# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2017

####################################################################### 
# 
# 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_kon16311
_database_code_depnum_ccdc_archive 'CCDC 1539600'
_audit_update_record             
;
2017-03-22 deposited with the CCDC.
2017-05-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H60 Cl4 N2'
_chemical_formula_weight         1671.50

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1930 0.2530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 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+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.182(2)
_cell_length_b                   17.7180(10)
_cell_length_c                   17.9290(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7681.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    26000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      32

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_F_000             3448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.040
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.396
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.998
_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     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   'BL 14.3 PSF, BESSY, Berlin, Germany'
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110058
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.1702
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.295
_diffrn_reflns_theta_max         35.527
_diffrn_reflns_theta_full        32.450
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8707
_reflns_number_gt                4947
_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       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    SHELXD
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
', Fullerene C60-2 anion is disordered over two positions in an inversion center.'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+50.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0073(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8707
_refine_ls_number_parameters     707
_refine_ls_number_restraints     702
_refine_ls_R_factor_all          0.1939
_refine_ls_R_factor_gt           0.1289
_refine_ls_wR_factor_ref         0.3600
_refine_ls_wR_factor_gt          0.3256
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.983
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.003

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
C61 C 0.1951(2) 0.3765(3) -0.0365(3) 0.0236(11) Uani 1 1 d . . . . .
C62 C 0.1934(3) 0.3792(3) -0.1151(3) 0.0293(13) Uani 1 1 d . . . . .
H62 H 0.1593 0.3745 -0.1411 0.035 Uiso 1 1 calc R U . . .
C63 C 0.2432(3) 0.3888(3) -0.1538(3) 0.0329(14) Uani 1 1 d . . . . .
H63 H 0.2426 0.3912 -0.2067 0.039 Uiso 1 1 calc R U . . .
C64 C 0.2936(3) 0.3949(4) -0.1164(3) 0.0361(14) Uani 1 1 d . . . . .
H64 H 0.3270 0.4012 -0.1436 0.043 Uiso 1 1 calc R U . . .
C65 C 0.2947(3) 0.3918(3) -0.0386(3) 0.0305(13) Uani 1 1 d . . . . .
H65 H 0.3288 0.3962 -0.0127 0.037 Uiso 1 1 calc R U . . .
C66 C 0.2458(2) 0.3823(3) 0.0009(3) 0.0262(12) Uani 1 1 d . . . . .
C67 C 0.2388(2) 0.3794(3) 0.0854(3) 0.0278(12) Uani 1 1 d . . . . .
H67 H 0.2746 0.3831 0.1129 0.033 Uiso 1 1 calc R U . . .
C68 C 0.1987(2) 0.4426(3) 0.1046(3) 0.0286(12) Uani 1 1 d . . . . .
C69 C 0.2088(3) 0.5011(4) 0.1537(3) 0.0365(14) Uani 1 1 d . . . . .
H69 H 0.2432 0.5045 0.1790 0.044 Uiso 1 1 calc R U . . .
C70 C 0.1676(3) 0.5550(4) 0.1655(4) 0.0454(17) Uani 1 1 d . . . . .
H70 H 0.1736 0.5951 0.1997 0.054 Uiso 1 1 calc R U . . .
C71 C 0.1181(3) 0.5500(4) 0.1274(4) 0.0433(16) Uani 1 1 d . . . . .
H71 H 0.0903 0.5870 0.1355 0.052 Uiso 1 1 calc R U . . .
C72 C 0.1083(2) 0.4919(4) 0.0776(3) 0.0344(14) Uani 1 1 d . . . . .
H72 H 0.0743 0.4893 0.0513 0.041 Uiso 1 1 calc R U . . .
C73 C 0.1490(2) 0.4374(3) 0.0664(3) 0.0277(12) Uani 1 1 d . . . . .
C74 C 0.1458(2) 0.3694(3) 0.0147(3) 0.0272(12) Uani 1 1 d . . . . .
H74 H 0.1098 0.3656 -0.0125 0.033 Uiso 1 1 calc R U . . .
C75 C 0.1573(2) 0.3019(3) 0.0647(3) 0.0261(12) Uani 1 1 d . . . . .
C76 C 0.2071(2) 0.3068(3) 0.1025(3) 0.0274(12) Uani 1 1 d . . . . .
C77 C 0.2230(3) 0.2509(4) 0.1526(3) 0.0352(14) Uani 1 1 d . . . . .
H77 H 0.2569 0.2547 0.1790 0.042 Uiso 1 1 calc R U . . .
C78 C 0.1880(3) 0.1890(4) 0.1632(4) 0.0462(18) Uani 1 1 d . . . . .
H78 H 0.1982 0.1503 0.1972 0.055 Uiso 1 1 calc R U . . .
C79 C 0.1387(3) 0.1839(4) 0.1248(4) 0.0417(16) Uani 1 1 d . . . . .
H79 H 0.1157 0.1411 0.1322 0.050 Uiso 1 1 calc R U . . .
C80 C 0.1223(3) 0.2397(4) 0.0757(3) 0.0328(13) Uani 1 1 d . . . . .
H80 H 0.0880 0.2360 0.0500 0.039 Uiso 1 1 calc R U . . .
N1 N 0.7159(2) 0.8568(3) 0.0606(4) 0.0445(14) Uani 1 1 d . . . . .
C81 C 0.7649(4) 0.8757(6) 0.0140(6) 0.079(3) Uani 1 1 d . . . . .
H81A H 0.7546 0.9137 -0.0231 0.119 Uiso 1 1 calc R U . . .
H81B H 0.7780 0.8301 -0.0114 0.119 Uiso 1 1 calc R U . . .
H81C H 0.7944 0.8956 0.0459 0.119 Uiso 1 1 calc R U . . .
C82 C 0.7346(5) 0.8093(6) 0.1230(6) 0.085(3) Uani 1 1 d . . . . .
H82A H 0.7657 0.8338 0.1482 0.127 Uiso 1 1 calc R U . . .
H82B H 0.7464 0.7600 0.1038 0.127 Uiso 1 1 calc R U . . .
H82C H 0.7042 0.8023 0.1584 0.127 Uiso 1 1 calc R U . . .
C83 C 0.6924(4) 0.9278(5) 0.0860(7) 0.082(3) Uani 1 1 d . . . . .
H83A H 0.6597 0.9177 0.1167 0.122 Uiso 1 1 calc R U . . .
H83B H 0.6818 0.9584 0.0428 0.122 Uiso 1 1 calc R U . . .
H83C H 0.7199 0.9551 0.1157 0.122 Uiso 1 1 calc R U . . .
C84 C 0.6748(4) 0.8142(5) 0.0136(6) 0.069(3) Uani 1 1 d . . . . .
H84A H 0.6437 0.7979 0.0448 0.104 Uiso 1 1 calc R U . . .
H84B H 0.6928 0.7698 -0.0083 0.104 Uiso 1 1 calc R U . . .
H84C H 0.6612 0.8470 -0.0264 0.104 Uiso 1 1 calc R U . . .
Cl1 Cl 0.5094(4) 0.8822(5) 0.0255(3) 0.0217(12) Uani 0.515(4) 1 d . U P A 1
Cl1B Cl 0.5134(5) 0.8597(4) 0.0259(4) 0.0087(15) Uiso 0.265(2) 1 d . . P A 1
Cl2 Cl 0.54359(9) 1.01054(13) 0.13652(12) 0.0438(7) Uani 0.781(6) 1 d . . P A 1
C01 C 0.5371(3) 0.8579(6) 0.1140(4) 0.0322(18) Uani 0.781(6) 1 d . . P A 1
C02 C 0.5507(3) 0.9164(5) 0.1626(4) 0.0318(18) Uani 0.781(6) 1 d . . P A 1
C03 C 0.5725(5) 0.9008(7) 0.2321(5) 0.056(3) Uani 0.781(6) 1 d . . P A 1
H03 H 0.5827 0.9402 0.2653 0.067 Uiso 0.781(6) 1 calc R U P A 1
C04 C 0.5790(6) 0.8237(8) 0.2522(6) 0.075(4) Uani 0.781(6) 1 d . . P A 1
H04 H 0.5935 0.8109 0.2998 0.090 Uiso 0.781(6) 1 calc R U P A 1
C05 C 0.5644(6) 0.7678(7) 0.2034(6) 0.074(4) Uani 0.781(6) 1 d . . P A 1
H05 H 0.5685 0.7167 0.2184 0.088 Uiso 0.781(6) 1 calc R U P A 1
C06 C 0.5446(4) 0.7828(7) 0.1347(6) 0.053(3) Uani 0.781(6) 1 d . . P A 1
H06 H 0.5360 0.7430 0.1012 0.063 Uiso 0.781(6) 1 calc R U P A 1
Cl1A Cl 0.5250(5) 0.8786(17) 0.0221(7) 0.014(3) Uiso 0.175(5) 1 d . . P A 2
Cl2A Cl 0.5494(5) 0.7372(6) 0.1321(5) 0.035(3) Uani 0.154(4) 1 d . . P A 2
Cl2C Cl 0.5137(15) 0.814(2) 0.030(2) 0.038(8) Uiso 0.0439(12) 1 d . . P A 2
Cl2D Cl 0.5136(8) 0.9144(12) 0.0276(10) 0.010 Uiso 0.0658(18) 1 d . U P A 2
C01A C 0.5404(9) 0.8887(10) 0.1140(9) 0.036(10) Uiso 0.219(6) 1 d G . P A 2
C02A C 0.5571(11) 0.8303(8) 0.1606(13) 0.054(9) Uiso 0.219(6) 1 d G . P A 2
C03A C 0.5787(11) 0.8465(11) 0.2307(12) 0.039(9) Uiso 0.219(6) 1 d G . P A 2
H03A H 0.5901 0.8066 0.2625 0.047 Uiso 0.219(6) 1 calc R U P A 2
C04A C 0.5837(10) 0.9210(13) 0.2541(9) 0.049(10) Uiso 0.219(6) 1 d G . P A 2
H04A H 0.5985 0.9320 0.3019 0.059 Uiso 0.219(6) 1 calc R U P A 2
C05A C 0.5670(8) 0.9793(9) 0.2074(9) 0.041(7) Uiso 0.219(6) 1 d G . P A 2
H05A H 0.5703 1.0302 0.2234 0.050 Uiso 0.219(6) 1 calc R U P A 2
C06A C 0.5453(6) 0.9632(9) 0.1374(8) 0.003(3) Uiso 0.219(6) 1 d G . P A 2
H06A H 0.5339 1.0031 0.1055 0.004 Uiso 0.219(6) 1 calc R U P A 2
C1 C 0.5189(2) 0.56993(12) 0.2798(3) 0.031(3) Uani 0.5 1 d G U P B -1
C2 C 0.4680(2) 0.56830(12) 0.2361(3) 0.034(4) Uani 0.5 1 d G U P B -1
C3 C 0.48321(19) 0.55021(14) 0.1599(2) 0.036(4) Uani 0.5 1 d G U P B -1
C4 C 0.54252(18) 0.53999(15) 0.1562(2) 0.033(3) Uani 0.5 1 d G U P B -1
C5 C 0.56444(19) 0.55236(14) 0.2316(2) 0.030(3) Uani 0.5 1 d G U P B -1
C6 C 0.60818(17) 0.50809(18) 0.2571(2) 0.031(3) Uani 0.5 1 d G U P B -1
C7 C 0.60756(16) 0.48035(19) 0.3333(2) 0.038(4) Uani 0.5 1 d G U P B -1
C8 C 0.56359(17) 0.49707(18) 0.3802(2) 0.034(4) Uani 0.5 1 d G U P B -1
C9 C 0.51744(19) 0.54275(15) 0.3537(2) 0.034(4) Uani 0.5 1 d G U P B -1
C10 C 0.46723(18) 0.51352(17) 0.3850(2) 0.039(3) Uani 0.5 1 d G U P B -1
C11 C 0.41887(18) 0.51150(17) 0.3427(2) 0.032(3) Uani 0.5 1 d G U P B -1
C12 C 0.41956(18) 0.53996(15) 0.2667(2) 0.030(3) Uani 0.5 1 d G U P B -1
C13 C 0.38364(16) 0.49187(19) 0.2226(2) 0.035(4) Uani 0.5 1 d G U P B -1
C14 C 0.39795(16) 0.47418(19) 0.1493(2) 0.035(4) Uani 0.5 1 d G U P B -1
C15 C 0.44842(17) 0.50377(18) 0.1175(2) 0.033(4) Uani 0.5 1 d G U P B -1
C16 C 0.47255(16) 0.4457(2) 0.07009(18) 0.030(3) Uani 0.5 1 d G U P B -1
C17 C 0.52931(16) 0.4363(2) 0.06688(18) 0.027(3) Uani 0.5 1 d G U P B -1
C18 C 0.56492(17) 0.48433(19) 0.1108(2) 0.028(2) Uani 0.5 1 d G U P B -1
C19 C 0.61094(15) 0.4380(2) 0.1381(2) 0.023(3) Uani 0.5 1 d G U P B -1
C20 C 0.63184(15) 0.4501(2) 0.2096(2) 0.032(3) Uani 0.5 1 d G U P B -1
C21 C 0.64629(13) 0.3864(2) 0.2565(2) 0.035(4) Uani 0.5 1 d G U P B -1
C22 C 0.63116(14) 0.4050(2) 0.3327(2) 0.034(3) Uani 0.5 1 d G U P B -1
C23 C 0.60954(15) 0.3494(2) 0.37948(19) 0.031(3) Uani 0.5 1 d G U P B -1
C24 C 0.56378(16) 0.3670(2) 0.42834(17) 0.031(4) Uani 0.5 1 d G U P B -1
C25 C 0.54086(17) 0.4396(2) 0.42910(18) 0.034(4) Uani 0.5 1 d G U P B -1
C26 C 0.48146(17) 0.4489(2) 0.43238(19) 0.030(3) Uani 0.5 1 d G U P B -1
C27 C 0.44723(16) 0.3860(2) 0.43486(17) 0.028(3) Uani 0.5 1 d G U P B -1
C28 C 0.39642(15) 0.3844(2) 0.39023(19) 0.033(4) Uani 0.5 1 d G U P B -1
C29 C 0.38288(15) 0.4460(2) 0.3454(2) 0.036(4) Uani 0.5 1 d G U P B -1
C30 C 0.36088(15) 0.4340(2) 0.2711(2) 0.036(4) Uani 0.5 1 d G U P B -1
C31 C 0.35380(13) 0.3606(2) 0.2441(2) 0.033(4) Uani 0.5 1 d G U P B -1
C32 C 0.36853(14) 0.3420(2) 0.1684(2) 0.035(3) Uani 0.5 1 d G U P B -1
C33 C 0.39041(15) 0.3977(2) 0.12158(19) 0.028(2) Uani 0.5 1 d G U P B -1
C34 C 0.43624(15) 0.3800(2) 0.07303(17) 0.031(4) Uani 0.5 1 d G U P B -1
C35 C 0.45925(16) 0.3076(2) 0.07228(17) 0.033(3) Uani 0.5 1 d G U P B -1
C36 C 0.51817(16) 0.2981(2) 0.06892(17) 0.026(3) Uani 0.5 1 d G U P B -1
C37 C 0.55284(15) 0.3608(2) 0.06645(17) 0.028(3) Uani 0.5 1 d G U P B -1
C38 C 0.60323(15) 0.3622(2) 0.11039(18) 0.028(3) Uani 0.5 1 d G U P B -1
C39 C 0.61709(14) 0.3011(2) 0.15524(19) 0.037(4) Uani 0.5 1 d G U P B -1
C40 C 0.63870(14) 0.3128(2) 0.2302(2) 0.031(3) Uani 0.5 1 d G U P B -1
C41 C 0.61635(15) 0.25515(19) 0.2782(2) 0.027(3) Uani 0.5 1 d G U P B -1
C42 C 0.60181(15) 0.27297(19) 0.3517(2) 0.032(3) Uani 0.5 1 d G U P B -1
C43 C 0.55127(16) 0.24349(18) 0.3832(2) 0.023(3) Uani 0.5 1 d G U P B -1
C44 C 0.52733(16) 0.3016(2) 0.43100(17) 0.027(3) Uani 0.5 1 d G U P B -1
C45 C 0.47056(16) 0.3110(2) 0.43419(17) 0.027(3) Uani 0.5 1 d G U P B -1
C46 C 0.43468(16) 0.26278(19) 0.38982(19) 0.027(2) Uani 0.5 1 d G U P B -1
C47 C 0.38899(15) 0.3084(2) 0.36290(19) 0.026(3) Uani 0.5 1 d G U P B -1
C48 C 0.36787(14) 0.2968(2) 0.2917(2) 0.029(3) Uani 0.5 1 d G U P B -1
C49 C 0.39184(16) 0.23879(18) 0.2440(2) 0.023(3) Uani 0.5 1 d G U P B -1
C50 C 0.39230(15) 0.26666(19) 0.1679(2) 0.036(4) Uani 0.5 1 d G U P B -1
C51 C 0.43633(16) 0.25017(18) 0.1211(2) 0.036(4) Uani 0.5 1 d G U P B -1
C52 C 0.48220(17) 0.20397(15) 0.1475(2) 0.024(3) Uani 0.5 1 d G U P B -1
C53 C 0.53264(17) 0.23351(17) 0.1158(2) 0.033(3) Uani 0.5 1 d G U P B -1
C54 C 0.58079(16) 0.23545(17) 0.1582(2) 0.031(3) Uani 0.5 1 d G U P B -1
C55 C 0.58028(17) 0.20715(15) 0.2341(2) 0.028(3) Uani 0.5 1 d G U P B -1
C56 C 0.53180(18) 0.17911(12) 0.2648(2) 0.027(3) Uani 0.5 1 d G U P B -1
C57 C 0.51642(18) 0.19728(14) 0.3410(2) 0.035(4) Uani 0.5 1 d G U P B -1
C58 C 0.45754(17) 0.20713(15) 0.3445(2) 0.028(2) Uani 0.5 1 d G U P B -1
C59 C 0.43537(17) 0.19455(14) 0.2696(2) 0.025(3) Uani 0.5 1 d G U P B -1
C60 C 0.48111(18) 0.17693(12) 0.2209(2) 0.026(3) Uani 0.5 1 d G U P B -1


_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
C61 C66 1.402(8) . ?
C61 C62 1.411(7) . ?
C61 C74 1.509(7) . ?
C62 C63 1.400(8) . ?
C63 C64 1.398(9) . ?
C64 C65 1.396(8) . ?
C65 C66 1.389(8) . ?
C66 C67 1.525(7) . ?
C67 C68 1.520(8) . ?
C67 C76 1.527(8) . ?
C68 C69 1.380(8) . ?
C68 C73 1.388(8) . ?
C69 C70 1.397(9) . ?
C70 C71 1.381(9) . ?
C71 C72 1.382(9) . ?
C72 C73 1.393(8) . ?
C73 C74 1.521(8) . ?
C74 C75 1.521(8) . ?
C75 C76 1.385(8) . ?
C75 C80 1.404(8) . ?
C76 C77 1.391(8) . ?
C77 C78 1.399(9) . ?
C78 C79 1.379(9) . ?
C79 C80 1.382(9) . ?
N1 C83 1.452(10) . ?
N1 C82 1.472(10) . ?
N1 C81 1.489(12) . ?
N1 C84 1.507(9) . ?
Cl1 C01 1.774(9) . ?
Cl1B C01 1.680(10) . ?
Cl2 C02 1.740(9) . ?
C01 C06 1.394(16) . ?
C01 C02 1.395(11) . ?
C02 C03 1.381(11) . ?
C03 C04 1.422(18) . ?
C04 C05 1.367(17) . ?
C05 C06 1.348(13) . ?
Cl1A Cl2D 0.70(4) . ?
Cl1A Cl2C 1.18(6) . ?
Cl1A C01A 1.70(2) . ?
Cl2A C02A 1.738(18) . ?
Cl2A Cl2C 2.44(4) . ?
Cl2C Cl2D 1.78(5) . ?
Cl2C C01A 2.10(4) . ?
Cl2D C01A 1.74(3) . ?
C01A C02A 1.3900 . ?
C01A C06A 1.3900 . ?
C02A C03A 1.3900 . ?
C03A C04A 1.3900 . ?
C04A C05A 1.3900 . ?
C05A C06A 1.3900 . ?
C1 C9 1.4102 . ?
C1 C5 1.4345 . ?
C1 C2 1.4582 . ?
C2 C12 1.3882 . ?
C2 C3 1.4518 . ?
C3 C15 1.4007 . ?
C3 C4 1.4469 . ?
C4 C18 1.3892 . ?
C4 C5 1.4671 . ?
C5 C6 1.3939 . ?
C6 C20 1.4513 . ?
C6 C7 1.4518 . ?
C7 C8 1.3881 . ?
C7 C22 1.4523 . ?
C8 C25 1.4517 . ?
C8 C9 1.4582 . ?
C9 C10 1.4342 . ?
C10 C11 1.3943 . ?
C10 C26 1.4670 . ?
C11 C29 1.4512 . ?
C11 C12 1.4518 . ?
C12 C13 1.4521 . ?
C13 C14 1.3945 . ?
C13 C30 1.4532 . ?
C14 C15 1.4452 . ?
C14 C33 1.4554 . ?
C15 C16 1.4566 . ?
C16 C17 1.3840 . ?
C16 C34 1.4594 . ?
C17 C18 1.4441 . ?
C17 C37 1.4539 . ?
C18 C19 1.4667 . ?
C19 C20 1.3948 . ?
C19 C38 1.4440 . ?
C20 C21 1.4508 . ?
C21 C40 1.3978 . ?
C21 C22 1.4532 . ?
C22 C23 1.3944 . ?
C23 C24 1.4453 . ?
C23 C42 1.4554 . ?
C24 C25 1.4007 . ?
C24 C44 1.4566 . ?
C25 C26 1.4469 . ?
C26 C27 1.3893 . ?
C27 C45 1.4441 . ?
C27 C28 1.4666 . ?
C28 C29 1.3945 . ?
C28 C47 1.4445 . ?
C29 C30 1.4508 . ?
C30 C31 1.3977 . ?
C31 C32 1.4415 . ?
C31 C48 1.4567 . ?
C32 C33 1.3999 . ?
C32 C50 1.4528 . ?
C33 C34 1.4437 . ?
C34 C35 1.3977 . ?
C35 C36 1.4361 . ?
C35 C51 1.4522 . ?
C36 C37 1.3927 . ?
C36 C53 1.4625 . ?
C37 C38 1.4511 . ?
C38 C39 1.3902 . ?
C39 C40 1.4568 . ?
C39 C54 1.4578 . ?
C40 C41 1.4415 . ?
C41 C42 1.3998 . ?
C41 C55 1.4527 . ?
C42 C43 1.4438 . ?
C43 C57 1.3975 . ?
C43 C44 1.4597 . ?
C44 C45 1.3839 . ?
C45 C46 1.4541 . ?
C46 C58 1.3924 . ?
C46 C47 1.4512 . ?
C47 C48 1.3903 . ?
C48 C49 1.4575 . ?
C49 C59 1.3907 . ?
C49 C50 1.4503 . ?
C50 C51 1.3866 . ?
C51 C52 1.4573 . ?
C52 C60 1.4003 . ?
C52 C53 1.4435 . ?
C53 C54 1.3907 . ?
C54 C55 1.4503 . ?
C55 C56 1.3868 . ?
C56 C57 1.4524 . ?
C56 C60 1.4573 . ?
C57 C58 1.4360 . ?
C58 C59 1.4626 . ?
C59 C60 1.4437 . ?

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
C66 C61 C62 120.1(5) . . ?
C66 C61 C74 113.9(4) . . ?
C62 C61 C74 126.0(5) . . ?
C63 C62 C61 118.3(5) . . ?
C64 C63 C62 121.5(5) . . ?
C65 C64 C63 119.5(6) . . ?
C66 C65 C64 120.0(6) . . ?
C65 C66 C61 120.6(5) . . ?
C65 C66 C67 127.3(5) . . ?
C61 C66 C67 112.1(5) . . ?
C68 C67 C66 105.7(4) . . ?
C68 C67 C76 104.9(4) . . ?
C66 C67 C76 106.5(4) . . ?
C69 C68 C73 121.2(5) . . ?
C69 C68 C67 125.9(5) . . ?
C73 C68 C67 113.0(5) . . ?
C68 C69 C70 119.0(6) . . ?
C71 C70 C69 119.9(6) . . ?
C70 C71 C72 121.0(6) . . ?
C71 C72 C73 119.3(6) . . ?
C68 C73 C72 119.6(5) . . ?
C68 C73 C74 113.4(5) . . ?
C72 C73 C74 127.0(5) . . ?
C61 C74 C73 105.4(5) . . ?
C61 C74 C75 106.3(4) . . ?
C73 C74 C75 104.8(4) . . ?
C76 C75 C80 120.4(5) . . ?
C76 C75 C74 113.4(5) . . ?
C80 C75 C74 126.1(5) . . ?
C75 C76 C77 120.7(5) . . ?
C75 C76 C67 113.0(5) . . ?
C77 C76 C67 126.2(5) . . ?
C76 C77 C78 118.6(6) . . ?
C79 C78 C77 120.4(6) . . ?
C78 C79 C80 121.3(6) . . ?
C79 C80 C75 118.5(6) . . ?
C83 N1 C82 112.2(8) . . ?
C83 N1 C81 107.1(7) . . ?
C82 N1 C81 108.0(7) . . ?
C83 N1 C84 110.6(6) . . ?
C82 N1 C84 109.9(7) . . ?
C81 N1 C84 108.8(7) . . ?
C06 C01 C02 120.8(8) . . ?
C06 C01 Cl1B 108.3(7) . . ?
C02 C01 Cl1B 130.9(8) . . ?
C06 C01 Cl1 121.3(8) . . ?
C02 C01 Cl1 118.0(8) . . ?
Cl1B C01 Cl1 13.2(2) . . ?
C03 C02 C01 120.4(9) . . ?
C03 C02 Cl2 118.2(7) . . ?
C01 C02 Cl2 121.4(7) . . ?
C02 C03 C04 117.6(10) . . ?
C05 C04 C03 120.3(10) . . ?
C06 C05 C04 122.3(11) . . ?
C05 C06 C01 118.6(11) . . ?
Cl2D Cl1A Cl2C 140(3) . . ?
Cl2D Cl1A C01A 82(2) . . ?
Cl2C Cl1A C01A 92(2) . . ?
C02A Cl2A Cl2C 74.2(13) . . ?
Cl1A Cl2C Cl2D 14.6(12) . . ?
Cl1A Cl2C C01A 53.8(17) . . ?
Cl2D Cl2C C01A 52.5(13) . . ?
Cl1A Cl2C Cl2A 123(2) . . ?
Cl2D Cl2C Cl2A 125.3(19) . . ?
C01A Cl2C Cl2A 72.9(12) . . ?
Cl1A Cl2D C01A 75.0(19) . . ?
Cl1A Cl2D Cl2C 25(2) . . ?
C01A Cl2D Cl2C 73.5(15) . . ?
C02A C01A C06A 120.0 . . ?
C02A C01A Cl1A 124.6(15) . . ?
C06A C01A Cl1A 114.3(15) . . ?
C02A C01A Cl2D 147.0(12) . . ?
C06A C01A Cl2D 93.0(12) . . ?
Cl1A C01A Cl2D 23.4(12) . . ?
C02A C01A Cl2C 93.0(16) . . ?
C06A C01A Cl2C 146.9(16) . . ?
Cl1A C01A Cl2C 34.1(17) . . ?
Cl2D C01A Cl2C 54.0(14) . . ?
C01A C02A C03A 120.0 . . ?
C01A C02A Cl2A 119.9(13) . . ?
C03A C02A Cl2A 120.1(13) . . ?
C04A C03A C02A 120.0 . . ?
C05A C04A C03A 120.0 . . ?
C04A C05A C06A 120.0 . . ?
C05A C06A C01A 120.0 . . ?
C9 C1 C5 120.8 . . ?
C9 C1 C2 118.5 . . ?
C5 C1 C2 108.7 . . ?
C12 C2 C3 120.4 . . ?
C12 C2 C1 120.5 . . ?
C3 C2 C1 107.3 . . ?
C15 C3 C4 119.8 . . ?
C15 C3 C2 119.2 . . ?
C4 C3 C2 108.7 . . ?
C18 C4 C3 120.1 . . ?
C18 C4 C5 120.3 . . ?
C3 C4 C5 107.4 . . ?
C6 C5 C1 120.5 . . ?
C6 C5 C4 119.5 . . ?
C1 C5 C4 108.0 . . ?
C5 C6 C20 120.3 . . ?
C5 C6 C7 119.4 . . ?
C20 C6 C7 108.4 . . ?
C8 C7 C6 120.4 . . ?
C8 C7 C22 120.1 . . ?
C6 C7 C22 107.5 . . ?
C7 C8 C25 120.4 . . ?
C7 C8 C9 120.5 . . ?
C25 C8 C9 107.2 . . ?
C1 C9 C10 120.8 . . ?
C1 C9 C8 118.5 . . ?
C10 C9 C8 108.7 . . ?
C11 C10 C9 120.5 . . ?
C11 C10 C26 119.5 . . ?
C9 C10 C26 108.0 . . ?
C10 C11 C29 120.3 . . ?
C10 C11 C12 119.4 . . ?
C29 C11 C12 108.5 . . ?
C2 C12 C11 120.4 . . ?
C2 C12 C13 120.1 . . ?
C11 C12 C13 107.5 . . ?
C14 C13 C12 119.8 . . ?
C14 C13 C30 120.0 . . ?
C12 C13 C30 108.3 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 C33 120.0 . . ?
C15 C14 C33 108.0 . . ?
C3 C15 C14 120.4 . . ?
C3 C15 C16 119.4 . . ?
C14 C15 C16 108.2 . . ?
C17 C16 C15 120.4 . . ?
C17 C16 C34 120.2 . . ?
C15 C16 C34 107.6 . . ?
C16 C17 C18 119.9 . . ?
C16 C17 C37 119.9 . . ?
C18 C17 C37 108.2 . . ?
C4 C18 C17 120.4 . . ?
C4 C18 C19 119.8 . . ?
C17 C18 C19 107.7 . . ?
C20 C19 C38 120.4 . . ?
C20 C19 C18 119.7 . . ?
C38 C19 C18 107.9 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 C6 120.4 . . ?
C21 C20 C6 107.8 . . ?
C40 C21 C20 119.9 . . ?
C40 C21 C22 119.7 . . ?
C20 C21 C22 107.9 . . ?
C23 C22 C7 119.8 . . ?
C23 C22 C21 120.0 . . ?
C7 C22 C21 108.3 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 C42 120.0 . . ?
C24 C23 C42 108.0 . . ?
C25 C24 C23 120.4 . . ?
C25 C24 C44 119.4 . . ?
C23 C24 C44 108.2 . . ?
C24 C25 C26 119.9 . . ?
C24 C25 C8 119.2 . . ?
C26 C25 C8 108.7 . . ?
C27 C26 C25 120.1 . . ?
C27 C26 C10 120.3 . . ?
C25 C26 C10 107.4 . . ?
C26 C27 C45 120.4 . . ?
C26 C27 C28 119.8 . . ?
C45 C27 C28 107.8 . . ?
C29 C28 C47 120.4 . . ?
C29 C28 C27 119.7 . . ?
C47 C28 C27 107.9 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 C11 120.3 . . ?
C30 C29 C11 107.8 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 C13 119.7 . . ?
C29 C30 C13 107.9 . . ?
C30 C31 C32 120.6 . . ?
C30 C31 C48 119.4 . . ?
C32 C31 C48 108.4 . . ?
C33 C32 C31 119.8 . . ?
C33 C32 C50 119.6 . . ?
C31 C32 C50 108.3 . . ?
C32 C33 C34 119.9 . . ?
C32 C33 C14 120.0 . . ?
C34 C33 C14 108.2 . . ?
C35 C34 C33 120.7 . . ?
C35 C34 C16 119.5 . . ?
C33 C34 C16 108.1 . . ?
C34 C35 C36 120.2 . . ?
C34 C35 C51 119.0 . . ?
C36 C35 C51 108.8 . . ?
C37 C36 C35 120.3 . . ?
C37 C36 C53 119.9 . . ?
C35 C36 C53 107.8 . . ?
C36 C37 C38 120.1 . . ?
C36 C37 C17 119.9 . . ?
C38 C37 C17 108.0 . . ?
C39 C38 C19 119.7 . . ?
C39 C38 C37 120.2 . . ?
C19 C38 C37 108.1 . . ?
C38 C39 C40 120.6 . . ?
C38 C39 C54 119.8 . . ?
C40 C39 C54 107.2 . . ?
C21 C40 C41 120.6 . . ?
C21 C40 C39 119.4 . . ?
C41 C40 C39 108.4 . . ?
C42 C41 C40 119.8 . . ?
C42 C41 C55 119.6 . . ?
C40 C41 C55 108.3 . . ?
C41 C42 C43 119.9 . . ?
C41 C42 C23 120.0 . . ?
C43 C42 C23 108.2 . . ?
C57 C43 C42 120.7 . . ?
C57 C43 C44 119.5 . . ?
C42 C43 C44 108.1 . . ?
C45 C44 C24 120.4 . . ?
C45 C44 C43 120.1 . . ?
C24 C44 C43 107.6 . . ?
C44 C45 C27 119.9 . . ?
C44 C45 C46 119.9 . . ?
C27 C45 C46 108.2 . . ?
C58 C46 C47 120.1 . . ?
C58 C46 C45 119.9 . . ?
C47 C46 C45 108.0 . . ?
C48 C47 C28 119.7 . . ?
C48 C47 C46 120.2 . . ?
C28 C47 C46 108.1 . . ?
C47 C48 C31 120.6 . . ?
C47 C48 C49 119.8 . . ?
C31 C48 C49 107.2 . . ?
C59 C49 C50 119.8 . . ?
C59 C49 C48 120.3 . . ?
C50 C49 C48 108.4 . . ?
C51 C50 C49 120.2 . . ?
C51 C50 C32 120.1 . . ?
C49 C50 C32 107.7 . . ?
C50 C51 C35 120.7 . . ?
C50 C51 C52 120.4 . . ?
C35 C51 C52 107.4 . . ?
C60 C52 C53 120.6 . . ?
C60 C52 C51 118.9 . . ?
C53 C52 C51 108.2 . . ?
C54 C53 C52 120.1 . . ?
C54 C53 C36 119.7 . . ?
C52 C53 C36 107.9 . . ?
C53 C54 C55 119.8 . . ?
C53 C54 C39 120.3 . . ?
C55 C54 C39 108.4 . . ?
C56 C55 C54 120.2 . . ?
C56 C55 C41 120.1 . . ?
C54 C55 C41 107.7 . . ?
C55 C56 C57 120.7 . . ?
C55 C56 C60 120.4 . . ?
C57 C56 C60 107.4 . . ?
C43 C57 C58 120.2 . . ?
C43 C57 C56 119.0 . . ?
C58 C57 C56 108.8 . . ?
C46 C58 C57 120.3 . . ?
C46 C58 C59 119.9 . . ?
C57 C58 C59 107.8 . . ?
C49 C59 C60 120.1 . . ?
C49 C59 C58 119.7 . . ?
C60 C59 C58 107.9 . . ?
C52 C60 C59 120.6 . . ?
C52 C60 C56 118.8 . . ?
C59 C60 C56 108.2 . . ?

_refine_diff_density_max         0.849
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.129


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene'
