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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6cpp@12cpp
_database_code_depnum_ccdc_archive 'CCDC 2013130'
loop_
_audit_author_name
_audit_author_address
'Fupin Liu'
;Leibniz Institute for Solid State and Materials Research, Dresden
Germany
;
_audit_update_record             
;
2020-06-30 deposited with the CCDC.	2021-01-28 downloaded from the CCDC.
;
_vrf_PLAT084_6cpp@12cpp          
;
PROBLEM: high wR2 value
RESPONSE: This is caused by the very poor data quality, however, 
the structure is still reliable.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ;6cpp@12cpp;
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H38 Cl2'
_chemical_formula_sum            'C55 H38 Cl2'
_chemical_formula_weight         769.75

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   6.2639(6)
_cell_length_b                   22.294(2)
_cell_length_c                   30.280(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.509(10)
_cell_angle_gamma                90
_cell_volume                     4209.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    37411
_cell_measurement_theta_min      3.398
_cell_measurement_theta_max      27.484

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_F_000             1608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.191
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.994
_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      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37411
_diffrn_reflns_av_unetI/netI     0.2773
_diffrn_reflns_av_R_equivalents  0.2142
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9593
_reflns_number_gt                2971
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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    'SHELXT 2014/5 (Sheldrick, 2014)'
_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)+(0.1571P)²+2.6101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9593
_refine_ls_number_parameters     515
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.3507
_refine_ls_R_factor_gt           0.1876
_refine_ls_wR_factor_ref         0.4620
_refine_ls_wR_factor_gt          0.3752
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.063
_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 0.6367(16) 1.0671(7) 0.1261(3) 0.103(4) Uani 1 1 d . U . . .
C2 C 0.4847(19) 1.0329(7) 0.1470(4) 0.120(4) Uani 1 1 d . U . . .
H2 H 0.377472 1.053531 0.161154 0.145 Uiso 1 1 calc R U . . .
C3 C 0.4848(18) 0.9705(7) 0.1477(3) 0.113(4) Uani 1 1 d . U . . .
H3 H 0.380473 0.949494 0.162463 0.135 Uiso 1 1 calc R U . . .
C4 C 0.6398(17) 0.9386(7) 0.1265(4) 0.111(4) Uani 1 1 d . U . . .
C5 C 0.8197(15) 0.9714(6) 0.1160(3) 0.100(4) Uani 1 1 d . U . . .
H5 H 0.947439 0.951081 0.110212 0.120 Uiso 1 1 calc R U . . .
C6 C 0.8106(17) 1.0316(7) 0.1141(4) 0.107(4) Uani 1 1 d . U . . .
H6 H 0.929576 1.052061 0.103851 0.129 Uiso 1 1 calc R U . . .
C7 C 0.5961(17) 0.8806(6) 0.1062(5) 0.116(4) Uani 1 1 d . U . . .
C8 C 0.3897(18) 0.8686(5) 0.0862(5) 0.118(4) Uani 1 1 d . U . . .
H8 H 0.271444 0.884605 0.099683 0.142 Uiso 1 1 calc R U . . .
C9 C 0.3477(19) 0.8358(5) 0.0490(5) 0.122(4) Uani 1 1 d . U . . .
H9 H 0.203389 0.827203 0.038226 0.146 Uiso 1 1 calc R U . . .
C10 C 0.5205(19) 0.8138(5) 0.0254(6) 0.122(4) Uani 1 1 d . U . . .
C11 C 0.715(2) 0.8125(5) 0.0517(6) 0.128(5) Uani 1 1 d . U . . .
H11 H 0.823398 0.787178 0.042139 0.154 Uiso 1 1 calc R U . . .
C12 C 0.763(2) 0.8436(6) 0.0892(5) 0.126(5) Uani 1 1 d . U . . .
H12 H 0.903129 0.841664 0.104417 0.152 Uiso 1 1 calc R U . . .
C13 C 0.491(2) 0.8129(5) -0.0229(7) 0.133(4) Uani 1 1 d . U . . .
C14 C 0.297(2) 0.8103(5) -0.0474(6) 0.133(5) Uani 1 1 d . U . . .
H14 H 0.188026 0.785669 -0.037102 0.160 Uiso 1 1 calc R U . . .
C15 C 0.2514(18) 0.8407(6) -0.0853(5) 0.114(4) Uani 1 1 d . U . . .
H15 H 0.113024 0.838002 -0.101006 0.137 Uiso 1 1 calc R U . . .
C16 C 0.415(2) 0.8773(7) -0.1019(5) 0.124(4) Uani 1 1 d . U . . .
C17 C 0.620(2) 0.8676(6) -0.0831(5) 0.124(4) Uani 1 1 d . U . . .
H17 H 0.735194 0.882245 -0.098231 0.149 Uiso 1 1 calc R U . . .
C18 C 0.667(2) 0.8388(6) -0.0446(6) 0.141(5) Uani 1 1 d . U . . .
H18 H 0.810998 0.835401 -0.031780 0.169 Uiso 1 1 calc R U . . .
C19 C 0.5142(16) 0.8716(5) 0.4668(5) 0.108(4) Uani 1 1 d . U . . .
C20 C 0.7164(18) 0.8472(5) 0.4628(5) 0.117(4) Uani 1 1 d . U . . .
H20 H 0.818404 0.843482 0.487941 0.141 Uiso 1 1 calc R U . . .
C21 C 0.7642(18) 0.8289(6) 0.4223(5) 0.116(4) Uani 1 1 d . U . . .
H21 H 0.906172 0.815275 0.419650 0.139 Uiso 1 1 calc R U . . .
C22 C 0.6174(18) 0.8284(6) 0.3832(5) 0.110(4) Uani 1 1 d . U . . .
C23 C 0.4185(19) 0.8570(5) 0.3897(5) 0.116(4) Uani 1 1 d . U . . .
H23 H 0.315611 0.862022 0.364847 0.140 Uiso 1 1 calc R U . . .
C24 C 0.3699(18) 0.8774(5) 0.4297(5) 0.114(4) Uani 1 1 d . U . . .
H24 H 0.234903 0.895895 0.432194 0.136 Uiso 1 1 calc R U . . .
C25 C 0.6504(17) 0.7913(5) 0.3450(5) 0.108(4) Uani 1 1 d . U . . .
C26 C 0.848(2) 0.7882(7) 0.3272(5) 0.126(5) Uani 1 1 d . U . . .
H26 H 0.953496 0.817726 0.335200 0.151 Uiso 1 1 calc R U . . .
C27 C 0.8903(19) 0.7444(6) 0.2992(5) 0.118(5) Uani 1 1 d . U . . .
H27 H 1.028438 0.742805 0.288709 0.142 Uiso 1 1 calc R U . . .
C28 C 0.7355(15) 0.7002(6) 0.2844(4) 0.102(4) Uani 1 1 d . U . . .
C29 C 0.5316(17) 0.7065(6) 0.2992(4) 0.105(4) Uani 1 1 d . U . . .
H29 H 0.420324 0.679465 0.288965 0.126 Uiso 1 1 calc R U . . .
C30 C 0.4908(16) 0.7513(5) 0.3284(4) 0.107(4) Uani 1 1 d . U . . .
H30 H 0.350529 0.755157 0.337537 0.129 Uiso 1 1 calc R U . . .
C31 C 0.7836(14) 0.6434(6) 0.2629(4) 0.097(3) Uani 1 1 d . U . . .
C32 C 0.9715(14) 0.6133(6) 0.2748(4) 0.103(4) Uani 1 1 d . U . . .
H32 H 1.089123 0.634804 0.289237 0.123 Uiso 1 1 calc R U . . .
C33 C 0.9961(14) 0.5520(6) 0.2664(3) 0.097(3) Uani 1 1 d . U . . .
H33 H 1.124555 0.532036 0.277185 0.117 Uiso 1 1 calc R U . . .
C34 C 0.8304(13) 0.5197(6) 0.2418(3) 0.084(3) Uani 1 1 d . U . . .
C35 C 0.6549(16) 0.5522(6) 0.2263(3) 0.102(4) Uani 1 1 d . U . . .
H35 H 0.542733 0.531896 0.209007 0.123 Uiso 1 1 calc R U . . .
C36 C 0.6293(15) 0.6125(6) 0.2341(4) 0.105(4) Uani 1 1 d . U . . .
H36 H 0.508598 0.633273 0.220236 0.126 Uiso 1 1 calc R U . . .
C37 C 0.8293(14) 0.4548(6) 0.2450(3) 0.081(3) Uani 1 1 d . U . . .
C38 C 0.9975(15) 0.4226(6) 0.2660(3) 0.091(3) Uani 1 1 d . U . . .
H38 H 1.133125 0.441495 0.272037 0.109 Uiso 1 1 calc R U . . .
C39 C 0.9732(14) 0.3634(6) 0.2786(3) 0.089(3) Uani 1 1 d . U . . .
H39 H 1.094579 0.342167 0.291742 0.107 Uiso 1 1 calc R U . . .
C40 C 0.7753(13) 0.3339(5) 0.2724(3) 0.075(3) Uani 1 1 d . U . . .
C41 C 0.6156(16) 0.3638(6) 0.2468(3) 0.090(3) Uani 1 1 d . U . . .
H41 H 0.485180 0.343392 0.238140 0.108 Uiso 1 1 calc R U . . .
C42 C 0.6387(16) 0.4225(6) 0.2333(3) 0.098(3) Uani 1 1 d . U . . .
H42 H 0.523860 0.441481 0.215901 0.118 Uiso 1 1 calc R U . . .
C43 C 0.7323(14) 0.2786(5) 0.2972(3) 0.075(3) Uani 1 1 d . U . . .
C44 C 0.8899(16) 0.2368(5) 0.3109(4) 0.092(3) Uani 1 1 d . U . . .
H44 H 1.022674 0.238773 0.298234 0.111 Uiso 1 1 calc R U . . .
C45 C 0.8656(16) 0.1945(5) 0.3406(4) 0.096(4) Uani 1 1 d . U . . .
H45 H 0.979979 0.167631 0.348921 0.116 Uiso 1 1 calc R U . . .
C46 C 0.6676(13) 0.1892(4) 0.3601(4) 0.078(3) Uani 1 1 d . U . . .
C47 C 0.5068(14) 0.2287(4) 0.3443(4) 0.080(3) Uani 1 1 d . U . . .
H47 H 0.370473 0.225867 0.355486 0.095 Uiso 1 1 calc R U . . .
C48 C 0.5374(13) 0.2708(5) 0.3140(3) 0.073(3) Uani 1 1 d . U . . .
H48 H 0.420899 0.295993 0.303646 0.088 Uiso 1 1 calc R U . . .
C49 C 0.6370(15) 0.1560(4) 0.4011(4) 0.092(3) Uani 1 1 d . U . . .
C50 C 0.7934(15) 0.1616(5) 0.4374(5) 0.100(4) Uani 1 1 d . U . . .
H50 H 0.932025 0.176204 0.432876 0.120 Uiso 1 1 calc R U . . .
C51 C 0.7487(15) 0.1463(5) 0.4788(5) 0.105(4) Uani 1 1 d . U . . .
H51 H 0.859565 0.148844 0.502470 0.126 Uiso 1 1 calc R U . . .
C52 C 0.5446(14) 0.1270(5) 0.4880(5) 0.105(4) Uani 1 1 d . U . . .
C53 C 0.3986(17) 0.1140(4) 0.4502(5) 0.103(4) Uani 1 1 d . U . . .
H53 H 0.267084 0.094367 0.454093 0.124 Uiso 1 1 calc R U . . .
C54 C 0.4442(17) 0.1292(4) 0.4092(5) 0.104(4) Uani 1 1 d . U . . .
H54 H 0.340834 0.121355 0.384779 0.125 Uiso 1 1 calc R U . . .
Cl1S Cl 0.1052(7) 0.4938(2) 0.14856(13) 0.200(2) Uani 1 1 d . . . . .
Cl2S Cl 0.0563(9) 0.49620(15) 0.05389(13) 0.1730(19) Uani 1 1 d . . . . .
C1S C 0.2274(17) 0.4921(5) 0.1013(4) 0.105(4) Uani 1 1 d . . . . .
H1SA H 0.311202 0.454474 0.100677 0.126 Uiso 1 1 calc R U . . .
H1SB H 0.329749 0.525954 0.101618 0.126 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.415(16) . ?
C1 C6 1.422(14) . ?
C1 C16 1.460(17) 3_675 ?
C2 C3 1.391(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.406(14) . ?
C4 C7 1.446(17) . ?
C5 C6 1.345(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.401(16) . ?
C7 C12 1.466(17) . ?
C8 C9 1.347(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.438(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(17) . ?
C10 C13 1.46(2) . ?
C11 C12 1.341(18) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.365(18) . ?
C13 C18 1.456(18) . ?
C14 C15 1.338(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.436(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.373(16) . ?
C17 C18 1.339(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.379(15) . ?
C19 C20 1.395(15) . ?
C19 C52 1.450(16) 3_666 ?
C20 C21 1.353(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.427(16) . ?
C21 H21 0.9500 . ?
C22 C23 1.431(16) . ?
C22 C25 1.452(17) . ?
C23 C24 1.354(16) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.395(18) . ?
C25 C30 1.397(14) . ?
C26 C27 1.337(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.424(15) . ?
C27 H27 0.9500 . ?
C28 C29 1.401(15) . ?
C28 C31 1.468(16) . ?
C29 C30 1.374(16) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.373(13) . ?
C31 C36 1.416(15) . ?
C32 C33 1.402(14) . ?
C32 H32 0.9500 . ?
C33 C34 1.414(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(13) . ?
C34 C37 1.450(14) . ?
C35 C36 1.377(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.379(13) . ?
C37 C42 1.409(13) . ?
C38 C39 1.387(14) . ?
C38 H38 0.9500 . ?
C39 C40 1.400(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.378(12) . ?
C40 C43 1.480(13) . ?
C41 C42 1.383(14) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.378(12) . ?
C43 C44 1.392(13) . ?
C44 C45 1.319(14) . ?
C44 H44 0.9500 . ?
C45 C46 1.430(14) . ?
C45 H45 0.9500 . ?
C46 C47 1.387(12) . ?
C46 C49 1.475(14) . ?
C47 C48 1.340(12) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C54 1.390(14) . ?
C49 C50 1.406(13) . ?
C50 C51 1.353(14) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.424(15) . ?
C53 C54 1.346(15) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
Cl1S C1S 1.687(11) . ?
Cl2S C1S 1.710(12) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 112.4(14) . . ?
C2 C1 C16 123.8(12) . 3_675 ?
C6 C1 C16 118.7(11) . 3_675 ?
C3 C2 C1 123.1(14) . . ?
C3 C2 H2 118.4 . . ?
C1 C2 H2 118.4 . . ?
C2 C3 C4 119.8(13) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 116.4(14) . . ?
C5 C4 C7 119.4(13) . . ?
C3 C4 C7 122.3(12) . . ?
C6 C5 C4 119.8(13) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 125.1(13) . . ?
C5 C6 H6 117.5 . . ?
C1 C6 H6 117.5 . . ?
C8 C7 C4 119.0(12) . . ?
C8 C7 C12 113.6(15) . . ?
C4 C7 C12 122.7(12) . . ?
C9 C8 C7 124.4(14) . . ?
C9 C8 H8 117.8 . . ?
C7 C8 H8 117.8 . . ?
C8 C9 C10 120.2(14) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 112.6(16) . . ?
C11 C10 C13 126.4(14) . . ?
C9 C10 C13 118.2(13) . . ?
C12 C11 C10 126.1(15) . . ?
C12 C11 H11 116.9 . . ?
C10 C11 H11 116.9 . . ?
C11 C12 C7 118.5(14) . . ?
C11 C12 H12 120.8 . . ?
C7 C12 H12 120.8 . . ?
C14 C13 C18 116.5(18) . . ?
C14 C13 C10 124.6(15) . . ?
C18 C13 C10 114.8(15) . . ?
C15 C14 C13 123.3(16) . . ?
C15 C14 H14 118.4 . . ?
C13 C14 H14 118.4 . . ?
C14 C15 C16 119.3(14) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
C17 C16 C15 115.8(16) . . ?
C17 C16 C1 119.6(14) . 3_675 ?
C15 C16 C1 122.0(12) . 3_675 ?
C18 C17 C16 123.8(16) . . ?
C18 C17 H17 118.1 . . ?
C16 C17 H17 118.1 . . ?
C17 C18 C13 118.0(16) . . ?
C17 C18 H18 121.0 . . ?
C13 C18 H18 121.0 . . ?
C24 C19 C20 119.6(15) . . ?
C24 C19 C52 124.1(12) . 3_666 ?
C20 C19 C52 114.0(12) . 3_666 ?
C21 C20 C19 118.6(14) . . ?
C21 C20 H20 120.7 . . ?
C19 C20 H20 120.7 . . ?
C20 C21 C22 124.9(14) . . ?
C20 C21 H21 117.5 . . ?
C22 C21 H21 117.5 . . ?
C21 C22 C23 112.5(14) . . ?
C21 C22 C25 122.3(13) . . ?
C23 C22 C25 123.8(13) . . ?
C24 C23 C22 123.1(14) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C19 120.7(14) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C26 C25 C30 117.3(15) . . ?
C26 C25 C22 122.3(12) . . ?
C30 C25 C22 119.9(13) . . ?
C27 C26 C25 121.4(14) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 122.1(14) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 116.4(14) . . ?
C29 C28 C31 117.4(10) . . ?
C27 C28 C31 125.0(11) . . ?
C30 C29 C28 120.6(12) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C25 121.7(13) . . ?
C29 C30 H30 119.2 . . ?
C25 C30 H30 119.2 . . ?
C32 C31 C36 116.1(13) . . ?
C32 C31 C28 120.8(11) . . ?
C36 C31 C28 122.4(10) . . ?
C31 C32 C33 122.4(11) . . ?
C31 C32 H32 118.8 . . ?
C33 C32 H32 118.8 . . ?
C32 C33 C34 120.3(10) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 116.0(12) . . ?
C35 C34 C37 123.0(10) . . ?
C33 C34 C37 118.8(9) . . ?
C34 C35 C36 124.3(11) . . ?
C34 C35 H35 117.8 . . ?
C36 C35 H35 117.8 . . ?
C35 C36 C31 119.8(10) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
C38 C37 C42 116.2(11) . . ?
C38 C37 C34 122.8(10) . . ?
C42 C37 C34 120.2(10) . . ?
C37 C38 C39 121.5(10) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C40 122.0(10) . . ?
C38 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 115.6(11) . . ?
C41 C40 C43 122.0(9) . . ?
C39 C40 C43 121.7(9) . . ?
C40 C41 C42 122.3(11) . . ?
C40 C41 H41 118.9 . . ?
C42 C41 H41 118.9 . . ?
C41 C42 C37 121.3(11) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C48 C43 C44 115.7(11) . . ?
C48 C43 C40 120.2(8) . . ?
C44 C43 C40 123.4(10) . . ?
C45 C44 C43 123.8(11) . . ?
C45 C44 H44 118.1 . . ?
C43 C44 H44 118.1 . . ?
C44 C45 C46 120.1(10) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C47 C46 C45 115.8(11) . . ?
C47 C46 C49 117.4(10) . . ?
C45 C46 C49 125.3(9) . . ?
C48 C47 C46 122.2(10) . . ?
C48 C47 H47 118.9 . . ?
C46 C47 H47 118.9 . . ?
C47 C48 C43 122.1(9) . . ?
C47 C48 H48 118.9 . . ?
C43 C48 H48 118.9 . . ?
C54 C49 C50 117.0(13) . . ?
C54 C49 C46 123.3(10) . . ?
C50 C49 C46 118.5(10) . . ?
C51 C50 C49 120.8(11) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 122.3(12) . . ?
C50 C51 H51 118.8 . . ?
C52 C51 H51 118.8 . . ?
C51 C52 C53 115.5(13) . . ?
C51 C52 C19 120.0(12) . 3_666 ?
C53 C52 C19 124.1(10) . 3_666 ?
C54 C53 C52 121.0(11) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C49 122.3(12) . . ?
C53 C54 H54 118.8 . . ?
C49 C54 H54 118.8 . . ?
Cl1S C1S Cl2S 114.3(6) . . ?
Cl1S C1S H1SA 108.7 . . ?
Cl2S C1S H1SA 108.7 . . ?
Cl1S C1S H1SB 108.7 . . ?
Cl2S C1S H1SB 108.7 . . ?
H1SA C1S H1SB 107.6 . . ?

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 -11.6(16) . . . . ?
C16 C1 C2 C3 142.6(13) 3_675 . . . ?
C1 C2 C3 C4 -0.8(18) . . . . ?
C2 C3 C4 C5 16.4(16) . . . . ?
C2 C3 C4 C7 -147.9(12) . . . . ?
C3 C4 C5 C6 -19.1(16) . . . . ?
C7 C4 C5 C6 145.6(12) . . . . ?
C4 C5 C6 C1 6.4(19) . . . . ?
C2 C1 C6 C5 9.0(16) . . . . ?
C16 C1 C6 C5 -146.7(13) 3_675 . . . ?
C5 C4 C7 C8 -130.0(11) . . . . ?
C3 C4 C7 C8 33.8(17) . . . . ?
C5 C4 C7 C12 24.3(17) . . . . ?
C3 C4 C7 C12 -171.9(10) . . . . ?
C4 C7 C8 C9 143.5(13) . . . . ?
C12 C7 C8 C9 -13.0(16) . . . . ?
C7 C8 C9 C10 -4(2) . . . . ?
C8 C9 C10 C11 19.9(17) . . . . ?
C8 C9 C10 C13 -142.6(13) . . . . ?
C9 C10 C11 C12 -19.8(19) . . . . ?
C13 C10 C11 C12 140.9(16) . . . . ?
C10 C11 C12 C7 3(2) . . . . ?
C8 C7 C12 C11 13.5(16) . . . . ?
C4 C7 C12 C11 -142.1(13) . . . . ?
C11 C10 C13 C14 175.5(12) . . . . ?
C9 C10 C13 C14 -24.8(19) . . . . ?
C11 C10 C13 C18 -28.4(19) . . . . ?
C9 C10 C13 C18 131.3(12) . . . . ?
C18 C13 C14 C15 -14(2) . . . . ?
C10 C13 C14 C15 141.4(15) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C14 C15 C16 C17 14.6(17) . . . . ?
C14 C15 C16 C1 -146.8(13) . . . 3_675 ?
C15 C16 C17 C18 -17.2(19) . . . . ?
C1 C16 C17 C18 144.6(15) 3_675 . . . ?
C16 C17 C18 C13 4(2) . . . . ?
C14 C13 C18 C17 12(2) . . . . ?
C10 C13 C18 C17 -146.3(14) . . . . ?
C24 C19 C20 C21 -1.0(17) . . . . ?
C52 C19 C20 C21 162.5(11) 3_666 . . . ?
C19 C20 C21 C22 -4.9(19) . . . . ?
C20 C21 C22 C23 7.8(17) . . . . ?
C20 C21 C22 C25 -159.3(12) . . . . ?
C21 C22 C23 C24 -5.5(16) . . . . ?
C25 C22 C23 C24 161.4(12) . . . . ?
C22 C23 C24 C19 0.4(19) . . . . ?
C20 C19 C24 C23 3.1(17) . . . . ?
C52 C19 C24 C23 -158.6(12) 3_666 . . . ?
C21 C22 C25 C26 -46.8(16) . . . . ?
C23 C22 C25 C26 147.6(10) . . . . ?
C21 C22 C25 C30 124.9(11) . . . . ?
C23 C22 C25 C30 -40.8(16) . . . . ?
C30 C25 C26 C27 -7.4(18) . . . . ?
C22 C25 C26 C27 164.5(12) . . . . ?
C25 C26 C27 C28 3(2) . . . . ?
C26 C27 C28 C29 2.9(17) . . . . ?
C26 C27 C28 C31 -164.3(12) . . . . ?
C27 C28 C29 C30 -3.6(14) . . . . ?
C31 C28 C29 C30 164.7(10) . . . . ?
C28 C29 C30 C25 -1.2(16) . . . . ?
C26 C25 C30 C29 6.7(16) . . . . ?
C22 C25 C30 C29 -165.4(11) . . . . ?
C29 C28 C31 C32 -132.4(9) . . . . ?
C27 C28 C31 C32 34.7(15) . . . . ?
C29 C28 C31 C36 38.0(13) . . . . ?
C27 C28 C31 C36 -154.9(9) . . . . ?
C36 C31 C32 C33 -11.8(14) . . . . ?
C28 C31 C32 C33 159.2(10) . . . . ?
C31 C32 C33 C34 5.0(16) . . . . ?
C32 C33 C34 C35 2.1(14) . . . . ?
C32 C33 C34 C37 -161.3(9) . . . . ?
C33 C34 C35 C36 -1.7(15) . . . . ?
C37 C34 C35 C36 160.9(10) . . . . ?
C34 C35 C36 C31 -5.4(17) . . . . ?
C32 C31 C36 C35 11.9(14) . . . . ?
C28 C31 C36 C35 -158.9(10) . . . . ?
C35 C34 C37 C38 -171.1(9) . . . . ?
C33 C34 C37 C38 -9.0(14) . . . . ?
C35 C34 C37 C42 -2.5(14) . . . . ?
C33 C34 C37 C42 159.7(8) . . . . ?
C42 C37 C38 C39 -5.7(14) . . . . ?
C34 C37 C38 C39 163.3(9) . . . . ?
C37 C38 C39 C40 -2.9(15) . . . . ?
C38 C39 C40 C41 10.2(13) . . . . ?
C38 C39 C40 C43 -161.3(9) . . . . ?
C39 C40 C41 C42 -8.9(13) . . . . ?
C43 C40 C41 C42 162.5(9) . . . . ?
C40 C41 C42 C37 0.5(16) . . . . ?
C38 C37 C42 C41 7.0(14) . . . . ?
C34 C37 C42 C41 -162.4(9) . . . . ?
C41 C40 C43 C48 -32.4(12) . . . . ?
C39 C40 C43 C48 138.5(9) . . . . ?
C41 C40 C43 C44 158.1(8) . . . . ?
C39 C40 C43 C44 -31.1(13) . . . . ?
C48 C43 C44 C45 -4.9(14) . . . . ?
C40 C43 C44 C45 165.1(9) . . . . ?
C43 C44 C45 C46 0.9(16) . . . . ?
C44 C45 C46 C47 2.8(14) . . . . ?
C44 C45 C46 C49 -162.8(10) . . . . ?
C45 C46 C47 C48 -2.4(13) . . . . ?
C49 C46 C47 C48 164.3(9) . . . . ?
C46 C47 C48 C43 -1.7(14) . . . . ?
C44 C43 C48 C47 5.3(13) . . . . ?
C40 C43 C48 C47 -165.1(9) . . . . ?
C47 C46 C49 C54 44.0(13) . . . . ?
C45 C46 C49 C54 -150.6(9) . . . . ?
C47 C46 C49 C50 -122.7(10) . . . . ?
C45 C46 C49 C50 42.7(14) . . . . ?
C54 C49 C50 C51 -5.8(15) . . . . ?
C46 C49 C50 C51 161.8(10) . . . . ?
C49 C50 C51 C52 -2.9(18) . . . . ?
C50 C51 C52 C53 10.9(16) . . . . ?
C50 C51 C52 C19 -161.6(11) . . . 3_666 ?
C51 C52 C53 C54 -10.6(16) . . . . ?
C19 C52 C53 C54 161.4(11) 3_666 . . . ?
C52 C53 C54 C49 2.5(17) . . . . ?
C50 C49 C54 C53 6.0(15) . . . . ?
C46 C49 C54 C53 -161.0(10) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.060



