.426440 0.027 Uiso 1 1 calc R U . . .
S6_1 S 0.55232(3) 0.87533(4) 0.64088(3) 0.02550(15) Uani 1 1 d . . . . .
C6_1 C 0.46296(11) 0.58463(14) 0.46431(10) 0.0190(5) Uani 1 1 d . . . . .
S7_1 S 0.07573(3) 0.13011(4) 0.67166(3) 0.03231(17) Uani 1 1 d . . . . .
C7_1 C 0.45920(11) 0.62879(15) 0.51268(10) 0.0201(5) Uani 1 1 d . . . . .
S8_1 S 0.02522(3) 0.11636(4) 0.78642(4) 0.03537(19) Uani 1 1 d . . . . .
C8_1 C 0.41378(11) 0.58878(14) 0.53854(10) 0.0189(5) Uani 1 1 d . . . . .
C9_1 C 0.39159(11) 0.52331(14) 0.50768(10) 0.0192(5) Uani 1 1 d . . . . .
C10_1 C 0.39496(11) 0.60148(14) 0.58712(10) 0.0201(5) Uani 1 1 d . . . . .
H10_1 H 0.408469 0.645945 0.607789 0.024 Uiso 1 1 calc R U . . .
C11_1 C 0.35617(11) 0.54723(14) 0.60391(10) 0.0192(5) Uani 1 1 d . . . . .
C12_1 C 0.33507(11) 0.47978(14) 0.57360(10) 0.0201(5) Uani 1 1 d . . . . .
C13_1 C 0.35217(11) 0.46854(15) 0.52513(11) 0.0213(5) Uani 1 1 d . . . . .
H13_1 H 0.337638 0.424880 0.504158 0.026 Uiso 1 1 calc R U . . .
C14_1 C 0.33374(11) 0.53884(14) 0.65364(10) 0.0200(5) Uani 1 1 d . . . . .
C15_1 C 0.29875(11) 0.46635(14) 0.65124(11) 0.0209(5) Uani 1 1 d . . . . .
C16_1 C 0.29928(11) 0.42982(15) 0.60499(10) 0.0205(5) Uani 1 1 d . . . . .
C17_1 C 0.33965(11) 0.56939(14) 0.70203(10) 0.0182(5) Uani 1 1 d . . . . .
C18_1 C 0.30560(11) 0.51743(14) 0.73379(10) 0.0196(5) Uani 1 1 d . . . . .
C19_1 C 0.28061(11) 0.45348(15) 0.70233(10) 0.0208(5) Uani 1 1 d . . . . .
C20_1 C 0.29545(11) 0.52299(14) 0.78496(10) 0.0192(5) Uani 1 1 d . . . . .
H20_1 H 0.312281 0.564815 0.806417 0.023 Uiso 1 1 calc R U . . .
C21_1 C 0.25983(11) 0.46546(15) 0.80414(10) 0.0206(5) Uani 1 1 d . . . . .
C22_1 C 0.23501(11) 0.40180(15) 0.77258(11) 0.0210(5) Uani 1 1 d . . . . .
C23_1 C 0.24655(11) 0.39537(15) 0.72131(11) 0.0216(5) Uani 1 1 d . . . . .
H23_1 H 0.231363 0.352214 0.700193 0.026 Uiso 1 1 calc R U . . .
C24_1 C 0.23888(11) 0.45918(15) 0.85434(11) 0.0211(5) Uani 1 1 d . . . . .
C25_1 C 0.20034(11) 0.39305(15) 0.85369(11) 0.0213(5) Uani 1 1 d . . . . .
C26_1 C 0.19679(11) 0.35490(15) 0.80271(11) 0.0208(5) Uani 1 1 d . . . . .
C27_1 C 0.17251(12) 0.37776(17) 0.89746(11) 0.0252(6) Uani 1 1 d . . . . .
H27_1 H 0.146448 0.333822 0.897917 0.030 Uiso 1 1 calc R U . . .
C28_1 C 0.18314(12) 0.42713(17) 0.94033(11) 0.0275(6) Uani 1 1 d . . . . .
H28_1 H 0.163529 0.417055 0.969761 0.033 Uiso 1 1 calc R U . . .
C29_1 C 0.22196(12) 0.49112(17) 0.94106(11) 0.0279(6) Uani 1 1 d . . . . .
H29_1 H 0.229160 0.523598 0.971000 0.033 Uiso 1 1 calc R U . . .
C30_1 C 0.25018(12) 0.50736(16) 0.89780(11) 0.0245(6) Uani 1 1 d . . . . .
H30_1 H 0.276803 0.550776 0.897985 0.029 Uiso 1 1 calc R U . . .
C31_1 C 0.49352(11) 0.69121(14) 0.53198(10) 0.0208(5) Uani 1 1 d . . . . .
C32_1 C 0.57214(12) 0.80578(15) 0.54721(11) 0.0235(6) Uani 1 1 d . . . . .
C33_1 C 0.54195(11) 0.80893(15) 0.58820(11) 0.0223(5) Uani 1 1 d . . . . .
C34_1 C 0.27451(12) 0.34893(15) 0.59347(10) 0.0209(5) Uani 1 1 d . . . . .
C35_1 C 0.21829(12) 0.33902(15) 0.56774(11) 0.0238(6) Uani 1 1 d . . . . .
C36_1 C 0.19457(13) 0.26196(16) 0.56335(11) 0.0262(6) Uani 1 1 d . . . . .
H36_1 H 0.156476 0.254710 0.545361 0.031 Uiso 1 1 calc R U . . .
C37_1 C 0.22484(13) 0.19624(16) 0.58434(11) 0.0275(6) Uani 1 1 d . . . . .
C38_1 C 0.28142(13) 0.20746(16) 0.60901(11) 0.0261(6) Uani 1 1 d . . . . .
H38_1 H 0.303016 0.162547 0.622987 0.031 Uiso 1 1 calc R U . . .
C39_1 C 0.30720(12) 0.28263(15) 0.61373(10) 0.0225(5) Uani 1 1 d . . . . .
C40_1 C 0.37685(11) 0.63845(14) 0.72082(10) 0.0190(5) Uani 1 1 d . . . . .
C41_1 C 0.35702(12) 0.71650(15) 0.71034(11) 0.0219(5) Uani 1 1 d . . . . .
C42_1 C 0.39430(12) 0.77947(15) 0.72634(11) 0.0232(6) Uani 1 1 d . . . . .
H42_1 H 0.381355 0.832578 0.719193 0.028 Uiso 1 1 calc R U . . .
C43_1 C 0.45006(12) 0.76700(15) 0.75254(11) 0.0225(5) Uani 1 1 d . . . . .
C44_1 C 0.46839(11) 0.68894(15) 0.76240(11) 0.0221(5) Uani 1 1 d . . . . .
H44_1 H 0.506264 0.679539 0.780300 0.027 Uiso 1 1 calc R U . . .
C45_1 C 0.43267(11) 0.62400(14) 0.74672(10) 0.0199(5) Uani 1 1 d . . . . .
C46_1 C 0.16232(11) 0.29184(15) 0.78519(11) 0.0239(6) Uani 1 1 d . . . . .
C47_1 C 0.10120(12) 0.18611(15) 0.72634(12) 0.0268(6) Uani 1 1 d . . . . .
C48_1 C 0.08026(12) 0.18187(16) 0.77209(12) 0.0293(6) Uani 1 1 d . . . . .
C49_1 C 0.68626(13) 0.79942(18) 0.52602(12) 0.0319(7) Uani 1 1 d . . . . .
H49A_1 H 0.673131 0.766699 0.495206 0.038 Uiso 1 1 calc R U . . .
H49B_1 H 0.721852 0.828871 0.519031 0.038 Uiso 1 1 calc R U . . .
C50_1 C 0.70180(12) 0.74461(17) 0.57191(12) 0.0293(6) Uani 1 1 d . . . . .
H50A_1 H 0.666510 0.713758 0.578010 0.035 Uiso 1 1 calc R U . . .
H50B_1 H 0.713309 0.777548 0.602977 0.035 Uiso 1 1 calc R U . . .
C51_1 C 0.75134(12) 0.68660(17) 0.56495(12) 0.0304(6) Uani 1 1 d . . . . .
H51A_1 H 0.741091 0.655737 0.532773 0.037 Uiso 1 1 calc R U . . .
H51B_1 H 0.787536 0.717127 0.561336 0.037 Uiso 1 1 calc R U . . .
C52_1 C 0.76293(13) 0.62938(17) 0.61001(12) 0.0315(7) Uani 1 1 d . . . . .
H52A_1 H 0.727264 0.596912 0.612062 0.038 Uiso 1 1 calc R U . . .
H52B_1 H 0.770134 0.660770 0.642304 0.038 Uiso 1 1 calc R U . . .
C53_1 C 0.81466(14) 0.57340(17) 0.60693(13) 0.0346(7) Uani 1 1 d . . . . .
H53A_1 H 0.850109 0.605291 0.602868 0.042 Uiso 1 1 calc R U . . .
H53B_1 H 0.806501 0.538862 0.576121 0.042 Uiso 1 1 calc R U . . .
C54_1 C 0.82646(15) 0.5212(2) 0.65499(15) 0.0447(9) Uani 1 1 d . . . . .
H54A_1 H 0.791848 0.488414 0.658593 0.067 Uiso 1 1 calc R U . . .
H54B_1 H 0.834954 0.555186 0.685543 0.067 Uiso 1 1 calc R U . . .
H54C_1 H 0.860158 0.486499 0.651689 0.067 Uiso 1 1 calc R U . . .
C55_1 C 0.61870(12) 0.83462(15) 0.67680(11) 0.0263(6) Uani 1 1 d . . . . .
H55A_1 H 0.651765 0.842590 0.656183 0.032 Uiso 1 1 calc R U . . .
H55B_1 H 0.627533 0.865260 0.709246 0.032 Uiso 1 1 calc R U . . .
C56_1 C 0.61531(12) 0.74667(15) 0.69013(11) 0.0236(6) Uani 1 1 d . . . . .
H56A_1 H 0.607101 0.715423 0.657863 0.028 Uiso 1 1 calc R U . . .
H56B_1 H 0.582435 0.738121 0.710874 0.028 Uiso 1 1 calc R U . . .
C57_1 C 0.67201(12) 0.71650(16) 0.72038(12) 0.0269(6) Uani 1 1 d . . . . .
H57A_1 H 0.676400 0.741142 0.755124 0.032 Uiso 1 1 calc R U . . .
H57B_1 H 0.705555 0.734088 0.702600 0.032 Uiso 1 1 calc R U . . .
C58_1 C 0.67447(12) 0.62580(16) 0.72638(12) 0.0282(6) Uani 1 1 d . . . . .
H58A_1 H 0.669568 0.601265 0.691600 0.034 Uiso 1 1 calc R U . . .
H58B_1 H 0.713767 0.610713 0.743386 0.034 Uiso 1 1 calc R U . . .
C59_1 C 0.62832(13) 0.59155(15) 0.75745(12) 0.0280(6) Uani 1 1 d . . . . .
H59A_1 H 0.588927 0.607164 0.740920 0.034 Uiso 1 1 calc R U . . .
H59B_1 H 0.633692 0.614777 0.792598 0.034 Uiso 1 1 calc R U . . .
C60_1 C 0.63140(13) 0.50100(16) 0.76159(13) 0.0340(7) Uani 1 1 d . . . . .
H60A_1 H 0.623311 0.477501 0.727068 0.051 Uiso 1 1 calc R U . . .
H60B_1 H 0.602199 0.482145 0.783312 0.051 Uiso 1 1 calc R U . . .
H60C_1 H 0.670656 0.485077 0.777058 0.051 Uiso 1 1 calc R U . . .
C61_1 C 0.18236(13) 0.40932(17) 0.54690(13) 0.0343(7) Uani 1 1 d . . . . .
H61A_1 H 0.207592 0.447413 0.531479 0.051 Uiso 1 1 calc R U . . .
H61B_1 H 0.164871 0.435279 0.575077 0.051 Uiso 1 1 calc R U . . .
H61C_1 H 0.151190 0.391124 0.520565 0.051 Uiso 1 1 calc R U . . .
C62_1 C 0.19748(15) 0.11411(16) 0.58177(13) 0.0349(7) Uani 1 1 d . . . . .
H62A_1 H 0.157466 0.117264 0.564007 0.052 Uiso 1 1 calc R U . . .
H62B_1 H 0.196373 0.093688 0.616851 0.052 Uiso 1 1 calc R U . . .
H62C_1 H 0.220850 0.078124 0.562771 0.052 Uiso 1 1 calc R U . . .
C63_1 C 0.36762(12) 0.29308(17) 0.64144(12) 0.0305(6) Uani 1 1 d . . . . .
H63A_1 H 0.384701 0.240651 0.650527 0.046 Uiso 1 1 calc R U . . .
H63B_1 H 0.365568 0.324283 0.672956 0.046 Uiso 1 1 calc R U . . .
H63C_1 H 0.392144 0.321168 0.618969 0.046 Uiso 1 1 calc R U . . .
C64_1 C 0.29679(12) 0.73194(16) 0.68303(12) 0.0297(6) Uani 1 1 d . . . . .
H64A_1 H 0.290459 0.789593 0.679424 0.045 Uiso 1 1 calc R U . . .
H64B_1 H 0.267399 0.709057 0.703093 0.045 Uiso 1 1 calc R U . . .
H64C_1 H 0.293197 0.707259 0.648728 0.045 Uiso 1 1 calc R U . . .
C65_1 C 0.48906(12) 0.83640(16) 0.76949(12) 0.0289(6) Uani 1 1 d . . . . .
H65A_1 H 0.510561 0.853013 0.740995 0.043 Uiso 1 1 calc R U . . .
H65B_1 H 0.516974 0.820554 0.799105 0.043 Uiso 1 1 calc R U . . .
H65C_1 H 0.465095 0.880912 0.779419 0.043 Uiso 1 1 calc R U . . .
C66_1 C 0.45497(12) 0.54020(15) 0.75637(12) 0.0267(6) Uani 1 1 d . . . . .
H66A_1 H 0.456184 0.512884 0.723284 0.040 Uiso 1 1 calc R U . . .
H66B_1 H 0.428740 0.511299 0.776889 0.040 Uiso 1 1 calc R U . . .
H66C_1 H 0.494507 0.541876 0.775207 0.040 Uiso 1 1 calc R U . . .
C67_1 C 0.05793(13) 0.20903(17) 0.62451(12) 0.0314(6) Uani 1 1 d . . . . .
H67A_1 H 0.094176 0.239095 0.620328 0.038 Uiso 1 1 calc R U . . .
H67B_1 H 0.043956 0.184392 0.590785 0.038 Uiso 1 1 calc R U . . .
C68_1 C 0.01167(13) 0.26733(17) 0.63856(12) 0.0311(6) Uani 1 1 d . . . . .
H68A_1 H 0.022511 0.286715 0.674282 0.037 Uiso 1 1 calc R U . A 1
H68B_1 H -0.026573 0.239661 0.637235 0.037 Uiso 1 1 calc R U . A 1
C73_1 C -0.02528(13) 0.18560(18) 0.81164(13) 0.0339(7) Uani 1 1 d . . . . .
H73A_1 H -0.058475 0.155040 0.822769 0.041 Uiso 1 1 calc R U . . .
H73B_1 H -0.004836 0.212380 0.842507 0.041 Uiso 1 1 calc R U . . .
C74_1 C -0.04945(13) 0.24899(17) 0.77299(12) 0.0302(6) Uani 1 1 d . . . . .
H74A_1 H -0.016522 0.280445 0.762172 0.036 Uiso 1 1 calc R U . . .
H74B_1 H -0.069836 0.222613 0.741946 0.036 Uiso 1 1 calc R U . . .
C75_1 C -0.09177(13) 0.30464(18) 0.79554(12) 0.0334(7) Uani 1 1 d . . . . .
H75A_1 H -0.074357 0.321602 0.830387 0.040 Uiso 1 1 calc R U . . .
H75B_1 H -0.128409 0.275285 0.799384 0.040 Uiso 1 1 calc R U . . .
C76_1 C -0.10661(14) 0.37853(18) 0.76241(13) 0.0370(7) Uani 1 1 d . . . . .
H76A_1 H -0.131468 0.362416 0.730465 0.044 Uiso 1 1 calc R U . . .
H76B_1 H -0.069852 0.401185 0.752244 0.044 Uiso 1 1 calc R U . . .
C77_1 C -0.13846(16) 0.4431(2) 0.78951(15) 0.0470(9) Uani 1 1 d . . . . .
H77A_1 H -0.113917 0.458335 0.821818 0.056 Uiso 1 1 calc R U . . .
H77B_1 H -0.142958 0.490836 0.767058 0.056 Uiso 1 1 calc R U . . .
C78_1 C -0.19826(16) 0.4182(2) 0.80247(16) 0.0556(11) Uani 1 1 d . . . . .
H78A_1 H -0.223264 0.404194 0.770651 0.083 Uiso 1 1 calc R U . . .
H78B_1 H -0.216081 0.462420 0.819631 0.083 Uiso 1 1 calc R U . . .
H78C_1 H -0.194208 0.371871 0.825544 0.083 Uiso 1 1 calc R U . . .
C69A_1 C 0.0057(6) 0.3409(9) 0.6001(6) 0.028(2) Uani 0.594(11) 1 d . . P B 1
H69A_1 H 0.045041 0.363724 0.597475 0.033 Uiso 0.594(11) 1 calc R U P B 1
H69B_1 H -0.010784 0.322597 0.565294 0.033 Uiso 0.594(11) 1 calc R U P B 1
C70A_1 C -0.0346(3) 0.4063(5) 0.6190(3) 0.0319(15) Uani 0.594(11) 1 d . . P B 1
H70A_1 H -0.075182 0.385568 0.616731 0.038 Uiso 0.594(11) 1 calc R U P B 1
H70B_1 H -0.021460 0.418205 0.655783 0.038 Uiso 0.594(11) 1 calc R U P B 1
C71A_1 C -0.0343(3) 0.4835(4) 0.5877(3) 0.0354(17) Uani 0.594(11) 1 d . . P B 1
H71A_1 H -0.053583 0.526055 0.605860 0.042 Uiso 0.594(11) 1 calc R U P B 1
H71B_1 H 0.006792 0.499867 0.585924 0.042 Uiso 0.594(11) 1 calc R U P B 1
C72A_1 C -0.0651(3) 0.4760(4) 0.5334(3) 0.048(2) Uani 0.594(11) 1 d . . P B 1
H72A_1 H -0.062975 0.527039 0.515342 0.072 Uiso 0.594(11) 1 calc R U P B 1
H72B_1 H -0.106303 0.461766 0.534704 0.072 Uiso 0.594(11) 1 calc R U P B 1
H72C_1 H -0.046052 0.434441 0.514880 0.072 Uiso 0.594(11) 1 calc R U P B 1
C69B_1 C -0.0059(9) 0.3229(12) 0.5970(10) 0.026(3) Uani 0.406(11) 1 d . . P B 2
H69C_1 H -0.020415 0.291841 0.565813 0.032 Uiso 0.406(11) 1 calc R U P B 2
H69D_1 H 0.029336 0.352475 0.589251 0.032 Uiso 0.406(11) 1 calc R U P B 2
C70B_1 C -0.0520(5) 0.3823(6) 0.6068(5) 0.033(2) Uani 0.406(11) 1 d . . P B 2
H70C_1 H -0.038474 0.411891 0.638865 0.040 Uiso 0.406(11) 1 calc R U P B 2
H70D_1 H -0.088097 0.353082 0.612679 0.040 Uiso 0.406(11) 1 calc R U P B 2
C71B_1 C -0.0673(4) 0.4422(5) 0.5635(4) 0.039(3) Uani 0.406(11) 1 d . . P B 2
H71C_1 H -0.106899 0.463854 0.566134 0.047 Uiso 0.406(11) 1 calc R U P B 2
H71D_1 H -0.068567 0.414134 0.529960 0.047 Uiso 0.406(11) 1 calc R U P B 2
C72B_1 C -0.0237(5) 0.5119(6) 0.5642(5) 0.052(3) Uani 0.406(11) 1 d . . P B 2
H72D_1 H -0.037693 0.550392 0.537299 0.079 Uiso 0.406(11) 1 calc R U P B 2
H72E_1 H 0.014842 0.491552 0.557818 0.079 Uiso 0.406(11) 1 calc R U P B 2
H72F_1 H -0.020308 0.538080 0.598043 0.079 Uiso 0.406(11) 1 calc R U P B 2
S1_2 S 0.20618(3) 0.71519(4) 0.80949(3) 0.02387(15) Uani 1 1 d . . . . .
C1_2 C 0.11909(11) 0.56420(15) 0.79214(10) 0.0214(5) Uani 1 1 d . . . . .
S2_2 S 0.16548(3) 0.72728(4) 0.91085(3) 0.02716(16) Uani 1 1 d . . . . .
C2_2 C 0.08087(11) 0.49938(15) 0.79727(10) 0.0212(5) Uani 1 1 d . . . . .
S3_2 S 0.28945(3) 0.85049(4) 0.82383(3) 0.02542(15) Uani 1 1 d . . . . .
C3_2 C 0.06739(12) 0.44553(16) 0.75713(11) 0.0254(6) Uani 1 1 d . . . . .
H3_2 H 0.041400 0.402372 0.760847 0.030 Uiso 1 1 calc R U . . .
S4_2 S 0.24019(3) 0.87214(4) 0.94167(3) 0.02577(15) Uani 1 1 d . . . . .
C4_2 C 0.09220(13) 0.45530(16) 0.71156(11) 0.0280(6) Uani 1 1 d . . . . .
H4_2 H 0.083065 0.418971 0.683804 0.034 Uiso 1 1 calc R U . . .
C5_2 C 0.13048(13) 0.51836(16) 0.70656(12) 0.0280(6) Uani 1 1 d . . . . .
H5_2 H 0.147502 0.524339 0.675311 0.034 Uiso 1 1 calc R U . . .
C6_2 C 0.14435(12) 0.57281(16) 0.74632(11) 0.0259(6) Uani 1 1 d . . . . .
H6_2 H 0.170726 0.615428 0.742371 0.031 Uiso 1 1 calc R U . . .
C7_2 C 0.12439(11) 0.61069(15) 0.84035(10) 0.0204(5) Uani 1 1 d . . . . .
C8_2 C 0.08662(11) 0.57063(15) 0.87411(10) 0.0200(5) Uani 1 1 d . . . . .
C9_2 C 0.06155(11) 0.50270(15) 0.84822(10) 0.0214(5) Uani 1 1 d . . . . .
C10_2 C 0.15970(11) 0.67521(15) 0.85180(11) 0.0218(5) Uani 1 1 d . . . . .
C11_2 C 0.23651(11) 0.79153(15) 0.84967(11) 0.0235(6) Uani 1 1 d . . . . .
C12_2 C 0.21781(11) 0.79798(15) 0.89636(11) 0.0234(6) Uani 1 1 d . . . . .
C13_2 C 0.07412(11) 0.58800(15) 0.92458(10) 0.0220(5) Uani 1 1 d . . . . .
H13_2 H 0.089861 0.634165 0.942269 0.026 Uiso 1 1 calc R U . . .
C14_2 C 0.03842(11) 0.53614(15) 0.94757(11) 0.0214(5) Uani 1 1 d . . . . .
C15_2 C 0.01468(11) 0.46604(15) 0.92182(11) 0.0215(5) Uani 1 1 d . . . . .
C16_2 C 0.02012(11) 0.57798(15) 1.04304(11) 0.0210(5) Uani 1 1 d . . . . .
C17_2 C 0.01779(11) 0.53589(15) 0.99836(11) 0.0227(5) Uani 1 1 d . . . . .
C18_2 C 0.02570(11) 0.44952(15) 0.87186(11) 0.0215(5) Uani 1 1 d . . . . .
H18_2 H 0.009519 0.403645 0.854123 0.026 Uiso 1 1 calc R U . . .
C19_2 C 0.35599(12) 0.81694(15) 0.86249(11) 0.0250(6) Uani 1 1 d . . . . .
H19A_2 H 0.390061 0.843264 0.849698 0.030 Uiso 1 1 calc R U . . .
H19B_2 H 0.354790 0.834227 0.898653 0.030 Uiso 1 1 calc R U . . .
C20_2 C 0.36518(11) 0.72674(15) 0.86177(11) 0.0224(5) Uani 1 1 d . . . . .
H20A_2 H 0.331767 0.699967 0.875343 0.027 Uiso 1 1 calc R U . . .
H20B_2 H 0.366135 0.708861 0.825692 0.027 Uiso 1 1 calc R U . . .
C21_2 C 0.42184(12) 0.70241(15) 0.89397(11) 0.0247(6) Uani 1 1 d . . . . .
H21A_2 H 0.422088 0.723877 0.929358 0.030 Uiso 1 1 calc R U . . .
H21B_2 H 0.455387 0.726175 0.878833 0.030 Uiso 1 1 calc R U . . .
C22_2 C 0.42955(12) 0.61196(16) 0.89682(12) 0.0275(6) Uani 1 1 d . . . . .
H22A_2 H 0.427594 0.590459 0.861296 0.033 Uiso 1 1 calc R U . . .
H22B_2 H 0.396648 0.588589 0.913075 0.033 Uiso 1 1 calc R U . . .
C23_2 C 0.48744(13) 0.58591(17) 0.92740(12) 0.0300(6) Uani 1 1 d . . . . .
H23A_2 H 0.490760 0.610549 0.962126 0.036 Uiso 1 1 calc R U . . .
H23B_2 H 0.487029 0.527283 0.931935 0.036 Uiso 1 1 calc R U . . .
C24_2 C 0.54096(13) 0.60907(18) 0.90114(13) 0.0349(7) Uani 1 1 d . . . . .
H24A_2 H 0.540074 0.580449 0.868286 0.052 Uiso 1 1 calc R U . . .
H24B_2 H 0.576756 0.594951 0.923603 0.052 Uiso 1 1 calc R U . . .
H24C_2 H 0.540426 0.666678 0.894673 0.052 Uiso 1 1 calc R U . . .
C25_2 C 0.26202(12) 0.81132(16) 0.99856(11) 0.0260(6) Uani 1 1 d . . . . .
H25A_2 H 0.276279 0.846993 1.027620 0.031 Uiso 1 1 calc R U . . .
H25B_2 H 0.227029 0.782992 1.008079 0.031 Uiso 1 1 calc R U . . .
C26_2 C 0.30933(12) 0.75034(16) 0.99178(11) 0.0248(6) Uani 1 1 d . . . . .
H26A_2 H 0.345664 0.778436 0.985298 0.030 Uiso 1 1 calc R U . . .
H26B_2 H 0.296590 0.716791 0.961252 0.030 Uiso 1 1 calc R U . . .
C27_2 C 0.32231(13) 0.69706(16) 1.03911(11) 0.0279(6) Uani 1 1 d . . . . .
H27A_2 H 0.285396 0.671840 1.046932 0.033 Uiso 1 1 calc R U . . .
H27B_2 H 0.337455 0.730320 1.069130 0.033 Uiso 1 1 calc R U . . .
C28_2 C 0.36702(12) 0.63195(17) 1.03146(12) 0.0298(6) Uani 1 1 d . . . . .
H28A_2 H 0.350812 0.596987 1.002650 0.036 Uiso 1 1 calc R U . . .
H28B_2 H 0.403016 0.657183 1.021521 0.036 Uiso 1 1 calc R U . . .
C29_2 C 0.38323(13) 0.58103(18) 1.07933(13) 0.0358(7) Uani 1 1 d . . . . .
H29A_2 H 0.394912 0.616452 1.109164 0.043 Uiso 1 1 calc R U . . .
H29B_2 H 0.417467 0.547435 1.074026 0.043 Uiso 1 1 calc R U . . .
C30_2 C 0.33330(14) 0.52743(19) 1.09191(14) 0.0406(8) Uani 1 1 d . . . . .
H30A_2 H 0.319989 0.494283 1.061828 0.061 Uiso 1 1 calc R U . . .
H30B_2 H 0.300689 0.560432 1.100721 0.061 Uiso 1 1 calc R U . . .
H30C_2 H 0.347079 0.493072 1.121268 0.061 Uiso 1 1 calc R U . . .
C31_2 C 0.05232(11) 0.65420(15) 1.05410(10) 0.0208(5) Uani 1 1 d . . . . .
C32_2 C 0.02237(12) 0.72688(15) 1.05265(11) 0.0232(5) Uani 1 1 d . . . . .
C33_2 C 0.05429(12) 0.79733(15) 1.06130(11) 0.0264(6) Uani 1 1 d . . . . .
H33_2 H 0.033866 0.846701 1.060324 0.032 Uiso 1 1 calc R U . . .
C34_2 C 0.11496(12) 0.79750(16) 1.07127(11) 0.0247(6) Uani 1 1 d . . . . .
C35_2 C 0.14395(12) 0.72464(16) 1.07282(11) 0.0247(6) Uani 1 1 d . . . . .
H35_2 H 0.185433 0.723651 1.080489 0.030 Uiso 1 1 calc R U . . .
C36_2 C 0.11372(12) 0.65277(15) 1.06341(11) 0.0223(5) Uani 1 1 d . . . . .
C37_2 C -0.04350(12) 0.73054(18) 1.04162(13) 0.0320(7) Uani 1 1 d . . . . .
H37A_2 H -0.056568 0.785842 1.044528 0.048 Uiso 1 1 calc R U . . .
H37B_2 H -0.061086 0.697230 1.066565 0.048 Uiso 1 1 calc R U . . .
H37C_2 H -0.055682 0.710928 1.006580 0.048 Uiso 1 1 calc R U . . .
C38_2 C 0.14839(14) 0.87464(16) 1.07978(13) 0.0341(7) Uani 1 1 d . . . . .
H38A_2 H 0.162701 0.891193 1.047477 0.051 Uiso 1 1 calc R U . . .
H38B_2 H 0.181754 0.866940 1.106439 0.051 Uiso 1 1 calc R U . . .
H38C_2 H 0.122463 0.915955 1.090968 0.051 Uiso 1 1 calc R U . . .
C39_2 C 0.14704(12) 0.57532(16) 1.06307(12) 0.0288(6) Uani 1 1 d . . . . .
H39A_2 H 0.142019 0.552808 1.028143 0.043 Uiso 1 1 calc R U . . .
H39B_2 H 0.131987 0.537652 1.087047 0.043 Uiso 1 1 calc R U . . .
H39C_2 H 0.188777 0.585163 1.073800 0.043 Uiso 1 1 calc R U . . .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1_1 C31_1 1.754(3) . ?
S1_1 C32_1 1.754(3) . ?
C1_1 C2_1 1.386(4) . ?
C1_1 C6_1 1.420(3) . ?
C1_1 C9_1 1.458(4) . ?
S2_1 C33_1 1.745(3) . ?
S2_1 C31_1 1.752(3) . ?
C2_1 C3_1 1.384(4) . ?
S3_1 C47_1 1.757(3) . ?
S3_1 C46_1 1.758(3) . ?
C3_1 C4_1 1.392(4) . ?
S4_1 C46_1 1.749(3) . ?
S4_1 C48_1 1.759(3) . ?
C4_1 C5_1 1.387(4) . ?
S5_1 C32_1 1.751(3) . ?
S5_1 C49_1 1.820(3) . ?
C5_1 C6_1 1.393(4) . ?
S6_1 C33_1 1.762(3) . ?
S6_1 C55_1 1.824(3) . ?
C6_1 C7_1 1.474(4) . ?
S7_1 C47_1 1.749(3) . ?
S7_1 C67_1 1.819(3) . ?
C7_1 C31_1 1.369(3) . ?
C7_1 C8_1 1.469(3) . ?
S8_1 C48_1 1.748(3) . ?
S8_1 C73_1 1.818(3) . ?
C8_1 C10_1 1.402(4) . ?
C8_1 C9_1 1.419(3) . ?
C9_1 C13_1 1.403(3) . ?
C10_1 C11_1 1.380(3) . ?
C11_1 C12_1 1.431(3) . ?
C11_1 C14_1 1.458(4) . ?
C12_1 C13_1 1.380(4) . ?
C12_1 C16_1 1.485(4) . ?
C14_1 C17_1 1.354(4) . ?
C14_1 C15_1 1.454(3) . ?
C15_1 C16_1 1.354(4) . ?
C15_1 C19_1 1.458(4) . ?
C16_1 C34_1 1.487(3) . ?
C17_1 C18_1 1.486(3) . ?
C17_1 C40_1 1.487(3) . ?
C18_1 C20_1 1.385(4) . ?
C18_1 C19_1 1.428(3) . ?
C19_1 C23_1 1.377(3) . ?
C20_1 C21_1 1.395(3) . ?
C21_1 C22_1 1.424(4) . ?
C21_1 C24_1 1.451(4) . ?
C22_1 C23_1 1.397(4) . ?
C22_1 C26_1 1.473(3) . ?
C24_1 C30_1 1.391(4) . ?
C24_1 C25_1 1.417(4) . ?
C25_1 C27_1 1.397(4) . ?
C25_1 C26_1 1.469(4) . ?
C26_1 C46_1 1.366(4) . ?
C27_1 C28_1 1.389(4) . ?
C28_1 C29_1 1.393(4) . ?
C29_1 C30_1 1.393(4) . ?
C32_1 C33_1 1.342(4) . ?
C34_1 C35_1 1.392(4) . ?
C34_1 C39_1 1.408(4) . ?
C35_1 C36_1 1.401(4) . ?
C35_1 C61_1 1.503(4) . ?
C36_1 C37_1 1.381(4) . ?
C37_1 C38_1 1.392(4) . ?
C37_1 C62_1 1.511(4) . ?
C38_1 C39_1 1.391(4) . ?
C39_1 C63_1 1.496(4) . ?
C40_1 C45_1 1.397(4) . ?
C40_1 C41_1 1.402(3) . ?
C41_1 C42_1 1.391(4) . ?
C41_1 C64_1 1.501(4) . ?
C42_1 C43_1 1.393(4) . ?
C43_1 C44_1 1.389(4) . ?
C43_1 C65_1 1.502(3) . ?
C44_1 C45_1 1.395(3) . ?
C45_1 C66_1 1.506(3) . ?
C47_1 C48_1 1.340(4) . ?
C49_1 C50_1 1.517(4) . ?
C50_1 C51_1 1.524(4) . ?
C51_1 C52_1 1.516(4) . ?
C52_1 C53_1 1.523(4) . ?
C53_1 C54_1 1.526(5) . ?
C55_1 C56_1 1.519(3) . ?
C56_1 C57_1 1.526(4) . ?
C57_1 C58_1 1.528(4) . ?
C58_1 C59_1 1.521(4) . ?
C59_1 C60_1 1.523(4) . ?
C67_1 C68_1 1.520(4) . ?
C68_1 C69B_1 1.45(3) . ?
C68_1 C69A_1 1.586(16) . ?
C73_1 C74_1 1.523(4) . ?
C74_1 C75_1 1.515(4) . ?
C75_1 C76_1 1.525(4) . ?
C76_1 C77_1 1.526(5) . ?
C77_1 C78_1 1.511(5) . ?
C69A_1 C70A_1 1.552(19) . ?
C70A_1 C71A_1 1.531(11) . ?
C71A_1 C72A_1 1.510(10) . ?
C69B_1 C70B_1 1.50(3) . ?
C70B_1 C71B_1 1.520(16) . ?
C71B_1 C72B_1 1.537(15) . ?
S1_2 C11_2 1.746(3) . ?
S1_2 C10_2 1.757(3) . ?
C1_2 C6_2 1.396(4) . ?
C1_2 C2_2 1.413(4) . ?
C1_2 C7_2 1.472(4) . ?
S2_2 C12_2 1.760(3) . ?
S2_2 C10_2 1.761(3) . ?
C2_2 C3_2 1.389(4) . ?
C2_2 C9_2 1.451(4) . ?
S3_2 C11_2 1.761(3) . ?
S3_2 C19_2 1.817(3) . ?
C3_2 C4_2 1.387(4) . ?
S4_2 C12_2 1.750(3) . ?
S4_2 C25_2 1.821(3) . ?
C4_2 C5_2 1.391(4) . ?
C5_2 C6_2 1.390(4) . ?
C7_2 C10_2 1.363(4) . ?
C7_2 C8_2 1.470(4) . ?
C8_2 C13_2 1.410(4) . ?
C8_2 C9_2 1.411(4) . ?
C9_2 C18_2 1.405(4) . ?
C11_2 C12_2 1.343(4) . ?
C13_2 C14_2 1.380(4) . ?
C14_2 C15_2 1.429(4) . ?
C14_2 C17_2 1.459(4) . ?
C15_2 C18_2 1.384(4) . ?
C15_2 C16_2 1.482(4) 3_567 ?
C16_2 C17_2 1.358(4) . ?
C16_2 C31_2 1.487(3) . ?
C17_2 C17_2 1.463(5) 3_567 ?
C19_2 C20_2 1.527(4) . ?
C20_2 C21_2 1.518(4) . ?
C21_2 C22_2 1.527(4) . ?
C22_2 C23_2 1.530(4) . ?
C23_2 C24_2 1.526(4) . ?
C25_2 C26_2 1.517(4) . ?
C26_2 C27_2 1.524(4) . ?
C27_2 C28_2 1.527(4) . ?
C28_2 C29_2 1.522(4) . ?
C29_2 C30_2 1.523(4) . ?
C31_2 C32_2 1.397(4) . ?
C31_2 C36_2 1.402(4) . ?
C32_2 C33_2 1.394(4) . ?
C32_2 C37_2 1.507(4) . ?
C33_2 C34_2 1.387(4) . ?
C34_2 C35_2 1.389(4) . ?
C34_2 C38_2 1.507(4) . ?
C35_2 C36_2 1.398(4) . ?
C36_2 C39_2 1.507(4) . ?

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
C31_1 S1_1 C32_1 97.29(13) . . ?
C2_1 C1_1 C6_1 120.8(2) . . ?
C2_1 C1_1 C9_1 130.6(2) . . ?
C6_1 C1_1 C9_1 108.6(2) . . ?
C33_1 S2_1 C31_1 97.29(13) . . ?
C3_1 C2_1 C1_1 119.3(2) . . ?
C47_1 S3_1 C46_1 97.24(14) . . ?
C2_1 C3_1 C4_1 120.1(3) . . ?
C46_1 S4_1 C48_1 97.10(14) . . ?
C5_1 C4_1 C3_1 121.3(3) . . ?
C32_1 S5_1 C49_1 100.40(13) . . ?
C4_1 C5_1 C6_1 119.3(2) . . ?
C33_1 S6_1 C55_1 101.03(13) . . ?
C5_1 C6_1 C1_1 119.0(2) . . ?
C5_1 C6_1 C7_1 132.7(2) . . ?
C1_1 C6_1 C7_1 108.2(2) . . ?
C47_1 S7_1 C67_1 100.80(13) . . ?
C31_1 C7_1 C8_1 126.1(2) . . ?
C31_1 C7_1 C6_1 127.5(2) . . ?
C8_1 C7_1 C6_1 106.3(2) . . ?
C48_1 S8_1 C73_1 100.65(14) . . ?
C10_1 C8_1 C9_1 120.1(2) . . ?
C10_1 C8_1 C7_1 131.1(2) . . ?
C9_1 C8_1 C7_1 108.6(2) . . ?
C13_1 C9_1 C8_1 121.6(2) . . ?
C13_1 C9_1 C1_1 129.9(2) . . ?
C8_1 C9_1 C1_1 108.2(2) . . ?
C11_1 C10_1 C8_1 117.8(2) . . ?
C10_1 C11_1 C12_1 122.3(2) . . ?
C10_1 C11_1 C14_1 130.9(2) . . ?
C12_1 C11_1 C14_1 106.4(2) . . ?
C13_1 C12_1 C11_1 119.9(2) . . ?
C13_1 C12_1 C16_1 131.6(2) . . ?
C11_1 C12_1 C16_1 108.3(2) . . ?
C12_1 C13_1 C9_1 118.2(2) . . ?
C17_1 C14_1 C15_1 110.5(2) . . ?
C17_1 C14_1 C11_1 141.8(2) . . ?
C15_1 C14_1 C11_1 107.1(2) . . ?
C16_1 C15_1 C14_1 110.7(2) . . ?
C16_1 C15_1 C19_1 141.3(2) . . ?
C14_1 C15_1 C19_1 107.5(2) . . ?
C15_1 C16_1 C12_1 107.5(2) . . ?
C15_1 C16_1 C34_1 123.3(2) . . ?
C12_1 C16_1 C34_1 128.8(2) . . ?
C14_1 C17_1 C18_1 107.3(2) . . ?
C14_1 C17_1 C40_1 126.3(2) . . ?
C18_1 C17_1 C40_1 126.3(2) . . ?
C20_1 C18_1 C19_1 120.1(2) . . ?
C20_1 C18_1 C17_1 131.1(2) . . ?
C19_1 C18_1 C17_1 108.8(2) . . ?
C23_1 C19_1 C18_1 122.1(2) . . ?
C23_1 C19_1 C15_1 132.0(2) . . ?
C18_1 C19_1 C15_1 106.0(2) . . ?
C18_1 C20_1 C21_1 118.2(2) . . ?
C20_1 C21_1 C22_1 121.5(2) . . ?
C20_1 C21_1 C24_1 130.1(2) . . ?
C22_1 C21_1 C24_1 108.3(2) . . ?
C23_1 C22_1 C21_1 120.1(2) . . ?
C23_1 C22_1 C26_1 131.4(2) . . ?
C21_1 C22_1 C26_1 108.3(2) . . ?
C19_1 C23_1 C22_1 118.0(2) . . ?
C30_1 C24_1 C25_1 121.3(3) . . ?
C30_1 C24_1 C21_1 130.0(2) . . ?
C25_1 C24_1 C21_1 108.6(2) . . ?
C27_1 C25_1 C24_1 118.6(3) . . ?
C27_1 C25_1 C26_1 132.7(2) . . ?
C24_1 C25_1 C26_1 108.6(2) . . ?
C46_1 C26_1 C25_1 127.4(2) . . ?
C46_1 C26_1 C22_1 126.4(3) . . ?
C25_1 C26_1 C22_1 106.1(2) . . ?
C28_1 C27_1 C25_1 119.7(3) . . ?
C27_1 C28_1 C29_1 121.4(3) . . ?
C30_1 C29_1 C28_1 119.8(3) . . ?
C24_1 C30_1 C29_1 119.1(3) . . ?
C7_1 C31_1 S2_1 123.9(2) . . ?
C7_1 C31_1 S1_1 123.9(2) . . ?
S2_1 C31_1 S1_1 112.18(14) . . ?
C33_1 C32_1 S5_1 125.0(2) . . ?
C33_1 C32_1 S1_1 116.2(2) . . ?
S5_1 C32_1 S1_1 118.77(16) . . ?
C32_1 C33_1 S2_1 117.0(2) . . ?
C32_1 C33_1 S6_1 127.7(2) . . ?
S2_1 C33_1 S6_1 115.35(16) . . ?
C35_1 C34_1 C39_1 120.6(2) . . ?
C35_1 C34_1 C16_1 121.1(2) . . ?
C39_1 C34_1 C16_1 118.0(2) . . ?
C34_1 C35_1 C36_1 118.6(2) . . ?
C34_1 C35_1 C61_1 121.2(2) . . ?
C36_1 C35_1 C61_1 120.1(3) . . ?
C37_1 C36_1 C35_1 122.0(3) . . ?
C36_1 C37_1 C38_1 118.3(2) . . ?
C36_1 C37_1 C62_1 121.5(3) . . ?
C38_1 C37_1 C62_1 120.2(3) . . ?
C39_1 C38_1 C37_1 121.8(3) . . ?
C38_1 C39_1 C34_1 118.6(3) . . ?
C38_1 C39_1 C63_1 120.6(2) . . ?
C34_1 C39_1 C63_1 120.7(2) . . ?
C45_1 C40_1 C41_1 120.9(2) . . ?
C45_1 C40_1 C17_1 118.9(2) . . ?
C41_1 C40_1 C17_1 120.1(2) . . ?
C42_1 C41_1 C40_1 118.4(2) . . ?
C42_1 C41_1 C64_1 120.7(2) . . ?
C40_1 C41_1 C64_1 120.9(2) . . ?
C41_1 C42_1 C43_1 122.0(2) . . ?
C44_1 C43_1 C42_1 118.2(2) . . ?
C44_1 C43_1 C65_1 121.2(2) . . ?
C42_1 C43_1 C65_1 120.6(2) . . ?
C43_1 C44_1 C45_1 121.7(2) . . ?
C44_1 C45_1 C40_1 118.7(2) . . ?
C44_1 C45_1 C66_1 120.2(2) . . ?
C40_1 C45_1 C66_1 121.1(2) . . ?
C26_1 C46_1 S4_1 123.9(2) . . ?
C26_1 C46_1 S3_1 124.1(2) . . ?
S4_1 C46_1 S3_1 111.99(14) . . ?
C48_1 C47_1 S7_1 125.2(2) . . ?
C48_1 C47_1 S3_1 116.1(2) . . ?
S7_1 C47_1 S3_1 118.62(18) . . ?
C47_1 C48_1 S8_1 124.7(2) . . ?
C47_1 C48_1 S4_1 116.8(2) . . ?
S8_1 C48_1 S4_1 118.42(19) . . ?
C50_1 C49_1 S5_1 113.0(2) . . ?
C49_1 C50_1 C51_1 113.7(3) . . ?
C52_1 C51_1 C50_1 112.1(2) . . ?
C51_1 C52_1 C53_1 114.5(3) . . ?
C52_1 C53_1 C54_1 111.9(3) . . ?
C56_1 C55_1 S6_1 114.72(19) . . ?
C55_1 C56_1 C57_1 112.1(2) . . ?
C56_1 C57_1 C58_1 113.7(2) . . ?
C59_1 C58_1 C57_1 114.2(2) . . ?
C58_1 C59_1 C60_1 112.6(2) . . ?
C68_1 C67_1 S7_1 114.3(2) . . ?
C69B_1 C68_1 C67_1 111.9(10) . . ?
C67_1 C68_1 C69A_1 111.0(7) . . ?
C74_1 C73_1 S8_1 113.8(2) . . ?
C75_1 C74_1 C73_1 111.9(3) . . ?
C74_1 C75_1 C76_1 113.0(3) . . ?
C75_1 C76_1 C77_1 113.6(3) . . ?
C78_1 C77_1 C76_1 114.0(3) . . ?
C70A_1 C69A_1 C68_1 110.9(10) . . ?
C71A_1 C70A_1 C69A_1 112.7(7) . . ?
C72A_1 C71A_1 C70A_1 113.6(7) . . ?
C68_1 C69B_1 C70B_1 116.1(17) . . ?
C69B_1 C70B_1 C71B_1 114.7(13) . . ?
C70B_1 C71B_1 C72B_1 113.6(10) . . ?
C11_2 S1_2 C10_2 97.56(13) . . ?
C6_2 C1_2 C2_2 119.1(3) . . ?
C6_2 C1_2 C7_2 132.5(2) . . ?
C2_2 C1_2 C7_2 108.4(2) . . ?
C12_2 S2_2 C10_2 97.38(13) . . ?
C3_2 C2_2 C1_2 120.9(3) . . ?
C3_2 C2_2 C9_2 130.6(2) . . ?
C1_2 C2_2 C9_2 108.5(2) . . ?
C11_2 S3_2 C19_2 100.79(12) . . ?
C4_2 C3_2 C2_2 119.4(3) . . ?
C12_2 S4_2 C25_2 100.54(13) . . ?
C3_2 C4_2 C5_2 119.9(3) . . ?
C6_2 C5_2 C4_2 121.4(3) . . ?
C5_2 C6_2 C1_2 119.3(3) . . ?
C10_2 C7_2 C8_2 127.5(3) . . ?
C10_2 C7_2 C1_2 126.4(2) . . ?
C8_2 C7_2 C1_2 106.0(2) . . ?
C13_2 C8_2 C9_2 119.8(2) . . ?
C13_2 C8_2 C7_2 131.7(2) . . ?
C9_2 C8_2 C7_2 108.5(2) . . ?
C18_2 C9_2 C8_2 121.9(2) . . ?
C18_2 C9_2 C2_2 129.5(2) . . ?
C8_2 C9_2 C2_2 108.5(2) . . ?
C7_2 C10_2 S1_2 123.7(2) . . ?
C7_2 C10_2 S2_2 124.4(2) . . ?
S1_2 C10_2 S2_2 111.82(14) . . ?
C12_2 C11_2 S1_2 117.1(2) . . ?
C12_2 C11_2 S3_2 127.7(2) . . ?
S1_2 C11_2 S3_2 115.21(17) . . ?
C11_2 C12_2 S4_2 124.7(2) . . ?
C11_2 C12_2 S2_2 116.1(2) . . ?
S4_2 C12_2 S2_2 119.12(16) . . ?
C14_2 C13_2 C8_2 118.2(2) . . ?
C13_2 C14_2 C15_2 121.8(3) . . ?
C13_2 C14_2 C17_2 132.1(2) . . ?
C15_2 C14_2 C17_2 106.1(2) . . ?
C18_2 C15_2 C14_2 120.3(2) . . ?
C18_2 C15_2 C16_2 130.9(2) . 3_567 ?
C14_2 C15_2 C16_2 108.8(2) . 3_567 ?
C17_2 C16_2 C15_2 107.6(2) . 3_567 ?
C17_2 C16_2 C31_2 125.5(2) . . ?
C15_2 C16_2 C31_2 126.9(2) 3_567 . ?
C16_2 C17_2 C14_2 142.5(2) . . ?
C16_2 C17_2 C17_2 110.0(3) . 3_567 ?
C14_2 C17_2 C17_2 107.4(3) . 3_567 ?
C15_2 C18_2 C9_2 117.9(2) . . ?
C20_2 C19_2 S3_2 114.08(19) . . ?
C21_2 C20_2 C19_2 111.7(2) . . ?
C20_2 C21_2 C22_2 112.4(2) . . ?
C21_2 C22_2 C23_2 113.4(2) . . ?
C24_2 C23_2 C22_2 112.9(2) . . ?
C26_2 C25_2 S4_2 114.5(2) . . ?
C25_2 C26_2 C27_2 112.0(2) . . ?
C26_2 C27_2 C28_2 112.5(2) . . ?
C29_2 C28_2 C27_2 113.4(3) . . ?
C28_2 C29_2 C30_2 113.0(3) . . ?
C32_2 C31_2 C36_2 120.1(2) . . ?
C32_2 C31_2 C16_2 120.8(2) . . ?
C36_2 C31_2 C16_2 119.0(2) . . ?
C33_2 C32_2 C31_2 119.1(2) . . ?
C33_2 C32_2 C37_2 119.5(2) . . ?
C31_2 C32_2 C37_2 121.4(2) . . ?
C34_2 C33_2 C32_2 122.0(2) . . ?
C33_2 C34_2 C35_2 118.1(2) . . ?
C33_2 C34_2 C38_2 120.8(3) . . ?
C35_2 C34_2 C38_2 121.1(3) . . ?
C34_2 C35_2 C36_2 121.8(3) . . ?
C35_2 C36_2 C31_2 118.9(2) . . ?
C35_2 C36_2 C39_2 120.1(2) . . ?
C31_2 C36_2 C39_2 121.0(2) . . ?

