# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_jasti22
_database_code_depnum_ccdc_archive 'CCDC 1404657'
_audit_update_record             
;
2015-06-02 deposited with the CCDC.
2016-02-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H34 Cl2'
_chemical_formula_weight         693.66

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           39
_space_group_name_H-M_alt        'A b m 2'
_space_group_name_Hall           'A 2 -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'
'-x, y+1/2, z'
'x, -y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1, z+1/2'
'x, -y+1, z+1/2'

_cell_length_a                   13.3249(9)
_cell_length_b                   26.5982(15)
_cell_length_c                   10.0862(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3574.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    3839
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      66.64

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.892
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6308
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-tube Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10794
_diffrn_reflns_av_unetI/netI     0.0349
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.317
_diffrn_reflns_theta_max         66.674
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             2516
_reflns_number_gt                2247
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.979

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'


_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1601P)²+3.7722P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.24(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2516
_refine_ls_number_parameters     239
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0750
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.2148
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7000(4) 0.50933(17) 0.7743(6) 0.0329(12) Uani 1 1 d . . . . .
C2 C 0.6515(4) 0.5553(2) 0.7530(6) 0.0386(12) Uani 1 1 d . . . . .
H2A H 0.5828 0.5557 0.7277 0.046 Uiso 1 1 calc R U . . .
C3 C 0.7020(5) 0.59996(19) 0.7683(7) 0.0446(14) Uani 1 1 d . . . . .
H3A H 0.6690 0.6309 0.7504 0.054 Uiso 1 1 calc R U . . .
C4 C 0.8014(5) 0.5998(2) 0.8098(7) 0.0425(14) Uani 1 1 d . . . . .
H4A H 0.8361 0.6307 0.8219 0.051 Uiso 1 1 calc R U . . .
C5 C 0.8501(4) 0.5544(2) 0.8337(6) 0.0388(13) Uani 1 1 d . . . . .
H5A H 0.9176 0.5544 0.8637 0.047 Uiso 1 1 calc R U . . .
C6 C 0.8006(4) 0.50933(17) 0.8141(6) 0.0332(12) Uani 1 1 d . . . . .
C7 C 0.6464(3) 0.45988(18) 0.7627(6) 0.0314(11) Uani 1 1 d . . . . .
C8 C 0.6282(4) 0.43657(19) 0.6417(6) 0.0384(13) Uani 1 1 d . . . . .
H8A H 0.6364 0.4548 0.5614 0.046 Uiso 1 1 calc R U . . .
C9 C 0.5982(4) 0.3869(2) 0.6384(7) 0.0454(15) Uani 1 1 d . . . . .
H9A H 0.5865 0.3714 0.5550 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5847(4) 0.35897(18) 0.7530(7) 0.0436(15) Uani 1 1 d . . . . .
C11 C 0.5947(4) 0.38408(19) 0.8734(7) 0.0410(14) Uani 1 1 d . . . . .
H11A H 0.5811 0.3667 0.9537 0.049 Uiso 1 1 calc R U . . .
C12 C 0.6240(4) 0.4339(2) 0.8783(6) 0.0400(13) Uani 1 1 d . . . . .
H12A H 0.6289 0.4505 0.9614 0.048 Uiso 1 1 calc R U . . .
C13 C 0.5729(4) 0.30340(19) 0.7540(9) 0.0495(17) Uani 1 1 d . . . . .
C14 C 0.5165(5) 0.2760(2) 0.6672(9) 0.064(2) Uani 1 1 d . . . . .
H14A H 0.4758 0.2932 0.6046 0.076 Uiso 1 1 calc R U . . .
C15 C 0.6246(6) 0.2761(2) 0.8509(10) 0.066(2) Uani 1 1 d . . . . .
H15A H 0.6603 0.2937 0.9180 0.079 Uiso 1 1 calc R U . . .
C16 C 0.8518(4) 0.45951(18) 0.8347(6) 0.0345(12) Uani 1 1 d . . . . .
C17 C 0.8668(4) 0.4389(2) 0.9589(6) 0.0400(13) Uani 1 1 d . . . . .
H17A H 0.8561 0.4590 1.0355 0.048 Uiso 1 1 calc R U . . .
C18 C 0.8972(4) 0.38901(18) 0.9736(6) 0.0392(13) Uani 1 1 d . . . . .
H18A H 0.9070 0.3756 1.0600 0.047 Uiso 1 1 calc R U . . .
C19 C 0.9134(4) 0.35849(19) 0.8631(6) 0.0365(13) Uani 1 1 d . . . . .
C20 C 0.9069(5) 0.3811(2) 0.7387(7) 0.0449(15) Uani 1 1 d . . . . .
H20A H 0.9247 0.3622 0.6624 0.054 Uiso 1 1 calc R U . . .
C21 C 0.8753(5) 0.43025(19) 0.7232(6) 0.0381(13) Uani 1 1 d . . . . .
H21A H 0.8694 0.4442 0.6369 0.046 Uiso 1 1 calc R U . . .
C22 C 0.9276(4) 0.30316(18) 0.8749(7) 0.0398(14) Uani 1 1 d . . . . .
C23 C 0.8784(4) 0.27621(19) 0.9738(7) 0.0430(14) Uani 1 1 d . . . . .
H23A H 0.8443 0.2938 1.0424 0.052 Uiso 1 1 calc R U . . .
C24 C 0.9803(4) 0.27581(18) 0.7828(7) 0.0437(14) Uani 1 1 d . . . . .
H24A H 1.0178 0.2931 0.7171 0.052 Uiso 1 1 calc R U . . .
C1S C 0.7920(15) 0.2500 0.4535(18) 0.093(5) Uiso 0.74 2 d DS . P . .
C1SA C 0.710(3) 0.2500 0.463(2) 0.091(15) Uiso 0.26 2 d DS . P . .
Cl1 Cl 0.7718(2) 0.19647(8) 0.5377(4) 0.0742(9) Uani 0.6667 1 d D . P . .
Cl2 Cl 0.7387(4) 0.2500 0.2913(6) 0.0851(14) Uani 0.6666 2 d DS T P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.400(7) . ?
C1 C2 1.400(7) . ?
C1 C7 1.501(6) . ?
C2 C3 1.374(8) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(9) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.383(7) . ?
C5 H5A 0.9500 . ?
C6 C16 1.505(7) . ?
C7 C12 1.387(9) . ?
C7 C8 1.391(9) . ?
C8 C9 1.381(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.392(9) . ?
C10 C13 1.487(7) . ?
C11 C12 1.383(8) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.364(10) . ?
C13 C15 1.399(11) . ?
C14 C14 1.381(11) 4 ?
C14 H14A 0.9500 . ?
C15 C15 1.390(13) 4 ?
C15 H15A 0.9500 . ?
C16 C17 1.382(9) . ?
C16 C21 1.403(8) . ?
C17 C18 1.395(7) . ?
C17 H17A 0.9500 . ?
C18 C19 1.396(8) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(9) . ?
C19 C22 1.488(7) . ?
C20 C21 1.381(8) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C24 1.373(9) . ?
C22 C23 1.393(9) . ?
C23 C23 1.394(10) 4 ?
C23 H23A 0.9500 . ?
C24 C24 1.373(9) 4 ?
C24 H24A 0.9500 . ?
C1S C1SA 1.10(4) . ?
C1S Cl1 1.680(10) . ?
C1S Cl1 1.680(10) 4 ?
C1S Cl2 1.784(17) . ?
C1SA Cl2 1.77(2) . ?
C1SA Cl1 1.81(2) . ?
C1SA Cl1 1.81(2) 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 119.1(5) . . ?
C6 C1 C7 118.5(4) . . ?
C2 C1 C7 122.3(5) . . ?
C3 C2 C1 120.8(5) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 120.0(5) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C5 C6 C1 119.8(5) . . ?
C5 C6 C16 121.9(5) . . ?
C1 C6 C16 118.3(4) . . ?
C12 C7 C8 118.6(4) . . ?
C12 C7 C1 118.2(5) . . ?
C8 C7 C1 122.8(5) . . ?
C9 C8 C7 119.9(6) . . ?
C9 C8 H8A 120.1 . . ?
C7 C8 H8A 120.1 . . ?
C8 C9 C10 122.0(6) . . ?
C8 C9 H9A 119.0 . . ?
C10 C9 H9A 119.0 . . ?
C9 C10 C11 117.3(5) . . ?
C9 C10 C13 123.5(6) . . ?
C11 C10 C13 118.8(6) . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C7 120.5(6) . . ?
C11 C12 H12A 119.7 . . ?
C7 C12 H12A 119.7 . . ?
C14 C13 C15 116.2(6) . . ?
C14 C13 C10 125.9(6) . . ?
C15 C13 C10 117.9(6) . . ?
C13 C14 C14 122.3(4) . 4 ?
C13 C14 H14A 118.8 . . ?
C14 C14 H14A 118.8 4 . ?
C15 C15 C13 121.2(4) 4 . ?
C15 C15 H15A 119.4 4 . ?
C13 C15 H15A 119.4 . . ?
C17 C16 C21 118.3(5) . . ?
C17 C16 C6 122.7(5) . . ?
C21 C16 C6 118.6(5) . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17A 119.5 . . ?
C18 C17 H17A 119.5 . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 117.2(5) . . ?
C20 C19 C22 120.5(5) . . ?
C18 C19 C22 122.1(6) . . ?
C21 C20 C19 122.0(5) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C16 120.1(5) . . ?
C20 C21 H21A 120.0 . . ?
C16 C21 H21A 120.0 . . ?
C24 C22 C23 116.9(5) . . ?
C24 C22 C19 122.3(6) . . ?
C23 C22 C19 120.4(5) . . ?
C22 C23 C23 121.0(3) . 4 ?
C22 C23 H23A 119.5 . . ?
C23 C23 H23A 119.5 4 . ?
C22 C24 C24 122.0(3) . 4 ?
C22 C24 H24A 119.0 . . ?
C24 C24 H24A 119.0 4 . ?
C1SA C1S Cl1 78.4(10) . . ?
C1SA C1S Cl1 78.4(10) . 4 ?
Cl1 C1S Cl1 115.9(11) . 4 ?
C1SA C1S Cl2 71.3(15) . . ?
Cl1 C1S Cl2 113.6(7) . . ?
Cl1 C1S Cl2 113.6(7) 4 . ?
C1S C1SA Cl2 72.6(17) . . ?
C1S C1SA Cl1 65.1(13) . . ?
Cl2 C1SA Cl1 108.0(13) . . ?
C1S C1SA Cl1 65.1(13) . 4 ?
Cl2 C1SA Cl1 108.0(13) . 4 ?
Cl1 C1SA Cl1 103.5(16) . 4 ?
C1S Cl1 C1SA 36.5(13) . . ?
C1SA Cl2 C1S 36.1(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 1.2(9) . . . . ?
C7 C1 C2 C3 178.1(6) . . . . ?
C1 C2 C3 C4 -2.3(10) . . . . ?
C2 C3 C4 C5 1.1(9) . . . . ?
C3 C4 C5 C6 1.2(9) . . . . ?
C4 C5 C6 C1 -2.2(8) . . . . ?
C4 C5 C6 C16 178.0(6) . . . . ?
C2 C1 C6 C5 1.1(7) . . . . ?
C7 C1 C6 C5 -175.9(6) . . . . ?
C2 C1 C6 C16 -179.2(6) . . . . ?
C7 C1 C6 C16 3.8(7) . . . . ?
C6 C1 C7 C12 70.4(6) . . . . ?
C2 C1 C7 C12 -106.5(6) . . . . ?
C6 C1 C7 C8 -102.5(6) . . . . ?
C2 C1 C7 C8 80.6(7) . . . . ?
C12 C7 C8 C9 -6.5(8) . . . . ?
C1 C7 C8 C9 166.3(5) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C8 C9 C10 C11 5.1(8) . . . . ?
C8 C9 C10 C13 -167.2(6) . . . . ?
C9 C10 C11 C12 -4.6(8) . . . . ?
C13 C10 C11 C12 168.0(5) . . . . ?
C10 C11 C12 C7 -1.4(9) . . . . ?
C8 C7 C12 C11 7.0(8) . . . . ?
C1 C7 C12 C11 -166.2(5) . . . . ?
C9 C10 C13 C14 -42.3(10) . . . . ?
C11 C10 C13 C14 145.6(7) . . . . ?
C9 C10 C13 C15 137.0(7) . . . . ?
C11 C10 C13 C15 -35.1(9) . . . . ?
C15 C13 C14 C14 -5.2(9) . . . 4 ?
C10 C13 C14 C14 174.0(5) . . . 4 ?
C14 C13 C15 C15 5.2(9) . . . 4 ?
C10 C13 C15 C15 -174.2(4) . . . 4 ?
C5 C6 C16 C17 78.8(7) . . . . ?
C1 C6 C16 C17 -101.0(6) . . . . ?
C5 C6 C16 C21 -108.6(6) . . . . ?
C1 C6 C16 C21 71.7(6) . . . . ?
C21 C16 C17 C18 -4.7(8) . . . . ?
C6 C16 C17 C18 168.0(5) . . . . ?
C16 C17 C18 C19 0.0(9) . . . . ?
C17 C18 C19 C20 5.7(8) . . . . ?
C17 C18 C19 C22 -168.6(5) . . . . ?
C18 C19 C20 C21 -6.8(9) . . . . ?
C22 C19 C20 C21 167.6(5) . . . . ?
C19 C20 C21 C16 2.2(9) . . . . ?
C17 C16 C21 C20 3.7(8) . . . . ?
C6 C16 C21 C20 -169.3(5) . . . . ?
C20 C19 C22 C24 31.8(8) . . . . ?
C18 C19 C22 C24 -154.0(6) . . . . ?
C20 C19 C22 C23 -141.4(6) . . . . ?
C18 C19 C22 C23 32.7(8) . . . . ?
C24 C22 C23 C23 -3.6(7) . . . 4 ?
C19 C22 C23 C23 170.0(4) . . . 4 ?
C23 C22 C24 C24 3.6(7) . . . 4 ?
C19 C22 C24 C24 -169.8(4) . . . 4 ?
Cl1 C1S C1SA Cl2 -120.1(4) . . . . ?
Cl1 C1S C1SA Cl2 120.1(4) 4 . . . ?
Cl1 C1S C1SA Cl1 -119.9(9) 4 . . . ?
Cl2 C1S C1SA Cl1 120.1(4) . . . . ?
Cl1 C1S C1SA Cl1 119.9(9) . . . 4 ?
Cl2 C1S C1SA Cl1 -120.1(4) . . . 4 ?
Cl1 C1S Cl1 C1SA 70.8(16) 4 . . . ?
Cl2 C1S Cl1 C1SA -63.4(14) . . . . ?
Cl2 C1SA Cl1 C1S 60.3(16) . . . . ?
Cl1 C1SA Cl1 C1S -54.0(15) 4 . . . ?
Cl1 C1SA Cl2 C1S -55.6(14) . . . . ?
Cl1 C1SA Cl2 C1S 55.6(14) 4 . . . ?
Cl1 C1S Cl2 C1SA 67.7(10) . . . . ?
Cl1 C1S Cl2 C1SA -67.7(10) 4 . . . ?

_refine_diff_density_max         0.973
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4



