# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 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_Th2Cr
_database_code_depnum_ccdc_archive 'CCDC 1562381'
_audit_update_record             
;
2017-07-15 deposited with the CCDC.
2017-11-22 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            'C63 H48 Cl2 N2 O4 S2'
_chemical_formula_weight         1032.05

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1597(7)
_cell_length_b                   11.6731(8)
_cell_length_c                   22.4151(13)
_cell_angle_alpha                96.0864(15)
_cell_angle_beta                 91.8662(17)
_cell_angle_gamma                108.699(2)
_cell_volume                     2497.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    123

_cell_measurement_reflns_used    9443

_cell_measurement_theta_min      3.0

_cell_measurement_theta_max      25.4


_exptl_crystal_description       Block

_exptl_crystal_colour            Yellow

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_F_000             1076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25

_exptl_crystal_size_mid          0.20

_exptl_crystal_size_min          0.15

_exptl_absorpt_coefficient_mu    0.268
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   Multi-scan

_exptl_absorpt_correction_T_min  0.895

_exptl_absorpt_correction_T_max  1.000

_exptl_absorpt_process_details   ?

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123

_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Rotating Anode'
_diffrn_measurement_device_type  
;
Rigaku CrystalClear-SM Expert 2.1 b29
;

_diffrn_measurement_method       'profile data from ω-scans'

_diffrn_detector_area_resol_mean 5.8140

_diffrn_reflns_number            76385
_diffrn_reflns_av_unetI/netI     0.0124
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8768
_reflns_number_gt                7957
_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       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_cell_refinement       
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_data_reduction        
;
Rigaku CrystalClear-SM Expert 2.1 b29
;
_computing_structure_solution    ?

_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Yadokari-XG 2009 (Wakita Nemoto et al., 2009)'

_computing_publication_material  
;Yadokari-XG 2009 (Wakita,Nemoto et al., 2009)
;

_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)+(0.0530P)²+2.9451P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?

_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8768
_refine_ls_number_parameters     690
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1161
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.049
_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
C1 C 0.0695(2) 0.30697(18) 0.39843(9) 0.0221(4) Uani 1 1 d . . . . .
S1 S 0.11283(6) 0.46499(5) 0.41886(2) 0.02660(13) Uani 1 1 d . . . . .
C2 C 0.2183(2) 0.4630(2) 0.48091(9) 0.0273(5) Uani 1 1 d . . . . .
C3 C 0.2175(2) 0.34950(18) 0.48350(10) 0.0278(5) Uani 1 1 d . . . . .
H1 H 0.2699 0.3305 0.5146 0.033 Uiso 1 1 calc R U . . .
C4 C 0.1368(2) 0.2592(2) 0.43899(9) 0.0261(4) Uani 1 1 d . . . . .
C5 C 0.1166(2) 0.1307(2) 0.43280(10) 0.0275(5) Uani 1 1 d . . . . .
C6 C 0.1766(3) 0.0787(2) 0.47513(10) 0.0346(5) Uani 1 1 d . . . . .
H2 H 0.2374 0.1301 0.5073 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1497(3) -0.0431(2) 0.47108(11) 0.0376(6) Uani 1 1 d . . . . .
H3 H 0.1932 -0.0761 0.4999 0.045 Uiso 1 1 calc R U . . .
C8 C 0.0589(3) -0.1206(2) 0.42508(11) 0.0391(6) Uani 1 1 d . . . . .
H4 H 0.0375 -0.2064 0.4232 0.047 Uiso 1 1 calc R U . . .
C9 C 0.0001(3) -0.0713(2) 0.38204(10) 0.0334(5) Uani 1 1 d . . . . .
H5 H -0.0632 -0.1242 0.3510 0.040 Uiso 1 1 calc R U . . .
C10 C 0.0325(2) 0.05674(19) 0.38342(9) 0.0246(4) Uani 1 1 d . . . . .
C11 C -0.0204(2) 0.11076(19) 0.33582(9) 0.0246(4) Uani 1 1 d . . . . .
C12 C -0.0729(2) 0.04520(18) 0.27718(9) 0.0219(4) Uani 1 1 d . . . . .
S2 S -0.07956(6) -0.10275(5) 0.25018(2) 0.02582(13) Uani 1 1 d . . . . .
C13 C -0.1362(2) -0.0906(2) 0.17779(9) 0.0274(5) Uani 1 1 d . . . . .
C14 C -0.1489(2) 0.01953(19) 0.17641(11) 0.0296(5) Uani 1 1 d . . . . .
H6 H -0.1796 0.0433 0.1407 0.036 Uiso 1 1 calc R U . . .
C15 C -0.1144(2) 0.09889(19) 0.23087(9) 0.0251(4) Uani 1 1 d . . . . .
C16 C -0.1188(2) 0.22184(19) 0.24155(9) 0.0250(4) Uani 1 1 d . . . . .
C17 C -0.1673(2) 0.2759(2) 0.19672(10) 0.0293(5) Uani 1 1 d . . . . .
H7 H -0.1935 0.2327 0.1575 0.035 Uiso 1 1 calc R U . . .
C18 C -0.1776(2) 0.3891(2) 0.20814(10) 0.0300(5) Uani 1 1 d . . . . .
H8 H -0.2084 0.4250 0.1767 0.036 Uiso 1 1 calc R U . . .
C19 C -0.1435(2) 0.4527(2) 0.26555(11) 0.0305(5) Uani 1 1 d . . . . .
H9 H -0.1541 0.5307 0.2737 0.037 Uiso 1 1 calc R U . . .
C20 C -0.0938(2) 0.4018(2) 0.31095(10) 0.0299(5) Uani 1 1 d . . . . .
H10 H -0.0727 0.4448 0.3504 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0740(2) 0.28615(19) 0.29946(9) 0.0233(4) Uani 1 1 d . . . . .
C22 C -0.0112(2) 0.23511(19) 0.34509(9) 0.0242(4) Uani 1 1 d . . . . .
C23 C 0.2920(2) 0.57682(19) 0.52039(9) 0.0253(4) Uani 1 1 d . . . . .
C24 C 0.4175(2) 0.5875(2) 0.55158(9) 0.0266(4) Uani 1 1 d . . . . .
H11 H 0.4547 0.5224 0.5461 0.032 Uiso 1 1 calc R U . . .
C25 C 0.4884(2) 0.69085(19) 0.59017(9) 0.0256(4) Uani 1 1 d . . . . .
H12 H 0.5744 0.6966 0.6104 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4349(2) 0.78717(18) 0.59978(9) 0.0228(4) Uani 1 1 d . . . . .
C27 C 0.3102(2) 0.77802(19) 0.56877(9) 0.0249(4) Uani 1 1 d . . . . .
H13 H 0.2726 0.8428 0.5747 0.030 Uiso 1 1 calc R U . . .
C28 C 0.2404(2) 0.6743(2) 0.52910(9) 0.0262(4) Uani 1 1 d . . . . .
H14 H 0.1563 0.6698 0.5076 0.031 Uiso 1 1 calc R U . . .
N1 N 0.50807(19) 0.89040(15) 0.64049(8) 0.0251(4) Uani 1 1 d . . . . .
C29 C 0.4834(2) 1.00315(18) 0.63557(9) 0.0233(4) Uani 1 1 d . . . . .
C30 C 0.4205(2) 1.0547(2) 0.67974(10) 0.0279(5) Uani 1 1 d . . . . .
H15 H 0.3926 1.0147 0.7143 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3973(2) 1.1647(2) 0.67420(10) 0.0284(5) Uani 1 1 d . . . . .
H16 H 0.3562 1.2003 0.7053 0.034 Uiso 1 1 calc R U . . .
C32 C 0.4345(2) 1.22169(19) 0.62342(10) 0.0253(4) Uani 1 1 d . . . . .
C33 C 0.4975(2) 1.1704(2) 0.57864(10) 0.0290(5) Uani 1 1 d . . . . .
H17 H 0.5235 1.2095 0.5437 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5224(2) 1.0625(2) 0.58496(9) 0.0277(5) Uani 1 1 d . . . . .
H18 H 0.5666 1.0285 0.5545 0.033 Uiso 1 1 calc R U . . .
O1 O 0.41221(17) 1.32815(14) 0.61274(7) 0.0317(4) Uani 1 1 d . . . . .
C35 C 0.3343(2) 1.3758(2) 0.65466(10) 0.0317(5) Uani 1 1 d . . . . .
H19 H 0.2431 1.3144 0.6571 0.048 Uiso 1 1 calc R U . . .
H20 H 0.3213 1.4490 0.6413 0.048 Uiso 1 1 calc R U . . .
H21 H 0.3849 1.3968 0.6944 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5610(2) 0.87289(18) 0.69756(9) 0.0226(4) Uani 1 1 d . . . . .
C37 C 0.6909(2) 0.94789(19) 0.72179(10) 0.0263(4) Uani 1 1 d . . . . .
H22 H 0.7478 1.0063 0.6989 0.032 Uiso 1 1 calc R U . . .
C38 C 0.7391(2) 0.9386(2) 0.77920(9) 0.0267(5) Uani 1 1 d . . . . .
H23 H 0.8273 0.9921 0.7959 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6588(2) 0.85154(19) 0.81207(9) 0.0239(4) Uani 1 1 d . . . . .
C40 C 0.5310(2) 0.7718(2) 0.78688(9) 0.0269(5) Uani 1 1 d . . . . .
H24 H 0.4776 0.7093 0.8086 0.032 Uiso 1 1 calc R U . . .
C41 C 0.4816(2) 0.78341(19) 0.73046(9) 0.0258(4) Uani 1 1 d . . . . .
H25 H 0.3932 0.7302 0.7140 0.031 Uiso 1 1 calc R U . . .
O2 O 0.69511(16) 0.83693(15) 0.86972(7) 0.0310(4) Uani 1 1 d . . . . .
C42 C 0.8250(3) 0.9170(3) 0.89679(11) 0.0464(7) Uani 1 1 d . . . . .
H26 H 0.9009 0.9015 0.8751 0.070 Uiso 1 1 calc R U . . .
H27 H 0.8347 0.9031 0.9388 0.070 Uiso 1 1 calc R U . . .
H28 H 0.8289 1.0016 0.8951 0.070 Uiso 1 1 calc R U . . .
C43 C -0.1585(2) -0.19361(19) 0.13006(9) 0.0262(4) Uani 1 1 d . . . . .
C44 C -0.2129(2) -0.1898(2) 0.07265(10) 0.0281(5) Uani 1 1 d . . . . .
H29 H -0.2343 -0.1195 0.0642 0.034 Uiso 1 1 calc R U . . .
C45 C -0.2362(2) -0.28649(19) 0.02760(9) 0.0260(4) Uani 1 1 d . . . . .
H30 H -0.2741 -0.2816 -0.0110 0.031 Uiso 1 1 calc R U . . .
C46 C -0.2046(2) -0.39112(19) 0.03810(9) 0.0237(4) Uani 1 1 d . . . . .
C47 C -0.1459(2) -0.3938(2) 0.09506(10) 0.0281(5) Uani 1 1 d . . . . .
H31 H -0.1202 -0.4624 0.1030 0.034 Uiso 1 1 calc R U . . .
C48 C -0.1248(2) -0.2970(2) 0.13999(9) 0.0295(5) Uani 1 1 d . . . . .
H32 H -0.0864 -0.3013 0.1786 0.035 Uiso 1 1 calc R U . . .
N2 N -0.2266(2) -0.49022(16) -0.00627(8) 0.0274(4) Uani 1 1 d . . . . .
C49 C -0.2701(2) -0.48339(18) -0.06717(9) 0.0246(4) Uani 1 1 d . . . . .
C50 C -0.4072(2) -0.5436(2) -0.08989(10) 0.0273(5) Uani 1 1 d . . . . .
H33 H -0.4737 -0.5869 -0.0645 0.033 Uiso 1 1 calc R U . . .
C51 C -0.4468(2) -0.5406(2) -0.14903(10) 0.0288(5) Uani 1 1 d . . . . .
H34 H -0.5405 -0.5815 -0.1642 0.035 Uiso 1 1 calc R U . . .
C52 C -0.3496(2) -0.4777(2) -0.18645(9) 0.0274(5) Uani 1 1 d . . . . .
C53 C -0.2136(2) -0.4162(2) -0.16406(10) 0.0305(5) Uani 1 1 d . . . . .
H35 H -0.1475 -0.3718 -0.1892 0.037 Uiso 1 1 calc R U . . .
C54 C -0.1746(2) -0.4199(2) -0.10444(10) 0.0291(5) Uani 1 1 d . . . . .
H36 H -0.0812 -0.3784 -0.0891 0.035 Uiso 1 1 calc R U . . .
O3 O -0.39896(17) -0.48491(16) -0.24481(7) 0.0352(4) Uani 1 1 d . . . . .
C55 C -0.3024(3) -0.4244(3) -0.28568(11) 0.0412(6) Uani 1 1 d . . . . .
H37 H -0.2681 -0.3367 -0.2723 0.062 Uiso 1 1 calc R U . . .
H38 H -0.3492 -0.4393 -0.3260 0.062 Uiso 1 1 calc R U . . .
H39 H -0.2239 -0.4560 -0.2866 0.062 Uiso 1 1 calc R U . . .
C56 C -0.2580(2) -0.61030(19) 0.01135(9) 0.0249(4) Uani 1 1 d . . . . .
C57 C -0.1729(2) -0.6797(2) -0.00409(10) 0.0281(5) Uani 1 1 d . . . . .
H40 H -0.0923 -0.6465 -0.0251 0.034 Uiso 1 1 calc R U . . .
C58 C -0.2050(2) -0.7971(2) 0.01095(10) 0.0288(5) Uani 1 1 d . . . . .
H41 H -0.1466 -0.8442 0.0003 0.035 Uiso 1 1 calc R U . . .
C59 C -0.3231(2) -0.84591(19) 0.04172(9) 0.0260(4) Uani 1 1 d . . . . .
C60 C -0.4081(2) -0.7771(2) 0.05786(9) 0.0262(4) Uani 1 1 d . . . . .
H42 H -0.4885 -0.8101 0.0790 0.031 Uiso 1 1 calc R U . . .
C61 C -0.3741(2) -0.6594(2) 0.04271(9) 0.0268(5) Uani 1 1 d . . . . .
H43 H -0.4314 -0.6116 0.0540 0.032 Uiso 1 1 calc R U . . .
O4 O -0.34816(17) -0.96370(14) 0.05395(7) 0.0335(4) Uani 1 1 d . . . . .
C62 C -0.4650(3) -1.0141(2) 0.08835(11) 0.0374(5) Uani 1 1 d . . . . .
H44 H -0.4512 -0.9660 0.1280 0.056 Uiso 1 1 calc R U . . .
H45 H -0.4734 -1.0986 0.0932 0.056 Uiso 1 1 calc R U . . .
H46 H -0.5503 -1.0123 0.0673 0.056 Uiso 1 1 calc R U . . .
C63 C 0.3096(3) -0.2364(3) 0.22634(15) 0.0451(8) Uani 0.853(3) 1 d D U P A 1
H47 H 0.3753 -0.2833 0.2259 0.054 Uiso 0.853(3) 1 calc R U P A 1
H48 H 0.3613 -0.1515 0.2436 0.054 Uiso 0.853(3) 1 calc R U P A 1
Cl1 Cl 0.17625(15) -0.29858(13) 0.27148(8) 0.0774(4) Uani 0.853(3) 1 d D U P A
1
Cl2 Cl 0.24726(11) -0.23711(9) 0.15180(6) 0.0514(3) Uani 0.853(3) 1 d D U P A 1
C64 C 0.247(3) -0.315(2) 0.2519(8) 0.071(4) Uani 0.147(3) 1 d D U P A 2
H49 H 0.2179 -0.4055 0.2454 0.085 Uiso 0.147(3) 1 calc R U P A 2
H50 H 0.3478 -0.2850 0.2649 0.085 Uiso 0.147(3) 1 calc R U P A 2
Cl3 Cl 0.1582(8) -0.2725(6) 0.3079(4) 0.073(2) Uani 0.147(3) 1 d D U P A 2
Cl4 Cl 0.2241(9) -0.2623(7) 0.1827(5) 0.076(2) Uani 0.147(3) 1 d D U P A 2


_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 C4 1.385(3) . ?
C1 C22 1.445(3) . ?
C1 S1 1.759(2) . ?
S1 C2 1.735(2) . ?
C2 C3 1.329(3) . ?
C2 C23 1.476(3) . ?
C3 C4 1.396(3) . ?
C3 H1 0.9500 . ?
C4 C5 1.438(3) . ?
C5 C6 1.400(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.352(3) . ?
C6 H2 0.9500 . ?
C7 C8 1.392(4) . ?
C7 H3 0.9500 . ?
C8 C9 1.386(3) . ?
C8 H4 0.9500 . ?
C9 C10 1.421(3) . ?
C9 H5 0.9500 . ?
C10 C11 1.466(3) . ?
C11 C22 1.417(3) . ?
C11 C12 1.441(3) . ?
C12 C15 1.388(3) . ?
C12 S2 1.748(2) . ?
S2 C13 1.739(2) . ?
C13 C14 1.335(3) . ?
C13 C43 1.476(3) . ?
C14 C15 1.413(3) . ?
C14 H6 0.9500 . ?
C15 C16 1.445(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.411(3) . ?
C17 C18 1.356(3) . ?
C17 H7 0.9500 . ?
C18 C19 1.390(3) . ?
C18 H8 0.9500 . ?
C19 C20 1.390(3) . ?
C19 H9 0.9500 . ?
C20 C21 1.426(3) . ?
C20 H10 0.9500 . ?
C21 C22 1.462(3) . ?
C23 C28 1.396(3) . ?
C23 C24 1.397(3) . ?
C24 C25 1.380(3) . ?
C24 H11 0.9500 . ?
C25 C26 1.398(3) . ?
C25 H12 0.9500 . ?
C26 C27 1.393(3) . ?
C26 N1 1.409(3) . ?
C27 C28 1.393(3) . ?
C27 H13 0.9500 . ?
C28 H14 0.9500 . ?
N1 C29 1.431(3) . ?
N1 C36 1.431(3) . ?
C29 C30 1.383(3) . ?
C29 C34 1.394(3) . ?
C30 C31 1.394(3) . ?
C30 H15 0.9500 . ?
C31 C32 1.381(3) . ?
C31 H16 0.9500 . ?
C32 O1 1.376(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.381(3) . ?
C33 H17 0.9500 . ?
C34 H18 0.9500 . ?
O1 C35 1.428(3) . ?
C35 H19 0.9800 . ?
C35 H20 0.9800 . ?
C35 H21 0.9800 . ?
C36 C37 1.384(3) . ?
C36 C41 1.395(3) . ?
C37 C38 1.389(3) . ?
C37 H22 0.9500 . ?
C38 C39 1.381(3) . ?
C38 H23 0.9500 . ?
C39 O2 1.375(2) . ?
C39 C40 1.392(3) . ?
C40 C41 1.381(3) . ?
C40 H24 0.9500 . ?
C41 H25 0.9500 . ?
O2 C42 1.421(3) . ?
C42 H26 0.9800 . ?
C42 H27 0.9800 . ?
C42 H28 0.9800 . ?
C43 C48 1.392(3) . ?
C43 C44 1.394(3) . ?
C44 C45 1.386(3) . ?
C44 H29 0.9500 . ?
C45 C46 1.399(3) . ?
C45 H30 0.9500 . ?
C46 N2 1.397(3) . ?
C46 C47 1.400(3) . ?
C47 C48 1.388(3) . ?
C47 H31 0.9500 . ?
C48 H32 0.9500 . ?
N2 C56 1.436(3) . ?
N2 C49 1.439(3) . ?
C49 C54 1.382(3) . ?
C49 C50 1.394(3) . ?
C50 C51 1.380(3) . ?
C50 H33 0.9500 . ?
C51 C52 1.392(3) . ?
C51 H34 0.9500 . ?
C52 O3 1.370(3) . ?
C52 C53 1.385(3) . ?
C53 C54 1.391(3) . ?
C53 H35 0.9500 . ?
C54 H36 0.9500 . ?
O3 C55 1.432(3) . ?
C55 H37 0.9800 . ?
C55 H38 0.9800 . ?
C55 H39 0.9800 . ?
C56 C61 1.386(3) . ?
C56 C57 1.390(3) . ?
C57 C58 1.384(3) . ?
C57 H40 0.9500 . ?
C58 C59 1.392(3) . ?
C58 H41 0.9500 . ?
C59 O4 1.375(3) . ?
C59 C60 1.388(3) . ?
C60 C61 1.387(3) . ?
C60 H42 0.9500 . ?
C61 H43 0.9500 . ?
O4 C62 1.435(3) . ?
C62 H44 0.9800 . ?
C62 H45 0.9800 . ?
C62 H46 0.9800 . ?
C63 Cl1 1.732(4) . ?
C63 Cl2 1.766(3) . ?
C63 H47 0.9900 . ?
C63 H48 0.9900 . ?
C64 Cl3 1.697(17) . ?
C64 Cl4 1.765(17) . ?
C64 H49 0.9900 . ?
C64 H50 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
C4 C1 C22 122.72(19) . . ?
C4 C1 S1 109.46(15) . . ?
C22 C1 S1 127.55(16) . . ?
C2 S1 C1 92.42(10) . . ?
C3 C2 C23 130.7(2) . . ?
C3 C2 S1 109.01(16) . . ?
C23 C2 S1 120.31(17) . . ?
C2 C3 C4 117.7(2) . . ?
C2 C3 H1 121.2 . . ?
C4 C3 H1 121.2 . . ?
C1 C4 C3 111.4(2) . . ?
C1 C4 C5 120.43(19) . . ?
C3 C4 C5 128.1(2) . . ?
C6 C5 C10 120.0(2) . . ?
C6 C5 C4 121.7(2) . . ?
C10 C5 C4 118.3(2) . . ?
C7 C6 C5 121.2(2) . . ?
C7 C6 H2 119.4 . . ?
C5 C6 H2 119.4 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H3 119.7 . . ?
C8 C7 H3 119.7 . . ?
C9 C8 C7 119.3(2) . . ?
C9 C8 H4 120.4 . . ?
C7 C8 H4 120.4 . . ?
C8 C9 C10 121.2(2) . . ?
C8 C9 H5 119.4 . . ?
C10 C9 H5 119.4 . . ?
C5 C10 C9 117.4(2) . . ?
C5 C10 C11 120.67(19) . . ?
C9 C10 C11 121.97(19) . . ?
C22 C11 C12 117.27(19) . . ?
C22 C11 C10 119.81(18) . . ?
C12 C11 C10 122.75(19) . . ?
C15 C12 C11 122.69(19) . . ?
C15 C12 S2 109.41(15) . . ?
C11 C12 S2 127.63(16) . . ?
C13 S2 C12 92.95(10) . . ?
C14 C13 C43 131.4(2) . . ?
C14 C13 S2 109.22(17) . . ?
C43 C13 S2 119.40(17) . . ?
C13 C14 C15 116.6(2) . . ?
C13 C14 H6 121.7 . . ?
C15 C14 H6 121.7 . . ?
C12 C15 C14 111.9(2) . . ?
C12 C15 C16 120.47(19) . . ?
C14 C15 C16 127.7(2) . . ?
C17 C16 C21 120.5(2) . . ?
C17 C16 C15 121.76(19) . . ?
C21 C16 C15 117.77(19) . . ?
C18 C17 C16 121.2(2) . . ?
C18 C17 H7 119.4 . . ?
C16 C17 H7 119.4 . . ?
C17 C18 C19 120.4(2) . . ?
C17 C18 H8 119.8 . . ?
C19 C18 H8 119.8 . . ?
C20 C19 C18 119.7(2) . . ?
C20 C19 H9 120.1 . . ?
C18 C19 H9 120.1 . . ?
C19 C20 C21 121.2(2) . . ?
C19 C20 H10 119.4 . . ?
C21 C20 H10 119.4 . . ?
C16 C21 C20 116.75(19) . . ?
C16 C21 C22 121.00(19) . . ?
C20 C21 C22 122.25(19) . . ?
C11 C22 C1 116.83(19) . . ?
C11 C22 C21 119.62(18) . . ?
C1 C22 C21 123.41(19) . . ?
C28 C23 C24 118.07(19) . . ?
C28 C23 C2 122.9(2) . . ?
C24 C23 C2 119.0(2) . . ?
C25 C24 C23 121.2(2) . . ?
C25 C24 H11 119.4 . . ?
C23 C24 H11 119.4 . . ?
C24 C25 C26 120.6(2) . . ?
C24 C25 H12 119.7 . . ?
C26 C25 H12 119.7 . . ?
C27 C26 C25 118.83(19) . . ?
C27 C26 N1 121.87(19) . . ?
C25 C26 N1 119.30(19) . . ?
C26 C27 C28 120.3(2) . . ?
C26 C27 H13 119.9 . . ?
C28 C27 H13 119.9 . . ?
C27 C28 C23 121.0(2) . . ?
C27 C28 H14 119.5 . . ?
C23 C28 H14 119.5 . . ?
C26 N1 C29 119.06(17) . . ?
C26 N1 C36 118.78(17) . . ?
C29 N1 C36 117.84(16) . . ?
C30 C29 C34 118.8(2) . . ?
C30 C29 N1 121.56(19) . . ?
C34 C29 N1 119.61(19) . . ?
C29 C30 C31 120.8(2) . . ?
C29 C30 H15 119.6 . . ?
C31 C30 H15 119.6 . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H16 120.1 . . ?
C30 C31 H16 120.1 . . ?
O1 C32 C31 124.40(19) . . ?
O1 C32 C33 115.79(19) . . ?
C31 C32 C33 119.8(2) . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H17 120.0 . . ?
C32 C33 H17 120.0 . . ?
C33 C34 C29 120.7(2) . . ?
C33 C34 H18 119.6 . . ?
C29 C34 H18 119.6 . . ?
C32 O1 C35 117.02(17) . . ?
O1 C35 H19 109.5 . . ?
O1 C35 H20 109.5 . . ?
H19 C35 H20 109.5 . . ?
O1 C35 H21 109.5 . . ?
H19 C35 H21 109.5 . . ?
H20 C35 H21 109.5 . . ?
C37 C36 C41 118.97(19) . . ?
C37 C36 N1 119.99(19) . . ?
C41 C36 N1 121.00(18) . . ?
C36 C37 C38 120.7(2) . . ?
C36 C37 H22 119.7 . . ?
C38 C37 H22 119.7 . . ?
C39 C38 C37 120.03(19) . . ?
C39 C38 H23 120.0 . . ?
C37 C38 H23 120.0 . . ?
O2 C39 C38 124.59(19) . . ?
O2 C39 C40 115.77(18) . . ?
C38 C39 C40 119.63(19) . . ?
C41 C40 C39 120.2(2) . . ?
C41 C40 H24 119.9 . . ?
C39 C40 H24 119.9 . . ?
C40 C41 C36 120.37(19) . . ?
C40 C41 H25 119.8 . . ?
C36 C41 H25 119.8 . . ?
C39 O2 C42 117.19(17) . . ?
O2 C42 H26 109.5 . . ?
O2 C42 H27 109.5 . . ?
H26 C42 H27 109.5 . . ?
O2 C42 H28 109.5 . . ?
H26 C42 H28 109.5 . . ?
H27 C42 H28 109.5 . . ?
C48 C43 C44 117.42(19) . . ?
C48 C43 C13 121.9(2) . . ?
C44 C43 C13 120.7(2) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H29 119.3 . . ?
C43 C44 H29 119.3 . . ?
C44 C45 C46 121.0(2) . . ?
C44 C45 H30 119.5 . . ?
C46 C45 H30 119.5 . . ?
N2 C46 C45 122.52(19) . . ?
N2 C46 C47 119.58(19) . . ?
C45 C46 C47 117.88(19) . . ?
C48 C47 C46 120.5(2) . . ?
C48 C47 H31 119.8 . . ?
C46 C47 H31 119.8 . . ?
C47 C48 C43 121.8(2) . . ?
C47 C48 H32 119.1 . . ?
C43 C48 H32 119.1 . . ?
C46 N2 C56 119.07(17) . . ?
C46 N2 C49 120.55(17) . . ?
C56 N2 C49 116.29(16) . . ?
C54 C49 C50 119.2(2) . . ?
C54 C49 N2 120.04(19) . . ?
C50 C49 N2 120.69(19) . . ?
C51 C50 C49 120.4(2) . . ?
C51 C50 H33 119.8 . . ?
C49 C50 H33 119.8 . . ?
C50 C51 C52 120.0(2) . . ?
C50 C51 H34 120.0 . . ?
C52 C51 H34 120.0 . . ?
O3 C52 C53 124.9(2) . . ?
O3 C52 C51 115.05(19) . . ?
C53 C52 C51 120.0(2) . . ?
C52 C53 C54 119.5(2) . . ?
C52 C53 H35 120.2 . . ?
C54 C53 H35 120.2 . . ?
C49 C54 C53 120.8(2) . . ?
C49 C54 H36 119.6 . . ?
C53 C54 H36 119.6 . . ?
C52 O3 C55 117.41(18) . . ?
O3 C55 H37 109.5 . . ?
O3 C55 H38 109.5 . . ?
H37 C55 H38 109.5 . . ?
O3 C55 H39 109.5 . . ?
H37 C55 H39 109.5 . . ?
H38 C55 H39 109.5 . . ?
C61 C56 C57 119.2(2) . . ?
C61 C56 N2 120.81(19) . . ?
C57 C56 N2 120.00(19) . . ?
C58 C57 C56 120.3(2) . . ?
C58 C57 H40 119.8 . . ?
C56 C57 H40 119.8 . . ?
C57 C58 C59 119.9(2) . . ?
C57 C58 H41 120.1 . . ?
C59 C58 H41 120.1 . . ?
O4 C59 C60 123.8(2) . . ?
O4 C59 C58 115.89(19) . . ?
C60 C59 C58 120.3(2) . . ?
C61 C60 C59 119.1(2) . . ?
C61 C60 H42 120.5 . . ?
C59 C60 H42 120.5 . . ?
C56 C61 C60 121.2(2) . . ?
C56 C61 H43 119.4 . . ?
C60 C61 H43 119.4 . . ?
C59 O4 C62 117.08(18) . . ?
O4 C62 H44 109.5 . . ?
O4 C62 H45 109.5 . . ?
H44 C62 H45 109.5 . . ?
O4 C62 H46 109.5 . . ?
H44 C62 H46 109.5 . . ?
H45 C62 H46 109.5 . . ?
Cl1 C63 Cl2 112.26(18) . . ?
Cl1 C63 H47 109.2 . . ?
Cl2 C63 H47 109.2 . . ?
Cl1 C63 H48 109.2 . . ?
Cl2 C63 H48 109.2 . . ?
H47 C63 H48 107.9 . . ?
Cl3 C64 Cl4 114.5(12) . . ?
Cl3 C64 H49 108.6 . . ?
Cl4 C64 H49 108.6 . . ?
Cl3 C64 H50 108.6 . . ?
Cl4 C64 H50 108.6 . . ?
H49 C64 H50 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
C4 C1 S1 C2 -0.30(16) . . . . ?
C22 C1 S1 C2 -174.35(19) . . . . ?
C1 S1 C2 C3 0.32(17) . . . . ?
C1 S1 C2 C23 179.91(17) . . . . ?
C23 C2 C3 C4 -179.8(2) . . . . ?
S1 C2 C3 C4 -0.3(3) . . . . ?
C22 C1 C4 C3 174.60(19) . . . . ?
S1 C1 C4 C3 0.2(2) . . . . ?
C22 C1 C4 C5 -6.7(3) . . . . ?
S1 C1 C4 C5 178.94(16) . . . . ?
C2 C3 C4 C1 0.0(3) . . . . ?
C2 C3 C4 C5 -178.6(2) . . . . ?
C1 C4 C5 C6 -176.1(2) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C1 C4 C5 C10 2.8(3) . . . . ?
C3 C4 C5 C10 -178.7(2) . . . . ?
C10 C5 C6 C7 -3.3(4) . . . . ?
C4 C5 C6 C7 175.6(2) . . . . ?
C5 C6 C7 C8 -1.3(4) . . . . ?
C6 C7 C8 C9 2.4(4) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
C6 C5 C10 C9 6.5(3) . . . . ?
C4 C5 C10 C9 -172.5(2) . . . . ?
C6 C5 C10 C11 -174.2(2) . . . . ?
C4 C5 C10 C11 6.8(3) . . . . ?
C8 C9 C10 C5 -5.4(3) . . . . ?
C8 C9 C10 C11 175.3(2) . . . . ?
C5 C10 C11 C22 -13.0(3) . . . . ?
C9 C10 C11 C22 166.3(2) . . . . ?
C5 C10 C11 C12 162.2(2) . . . . ?
C9 C10 C11 C12 -18.5(3) . . . . ?
C22 C11 C12 C15 -0.3(3) . . . . ?
C10 C11 C12 C15 -175.62(19) . . . . ?
C22 C11 C12 S2 172.98(16) . . . . ?
C10 C11 C12 S2 -2.3(3) . . . . ?
C15 C12 S2 C13 0.34(16) . . . . ?
C11 C12 S2 C13 -173.70(19) . . . . ?
C12 S2 C13 C14 -0.49(17) . . . . ?
C12 S2 C13 C43 178.18(17) . . . . ?
C43 C13 C14 C15 -177.9(2) . . . . ?
S2 C13 C14 C15 0.5(2) . . . . ?
C11 C12 C15 C14 174.28(19) . . . . ?
S2 C12 C15 C14 -0.1(2) . . . . ?
C11 C12 C15 C16 -5.9(3) . . . . ?
S2 C12 C15 C16 179.66(16) . . . . ?
C13 C14 C15 C12 -0.3(3) . . . . ?
C13 C14 C15 C16 180.0(2) . . . . ?
C12 C15 C16 C17 -176.46(19) . . . . ?
C14 C15 C16 C17 3.3(3) . . . . ?
C12 C15 C16 C21 2.7(3) . . . . ?
C14 C15 C16 C21 -177.5(2) . . . . ?
C21 C16 C17 C18 -2.6(3) . . . . ?
C15 C16 C17 C18 176.6(2) . . . . ?
C16 C17 C18 C19 -1.8(3) . . . . ?
C17 C18 C19 C20 2.3(3) . . . . ?
C18 C19 C20 C21 1.5(3) . . . . ?
C17 C16 C21 C20 6.0(3) . . . . ?
C15 C16 C21 C20 -173.20(19) . . . . ?
C17 C16 C21 C22 -174.34(19) . . . . ?
C15 C16 C21 C22 6.4(3) . . . . ?
C19 C20 C21 C16 -5.5(3) . . . . ?
C19 C20 C21 C22 174.8(2) . . . . ?
C12 C11 C22 C1 -166.45(18) . . . . ?
C10 C11 C22 C1 9.0(3) . . . . ?
C12 C11 C22 C21 9.4(3) . . . . ?
C10 C11 C22 C21 -175.14(18) . . . . ?
C4 C1 C22 C11 0.6(3) . . . . ?
S1 C1 C22 C11 173.90(15) . . . . ?
C4 C1 C22 C21 -175.13(19) . . . . ?
S1 C1 C22 C21 -1.8(3) . . . . ?
C16 C21 C22 C11 -12.8(3) . . . . ?
C20 C21 C22 C11 166.8(2) . . . . ?
C16 C21 C22 C1 162.82(19) . . . . ?
C20 C21 C22 C1 -17.6(3) . . . . ?
C3 C2 C23 C28 -150.8(2) . . . . ?
S1 C2 C23 C28 29.7(3) . . . . ?
C3 C2 C23 C24 27.8(3) . . . . ?
S1 C2 C23 C24 -151.68(17) . . . . ?
C28 C23 C24 C25 0.3(3) . . . . ?
C2 C23 C24 C25 -178.37(19) . . . . ?
C23 C24 C25 C26 1.1(3) . . . . ?
C24 C25 C26 C27 -1.3(3) . . . . ?
C24 C25 C26 N1 178.57(19) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
N1 C26 C27 C28 -179.68(19) . . . . ?
C26 C27 C28 C23 1.2(3) . . . . ?
C24 C23 C28 C27 -1.5(3) . . . . ?
C2 C23 C28 C27 177.20(19) . . . . ?
C27 C26 N1 C29 -21.6(3) . . . . ?
C25 C26 N1 C29 158.55(19) . . . . ?
C27 C26 N1 C36 134.6(2) . . . . ?
C25 C26 N1 C36 -45.3(3) . . . . ?
C26 N1 C29 C30 113.2(2) . . . . ?
C36 N1 C29 C30 -43.2(3) . . . . ?
C26 N1 C29 C34 -66.3(3) . . . . ?
C36 N1 C29 C34 137.3(2) . . . . ?
C34 C29 C30 C31 -0.6(3) . . . . ?
N1 C29 C30 C31 180.0(2) . . . . ?
C29 C30 C31 C32 1.6(3) . . . . ?
C30 C31 C32 O1 177.9(2) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
O1 C32 C33 C34 -179.1(2) . . . . ?
C31 C32 C33 C34 0.2(3) . . . . ?
C32 C33 C34 C29 0.8(3) . . . . ?
C30 C29 C34 C33 -0.6(3) . . . . ?
N1 C29 C34 C33 178.8(2) . . . . ?
C31 C32 O1 C35 -5.9(3) . . . . ?
C33 C32 O1 C35 173.4(2) . . . . ?
C26 N1 C36 C37 140.2(2) . . . . ?
C29 N1 C36 C37 -63.3(3) . . . . ?
C26 N1 C36 C41 -41.9(3) . . . . ?
C29 N1 C36 C41 114.6(2) . . . . ?
C41 C36 C37 C38 -3.2(3) . . . . ?
N1 C36 C37 C38 174.76(19) . . . . ?
C36 C37 C38 C39 1.8(3) . . . . ?
C37 C38 C39 O2 -178.2(2) . . . . ?
C37 C38 C39 C40 1.3(3) . . . . ?
O2 C39 C40 C41 176.44(19) . . . . ?
C38 C39 C40 C41 -3.1(3) . . . . ?
C39 C40 C41 C36 1.7(3) . . . . ?
C37 C36 C41 C40 1.4(3) . . . . ?
N1 C36 C41 C40 -176.53(19) . . . . ?
C38 C39 O2 C42 -0.4(3) . . . . ?
C40 C39 O2 C42 -179.9(2) . . . . ?
C14 C13 C43 C48 173.0(2) . . . . ?
S2 C13 C43 C48 -5.3(3) . . . . ?
C14 C13 C43 C44 -6.0(4) . . . . ?
S2 C13 C43 C44 175.62(16) . . . . ?
C48 C43 C44 C45 1.8(3) . . . . ?
C13 C43 C44 C45 -179.1(2) . . . . ?
C43 C44 C45 C46 -0.6(3) . . . . ?
C44 C45 C46 N2 -179.9(2) . . . . ?
C44 C45 C46 C47 -1.4(3) . . . . ?
N2 C46 C47 C48 -179.2(2) . . . . ?
C45 C46 C47 C48 2.3(3) . . . . ?
C46 C47 C48 C43 -1.1(3) . . . . ?
C44 C43 C48 C47 -0.9(3) . . . . ?
C13 C43 C48 C47 180.0(2) . . . . ?
C45 C46 N2 C56 -150.0(2) . . . . ?
C47 C46 N2 C56 31.5(3) . . . . ?
C45 C46 N2 C49 6.4(3) . . . . ?
C47 C46 N2 C49 -172.06(19) . . . . ?
C46 N2 C49 C54 77.1(3) . . . . ?
C56 N2 C49 C54 -125.8(2) . . . . ?
C46 N2 C49 C50 -105.0(2) . . . . ?
C56 N2 C49 C50 52.1(3) . . . . ?
C54 C49 C50 C51 0.5(3) . . . . ?
N2 C49 C50 C51 -177.44(19) . . . . ?
C49 C50 C51 C52 0.3(3) . . . . ?
C50 C51 C52 O3 177.45(19) . . . . ?
C50 C51 C52 C53 -1.2(3) . . . . ?
O3 C52 C53 C54 -177.2(2) . . . . ?
C51 C52 C53 C54 1.3(3) . . . . ?
C50 C49 C54 C53 -0.4(3) . . . . ?
N2 C49 C54 C53 177.6(2) . . . . ?
C52 C53 C54 C49 -0.5(3) . . . . ?
C53 C52 O3 C55 0.1(3) . . . . ?
C51 C52 O3 C55 -178.4(2) . . . . ?
C46 N2 C56 C61 59.4(3) . . . . ?
C49 N2 C56 C61 -98.0(2) . . . . ?
C46 N2 C56 C57 -121.9(2) . . . . ?
C49 N2 C56 C57 80.7(3) . . . . ?
C61 C56 C57 C58 0.9(3) . . . . ?
N2 C56 C57 C58 -177.81(19) . . . . ?
C56 C57 C58 C59 0.0(3) . . . . ?
C57 C58 C59 O4 179.00(19) . . . . ?
C57 C58 C59 C60 -0.6(3) . . . . ?
O4 C59 C60 C61 -179.29(19) . . . . ?
C58 C59 C60 C61 0.3(3) . . . . ?
C57 C56 C61 C60 -1.3(3) . . . . ?
N2 C56 C61 C60 177.47(19) . . . . ?
C59 C60 C61 C56 0.7(3) . . . . ?
C60 C59 O4 C62 -3.6(3) . . . . ?
C58 C59 O4 C62 176.83(19) . . . . ?

_refine_diff_density_max         1.081
_refine_diff_density_min         -0.529
_refine_diff_density_rms         0.053



_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P 1'
_diffrn_radiation_source         ?
_diffrn_radiation_monochromator  Confocal
_chemical_absolute_configuration ?
