# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_ta1117
_database_code_depnum_ccdc_archive 'CCDC 1050695'
_audit_update_record             
;
2015-02-20 deposited with the CCDC.
2015-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H18, C2 H2 Cl4'
_chemical_formula_sum            'C82 H20 Cl4'
_chemical_formula_weight         1146.78

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

_cell_length_a                   17.0287(17)
_cell_length_b                   18.1277(17)
_cell_length_c                   29.437(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9086.8(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    26856
_cell_measurement_theta_min      3.0594
_cell_measurement_theta_max      27.5029?

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_F_000             4640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.323
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8968
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Saturn70 CCD (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            71139
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.015
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_full        25.241
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             10374
_reflns_number_gt                9199
_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    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0751P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10374
_refine_ls_number_parameters     775
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1372
_refine_ls_wR_factor_gt          0.1310
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_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
Cl1 Cl 0.86251(3) 0.06714(3) 0.45946(2) 0.02978(13) Uani 1 1 d . . . . .
Cl2 Cl 0.88067(4) 0.24949(3) 0.36754(2) 0.03417(14) Uani 1 1 d . . . . .
Cl3 Cl 0.90395(4) 0.22183(3) 0.47711(2) 0.03699(15) Uani 1 1 d . . . . .
Cl4 Cl 0.99664(3) 0.13756(4) 0.39431(2) 0.03270(14) Uani 1 1 d . . . . .
C5 C 0.89573(13) 0.16095(12) 0.39233(7) 0.0266(4) Uani 1 1 d . . . . .
H1 H 0.8684 0.1236 0.3730 0.032 Uiso 1 1 calc R U . . .
C6 C 0.85848(13) 0.15929(12) 0.43909(7) 0.0265(4) Uani 1 1 d . . . . .
H2 H 0.8020 0.1736 0.4359 0.032 Uiso 1 1 calc R U . . .
C7 C 0.65313(10) 0.21443(10) 0.38924(6) 0.0157(3) Uani 1 1 d . . . . .
C8 C 0.30867(10) 0.16155(10) 0.34230(6) 0.0149(3) Uani 1 1 d . . . . .
C9 C 0.51862(11) 0.06392(11) 0.21920(6) 0.0194(4) Uani 1 1 d . . . . .
C10 C 0.68206(10) 0.14128(11) 0.27760(6) 0.0182(4) Uani 1 1 d . . . . .
C11 C 0.57856(13) 0.38993(12) 0.48320(7) 0.0248(4) Uani 1 1 d . . . . .
H3 H 0.5267 0.3992 0.4937 0.030 Uiso 1 1 calc R U . . .
C12 C 0.43927(12) -0.05865(10) 0.39378(7) 0.0192(4) Uani 1 1 d . . . . .
C13 C 0.61615(10) 0.18282(10) 0.42576(6) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.46342(11) 0.12492(11) 0.22087(6) 0.0184(4) Uani 1 1 d . . . . .
C15 C 0.44095(10) 0.23974(10) 0.26366(6) 0.0151(3) Uani 1 1 d . . . . .
C16 C 0.22627(11) 0.30047(10) 0.36512(6) 0.0172(4) Uani 1 1 d . . . . .
C17 C 0.26279(10) 0.29159(10) 0.31859(6) 0.0175(4) Uani 1 1 d . . . . .
H19 H 0.2254 0.2799 0.2934 0.021 Uiso 1 1 calc R U . . .
C18 C 0.44253(11) -0.00508(10) 0.43035(6) 0.0176(4) Uani 1 1 d . . . . .
C19 C 0.49426(10) 0.25238(9) 0.41067(6) 0.0138(3) Uani 1 1 d . . . . .
C20 C 0.53459(11) 0.20313(10) 0.43770(6) 0.0148(3) Uani 1 1 d . . . . .
C21 C 0.48129(12) -0.08514(10) 0.30155(7) 0.0209(4) Uani 1 1 d . . . . .
C22 C 0.38991(11) 0.05341(10) 0.43122(6) 0.0159(3) Uani 1 1 d . . . . .
C23 C 0.37531(10) 0.17955(10) 0.41582(6) 0.0140(3) Uani 1 1 d . . . . .
C24 C 0.57524(10) 0.26022(10) 0.28148(6) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.49566(11) 0.13855(10) 0.45426(6) 0.0156(3) Uani 1 1 d . . . . .
C26 C 0.59407(11) 0.38059(10) 0.43744(7) 0.0185(4) Uani 1 1 d . . . . .
C27 C 0.47439(10) 0.29529(9) 0.33740(6) 0.0137(3) Uani 1 1 d . . . . .
C28 C 0.49420(10) 0.28132(10) 0.29417(6) 0.0144(3) Uani 1 1 d . . . . .
C29 C 0.36977(10) 0.21431(10) 0.27900(6) 0.0148(3) Uani 1 1 d . . . . .
C30 C 0.15816(12) 0.27140(11) 0.38322(7) 0.0231(4) Uani 1 1 d . . . . .
H4 H 0.1244 0.2410 0.3656 0.028 Uiso 1 1 calc R U . . .
C31 C 0.64355(11) -0.01310(10) 0.39522(7) 0.0197(4) Uani 1 1 d . . . . .
C32 C 0.32087(10) 0.13827(10) 0.38610(6) 0.0144(3) Uani 1 1 d . . . . .
C33 C 0.62405(11) 0.14887(11) 0.24237(6) 0.0185(4) Uani 1 1 d . . . . .
C34 C 0.62121(10) 0.28110(10) 0.36326(6) 0.0153(3) Uani 1 1 d . . . . .
C35 C 0.41657(11) 0.12688(10) 0.44308(6) 0.0150(3) Uani 1 1 d . . . . .
C36 C 0.36267(11) -0.01230(10) 0.28480(7) 0.0193(4) Uani 1 1 d . . . . .
C37 C 0.47897(11) -0.00148(11) 0.23583(6) 0.0203(4) Uani 1 1 d . . . . .
C38 C 0.38322(11) -0.05177(10) 0.35993(7) 0.0185(4) Uani 1 1 d . . . . .
C39 C 0.60057(12) 0.41369(11) 0.36036(7) 0.0222(4) Uani 1 1 d . . . . .
H5 H 0.6169 0.4651 0.3666 0.027 Uiso 1 1 calc R U . . .
H6 H 0.5813 0.4092 0.3287 0.027 Uiso 1 1 calc R U . . .
C40 C 0.63190(10) 0.25404(10) 0.31455(6) 0.0158(3) Uani 1 1 d . . . . .
C41 C 0.69757(10) 0.16748(11) 0.35918(6) 0.0174(4) Uani 1 1 d . . . . .
C42 C 0.52496(11) 0.00710(10) 0.44158(6) 0.0179(4) Uani 1 1 d . . . . .
C43 C 0.32780(10) 0.00883(10) 0.36081(6) 0.0170(4) Uani 1 1 d . . . . .
C44 C 0.34538(10) 0.14135(10) 0.26704(6) 0.0162(3) Uani 1 1 d . . . . .
C45 C 0.53305(10) 0.30237(9) 0.37656(6) 0.0140(3) Uani 1 1 d . . . . .
C46 C 0.40069(12) 0.42737(11) 0.36899(7) 0.0242(4) Uani 1 1 d . . . . .
H7 H 0.4285 0.4384 0.3402 0.029 Uiso 1 1 calc R U . . .
H8 H 0.3663 0.4700 0.3757 0.029 Uiso 1 1 calc R U . . .
C57 C 0.46217(13) 0.42204(11) 0.40680(8) 0.0253(4) Uani 1 1 d . . . . .
H9 H 0.4381 0.3953 0.4326 0.030 Uiso 1 1 calc R U . . .
H10 H 0.4737 0.4727 0.4174 0.030 Uiso 1 1 calc R U . . .
C47 C 0.48866(11) 0.19489(11) 0.23414(6) 0.0170(4) Uani 1 1 d . . . . .
C48 C 0.39901(11) 0.01894(11) 0.24725(6) 0.0188(4) Uani 1 1 d . . . . .
C49 C 0.60106(11) -0.04019(11) 0.27346(7) 0.0213(4) Uani 1 1 d . . . . .
C50 C 0.69165(11) 0.06304(11) 0.28706(7) 0.0198(4) Uani 1 1 d . . . . .
C51 C 0.41365(10) 0.24202(9) 0.39988(6) 0.0137(3) Uani 1 1 d . . . . .
C52 C 0.57196(11) -0.03881(10) 0.41186(7) 0.0198(4) Uani 1 1 d . . . . .
C53 C 0.66562(11) 0.35677(10) 0.37181(7) 0.0195(4) Uani 1 1 d . . . . .
H20 H 0.7162 0.3631 0.3550 0.023 Uiso 1 1 calc R U . . .
C54 C 0.34816(11) 0.36005(10) 0.36092(7) 0.0191(4) Uani 1 1 d . . . . .
C55 C 0.53958(12) -0.09242(10) 0.33724(7) 0.0210(4) Uani 1 1 d . . . . .
C56 C 0.73247(12) 0.35889(11) 0.45260(7) 0.0251(4) Uani 1 1 d . . . . .
H11 H 0.7839 0.3475 0.4423 0.030 Uiso 1 1 calc R U . . .
C58 C 0.51891(12) -0.05262(11) 0.26242(7) 0.0206(4) Uani 1 1 d . . . . .
C59 C 0.66464(11) -0.02626(11) 0.34817(7) 0.0210(4) Uani 1 1 d . . . . .
C60 C 0.14063(13) 0.28829(12) 0.42849(8) 0.0304(5) Uani 1 1 d . . . . .
H12 H 0.0943 0.2691 0.4420 0.036 Uiso 1 1 calc R U . . .
C61 C 0.71681(13) 0.36964(13) 0.49861(8) 0.0312(5) Uani 1 1 d . . . . .
H13 H 0.7584 0.3662 0.5200 0.037 Uiso 1 1 calc R U . . .
C62 C 0.54122(11) 0.38416(10) 0.39561(6) 0.0177(4) Uani 1 1 d . . . . .
C63 C 0.51912(12) -0.07929(10) 0.38233(7) 0.0202(4) Uani 1 1 d . . . . .
C64 C 0.30752(11) 0.36367(10) 0.31383(7) 0.0212(4) Uani 1 1 d . . . . .
H14 H 0.2722 0.4068 0.3108 0.025 Uiso 1 1 calc R U . . .
H15 H 0.3455 0.3628 0.2884 0.025 Uiso 1 1 calc R U . . .
C65 C 0.33369(10) 0.23649(10) 0.32436(6) 0.0142(3) Uani 1 1 d . . . . .
C66 C 0.68463(10) 0.19263(10) 0.31305(6) 0.0173(4) Uani 1 1 d . . . . .
C67 C 0.40449(11) -0.06528(10) 0.31275(7) 0.0199(4) Uani 1 1 d . . . . .
C68 C 0.27747(11) 0.34366(11) 0.39077(7) 0.0198(4) Uani 1 1 d . . . . .
C69 C 0.26039(13) 0.36091(13) 0.43537(7) 0.0278(4) Uani 1 1 d . . . . .
H16 H 0.2947 0.3907 0.4530 0.033 Uiso 1 1 calc R U . . .
C70 C 0.33109(10) 0.06067(10) 0.39593(6) 0.0154(3) Uani 1 1 d . . . . .
C71 C 0.67038(11) 0.36541(10) 0.42254(7) 0.0194(4) Uani 1 1 d . . . . .
C72 C 0.70781(10) 0.09241(11) 0.36822(7) 0.0189(4) Uani 1 1 d . . . . .
C73 C 0.70454(10) 0.03918(11) 0.33124(7) 0.0199(4) Uani 1 1 d . . . . .
C74 C 0.62477(11) 0.10475(10) 0.43542(6) 0.0173(4) Uani 1 1 d . . . . .
C75 C 0.63914(11) 0.02263(11) 0.25736(7) 0.0208(4) Uani 1 1 d . . . . .
C76 C 0.38990(11) 0.09719(11) 0.23777(6) 0.0177(4) Uani 1 1 d . . . . .
C77 C 0.59740(11) 0.07562(11) 0.22964(6) 0.0201(4) Uani 1 1 d . . . . .
C78 C 0.39250(10) 0.28242(9) 0.35630(6) 0.0138(3) Uani 1 1 d . . . . .
C79 C 0.30739(10) 0.10852(10) 0.30628(6) 0.0157(3) Uani 1 1 d . . . . .
C80 C 0.61373(12) -0.06511(10) 0.31962(7) 0.0215(4) Uani 1 1 d . . . . .
C81 C 0.55048(11) 0.07733(10) 0.45300(6) 0.0169(3) Uani 1 1 d . . . . .
C82 C 0.57076(11) 0.20730(10) 0.24500(6) 0.0165(3) Uani 1 1 d . . . . .
C83 C 0.64161(14) 0.38528(13) 0.51361(7) 0.0312(5) Uani 1 1 d . . . . .
H17 H 0.6326 0.3930 0.5451 0.037 Uiso 1 1 calc R U . . .
C84 C 0.31539(10) 0.03345(10) 0.31496(6) 0.0171(4) Uani 1 1 d . . . . .
C1 C 0.67021(11) 0.06010(11) 0.40744(7) 0.0188(4) Uani 1 1 d . . . . .
C85 C 0.19063(14) 0.33291(14) 0.45379(8) 0.0341(5) Uani 1 1 d . . . . .
H18 H 0.1772 0.3447 0.4843 0.041 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C6 1.776(2) . ?
Cl2 C5 1.782(2) . ?
Cl3 C6 1.771(2) . ?
Cl4 C5 1.771(2) . ?
C5 C6 1.516(3) . ?
C5 H1 1.0000 . ?
C6 H2 1.0000 . ?
C7 C13 1.371(3) . ?
C7 C41 1.442(3) . ?
C7 C34 1.530(2) . ?
C8 C32 1.373(3) . ?
C8 C79 1.431(2) . ?
C8 C65 1.519(2) . ?
C9 C77 1.393(3) . ?
C9 C37 1.449(3) . ?
C9 C14 1.452(3) . ?
C10 C66 1.399(3) . ?
C10 C33 1.439(3) . ?
C10 C50 1.455(3) . ?
C11 C26 1.383(3) . ?
C11 C83 1.400(3) . ?
C11 H3 0.9500 . ?
C12 C38 1.385(3) . ?
C12 C63 1.450(3) . ?
C12 C18 1.451(3) . ?
C13 C74 1.451(3) . ?
C13 C20 1.479(2) . ?
C14 C47 1.395(3) . ?
C14 C76 1.438(3) . ?
C15 C29 1.373(3) . ?
C15 C47 1.441(3) . ?
C15 C28 1.482(2) . ?
C16 C30 1.381(3) . ?
C16 C68 1.394(3) . ?
C16 C17 1.513(3) . ?
C17 C64 1.519(3) . ?
C17 C65 1.576(2) . ?
C17 H19 1.0000 . ?
C18 C22 1.388(3) . ?
C18 C42 1.459(3) . ?
C19 C20 1.379(2) . ?
C19 C51 1.421(2) . ?
C19 C45 1.505(2) . ?
C20 C25 1.431(2) . ?
C21 C67 1.396(3) . ?
C21 C58 1.444(3) . ?
C21 C55 1.451(3) . ?
C22 C70 1.449(3) . ?
C22 C35 1.450(2) . ?
C23 C51 1.389(2) . ?
C23 C35 1.432(2) . ?
C23 C32 1.478(2) . ?
C24 C40 1.375(3) . ?
C24 C82 1.442(3) . ?
C24 C28 1.480(2) . ?
C25 C35 1.402(3) . ?
C25 C81 1.451(3) . ?
C26 C71 1.399(3) . ?
C26 C62 1.527(3) . ?
C27 C28 1.341(2) . ?
C27 C78 1.519(2) . ?
C27 C45 1.531(2) . ?
C29 C44 1.430(3) . ?
C29 C65 1.524(2) . ?
C30 C60 1.399(3) . ?
C30 H4 0.9500 . ?
C31 C52 1.394(3) . ?
C31 C1 1.448(3) . ?
C31 C59 1.451(3) . ?
C32 C70 1.447(2) . ?
C33 C82 1.397(3) . ?
C33 C77 1.452(3) . ?
C34 C40 1.526(2) . ?
C34 C53 1.586(2) . ?
C34 C45 1.598(2) . ?
C36 C48 1.388(3) . ?
C36 C67 1.451(3) . ?
C36 C84 1.457(3) . ?
C37 C58 1.391(3) . ?
C37 C48 1.451(3) . ?
C38 C43 1.449(3) . ?
C38 C67 1.456(3) . ?
C39 C62 1.544(3) . ?
C39 C53 1.551(3) . ?
C39 H5 0.9900 . ?
C39 H6 0.9900 . ?
C40 C66 1.431(3) . ?
C41 C72 1.398(3) . ?
C41 C66 1.449(3) . ?
C42 C81 1.387(3) . ?
C42 C52 1.449(3) . ?
C43 C70 1.398(3) . ?
C43 C84 1.437(3) . ?
C44 C76 1.399(3) . ?
C44 C79 1.452(3) . ?
C45 C62 1.591(2) . ?
C46 C57 1.531(3) . ?
C46 C54 1.532(3) . ?
C46 H7 0.9900 . ?
C46 H8 0.9900 . ?
C57 C62 1.547(3) . ?
C57 H9 0.9900 . ?
C57 H10 0.9900 . ?
C47 C82 1.452(3) . ?
C48 C76 1.454(3) . ?
C49 C75 1.394(3) . ?
C49 C80 1.448(3) . ?
C49 C58 1.454(3) . ?
C50 C73 1.388(3) . ?
C50 C75 1.449(3) . ?
C51 C78 1.520(2) . ?
C52 C63 1.450(3) . ?
C53 C71 1.504(3) . ?
C53 H20 1.0000 . ?
C54 C68 1.520(3) . ?
C54 C64 1.551(3) . ?
C54 C78 1.603(2) . ?
C55 C63 1.393(3) . ?
C55 C80 1.452(3) . ?
C56 C71 1.384(3) . ?
C56 C61 1.394(3) . ?
C56 H11 0.9500 . ?
C59 C80 1.398(3) . ?
C59 C73 1.455(3) . ?
C60 C85 1.391(4) . ?
C60 H12 0.9500 . ?
C61 C83 1.384(3) . ?
C61 H13 0.9500 . ?
C64 H14 0.9900 . ?
C64 H15 0.9900 . ?
C65 C78 1.606(2) . ?
C68 C69 1.381(3) . ?
C69 C85 1.401(3) . ?
C69 H16 0.9500 . ?
C72 C1 1.444(3) . ?
C72 C73 1.456(3) . ?
C74 C1 1.390(3) . ?
C74 C81 1.454(3) . ?
C75 C77 1.447(3) . ?
C79 C84 1.391(3) . ?
C83 H17 0.9500 . ?
C85 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C5 Cl4 111.81(15) . . ?
C6 C5 Cl2 109.24(15) . . ?
Cl4 C5 Cl2 111.64(12) . . ?
C6 C5 H1 108.0 . . ?
Cl4 C5 H1 108.0 . . ?
Cl2 C5 H1 108.0 . . ?
C5 C6 Cl3 112.22(15) . . ?
C5 C6 Cl1 108.00(15) . . ?
Cl3 C6 Cl1 111.82(12) . . ?
C5 C6 H2 108.2 . . ?
Cl3 C6 H2 108.2 . . ?
Cl1 C6 H2 108.2 . . ?
C13 C7 C41 118.39(17) . . ?
C13 C7 C34 123.96(16) . . ?
C41 C7 C34 110.24(16) . . ?
C32 C8 C79 119.45(16) . . ?
C32 C8 C65 124.02(16) . . ?
C79 C8 C65 110.33(15) . . ?
C77 C9 C37 119.92(18) . . ?
C77 C9 C14 120.02(18) . . ?
C37 C9 C14 108.05(16) . . ?
C66 C10 C33 119.70(17) . . ?
C66 C10 C50 120.16(17) . . ?
C33 C10 C50 107.95(17) . . ?
C26 C11 C83 118.0(2) . . ?
C26 C11 H3 121.0 . . ?
C83 C11 H3 121.0 . . ?
C38 C12 C63 120.14(18) . . ?
C38 C12 C18 119.98(17) . . ?
C63 C12 C18 108.01(17) . . ?
C7 C13 C74 120.98(17) . . ?
C7 C13 C20 120.89(16) . . ?
C74 C13 C20 106.93(15) . . ?
C47 C14 C76 119.30(17) . . ?
C47 C14 C9 120.16(17) . . ?
C76 C14 C9 108.01(17) . . ?
C29 C15 C47 120.43(17) . . ?
C29 C15 C28 120.77(16) . . ?
C47 C15 C28 107.90(15) . . ?
C30 C16 C68 122.06(18) . . ?
C30 C16 C17 130.84(18) . . ?
C68 C16 C17 107.04(16) . . ?
C16 C17 C64 101.43(15) . . ?
C16 C17 C65 106.55(14) . . ?
C64 C17 C65 99.85(14) . . ?
C16 C17 H19 115.6 . . ?
C64 C17 H19 115.6 . . ?
C65 C17 H19 115.6 . . ?
C22 C18 C12 120.01(17) . . ?
C22 C18 C42 120.08(16) . . ?
C12 C18 C42 107.83(16) . . ?
C20 C19 C51 121.63(16) . . ?
C20 C19 C45 123.78(16) . . ?
C51 C19 C45 110.74(15) . . ?
C19 C20 C25 119.70(16) . . ?
C19 C20 C13 119.46(16) . . ?
C25 C20 C13 108.19(15) . . ?
C67 C21 C58 119.93(18) . . ?
C67 C21 C55 119.55(18) . . ?
C58 C21 C55 108.13(17) . . ?
C18 C22 C70 120.15(17) . . ?
C18 C22 C35 120.26(17) . . ?
C70 C22 C35 107.80(15) . . ?
C51 C23 C35 120.17(16) . . ?
C51 C23 C32 120.52(16) . . ?
C35 C23 C32 107.57(15) . . ?
C40 C24 C82 120.67(17) . . ?
C40 C24 C28 119.76(16) . . ?
C82 C24 C28 108.10(15) . . ?
C35 C25 C20 119.23(16) . . ?
C35 C25 C81 119.78(16) . . ?
C20 C25 C81 108.60(16) . . ?
C11 C26 C71 120.45(18) . . ?
C11 C26 C62 131.90(18) . . ?
C71 C26 C62 107.65(17) . . ?
C28 C27 C78 123.33(16) . . ?
C28 C27 C45 124.50(16) . . ?
C78 C27 C45 109.64(14) . . ?
C27 C28 C24 121.54(16) . . ?
C27 C28 C15 121.15(16) . . ?
C24 C28 C15 106.62(15) . . ?
C15 C29 C44 119.07(17) . . ?
C15 C29 C65 123.73(16) . . ?
C44 C29 C65 110.04(15) . . ?
C16 C30 C60 117.6(2) . . ?
C16 C30 H4 121.2 . . ?
C60 C30 H4 121.2 . . ?
C52 C31 C1 119.57(17) . . ?
C52 C31 C59 119.79(18) . . ?
C1 C31 C59 108.07(17) . . ?
C8 C32 C70 120.33(16) . . ?
C8 C32 C23 119.68(16) . . ?
C70 C32 C23 107.37(15) . . ?
C82 C33 C10 118.59(17) . . ?
C82 C33 C77 120.30(17) . . ?
C10 C33 C77 108.25(17) . . ?
C40 C34 C7 99.97(14) . . ?
C40 C34 C53 111.71(14) . . ?
C7 C34 C53 115.75(14) . . ?
C40 C34 C45 114.80(14) . . ?
C7 C34 C45 113.70(14) . . ?
C53 C34 C45 101.56(14) . . ?
C25 C35 C23 120.15(16) . . ?
C25 C35 C22 119.72(16) . . ?
C23 C35 C22 108.90(15) . . ?
C48 C36 C67 120.19(17) . . ?
C48 C36 C84 119.96(18) . . ?
C67 C36 C84 107.60(17) . . ?
C58 C37 C9 120.49(18) . . ?
C58 C37 C48 119.91(18) . . ?
C9 C37 C48 107.87(17) . . ?
C12 C38 C43 120.27(17) . . ?
C12 C38 C67 119.98(17) . . ?
C43 C38 C67 107.87(17) . . ?
C62 C39 C53 95.21(14) . . ?
C62 C39 H5 112.7 . . ?
C53 C39 H5 112.7 . . ?
C62 C39 H6 112.7 . . ?
C53 C39 H6 112.7 . . ?
H5 C39 H6 110.2 . . ?
C24 C40 C66 118.80(17) . . ?
C24 C40 C34 123.72(16) . . ?
C66 C40 C34 110.73(16) . . ?
C72 C41 C7 121.55(17) . . ?
C72 C41 C66 120.25(17) . . ?
C7 C41 C66 108.03(16) . . ?
C81 C42 C52 120.06(17) . . ?
C81 C42 C18 119.69(17) . . ?
C52 C42 C18 107.93(16) . . ?
C70 C43 C84 119.44(17) . . ?
C70 C43 C38 119.80(17) . . ?
C84 C43 C38 108.32(16) . . ?
C76 C44 C29 121.55(17) . . ?
C76 C44 C79 119.79(17) . . ?
C29 C44 C79 108.22(16) . . ?
C19 C45 C27 99.53(13) . . ?
C19 C45 C62 111.35(14) . . ?
C27 C45 C62 113.61(14) . . ?
C19 C45 C34 115.48(14) . . ?
C27 C45 C34 114.10(14) . . ?
C62 C45 C34 103.24(14) . . ?
C57 C46 C54 117.50(17) . . ?
C57 C46 H7 107.9 . . ?
C54 C46 H7 107.9 . . ?
C57 C46 H8 107.9 . . ?
C54 C46 H8 107.9 . . ?
H7 C46 H8 107.2 . . ?
C46 C57 C62 117.92(17) . . ?
C46 C57 H9 107.8 . . ?
C62 C57 H9 107.8 . . ?
C46 C57 H10 107.8 . . ?
C62 C57 H10 107.8 . . ?
H9 C57 H10 107.2 . . ?
C14 C47 C15 120.54(17) . . ?
C14 C47 C82 119.95(17) . . ?
C15 C47 C82 108.83(16) . . ?
C36 C48 C37 119.94(18) . . ?
C36 C48 C76 120.24(17) . . ?
C37 C48 C76 107.73(17) . . ?
C75 C49 C80 120.31(18) . . ?
C75 C49 C58 119.90(18) . . ?
C80 C49 C58 107.74(17) . . ?
C73 C50 C75 120.36(18) . . ?
C73 C50 C10 120.06(17) . . ?
C75 C50 C10 107.94(17) . . ?
C23 C51 C19 119.09(16) . . ?
C23 C51 C78 124.50(16) . . ?
C19 C51 C78 110.72(15) . . ?
C31 C52 C42 120.21(17) . . ?
C31 C52 C63 120.09(18) . . ?
C42 C52 C63 108.04(17) . . ?
C71 C53 C39 100.66(16) . . ?
C71 C53 C34 105.85(15) . . ?
C39 C53 C34 101.56(14) . . ?
C71 C53 H20 115.6 . . ?
C39 C53 H20 115.6 . . ?
C34 C53 H20 115.6 . . ?
C68 C54 C46 121.92(17) . . ?
C68 C54 C64 99.89(15) . . ?
C46 C54 C64 111.44(16) . . ?
C68 C54 C78 104.51(14) . . ?
C46 C54 C78 115.95(15) . . ?
C64 C54 C78 99.88(14) . . ?
C63 C55 C21 120.22(18) . . ?
C63 C55 C80 119.98(18) . . ?
C21 C55 C80 107.76(18) . . ?
C71 C56 C61 117.6(2) . . ?
C71 C56 H11 121.2 . . ?
C61 C56 H11 121.2 . . ?
C37 C58 C21 120.27(17) . . ?
C37 C58 C49 119.53(18) . . ?
C21 C58 C49 108.18(18) . . ?
C80 C59 C31 120.21(18) . . ?
C80 C59 C73 119.65(18) . . ?
C31 C59 C73 107.96(17) . . ?
C85 C60 C30 120.4(2) . . ?
C85 C60 H12 119.8 . . ?
C30 C60 H12 119.8 . . ?
C83 C61 C56 121.0(2) . . ?
C83 C61 H13 119.5 . . ?
C56 C61 H13 119.5 . . ?
C26 C62 C39 99.83(15) . . ?
C26 C62 C57 111.11(16) . . ?
C39 C62 C57 123.98(16) . . ?
C26 C62 C45 107.23(14) . . ?
C39 C62 C45 98.24(14) . . ?
C57 C62 C45 114.38(15) . . ?
C55 C63 C12 120.01(18) . . ?
C55 C63 C52 120.15(18) . . ?
C12 C63 C52 108.18(17) . . ?
C17 C64 C54 96.02(14) . . ?
C17 C64 H14 112.5 . . ?
C54 C64 H14 112.5 . . ?
C17 C64 H15 112.5 . . ?
C54 C64 H15 112.5 . . ?
H14 C64 H15 110.1 . . ?
C8 C65 C29 100.47(14) . . ?
C8 C65 C17 112.93(14) . . ?
C29 C65 C17 112.44(14) . . ?
C8 C65 C78 115.78(14) . . ?
C29 C65 C78 113.47(14) . . ?
C17 C65 C78 102.25(13) . . ?
C10 C66 C40 121.41(17) . . ?
C10 C66 C41 119.62(17) . . ?
C40 C66 C41 108.12(16) . . ?
C21 C67 C36 119.76(18) . . ?
C21 C67 C38 120.11(18) . . ?
C36 C67 C38 107.90(16) . . ?
C69 C68 C16 120.69(19) . . ?
C69 C68 C54 132.26(19) . . ?
C16 C68 C54 106.98(16) . . ?
C68 C69 C85 117.7(2) . . ?
C68 C69 H16 121.2 . . ?
C85 C69 H16 121.2 . . ?
C43 C70 C32 120.07(17) . . ?
C43 C70 C22 119.78(16) . . ?
C32 C70 C22 108.35(15) . . ?
C56 C71 C26 121.75(19) . . ?
C56 C71 C53 131.86(19) . . ?
C26 C71 C53 106.36(16) . . ?
C41 C72 C1 119.45(17) . . ?
C41 C72 C73 119.89(17) . . ?
C1 C72 C73 108.18(17) . . ?
C50 C73 C59 120.06(18) . . ?
C50 C73 C72 120.01(18) . . ?
C59 C73 C72 107.60(17) . . ?
C1 C74 C13 120.53(17) . . ?
C1 C74 C81 119.75(17) . . ?
C13 C74 C81 108.37(16) . . ?
C49 C75 C77 120.38(18) . . ?
C49 C75 C50 119.66(18) . . ?
C77 C75 C50 107.93(17) . . ?
C44 C76 C14 118.99(17) . . ?
C44 C76 C48 119.85(17) . . ?
C14 C76 C48 108.33(16) . . ?
C9 C77 C75 119.78(18) . . ?
C9 C77 C33 119.81(18) . . ?
C75 C77 C33 107.93(17) . . ?
C27 C78 C51 99.53(14) . . ?
C27 C78 C54 109.18(14) . . ?
C51 C78 C54 117.57(15) . . ?
C27 C78 C65 115.95(14) . . ?
C51 C78 C65 113.08(14) . . ?
C54 C78 C65 102.18(13) . . ?
C84 C79 C8 121.28(17) . . ?
C84 C79 C44 120.24(16) . . ?
C8 C79 C44 107.90(15) . . ?
C59 C80 C49 119.95(18) . . ?
C59 C80 C55 119.77(18) . . ?
C49 C80 C55 108.18(17) . . ?
C42 C81 C25 120.46(17) . . ?
C42 C81 C74 120.00(17) . . ?
C25 C81 C74 107.91(16) . . ?
C33 C82 C24 120.75(17) . . ?
C33 C82 C47 119.73(17) . . ?
C24 C82 C47 108.55(16) . . ?
C61 C83 C11 121.2(2) . . ?
C61 C83 H17 119.4 . . ?
C11 C83 H17 119.4 . . ?
C79 C84 C43 119.38(16) . . ?
C79 C84 C36 119.91(17) . . ?
C43 C84 C36 108.31(16) . . ?
C74 C1 C72 118.98(17) . . ?
C74 C1 C31 120.41(17) . . ?
C72 C1 C31 108.19(17) . . ?
C60 C85 C69 121.5(2) . . ?
C60 C85 H18 119.2 . . ?
C69 C85 H18 119.2 . . ?

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
Cl4 C5 C6 Cl3 59.81(19) . . . . ?
Cl2 C5 C6 Cl3 -64.27(18) . . . . ?
Cl4 C5 C6 Cl1 -63.89(17) . . . . ?
Cl2 C5 C6 Cl1 172.03(11) . . . . ?
C41 C7 C13 C74 3.2(3) . . . . ?
C34 C7 C13 C74 150.16(17) . . . . ?
C41 C7 C13 C20 -135.80(17) . . . . ?
C34 C7 C13 C20 11.1(3) . . . . ?
C77 C9 C14 C47 -1.8(3) . . . . ?
C37 C9 C14 C47 140.80(17) . . . . ?
C77 C9 C14 C76 -143.40(18) . . . . ?
C37 C9 C14 C76 -0.8(2) . . . . ?
C30 C16 C17 C64 152.1(2) . . . . ?
C68 C16 C17 C64 -30.81(18) . . . . ?
C30 C16 C17 C65 -103.9(2) . . . . ?
C68 C16 C17 C65 73.20(18) . . . . ?
C38 C12 C18 C22 -0.5(3) . . . . ?
C63 C12 C18 C22 142.33(17) . . . . ?
C38 C12 C18 C42 -143.07(17) . . . . ?
C63 C12 C18 C42 -0.2(2) . . . . ?
C51 C19 C20 C25 2.1(3) . . . . ?
C45 C19 C20 C25 -153.76(16) . . . . ?
C51 C19 C20 C13 139.40(17) . . . . ?
C45 C19 C20 C13 -16.5(3) . . . . ?
C7 C13 C20 C19 2.5(3) . . . . ?
C74 C13 C20 C19 -141.47(17) . . . . ?
C7 C13 C20 C25 144.21(17) . . . . ?
C74 C13 C20 C25 0.21(19) . . . . ?
C12 C18 C22 C70 0.7(3) . . . . ?
C42 C18 C22 C70 138.68(18) . . . . ?
C12 C18 C22 C35 -137.75(18) . . . . ?
C42 C18 C22 C35 0.3(3) . . . . ?
C19 C20 C25 C35 -0.7(3) . . . . ?
C13 C20 C25 C35 -142.29(16) . . . . ?
C19 C20 C25 C81 141.35(17) . . . . ?
C13 C20 C25 C81 -0.22(19) . . . . ?
C83 C11 C26 C71 1.3(3) . . . . ?
C83 C11 C26 C62 -178.0(2) . . . . ?
C78 C27 C28 C24 -150.72(16) . . . . ?
C45 C27 C28 C24 9.4(3) . . . . ?
C78 C27 C28 C15 -11.0(3) . . . . ?
C45 C27 C28 C15 149.09(16) . . . . ?
C40 C24 C28 C27 0.5(3) . . . . ?
C82 C24 C28 C27 144.16(17) . . . . ?
C40 C24 C28 C15 -144.21(17) . . . . ?
C82 C24 C28 C15 -0.58(19) . . . . ?
C29 C15 C28 C27 -0.1(3) . . . . ?
C47 C15 C28 C27 -144.37(17) . . . . ?
C29 C15 C28 C24 144.82(17) . . . . ?
C47 C15 C28 C24 0.54(19) . . . . ?
C47 C15 C29 C44 3.0(3) . . . . ?
C28 C15 C29 C44 -136.91(17) . . . . ?
C47 C15 C29 C65 150.40(17) . . . . ?
C28 C15 C29 C65 10.5(3) . . . . ?
C68 C16 C30 C60 1.6(3) . . . . ?
C17 C16 C30 C60 178.26(18) . . . . ?
C79 C8 C32 C70 -1.0(3) . . . . ?
C65 C8 C32 C70 -150.59(17) . . . . ?
C79 C8 C32 C23 136.04(17) . . . . ?
C65 C8 C32 C23 -13.6(3) . . . . ?
C51 C23 C32 C8 0.6(3) . . . . ?
C35 C23 C32 C8 -142.43(16) . . . . ?
C51 C23 C32 C70 142.50(17) . . . . ?
C35 C23 C32 C70 -0.49(19) . . . . ?
C66 C10 C33 C82 -0.9(3) . . . . ?
C50 C10 C33 C82 141.55(17) . . . . ?
C66 C10 C33 C77 -142.60(17) . . . . ?
C50 C10 C33 C77 -0.1(2) . . . . ?
C13 C7 C34 C40 -133.30(18) . . . . ?
C41 C7 C34 C40 15.94(18) . . . . ?
C13 C7 C34 C53 106.6(2) . . . . ?
C41 C7 C34 C53 -104.18(18) . . . . ?
C13 C7 C34 C45 -10.5(2) . . . . ?
C41 C7 C34 C45 138.78(15) . . . . ?
C20 C25 C35 C23 -0.7(3) . . . . ?
C81 C25 C35 C23 -138.52(17) . . . . ?
C20 C25 C35 C22 139.05(17) . . . . ?
C81 C25 C35 C22 1.2(2) . . . . ?
C51 C23 C35 C25 0.7(3) . . . . ?
C32 C23 C35 C25 143.89(16) . . . . ?
C51 C23 C35 C22 -142.87(16) . . . . ?
C32 C23 C35 C22 0.28(19) . . . . ?
C18 C22 C35 C25 -0.8(3) . . . . ?
C70 C22 C35 C25 -143.75(16) . . . . ?
C18 C22 C35 C23 142.98(17) . . . . ?
C70 C22 C35 C23 0.04(19) . . . . ?
C77 C9 C37 C58 0.4(3) . . . . ?
C14 C9 C37 C58 -142.24(17) . . . . ?
C77 C9 C37 C48 143.29(17) . . . . ?
C14 C9 C37 C48 0.7(2) . . . . ?
C63 C12 C38 C43 -138.31(18) . . . . ?
C18 C12 C38 C43 0.1(3) . . . . ?
C63 C12 C38 C67 0.0(3) . . . . ?
C18 C12 C38 C67 138.40(18) . . . . ?
C82 C24 C40 C66 -2.2(3) . . . . ?
C28 C24 C40 C66 136.85(17) . . . . ?
C82 C24 C40 C34 -150.70(17) . . . . ?
C28 C24 C40 C34 -11.7(3) . . . . ?
C7 C34 C40 C24 134.22(18) . . . . ?
C53 C34 C40 C24 -102.8(2) . . . . ?
C45 C34 C40 C24 12.2(2) . . . . ?
C7 C34 C40 C66 -16.46(18) . . . . ?
C53 C34 C40 C66 106.54(17) . . . . ?
C45 C34 C40 C66 -138.52(15) . . . . ?
C13 C7 C41 C72 -4.4(3) . . . . ?
C34 C7 C41 C72 -155.52(16) . . . . ?
C13 C7 C41 C66 140.88(17) . . . . ?
C34 C7 C41 C66 -10.3(2) . . . . ?
C22 C18 C42 C81 -0.1(3) . . . . ?
C12 C18 C42 C81 142.36(17) . . . . ?
C22 C18 C42 C52 -142.38(17) . . . . ?
C12 C18 C42 C52 0.1(2) . . . . ?
C12 C38 C43 C70 0.2(3) . . . . ?
C67 C38 C43 C70 -142.57(17) . . . . ?
C12 C38 C43 C84 142.03(17) . . . . ?
C67 C38 C43 C84 -0.7(2) . . . . ?
C15 C29 C44 C76 -4.2(3) . . . . ?
C65 C29 C44 C76 -155.70(16) . . . . ?
C15 C29 C44 C79 140.51(16) . . . . ?
C65 C29 C44 C79 -11.02(19) . . . . ?
C20 C19 C45 C27 138.43(17) . . . . ?
C51 C19 C45 C27 -19.71(18) . . . . ?
C20 C19 C45 C62 -101.47(19) . . . . ?
C51 C19 C45 C62 100.40(17) . . . . ?
C20 C19 C45 C34 15.8(2) . . . . ?
C51 C19 C45 C34 -142.30(15) . . . . ?
C28 C27 C45 C19 -131.28(18) . . . . ?
C78 C27 C45 C19 31.12(17) . . . . ?
C28 C27 C45 C62 110.28(19) . . . . ?
C78 C27 C45 C62 -87.32(17) . . . . ?
C28 C27 C45 C34 -7.7(2) . . . . ?
C78 C27 C45 C34 154.70(14) . . . . ?
C40 C34 C45 C19 111.86(17) . . . . ?
C7 C34 C45 C19 -2.4(2) . . . . ?
C53 C34 C45 C19 -127.45(15) . . . . ?
C40 C34 C45 C27 -2.6(2) . . . . ?
C7 C34 C45 C27 -116.88(16) . . . . ?
C53 C34 C45 C27 118.09(15) . . . . ?
C40 C34 C45 C62 -126.38(15) . . . . ?
C7 C34 C45 C62 119.35(15) . . . . ?
C53 C34 C45 C62 -5.68(16) . . . . ?
C54 C46 C57 C62 83.1(2) . . . . ?
C76 C14 C47 C15 -1.3(3) . . . . ?
C9 C14 C47 C15 -138.73(18) . . . . ?
C76 C14 C47 C82 139.22(18) . . . . ?
C9 C14 C47 C82 1.8(3) . . . . ?
C29 C15 C47 C14 -0.3(3) . . . . ?
C28 C15 C47 C14 144.14(17) . . . . ?
C29 C15 C47 C82 -144.73(17) . . . . ?
C28 C15 C47 C82 -0.3(2) . . . . ?
C67 C36 C48 C37 0.1(3) . . . . ?
C84 C36 C48 C37 137.75(18) . . . . ?
C67 C36 C48 C76 -137.84(18) . . . . ?
C84 C36 C48 C76 -0.2(3) . . . . ?
C58 C37 C48 C36 0.3(3) . . . . ?
C9 C37 C48 C36 -142.85(17) . . . . ?
C58 C37 C48 C76 142.91(17) . . . . ?
C9 C37 C48 C76 -0.3(2) . . . . ?
C66 C10 C50 C73 -0.9(3) . . . . ?
C33 C10 C50 C73 -143.19(17) . . . . ?
C66 C10 C50 C75 142.29(17) . . . . ?
C33 C10 C50 C75 0.0(2) . . . . ?
C35 C23 C51 C19 0.6(2) . . . . ?
C32 C23 C51 C19 -137.83(17) . . . . ?
C35 C23 C51 C78 151.45(17) . . . . ?
C32 C23 C51 C78 13.0(3) . . . . ?
C20 C19 C51 C23 -2.0(3) . . . . ?
C45 C19 C51 C23 156.65(15) . . . . ?
C20 C19 C51 C78 -156.63(16) . . . . ?
C45 C19 C51 C78 2.1(2) . . . . ?
C1 C31 C52 C42 -0.7(3) . . . . ?
C59 C31 C52 C42 -138.06(18) . . . . ?
C1 C31 C52 C63 138.05(18) . . . . ?
C59 C31 C52 C63 0.7(3) . . . . ?
C81 C42 C52 C31 1.0(3) . . . . ?
C18 C42 C52 C31 143.11(18) . . . . ?
C81 C42 C52 C63 -142.07(17) . . . . ?
C18 C42 C52 C63 0.0(2) . . . . ?
C62 C39 C53 C71 -51.24(16) . . . . ?
C62 C39 C53 C34 57.56(16) . . . . ?
C40 C34 C53 C71 -163.95(15) . . . . ?
C7 C34 C53 C71 -50.4(2) . . . . ?
C45 C34 C53 C71 73.20(17) . . . . ?
C40 C34 C53 C39 91.31(17) . . . . ?
C7 C34 C53 C39 -155.18(16) . . . . ?
C45 C34 C53 C39 -31.53(17) . . . . ?
C57 C46 C54 C68 79.7(2) . . . . ?
C57 C46 C54 C64 -162.84(17) . . . . ?
C57 C46 C54 C78 -49.5(2) . . . . ?
C67 C21 C55 C63 -0.4(3) . . . . ?
C58 C21 C55 C63 141.74(18) . . . . ?
C67 C21 C55 C80 -142.89(18) . . . . ?
C58 C21 C55 C80 -0.8(2) . . . . ?
C9 C37 C58 C21 138.13(19) . . . . ?
C48 C37 C58 C21 -0.4(3) . . . . ?
C9 C37 C58 C49 -0.1(3) . . . . ?
C48 C37 C58 C49 -138.65(18) . . . . ?
C67 C21 C58 C37 0.1(3) . . . . ?
C55 C21 C58 C37 -141.86(18) . . . . ?
C67 C21 C58 C49 142.49(18) . . . . ?
C55 C21 C58 C49 0.6(2) . . . . ?
C75 C49 C58 C37 0.0(3) . . . . ?
C80 C49 C58 C37 142.63(17) . . . . ?
C75 C49 C58 C21 -142.78(18) . . . . ?
C80 C49 C58 C21 -0.1(2) . . . . ?
C52 C31 C59 C80 -0.5(3) . . . . ?
C1 C31 C59 C80 -142.25(18) . . . . ?
C52 C31 C59 C73 141.72(17) . . . . ?
C1 C31 C59 C73 0.0(2) . . . . ?
C16 C30 C60 C85 0.1(3) . . . . ?
C71 C56 C61 C83 0.9(3) . . . . ?
C11 C26 C62 C39 148.1(2) . . . . ?
C71 C26 C62 C39 -31.31(18) . . . . ?
C11 C26 C62 C57 15.7(3) . . . . ?
C71 C26 C62 C57 -163.76(16) . . . . ?
C11 C26 C62 C45 -110.0(2) . . . . ?
C71 C26 C62 C45 70.59(18) . . . . ?
C53 C39 C62 C26 49.29(16) . . . . ?
C53 C39 C62 C57 173.18(17) . . . . ?
C53 C39 C62 C45 -59.92(15) . . . . ?
C46 C57 C62 C26 -177.55(17) . . . . ?
C46 C57 C62 C39 63.7(2) . . . . ?
C46 C57 C62 C45 -56.0(2) . . . . ?
C19 C45 C62 C26 62.35(19) . . . . ?
C27 C45 C62 C26 173.75(15) . . . . ?
C34 C45 C62 C26 -62.15(17) . . . . ?
C19 C45 C62 C39 165.39(15) . . . . ?
C27 C45 C62 C39 -83.21(17) . . . . ?
C34 C45 C62 C39 40.89(16) . . . . ?
C19 C45 C62 C57 -61.3(2) . . . . ?
C27 C45 C62 C57 50.1(2) . . . . ?
C34 C45 C62 C57 174.17(15) . . . . ?
C21 C55 C63 C12 0.3(3) . . . . ?
C80 C55 C63 C12 138.36(19) . . . . ?
C21 C55 C63 C52 -138.46(19) . . . . ?
C80 C55 C63 C52 -0.4(3) . . . . ?
C38 C12 C63 C55 -0.2(3) . . . . ?
C18 C12 C63 C55 -142.95(18) . . . . ?
C38 C12 C63 C52 143.00(17) . . . . ?
C18 C12 C63 C52 0.2(2) . . . . ?
C31 C52 C63 C55 -0.2(3) . . . . ?
C42 C52 C63 C55 142.97(18) . . . . ?
C31 C52 C63 C12 -143.29(17) . . . . ?
C42 C52 C63 C12 -0.1(2) . . . . ?
C16 C17 C64 C54 48.80(16) . . . . ?
C65 C17 C64 C54 -60.48(15) . . . . ?
C68 C54 C64 C17 -49.47(16) . . . . ?
C46 C54 C64 C17 -179.63(15) . . . . ?
C78 C54 C64 C17 57.30(15) . . . . ?
C32 C8 C65 C29 135.30(17) . . . . ?
C79 C8 C65 C29 -16.67(18) . . . . ?
C32 C8 C65 C17 -104.72(19) . . . . ?
C79 C8 C65 C17 103.31(17) . . . . ?
C32 C8 C65 C78 12.7(2) . . . . ?
C79 C8 C65 C78 -139.30(15) . . . . ?
C15 C29 C65 C8 -133.35(17) . . . . ?
C44 C29 C65 C8 16.59(18) . . . . ?
C15 C29 C65 C17 106.32(19) . . . . ?
C44 C29 C65 C17 -103.74(17) . . . . ?
C15 C29 C65 C78 -9.1(2) . . . . ?
C44 C29 C65 C78 140.81(15) . . . . ?
C16 C17 C65 C8 59.66(19) . . . . ?
C64 C17 C65 C8 164.81(15) . . . . ?
C16 C17 C65 C29 172.50(15) . . . . ?
C64 C17 C65 C29 -82.34(17) . . . . ?
C16 C17 C65 C78 -65.45(17) . . . . ?
C64 C17 C65 C78 39.71(16) . . . . ?
C33 C10 C66 C40 -1.6(3) . . . . ?
C50 C10 C66 C40 -139.51(18) . . . . ?
C33 C10 C66 C41 138.42(18) . . . . ?
C50 C10 C66 C41 0.5(3) . . . . ?
C24 C40 C66 C10 3.2(3) . . . . ?
C34 C40 C66 C10 155.49(16) . . . . ?
C24 C40 C66 C41 -140.84(17) . . . . ?
C34 C40 C66 C41 11.5(2) . . . . ?
C72 C41 C66 C10 0.3(3) . . . . ?
C7 C41 C66 C10 -145.46(17) . . . . ?
C72 C41 C66 C40 145.09(17) . . . . ?
C7 C41 C66 C40 -0.7(2) . . . . ?
C58 C21 C67 C36 0.4(3) . . . . ?
C55 C21 C67 C36 138.01(19) . . . . ?
C58 C21 C67 C38 -137.45(19) . . . . ?
C55 C21 C67 C38 0.2(3) . . . . ?
C48 C36 C67 C21 -0.4(3) . . . . ?
C84 C36 C67 C21 -142.69(17) . . . . ?
C48 C36 C67 C38 141.93(17) . . . . ?
C84 C36 C67 C38 -0.3(2) . . . . ?
C12 C38 C67 C21 0.0(3) . . . . ?
C43 C38 C67 C21 142.85(17) . . . . ?
C12 C38 C67 C36 -142.24(17) . . . . ?
C43 C38 C67 C36 0.6(2) . . . . ?
C30 C16 C68 C69 -2.0(3) . . . . ?
C17 C16 C68 C69 -179.35(18) . . . . ?
C30 C16 C68 C54 175.43(17) . . . . ?
C17 C16 C68 C54 -1.94(19) . . . . ?
C46 C54 C68 C69 -26.9(3) . . . . ?
C64 C54 C68 C69 -149.9(2) . . . . ?
C78 C54 C68 C69 107.1(2) . . . . ?
C46 C54 C68 C16 156.13(17) . . . . ?
C64 C54 C68 C16 33.07(18) . . . . ?
C78 C54 C68 C16 -69.93(18) . . . . ?
C16 C68 C69 C85 0.6(3) . . . . ?
C54 C68 C69 C85 -176.0(2) . . . . ?
C84 C43 C70 C32 0.9(3) . . . . ?
C38 C43 C70 C32 138.60(18) . . . . ?
C84 C43 C70 C22 -137.70(17) . . . . ?
C38 C43 C70 C22 0.0(3) . . . . ?
C8 C32 C70 C43 -0.6(3) . . . . ?
C23 C32 C70 C43 -142.28(16) . . . . ?
C8 C32 C70 C22 142.17(17) . . . . ?
C23 C32 C70 C22 0.52(19) . . . . ?
C18 C22 C70 C43 -0.4(3) . . . . ?
C35 C22 C70 C43 142.58(17) . . . . ?
C18 C22 C70 C32 -143.34(17) . . . . ?
C35 C22 C70 C32 -0.36(19) . . . . ?
C61 C56 C71 C26 -1.4(3) . . . . ?
C61 C56 C71 C53 -179.2(2) . . . . ?
C11 C26 C71 C56 0.3(3) . . . . ?
C62 C26 C71 C56 179.82(17) . . . . ?
C11 C26 C71 C53 178.57(17) . . . . ?
C62 C26 C71 C53 -1.9(2) . . . . ?
C39 C53 C71 C56 -147.6(2) . . . . ?
C34 C53 C71 C56 107.0(2) . . . . ?
C39 C53 C71 C26 34.36(18) . . . . ?
C34 C53 C71 C26 -71.03(18) . . . . ?
C7 C41 C72 C1 2.8(3) . . . . ?
C66 C41 C72 C1 -138.29(18) . . . . ?
C7 C41 C72 C73 140.38(18) . . . . ?
C66 C41 C72 C73 -0.7(3) . . . . ?
C75 C50 C73 C59 -0.6(3) . . . . ?
C10 C50 C73 C59 138.06(18) . . . . ?
C75 C50 C73 C72 -138.19(18) . . . . ?
C10 C50 C73 C72 0.5(3) . . . . ?
C80 C59 C73 C50 0.4(3) . . . . ?
C31 C59 C73 C50 -142.12(17) . . . . ?
C80 C59 C73 C72 142.56(17) . . . . ?
C31 C59 C73 C72 0.1(2) . . . . ?
C41 C72 C73 C50 0.3(3) . . . . ?
C1 C72 C73 C50 142.11(17) . . . . ?
C41 C72 C73 C59 -141.88(17) . . . . ?
C1 C72 C73 C59 -0.1(2) . . . . ?
C7 C13 C74 C1 -0.7(3) . . . . ?
C20 C13 C74 C1 143.28(17) . . . . ?
C7 C13 C74 C81 -144.08(17) . . . . ?
C20 C13 C74 C81 -0.11(19) . . . . ?
C80 C49 C75 C77 -138.08(19) . . . . ?
C58 C49 C75 C77 -0.1(3) . . . . ?
C80 C49 C75 C50 0.0(3) . . . . ?
C58 C49 C75 C50 138.04(18) . . . . ?
C73 C50 C75 C49 0.4(3) . . . . ?
C10 C50 C75 C49 -142.67(17) . . . . ?
C73 C50 C75 C77 143.19(17) . . . . ?
C10 C50 C75 C77 0.1(2) . . . . ?
C29 C44 C76 C14 2.6(3) . . . . ?
C79 C44 C76 C14 -138.19(18) . . . . ?
C29 C44 C76 C48 139.67(18) . . . . ?
C79 C44 C76 C48 -1.1(2) . . . . ?
C47 C14 C76 C44 0.2(3) . . . . ?
C9 C14 C76 C44 142.21(17) . . . . ?
C47 C14 C76 C48 -141.35(17) . . . . ?
C9 C14 C76 C48 0.7(2) . . . . ?
C36 C48 C76 C44 1.0(3) . . . . ?
C37 C48 C76 C44 -141.41(17) . . . . ?
C36 C48 C76 C14 142.21(17) . . . . ?
C37 C48 C76 C14 -0.2(2) . . . . ?
C37 C9 C77 C75 -0.5(3) . . . . ?
C14 C9 C77 C75 137.71(18) . . . . ?
C37 C9 C77 C33 -137.93(18) . . . . ?
C14 C9 C77 C33 0.3(3) . . . . ?
C49 C75 C77 C9 0.3(3) . . . . ?
C50 C75 C77 C9 -142.10(17) . . . . ?
C49 C75 C77 C33 142.26(18) . . . . ?
C50 C75 C77 C33 -0.2(2) . . . . ?
C82 C33 C77 C9 1.2(3) . . . . ?
C10 C33 C77 C9 142.11(17) . . . . ?
C82 C33 C77 C75 -140.73(17) . . . . ?
C10 C33 C77 C75 0.2(2) . . . . ?
C28 C27 C78 C51 132.76(17) . . . . ?
C45 C27 C78 C51 -29.89(17) . . . . ?
C28 C27 C78 C54 -103.51(19) . . . . ?
C45 C27 C78 C54 93.84(16) . . . . ?
C28 C27 C78 C65 11.2(2) . . . . ?
C45 C27 C78 C65 -151.47(14) . . . . ?
C23 C51 C78 C27 -136.20(17) . . . . ?
C19 C51 C78 C27 16.75(18) . . . . ?
C23 C51 C78 C54 106.2(2) . . . . ?
C19 C51 C78 C54 -100.86(17) . . . . ?
C23 C51 C78 C65 -12.6(2) . . . . ?
C19 C51 C78 C65 140.37(15) . . . . ?
C68 C54 C78 C27 -165.80(15) . . . . ?
C46 C54 C78 C27 -28.6(2) . . . . ?
C64 C54 C78 C27 91.20(16) . . . . ?
C68 C54 C78 C51 -53.5(2) . . . . ?
C46 C54 C78 C51 83.7(2) . . . . ?
C64 C54 C78 C51 -156.51(15) . . . . ?
C68 C54 C78 C65 70.91(17) . . . . ?
C46 C54 C78 C65 -151.93(16) . . . . ?
C64 C54 C78 C65 -32.10(16) . . . . ?
C8 C65 C78 C27 114.20(17) . . . . ?
C29 C65 C78 C27 -1.3(2) . . . . ?
C17 C65 C78 C27 -122.60(15) . . . . ?
C8 C65 C78 C51 0.2(2) . . . . ?
C29 C65 C78 C51 -115.30(16) . . . . ?
C17 C65 C78 C51 123.36(15) . . . . ?
C8 C65 C78 C54 -127.20(15) . . . . ?
C29 C65 C78 C54 117.35(15) . . . . ?
C17 C65 C78 C54 -3.99(16) . . . . ?
C32 C8 C79 C84 2.4(3) . . . . ?
C65 C8 C79 C84 155.82(16) . . . . ?
C32 C8 C79 C44 -142.24(16) . . . . ?
C65 C8 C79 C44 11.18(19) . . . . ?
C76 C44 C79 C84 0.3(2) . . . . ?
C29 C44 C79 C84 -145.14(16) . . . . ?
C76 C44 C79 C8 145.35(16) . . . . ?
C29 C44 C79 C8 -0.06(19) . . . . ?
C31 C59 C80 C49 138.01(19) . . . . ?
C73 C59 C80 C49 0.1(3) . . . . ?
C31 C59 C80 C55 -0.1(3) . . . . ?
C73 C59 C80 C55 -138.01(19) . . . . ?
C75 C49 C80 C59 -0.3(3) . . . . ?
C58 C49 C80 C59 -142.79(18) . . . . ?
C75 C49 C80 C55 142.10(18) . . . . ?
C58 C49 C80 C55 -0.4(2) . . . . ?
C63 C55 C80 C59 0.6(3) . . . . ?
C21 C55 C80 C59 143.21(18) . . . . ?
C63 C55 C80 C49 -141.92(18) . . . . ?
C21 C55 C80 C49 0.7(2) . . . . ?
C52 C42 C81 C25 138.24(18) . . . . ?
C18 C42 C81 C25 0.6(3) . . . . ?
C52 C42 C81 C74 -0.5(3) . . . . ?
C18 C42 C81 C74 -138.15(18) . . . . ?
C35 C25 C81 C42 -1.1(3) . . . . ?
C20 C25 C81 C42 -142.94(17) . . . . ?
C35 C25 C81 C74 141.98(17) . . . . ?
C20 C25 C81 C74 0.2(2) . . . . ?
C1 C74 C81 C42 -0.5(3) . . . . ?
C13 C74 C81 C42 143.27(17) . . . . ?
C1 C74 C81 C25 -143.74(17) . . . . ?
C13 C74 C81 C25 0.0(2) . . . . ?
C10 C33 C82 C24 1.9(3) . . . . ?
C77 C33 C82 C24 138.88(18) . . . . ?
C10 C33 C82 C47 -138.14(18) . . . . ?
C77 C33 C82 C47 -1.1(3) . . . . ?
C40 C24 C82 C33 -0.3(3) . . . . ?
C28 C24 C82 C33 -143.52(17) . . . . ?
C40 C24 C82 C47 143.64(17) . . . . ?
C28 C24 C82 C47 0.4(2) . . . . ?
C14 C47 C82 C33 -0.4(3) . . . . ?
C15 C47 C82 C33 144.29(17) . . . . ?
C14 C47 C82 C24 -144.75(17) . . . . ?
C15 C47 C82 C24 -0.1(2) . . . . ?
C56 C61 C83 C11 0.8(4) . . . . ?
C26 C11 C83 C61 -1.9(3) . . . . ?
C8 C79 C84 C43 -2.1(3) . . . . ?
C44 C79 C84 C43 138.29(17) . . . . ?
C8 C79 C84 C36 -139.82(18) . . . . ?
C44 C79 C84 C36 0.6(3) . . . . ?
C70 C43 C84 C79 0.4(3) . . . . ?
C38 C43 C84 C79 -141.57(17) . . . . ?
C70 C43 C84 C36 142.54(17) . . . . ?
C38 C43 C84 C36 0.5(2) . . . . ?
C48 C36 C84 C79 -0.6(3) . . . . ?
C67 C36 C84 C79 141.73(17) . . . . ?
C48 C36 C84 C43 -142.48(17) . . . . ?
C67 C36 C84 C43 -0.1(2) . . . . ?
C13 C74 C1 C72 -0.9(3) . . . . ?
C81 C74 C1 C72 138.43(18) . . . . ?
C13 C74 C1 C31 -138.50(18) . . . . ?
C81 C74 C1 C31 0.8(3) . . . . ?
C41 C72 C1 C74 -0.2(3) . . . . ?
C73 C72 C1 C74 -142.18(17) . . . . ?
C41 C72 C1 C31 142.07(17) . . . . ?
C73 C72 C1 C31 0.1(2) . . . . ?
C52 C31 C1 C74 -0.2(3) . . . . ?
C59 C31 C1 C74 141.58(18) . . . . ?
C52 C31 C1 C72 -141.87(18) . . . . ?
C59 C31 C1 C72 -0.1(2) . . . . ?
C30 C60 C85 C69 -1.4(3) . . . . ?
C68 C69 C85 C60 1.0(3) . . . . ?

_refine_diff_density_max         1.320
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.073

_shelxl_version_number           2014-3



