 
data_C71H12S-2_a
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C72.33 H12 S3.65' 
_chemical_formula_weight          997.92

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0000   0.0005
 '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'   0.0449   0.0412
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
 
_cell_length_a                    17.4935(2)
_cell_length_b                    16.1506(2)
_cell_length_c                    28.4847(2)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      8047.80(15)
_cell_formula_units_Z             8
_cell_measurement_temperature     100(2)
_cell_measurement_reflns_used   44187
_cell_measurement_theta_min     1.5240
_cell_measurement_theta_max     24.8360
 
_exptl_crystal_description        rod
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.647          
_exptl_crystal_F_000              4036
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.670
_exptl_crystal_size_mid           0.130
_exptl_crystal_size_min           0.070
_exptl_absorpt_coefficient_mu     0.079
_shelx_estimated_absorpt_T_min    0.949
_shelx_estimated_absorpt_T_max    0.995
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       100(2)
_diffrn_radiation_wavelength      0.4137
_diffrn_radiation_type            synchrotron
_diffrn_source                    synchrotron
_diffrn_measurement_device_type   'PILATUS3 X CdTe 1M'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             223217
_diffrn_reflns_av_unetI/netI      0.0527
_diffrn_reflns_av_R_equivalents   0.1140
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -26
_diffrn_reflns_limit_k_max        26
_diffrn_reflns_limit_l_min        -47
_diffrn_reflns_limit_l_max        40
_diffrn_reflns_theta_min          1.526
_diffrn_reflns_theta_max          20.166
_diffrn_reflns_theta_full         14.372
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              19499
_reflns_number_gt                 15815
_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-2018/3 (Sheldrick, 2018)'
_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)+(0.0839P)²+4.6870P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      dual
_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          19499
_refine_ls_number_parameters      727
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0747
_refine_ls_R_factor_gt            0.0613
_refine_ls_wR_factor_ref          0.1748
_refine_ls_wR_factor_gt           0.1650
_refine_ls_goodness_of_fit_ref    1.020
_refine_ls_restrained_S_all       1.020
_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
S1 S 0.73623(2) 0.69128(2) 0.31984(2) 0.02514(7) Uani 1 1 d . . . A 1
C1 C 0.67282(6) 0.46246(7) 0.34481(3) 0.01536(16) Uani 1 1 d . . . A 1
C2 C 0.66548(6) 0.39705(8) 0.37631(4) 0.01764(18) Uani 1 1 d . . . A 1
H2 H 0.644553 0.345736 0.366277 0.021 Uiso 1 1 calc R U . A 1
C3 C 0.68910(6) 0.40741(8) 0.42272(4) 0.01869(19) Uani 1 1 d . . . A 1
C4 C 0.72131(7) 0.48431(9) 0.43596(4) 0.0220(2) Uani 1 1 d . . . A 1
H4 H 0.738523 0.491410 0.467331 0.026 Uiso 1 1 calc R U . A 1
C5 C 0.72856(7) 0.54941(8) 0.40482(4) 0.0206(2) Uani 1 1 d . . . A 1
H5 H 0.749882 0.600700 0.414573 0.025 Uiso 1 1 calc R U . A 1
C6 C 0.70369(6) 0.53795(7) 0.35844(4) 0.01667(17) Uani 1 1 d . . . A 1
C7 C 0.70502(6) 0.59638(7) 0.31991(4) 0.01723(17) Uani 1 1 d . . . A 1
C8 C 0.66972(6) 0.55282(7) 0.27631(4) 0.01468(16) Uani 1 1 d . . . A 1
C9 C 0.64786(6) 0.46232(6) 0.29360(3) 0.01351(15) Uani 1 1 d . . . A 1
C10 C 0.72354(6) 0.55481(8) 0.23417(4) 0.01855(19) Uani 1 1 d . . . A 1
C11 C 0.76152(6) 0.48667(9) 0.21724(4) 0.0221(2) Uani 1 1 d . . . A 1
C12 C 0.74145(6) 0.40312(9) 0.23318(4) 0.0214(2) Uani 1 1 d . . . A 1
C13 C 0.68397(6) 0.39181(7) 0.26542(4) 0.01701(17) Uani 1 1 d . . . A 1
C14 C 0.56325(6) 0.44013(8) 0.28816(3) 0.01690(18) Uani 1 1 d . . . A 1
C15 C 0.50725(6) 0.49672(9) 0.27784(4) 0.0203(2) Uani 1 1 d . . . A 1
C16 C 0.52766(7) 0.58013(8) 0.26176(4) 0.0212(2) Uani 1 1 d . . . A 1
C17 C 0.60279(7) 0.60305(7) 0.25703(4) 0.01890(19) Uani 1 1 d . . . A 1
C18 C 0.70092(8) 0.61920(9) 0.20250(4) 0.0256(2) Uani 1 1 d . . . A 1
C19 C 0.72021(9) 0.61563(11) 0.15503(5) 0.0332(3) Uani 1 1 d . . . A 1
C20 C 0.76087(8) 0.54581(13) 0.13732(5) 0.0362(4) Uani 1 1 d . . . A 1
C21 C 0.78065(7) 0.48168(12) 0.16780(5) 0.0310(3) Uani 1 1 d . . . A 1
C22 C 0.77220(7) 0.39666(13) 0.15305(5) 0.0346(4) Uani 1 1 d . . . A 1
C23 C 0.74802(8) 0.34819(11) 0.19327(5) 0.0300(3) Uani 1 1 d . . . A 1
C24 C 0.69663(9) 0.28360(9) 0.18715(5) 0.0321(3) Uani 1 1 d . . . A 1
C25 C 0.63621(9) 0.27204(8) 0.22031(5) 0.0287(3) Uani 1 1 d . . . A 1
C26 C 0.62955(8) 0.32652(7) 0.25828(4) 0.0220(2) Uani 1 1 d . . . A 1
C27 C 0.55532(8) 0.35633(8) 0.27239(4) 0.0215(2) Uani 1 1 d . . . A 1
C28 C 0.48984(8) 0.33047(9) 0.24819(4) 0.0268(3) Uani 1 1 d . . . A 1
C29 C 0.43056(7) 0.38961(11) 0.23813(4) 0.0274(3) Uani 1 1 d . . . A 1
C30 C 0.43973(6) 0.47108(10) 0.25218(4) 0.0258(3) Uani 1 1 d . . . A 1
C31 C 0.41842(7) 0.53783(11) 0.22090(5) 0.0281(3) Uani 1 1 d . . . A 1
C32 C 0.47231(8) 0.60466(9) 0.22669(5) 0.0280(3) Uani 1 1 d . . . A 1
C33 C 0.49462(10) 0.65192(9) 0.18838(5) 0.0315(3) Uani 1 1 d . . . A 1
C34 C 0.57334(11) 0.67492(8) 0.18322(5) 0.0326(3) Uani 1 1 d . . . A 1
C35 C 0.62657(9) 0.64922(7) 0.21670(5) 0.0252(2) Uani 1 1 d . . . A 1
C36 C 0.59351(11) 0.67042(9) 0.13361(5) 0.0358(4) Uani 1 1 d . . . A 1
C37 C 0.66445(11) 0.64197(11) 0.12002(5) 0.0374(4) Uani 1 1 d . . . A 1
C38 C 0.67196(10) 0.58611(13) 0.08033(5) 0.0386(4) Uani 1 1 d . . . A 1
C39 C 0.73103(9) 0.52685(14) 0.09083(5) 0.0401(4) Uani 1 1 d . . . A 1
C40 C 0.72331(8) 0.44523(14) 0.07685(5) 0.0391(4) Uani 1 1 d . . . A 1
C41 C 0.74466(8) 0.37854(14) 0.10827(5) 0.0382(4) Uani 1 1 d . . . A 1
C42 C 0.69074(9) 0.31129(12) 0.10221(5) 0.0360(4) Uani 1 1 d . . . A 1
C43 C 0.66692(10) 0.26505(10) 0.14059(5) 0.0349(4) Uani 1 1 d . . . A 1
C44 C 0.58780(10) 0.24175(8) 0.14569(5) 0.0326(3) Uani 1 1 d . . . A 1
C45 C 0.56776(10) 0.24661(8) 0.19512(5) 0.0313(3) Uani 1 1 d . . . A 1
C46 C 0.49697(9) 0.27501(9) 0.20865(5) 0.0295(3) Uani 1 1 d . . . A 1
C47 C 0.44096(8) 0.30009(9) 0.17370(5) 0.0279(3) Uani 1 1 d . . . A 1
C48 C 0.40018(7) 0.37103(11) 0.19174(4) 0.0279(3) Uani 1 1 d . . . A 1
C49 C 0.37969(7) 0.43516(11) 0.16179(5) 0.0267(3) Uani 1 1 d . . . A 1
C50 C 0.38858(7) 0.52027(11) 0.17663(5) 0.0290(3) Uani 1 1 d . . . A 1
C51 C 0.41256(8) 0.56884(10) 0.13660(5) 0.0292(3) Uani 1 1 d . . . A 1
C52 C 0.46437(10) 0.63317(9) 0.14217(6) 0.0328(3) Uani 1 1 d . . . A 1
C53 C 0.52517(11) 0.64477(9) 0.10839(5) 0.0344(3) Uani 1 1 d . . . A 1
C54 C 0.53187(10) 0.59116(9) 0.07031(5) 0.0315(3) Uani 1 1 d . . . A 1
C55 C 0.60616(10) 0.56145(11) 0.05599(5) 0.0343(3) Uani 1 1 d . . . A 1
C56 C 0.59856(9) 0.47614(11) 0.04138(4) 0.0305(3) Uani 1 1 d . . . A 1
C57 C 0.65551(8) 0.41904(13) 0.05134(4) 0.0333(3) Uani 1 1 d . . . A 1
C58 C 0.63546(8) 0.33686(11) 0.06707(5) 0.0319(3) Uani 1 1 d . . . A 1
C59 C 0.55901(8) 0.31409(9) 0.07198(4) 0.0261(2) Uani 1 1 d . . . A 1
C60 C 0.53415(9) 0.26600(8) 0.11205(5) 0.0286(3) Uani 1 1 d . . . A 1
C61 C 0.45959(8) 0.29550(9) 0.12623(5) 0.0259(2) Uani 1 1 d . . . A 1
C62 C 0.43817(7) 0.36226(8) 0.09498(4) 0.0219(2) Uani 1 1 d . . . A 1
C63 C 0.39898(7) 0.43065(9) 0.11247(4) 0.0234(2) Uani 1 1 d . . . A 1
C64 C 0.41941(8) 0.51318(9) 0.09688(4) 0.0250(2) Uani 1 1 d . . . A 1
C65 C 0.47788(8) 0.52402(9) 0.06464(4) 0.0254(2) Uani 1 1 d . . . A 1
C66 C 0.51886(8) 0.45278(9) 0.04679(4) 0.0238(2) Uani 1 1 d . . . A 1
C67 C 0.49953(7) 0.37371(9) 0.06147(4) 0.0218(2) Uani 1 1 d . . . A 1
C68 C 0.68081(7) 0.33894(9) 0.45947(4) 0.0214(2) Uani 1 1 d . . . A 1
C69 C 0.76095(9) 0.30992(11) 0.47448(5) 0.0324(3) Uani 1 1 d . . . A 1
H69A H 0.787419 0.285750 0.447437 0.049 Uiso 1 1 calc R U . A 1
H69B H 0.756242 0.268223 0.499312 0.049 Uiso 1 1 calc R U . A 1
H69C H 0.790218 0.357300 0.486266 0.049 Uiso 1 1 calc R U . A 1
C70 C 0.63732(9) 0.26350(9) 0.44059(4) 0.0266(2) Uani 1 1 d . . . A 1
H70A H 0.586241 0.280587 0.430313 0.040 Uiso 1 1 calc R U . A 1
H70B H 0.632668 0.221844 0.465444 0.040 Uiso 1 1 calc R U . A 1
H70C H 0.665276 0.239872 0.413957 0.040 Uiso 1 1 calc R U . A 1
C71 C 0.63736(9) 0.37380(10) 0.50197(5) 0.0298(3) Uani 1 1 d . . . A 1
H71A H 0.586825 0.393108 0.491945 0.045 Uiso 1 1 calc R U . A 1
H71B H 0.666121 0.420193 0.515377 0.045 Uiso 1 1 calc R U . A 1
H71C H 0.631429 0.330331 0.525696 0.045 Uiso 1 1 calc R U . A 1
S101 S 1.0200(2) 0.5636(2) 0.08795(17) 0.0646(10) Uani 0.460(3) 1 d . . P B 2
C101 C 1.0573(2) 0.6147(3) 0.0475(2) 0.0534(13) Uani 0.460(3) 1 d . . P B 2
S102 S 1.08908(11) 0.67022(17) 0.00740(9) 0.0884(8) Uani 0.460(3) 1 d . . P B 2
S201 S 0.95429(3) 0.37100(4) 0.11631(2) 0.03868(17) Uani 0.407(3) 1 d . . P C 3
C201 C 0.97395(19) 0.4614(3) 0.10245(12) 0.0276(7) Uani 0.407(3) 1 d . . P C 3
S202 S 1.0008(3) 0.5520(3) 0.09249(15) 0.0590(10) Uani 0.407(3) 1 d . . P C 3
S301 S 0.95429(3) 0.37100(4) 0.11631(2) 0.03868(17) Uani 0.461(3) 1 d . . P D 4
C301 C 0.93118(19) 0.3560(3) 0.06625(15) 0.0394(9) Uani 0.461(3) 1 d . . P D 4
S302 S 0.90484(10) 0.3379(2) 0.01685(7) 0.1090(12) Uani 0.461(3) 1 d . . P D 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_
 _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 C7 1.6270(12) . ?
C1 C6 1.3888(16) . ?
C1 C2 1.3920(16) . ?
C1 C9 1.5226(14) . ?
C2 C3 1.3951(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.4149(18) . ?
C3 C68 1.5297(17) . ?
C4 C5 1.3814(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.4032(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.4477(16) . ?
C7 C8 1.5553(15) . ?
C8 C10 1.5258(15) . ?
C8 C17 1.5265(15) . ?
C8 C9 1.5891(15) . ?
C9 C13 1.5298(15) . ?
C9 C14 1.5308(14) . ?
C10 C11 1.3729(19) . ?
C10 C18 1.4325(18) . ?
C11 C21 1.4496(17) . ?
C11 C12 1.466(2) . ?
C12 C13 1.3739(17) . ?
C12 C23 1.4465(17) . ?
C13 C26 1.4352(17) . ?
C14 C15 1.3716(17) . ?
C14 C27 1.4328(17) . ?
C15 C30 1.4493(16) . ?
C15 C16 1.467(2) . ?
C16 C17 1.3722(18) . ?
C16 C32 1.4466(17) . ?
C17 C35 1.4314(18) . ?
C18 C19 1.3947(19) . ?
C18 C35 1.446(2) . ?
C19 C20 1.425(3) . ?
C19 C37 1.459(2) . ?
C20 C21 1.395(3) . ?
C20 C39 1.456(2) . ?
C21 C22 1.444(3) . ?
C22 C41 1.395(2) . ?
C22 C23 1.451(3) . ?
C23 C24 1.388(2) . ?
C24 C25 1.430(3) . ?
C24 C43 1.4555(19) . ?
C25 C26 1.3991(18) . ?
C25 C45 1.455(2) . ?
C26 C27 1.442(2) . ?
C27 C28 1.4005(16) . ?
C28 C29 1.439(2) . ?
C28 C46 1.444(2) . ?
C29 C30 1.385(2) . ?
C29 C48 1.4555(17) . ?
C30 C31 1.447(2) . ?
C31 C50 1.3940(18) . ?
C31 C32 1.443(2) . ?
C32 C33 1.388(2) . ?
C33 C34 1.434(3) . ?
C33 C52 1.451(2) . ?
C34 C35 1.3960(19) . ?
C34 C36 1.458(2) . ?
C36 C37 1.379(3) . ?
C36 C53 1.455(2) . ?
C37 C38 1.452(3) . ?
C38 C55 1.402(2) . ?
C38 C39 1.440(3) . ?
C39 C40 1.384(3) . ?
C40 C41 1.449(3) . ?
C40 C57 1.454(2) . ?
C41 C42 1.449(3) . ?
C42 C43 1.388(3) . ?
C42 C58 1.452(2) . ?
C43 C44 1.442(3) . ?
C44 C60 1.3972(19) . ?
C44 C45 1.453(2) . ?
C45 C46 1.376(3) . ?
C46 C47 1.4543(19) . ?
C47 C61 1.3929(19) . ?
C47 C48 1.444(2) . ?
C48 C49 1.389(2) . ?
C49 C50 1.447(2) . ?
C49 C63 1.4467(18) . ?
C50 C51 1.446(2) . ?
C51 C52 1.388(2) . ?
C51 C64 1.450(2) . ?
C52 C53 1.447(3) . ?
C53 C54 1.393(2) . ?
C54 C55 1.444(3) . ?
C54 C65 1.447(2) . ?
C55 C56 1.445(3) . ?
C56 C57 1.387(2) . ?
C56 C66 1.453(2) . ?
C57 C58 1.444(3) . ?
C58 C59 1.394(2) . ?
C59 C60 1.447(2) . ?
C59 C67 1.4490(19) . ?
C60 C61 1.446(2) . ?
C61 C62 1.4474(19) . ?
C62 C63 1.392(2) . ?
C62 C67 1.4483(18) . ?
C63 C64 1.450(2) . ?
C64 C65 1.386(2) . ?
C65 C66 1.448(2) . ?
C66 C67 1.386(2) . ?
C68 C70 1.5337(19) . ?
C68 C71 1.5362(19) . ?
C68 C69 1.5388(19) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
S101 C101 1.560(8) . ?
C101 S102 1.556(7) . ?
S201 C201 1.551(4) . ?
C201 S202 1.563(6) . ?
S301 C301 1.502(4) . ?
C301 S302 1.509(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
C6 C1 C2 121.47(9) . . ?
C6 C1 C9 112.37(9) . . ?
C2 C1 C9 126.15(10) . . ?
C1 C2 C3 119.50(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.41(11) . . ?
C2 C3 C68 122.26(11) . . ?
C4 C3 C68 119.33(10) . . ?
C5 C4 C3 122.24(10) . . ?
C5 C4 H4 118.9 . . ?
C3 C4 H4 118.9 . . ?
C4 C5 C6 118.40(11) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.97(11) . . ?
C1 C6 C7 111.50(9) . . ?
C5 C6 C7 128.53(11) . . ?
C6 C7 C8 107.71(9) . . ?
C6 C7 S1 128.34(8) . . ?
C8 C7 S1 123.95(8) . . ?
C10 C8 C17 100.32(9) . . ?
C10 C8 C7 111.94(9) . . ?
C17 C8 C7 110.57(9) . . ?
C10 C8 C9 114.31(9) . . ?
C17 C8 C9 114.57(9) . . ?
C7 C8 C9 105.31(8) . . ?
C1 C9 C13 112.67(9) . . ?
C1 C9 C14 112.00(8) . . ?
C13 C9 C14 99.90(8) . . ?
C1 C9 C8 103.10(8) . . ?
C13 C9 C8 115.00(8) . . ?
C14 C9 C8 114.62(8) . . ?
C11 C10 C18 119.63(11) . . ?
C11 C10 C8 123.92(11) . . ?
C18 C10 C8 109.89(11) . . ?
C10 C11 C21 119.84(13) . . ?
C10 C11 C12 120.86(10) . . ?
C21 C11 C12 107.75(12) . . ?
C13 C12 C23 120.12(13) . . ?
C13 C12 C11 120.30(10) . . ?
C23 C12 C11 107.58(12) . . ?
C12 C13 C26 119.24(11) . . ?
C12 C13 C9 123.64(11) . . ?
C26 C13 C9 110.33(10) . . ?
C15 C14 C27 119.54(10) . . ?
C15 C14 C9 123.80(10) . . ?
C27 C14 C9 110.27(10) . . ?
C14 C15 C30 119.98(12) . . ?
C14 C15 C16 120.33(10) . . ?
C30 C15 C16 107.66(11) . . ?
C17 C16 C32 119.96(13) . . ?
C17 C16 C15 120.77(10) . . ?
C32 C16 C15 107.71(12) . . ?
C16 C17 C35 119.85(11) . . ?
C16 C17 C8 123.78(11) . . ?
C35 C17 C8 110.04(11) . . ?
C19 C18 C10 120.90(15) . . ?
C19 C18 C35 120.19(13) . . ?
C10 C18 C35 108.41(11) . . ?
C18 C19 C20 119.78(14) . . ?
C18 C19 C37 119.27(17) . . ?
C20 C19 C37 108.82(14) . . ?
C21 C20 C19 119.39(12) . . ?
C21 C20 C39 119.92(18) . . ?
C19 C20 C39 108.03(16) . . ?
C20 C21 C22 119.97(13) . . ?
C20 C21 C11 120.39(15) . . ?
C22 C21 C11 108.18(14) . . ?
C41 C22 C21 120.09(17) . . ?
C41 C22 C23 120.55(17) . . ?
C21 C22 C23 108.26(11) . . ?
C24 C23 C12 120.55(14) . . ?
C24 C23 C22 119.68(12) . . ?
C12 C23 C22 108.23(14) . . ?
C23 C24 C25 119.60(12) . . ?
C23 C24 C43 120.03(16) . . ?
C25 C24 C43 108.13(14) . . ?
C26 C25 C24 119.35(13) . . ?
C26 C25 C45 119.35(15) . . ?
C24 C25 C45 108.63(12) . . ?
C25 C26 C13 121.09(13) . . ?
C25 C26 C27 120.02(12) . . ?
C13 C26 C27 108.21(10) . . ?
C28 C27 C14 121.01(13) . . ?
C28 C27 C26 119.99(12) . . ?
C14 C27 C26 108.40(10) . . ?
C27 C28 C29 119.32(13) . . ?
C27 C28 C46 119.86(14) . . ?
C29 C28 C46 108.57(11) . . ?
C30 C29 C28 119.32(11) . . ?
C30 C29 C48 120.04(14) . . ?
C28 C29 C48 107.89(14) . . ?
C29 C30 C31 120.00(12) . . ?
C29 C30 C15 120.78(13) . . ?
C31 C30 C15 107.91(13) . . ?
C50 C31 C32 120.02(15) . . ?
C50 C31 C30 120.13(15) . . ?
C32 C31 C30 108.58(11) . . ?
C33 C32 C31 120.37(12) . . ?
C33 C32 C16 120.37(14) . . ?
C31 C32 C16 108.14(13) . . ?
C32 C33 C34 119.55(12) . . ?
C32 C33 C52 119.74(15) . . ?
C34 C33 C52 108.14(15) . . ?
C35 C34 C33 119.58(14) . . ?
C35 C34 C36 119.06(17) . . ?
C33 C34 C36 108.59(13) . . ?
C34 C35 C17 120.61(14) . . ?
C34 C35 C18 120.57(13) . . ?
C17 C35 C18 108.14(11) . . ?
C37 C36 C53 120.40(16) . . ?
C37 C36 C34 120.43(14) . . ?
C53 C36 C34 107.09(16) . . ?
C36 C37 C38 120.46(15) . . ?
C36 C37 C19 120.48(14) . . ?
C38 C37 C19 106.88(18) . . ?
C55 C38 C39 120.22(18) . . ?
C55 C38 C37 119.16(18) . . ?
C39 C38 C37 108.43(14) . . ?
C40 C39 C38 120.22(14) . . ?
C40 C39 C20 119.82(18) . . ?
C38 C39 C20 107.84(17) . . ?
C39 C40 C41 120.33(14) . . ?
C39 C40 C57 120.04(17) . . ?
C41 C40 C57 107.62(17) . . ?
C22 C41 C42 119.43(17) . . ?
C22 C41 C40 119.86(18) . . ?
C42 C41 C40 108.41(13) . . ?
C43 C42 C41 120.32(13) . . ?
C43 C42 C58 119.75(16) . . ?
C41 C42 C58 107.62(17) . . ?
C42 C43 C44 120.53(13) . . ?
C42 C43 C24 119.98(16) . . ?
C44 C43 C24 107.74(15) . . ?
C60 C44 C43 120.18(16) . . ?
C60 C44 C45 119.17(16) . . ?
C43 C44 C45 108.36(12) . . ?
C46 C45 C44 120.43(12) . . ?
C46 C45 C25 120.57(13) . . ?
C44 C45 C25 107.13(15) . . ?
C45 C46 C28 120.20(12) . . ?
C45 C46 C47 120.50(13) . . ?
C28 C46 C47 107.63(14) . . ?
C61 C47 C48 120.21(13) . . ?
C61 C47 C46 119.48(15) . . ?
C48 C47 C46 108.07(12) . . ?
C49 C48 C47 120.04(12) . . ?
C49 C48 C29 119.88(15) . . ?
C47 C48 C29 107.83(13) . . ?
C48 C49 C50 120.10(12) . . ?
C48 C49 C63 119.92(14) . . ?
C50 C49 C63 107.84(13) . . ?
C31 C50 C51 119.62(15) . . ?
C31 C50 C49 119.85(14) . . ?
C51 C50 C49 108.44(12) . . ?
C52 C51 C50 120.35(13) . . ?
C52 C51 C64 119.96(15) . . ?
C50 C51 C64 107.63(14) . . ?
C51 C52 C53 120.07(14) . . ?
C51 C52 C33 119.89(15) . . ?
C53 C52 C33 107.95(15) . . ?
C54 C53 C52 119.95(15) . . ?
C54 C53 C36 119.50(18) . . ?
C52 C53 C36 108.22(14) . . ?
C53 C54 C55 120.15(14) . . ?
C53 C54 C65 119.87(15) . . ?
C55 C54 C65 107.86(14) . . ?
C38 C55 C54 120.32(16) . . ?
C38 C55 C56 119.26(17) . . ?
C54 C55 C56 108.38(13) . . ?
C57 C56 C55 120.59(14) . . ?
C57 C56 C66 119.68(15) . . ?
C55 C56 C66 107.77(14) . . ?
C56 C57 C58 120.02(13) . . ?
C56 C57 C40 119.66(17) . . ?
C58 C57 C40 108.08(15) . . ?
C59 C58 C57 120.43(14) . . ?
C59 C58 C42 119.66(16) . . ?
C57 C58 C42 108.28(15) . . ?
C58 C59 C60 120.59(13) . . ?
C58 C59 C67 119.53(14) . . ?
C60 C59 C67 107.69(12) . . ?
C44 C60 C61 120.44(14) . . ?
C44 C60 C59 119.29(15) . . ?
C61 C60 C59 108.32(12) . . ?
C47 C61 C60 119.98(12) . . ?
C47 C61 C62 119.79(14) . . ?
C60 C61 C62 107.89(12) . . ?
C63 C62 C61 119.90(12) . . ?
C63 C62 C67 119.96(12) . . ?
C61 C62 C67 107.98(12) . . ?
C62 C63 C49 120.14(13) . . ?
C62 C63 C64 119.90(12) . . ?
C49 C63 C64 107.98(12) . . ?
C65 C64 C63 120.07(13) . . ?
C65 C64 C51 119.99(14) . . ?
C63 C64 C51 108.10(12) . . ?
C64 C65 C54 120.15(13) . . ?
C64 C65 C66 119.85(13) . . ?
C54 C65 C66 108.15(13) . . ?
C67 C66 C65 120.37(12) . . ?
C67 C66 C56 120.37(13) . . ?
C65 C66 C56 107.83(13) . . ?
C66 C67 C62 119.84(12) . . ?
C66 C67 C59 119.97(12) . . ?
C62 C67 C59 108.13(11) . . ?
C3 C68 C70 112.42(9) . . ?
C3 C68 C71 108.74(12) . . ?
C70 C68 C71 108.79(11) . . ?
C3 C68 C69 108.90(10) . . ?
C70 C68 C69 107.90(13) . . ?
C71 C68 C69 110.08(11) . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
S102 C101 S101 175.6(4) . . ?
S201 C201 S202 173.8(3) . . ?
S301 C301 S302 177.1(3) . . ?
 
_refine_diff_density_max    1.336
_refine_diff_density_min   -0.847
_refine_diff_density_rms    0.081



