# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_kusa-NCFP-thiol

#==============================================================================
# CHEMICAL DATA

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H20 F20 N4 S2, H2 O'
_chemical_formula_sum            'C56 H22 F20 N4 O S2'
_chemical_formula_weight         1210.89

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   17.201(6)
_cell_length_b                   15.424(4)
_cell_length_c                   19.135(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.208(5)
_cell_angle_gamma                90
_cell_volume                     4733(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7010
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.46

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_F_000             2424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.242
_shelx_estimated_absorpt_T_min   0.965
_shelx_estimated_absorpt_T_max   0.995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  0.995

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Varimax 50 kV 40 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            37458
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.366
_diffrn_reflns_theta_max         27.542
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10844
_reflns_number_gt                5376
_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       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_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)+(0.0800P)²+3.0000P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10844
_refine_ls_number_parameters     854
_refine_ls_number_restraints     306
_refine_ls_R_factor_all          0.1507
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.2284
_refine_ls_wR_factor_gt          0.1922
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.32359(8) 0.08093(9) 0.26676(7) 0.0625(3) Uani 1 1 d . . . . .
S2 S -0.04728(7) -0.04533(8) 0.59470(7) 0.0600(3) Uani 1 1 d . . . . .
F1 F 0.26248(15) -0.16946(19) 0.25707(16) 0.0721(8) Uani 1 1 d . . . . .
F2 F 0.35227(18) -0.2120(2) 0.17228(17) 0.0791(9) Uani 1 1 d . . . . .
F3 F 0.51387(17) -0.16306(18) 0.21361(17) 0.0742(8) Uani 1 1 d . . . . .
F4 F 0.59071(15) -0.08203(18) 0.34797(16) 0.0702(8) Uani 1 1 d . . . . .
F5 F 0.50303(15) -0.04403(18) 0.43623(15) 0.0654(7) Uani 1 1 d . . . . .
F11 F -0.01401(17) 0.1861(2) 0.59849(17) 0.0771(8) Uani 1 1 d . . . . .
F12 F -0.10401(18) 0.2123(2) 0.68583(18) 0.0806(9) Uani 1 1 d . . . . .
F13 F -0.0514(2) 0.1469(2) 0.82611(19) 0.0870(10) Uani 1 1 d . . . . .
F14 F 0.09505(19) 0.0530(2) 0.87981(18) 0.0855(9) Uani 1 1 d . . . . .
F15 F 0.17823(16) 0.01722(19) 0.78832(16) 0.0692(7) Uani 1 1 d . . . . .
F16 F 0.10698(19) -0.34588(17) 0.43020(18) 0.0743(8) Uani 1 1 d . . . . .
F17 F 0.0692(2) -0.5042(2) 0.4633(2) 0.1023(11) Uani 1 1 d . . . . .
F18 F 0.1024(3) -0.5505(2) 0.6072(3) 0.1206(14) Uani 1 1 d . . . . .
F19 F 0.1659(2) -0.4316(2) 0.7197(2) 0.1024(12) Uani 1 1 d . . . . .
F20 F 0.20520(18) -0.2722(2) 0.68684(17) 0.0806(9) Uani 1 1 d . . . . .
O1W O -0.0394(4) -0.2854(4) 0.5332(5) 0.155(2) Uani 1 1 d D . . . .
H1OA H -0.089(4) -0.251(5) 0.500(4) 0.186 Uiso 1 1 d D U . . .
H1OB H -0.073(5) -0.317(5) 0.559(5) 0.186 Uiso 1 1 d D U . . .
N1 N 0.2506(2) -0.1295(2) 0.4721(2) 0.0542(9) Uani 1 1 d . . . . .
H1N H 0.2334 -0.0785 0.4814 0.065 Uiso 1 1 calc R U . . .
N2 N 0.2986(2) 0.1569(2) 0.3845(2) 0.0557(9) Uani 1 1 d . . . . .
H2N H 0.2929 0.2078 0.3624 0.067 Uiso 1 1 calc R U . . .
N3 N 0.2092(2) 0.1292(2) 0.5632(2) 0.0508(9) Uani 1 1 d . . . . .
H3N H 0.2094 0.0799 0.5401 0.061 Uiso 1 1 calc R U . . .
N4 N 0.0699(2) -0.1415(2) 0.5675(2) 0.0542(9) Uani 1 1 d . . . . .
H4N H 0.0359 -0.1862 0.5539 0.065 Uiso 1 1 calc R U . . .
C1 C 0.2310(3) -0.2070(3) 0.4980(3) 0.0545(11) Uani 1 1 d . . . . .
C2 C 0.2765(3) -0.2726(3) 0.4724(3) 0.0627(12) Uani 1 1 d . . . . .
H2 H 0.2779 -0.3328 0.4830 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3162(3) -0.2340(3) 0.4313(3) 0.0632(13) Uani 1 1 d . . . . .
H3 H 0.3488 -0.2627 0.4075 0.076 Uiso 1 1 calc R U . . .
C4 C 0.3008(3) -0.1415(3) 0.4295(3) 0.0561(11) Uani 1 1 d . . . . .
C5 C 0.3311(2) -0.0782(3) 0.3967(3) 0.0518(11) Uani 1 1 d . . . . .
C6 C 0.3175(2) 0.0144(3) 0.4051(3) 0.0512(10) Uani 1 1 d . . . . .
C7 C 0.3145(3) 0.0803(3) 0.3547(3) 0.0562(11) Uani 1 1 d . . . . .
C8 C 0.3040(2) 0.0542(3) 0.4678(2) 0.0499(10) Uani 1 1 d . . . . .
H8 H 0.3028 0.0250 0.5111 0.060 Uiso 1 1 calc R U . . .
C9 C 0.2929(3) 0.1425(3) 0.4541(3) 0.0509(10) Uani 1 1 d . . . . .
C10 C 0.2821(3) 0.2147(3) 0.4995(3) 0.0549(11) Uani 1 1 d D . . . .
C11 C 0.2451(3) 0.2050(3) 0.5514(3) 0.0525(11) Uani 1 1 d . . . . .
C12 C 0.2340(3) 0.2667(3) 0.6047(3) 0.0592(12) Uani 1 1 d . . . . .
H12 H 0.2544 0.3245 0.6118 0.071 Uiso 1 1 calc R U . . .
C13 C 0.1909(3) 0.2294(3) 0.6418(3) 0.0569(11) Uani 1 1 d . . . . .
H13 H 0.1747 0.2567 0.6789 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1723(2) 0.1408(3) 0.6169(2) 0.0503(10) Uani 1 1 d . . . . .
C15 C 0.1293(2) 0.0780(3) 0.6379(2) 0.0498(10) Uani 1 1 d . . . . .
C16 C 0.1212(2) -0.0105(3) 0.6091(2) 0.0494(10) Uani 1 1 d . . . . .
C17 C 0.0515(3) -0.0644(3) 0.5928(3) 0.0535(11) Uani 1 1 d . . . . .
C18 C 0.1824(3) -0.0597(3) 0.5914(3) 0.0521(11) Uani 1 1 d . . . . .
H18 H 0.2366 -0.0403 0.5965 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1492(3) -0.1394(3) 0.5661(3) 0.0531(11) Uani 1 1 d . . . . .
C20 C 0.1840(3) -0.2162(3) 0.5405(3) 0.0545(11) Uani 1 1 d . . . . .
C21 C 0.3801(3) -0.1042(3) 0.3502(3) 0.0517(11) Uani 1 1 d . . . . .
C22 C 0.3438(3) -0.1490(3) 0.2824(3) 0.0567(11) Uani 1 1 d . . . . .
C23 C 0.3890(3) -0.1690(3) 0.2376(3) 0.0592(12) Uani 1 1 d . . . . .
C24 C 0.4709(3) -0.1446(3) 0.2580(3) 0.0589(12) Uani 1 1 d . . . . .
C25 C 0.5096(3) -0.1036(3) 0.3257(3) 0.0554(11) Uani 1 1 d . . . . .
C26 C 0.4646(3) -0.0846(3) 0.3710(3) 0.0538(11) Uani 1 1 d . . . . .
C27 C 0.4313(3) 0.1072(3) 0.2900(3) 0.0605(12) Uani 1 1 d . . . . .
C28 C 0.4633(3) 0.0936(3) 0.2332(3) 0.0695(14) Uani 1 1 d . . . . .
H28 H 0.4293 0.0693 0.1866 0.083 Uiso 1 1 calc R U . . .
C29 C 0.5469(4) 0.1164(4) 0.2462(4) 0.0820(17) Uani 1 1 d . . . . .
H29 H 0.5690 0.1073 0.2079 0.098 Uiso 1 1 calc R U . . .
C30 C 0.5956(3) 0.1509(4) 0.3121(4) 0.0748(15) Uani 1 1 d . . . . .
H30 H 0.6514 0.1672 0.3199 0.090 Uiso 1 1 calc R U . . .
C31 C 0.5639(3) 0.1627(4) 0.3689(3) 0.0774(15) Uani 1 1 d . . . . .
H31 H 0.5986 0.1857 0.4159 0.093 Uiso 1 1 calc R U . . .
C32 C 0.4824(3) 0.1411(3) 0.3573(3) 0.0681(13) Uani 1 1 d . . . . .
H32 H 0.4614 0.1498 0.3964 0.082 Uiso 1 1 calc R U . . .
C33 C 0.3025(8) 0.3056(7) 0.4827(13) 0.065(4) Uani 0.614(9) 1 d D U P A 1
C34 C 0.2452(8) 0.3736(7) 0.4622(9) 0.074(4) Uani 0.614(9) 1 d D U P A 1
C35 C 0.2669(8) 0.4543(6) 0.4446(6) 0.076(3) Uani 0.614(9) 1 d D U P A 1
C36 C 0.3455(9) 0.4685(6) 0.4465(7) 0.075(3) Uani 0.614(9) 1 d D U P A 1
C37 C 0.4055(7) 0.4032(7) 0.4661(7) 0.077(3) Uani 0.614(9) 1 d D U P A 1
C38 C 0.3804(7) 0.3232(7) 0.4823(9) 0.064(3) Uani 0.614(9) 1 d D U P A 1
F6 F 0.1670(6) 0.3614(7) 0.4592(8) 0.086(3) Uani 0.614(9) 1 d D U P A 1
F7 F 0.2140(6) 0.5186(3) 0.4257(3) 0.090(2) Uani 0.614(9) 1 d D U P A 1
F8 F 0.3677(5) 0.5481(3) 0.4298(4) 0.100(3) Uani 0.614(9) 1 d D U P A 1
F9 F 0.4830(5) 0.4163(4) 0.4688(4) 0.089(2) Uani 0.614(9) 1 d D U P A 1
F10 F 0.4401(7) 0.2605(6) 0.5026(7) 0.072(3) Uani 0.614(9) 1 d D U P A 1
C33A C 0.3251(10) 0.2945(9) 0.4880(18) 0.048(4) Uani 0.386(9) 1 d D U P A 2
C34A C 0.2830(10) 0.3737(9) 0.4730(11) 0.054(4) Uani 0.386(9) 1 d D U P A 2
C36A C 0.3150(10) 0.4454(8) 0.4520(10) 0.060(4) Uani 0.386(9) 1 d D U P A 2
C35A C 0.3941(12) 0.4435(11) 0.4527(13) 0.076(5) Uani 0.386(9) 1 d D U P A 2
C37A C 0.4426(9) 0.3687(10) 0.4731(9) 0.067(4) Uani 0.386(9) 1 d D U P A 2
C38A C 0.4045(10) 0.2991(11) 0.4907(12) 0.050(4) Uani 0.386(9) 1 d D U P A 2
F6A F 0.2023(8) 0.3780(9) 0.4689(10) 0.063(3) Uani 0.386(9) 1 d D U P A 2
F7A F 0.2748(6) 0.5177(5) 0.4318(6) 0.079(3) Uani 0.386(9) 1 d D U P A 2
F8A F 0.4300(7) 0.5108(7) 0.4329(6) 0.108(4) Uani 0.386(9) 1 d D U P A 2
F9A F 0.5225(5) 0.3632(8) 0.4768(6) 0.091(3) Uani 0.386(9) 1 d D U P A 2
F10A F 0.4533(11) 0.2257(10) 0.5131(12) 0.063(3) Uani 0.386(9) 1 d D U P A 2
C39 C 0.0861(3) 0.1021(3) 0.6907(3) 0.0550(11) Uani 1 1 d . . . . .
C40 C 0.0139(3) 0.1532(3) 0.6675(3) 0.0589(12) Uani 1 1 d . . . . .
C41 C -0.0323(3) 0.1679(3) 0.7123(3) 0.0653(13) Uani 1 1 d . . . . .
C42 C -0.0057(3) 0.1337(3) 0.7830(3) 0.0655(13) Uani 1 1 d . . . . .
C43 C 0.0674(3) 0.0859(3) 0.8098(3) 0.0659(13) Uani 1 1 d . . . . .
C44 C 0.1102(3) 0.0688(3) 0.7628(3) 0.0558(11) Uani 1 1 d . . . . .
C45 C -0.0387(3) -0.0820(3) 0.6848(3) 0.0557(11) Uani 1 1 d . . . . .
C46 C -0.1028(3) -0.0600(4) 0.7099(3) 0.0758(15) Uani 1 1 d . . . . .
H46 H -0.1488 -0.0269 0.6787 0.091 Uiso 1 1 calc R U . . .
C47 C -0.0999(4) -0.0857(5) 0.7790(3) 0.098(2) Uani 1 1 d . . . . .
H47 H -0.1445 -0.0713 0.7949 0.118 Uiso 1 1 calc R U . . .
C48 C -0.0333(4) -0.1322(4) 0.8257(3) 0.0845(17) Uani 1 1 d . . . . .
H48 H -0.0326 -0.1501 0.8734 0.101 Uiso 1 1 calc R U . . .
C49 C 0.0311(3) -0.1525(3) 0.8044(3) 0.0723(14) Uani 1 1 d . . . . .
H49 H 0.0781 -0.1824 0.8379 0.087 Uiso 1 1 calc R U . . .
C50 C 0.0286(3) -0.1293(3) 0.7325(3) 0.0637(13) Uani 1 1 d . . . . .
H50 H 0.0727 -0.1458 0.7165 0.076 Uiso 1 1 calc R U . . .
C51 C 0.1605(3) -0.3030(3) 0.5577(3) 0.0564(11) Uani 1 1 d . . . . .
C52 C 0.1249(3) -0.3648(3) 0.5035(3) 0.0665(13) Uani 1 1 d . . . . .
C53 C 0.1049(4) -0.4475(4) 0.5195(4) 0.0789(16) Uani 1 1 d . . . . .
C54 C 0.1200(4) -0.4696(4) 0.5916(4) 0.0817(17) Uani 1 1 d . . . . .
C55 C 0.1510(3) -0.4099(4) 0.6467(4) 0.0773(16) Uani 1 1 d . . . . .
C56 C 0.1719(3) -0.3282(4) 0.6306(3) 0.0636(13) Uani 1 1 d . . . . .


_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
S1 C7 1.746(5) . ?
S1 C27 1.788(5) . ?
S2 C17 1.738(4) . ?
S2 C45 1.769(5) . ?
F1 C22 1.342(5) . ?
F2 C23 1.352(5) . ?
F3 C24 1.342(5) . ?
F4 C25 1.346(5) . ?
F5 C26 1.337(5) . ?
F11 C40 1.331(5) . ?
F12 C41 1.340(5) . ?
F13 C42 1.345(5) . ?
F14 C43 1.348(5) . ?
F15 C44 1.352(5) . ?
F16 C52 1.355(6) . ?
F17 C53 1.349(7) . ?
F18 C54 1.343(6) . ?
F19 C55 1.368(6) . ?
F20 C56 1.337(6) . ?
O1W H1OA 1.02(2) . ?
O1W H1OB 1.02(2) . ?
N1 C1 1.382(6) . ?
N1 C4 1.399(5) . ?
N1 H1N 0.8800 . ?
N2 C7 1.382(6) . ?
N2 C9 1.387(5) . ?
N2 H2N 0.8800 . ?
N3 C11 1.379(5) . ?
N3 C14 1.401(5) . ?
N3 H3N 0.8800 . ?
N4 C17 1.364(5) . ?
N4 C19 1.374(5) . ?
N4 H4N 0.8800 . ?
C1 C20 1.347(6) . ?
C1 C2 1.468(6) . ?
C2 C3 1.351(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.449(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(6) . ?
C5 C6 1.466(6) . ?
C5 C21 1.485(5) . ?
C6 C7 1.388(6) . ?
C6 C8 1.439(6) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.465(6) . ?
C10 C11 1.368(6) . ?
C10 C33A 1.493(12) . ?
C10 C33 1.509(9) . ?
C11 C12 1.456(6) . ?
C12 C13 1.330(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.444(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.364(6) . ?
C15 C16 1.460(6) . ?
C15 C39 1.501(5) . ?
C16 C17 1.399(6) . ?
C16 C18 1.433(5) . ?
C18 C19 1.369(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.486(6) . ?
C20 C51 1.470(6) . ?
C21 C26 1.394(6) . ?
C21 C22 1.402(6) . ?
C22 C23 1.384(6) . ?
C23 C24 1.372(6) . ?
C24 C25 1.378(6) . ?
C25 C26 1.386(6) . ?
C27 C32 1.374(7) . ?
C27 C28 1.401(6) . ?
C28 C29 1.413(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.346(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.378(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.370(10) . ?
C33 C34 1.394(10) . ?
C34 F6 1.339(12) . ?
C34 C35 1.376(11) . ?
C35 F7 1.306(10) . ?
C35 C36 1.356(11) . ?
C36 F8 1.359(9) . ?
C36 C37 1.394(12) . ?
C37 F9 1.331(10) . ?
C37 C38 1.379(10) . ?
C38 F10 1.360(10) . ?
C33A C38A 1.350(14) . ?
C33A C34A 1.397(15) . ?
C34A C36A 1.359(15) . ?
C34A F6A 1.362(14) . ?
C36A F7A 1.295(14) . ?
C36A C35A 1.356(17) . ?
C35A F8A 1.332(14) . ?
C35A C37A 1.394(17) . ?
C37A F9A 1.354(14) . ?
C37A C38A 1.362(15) . ?
C38A F10A 1.383(15) . ?
C39 C44 1.388(6) . ?
C39 C40 1.401(6) . ?
C40 C41 1.382(6) . ?
C41 C42 1.367(7) . ?
C42 C43 1.387(7) . ?
C43 C44 1.378(6) . ?
C45 C50 1.393(6) . ?
C45 C46 1.394(6) . ?
C46 C47 1.363(8) . ?
C46 H46 0.9500 . ?
C47 C48 1.372(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.349(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.408(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.378(7) . ?
C51 C56 1.392(6) . ?
C52 C53 1.385(7) . ?
C53 C54 1.352(8) . ?
C54 C55 1.356(9) . ?
C55 C56 1.376(8) . ?

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
C7 S1 C27 102.0(2) . . ?
C17 S2 C45 103.2(2) . . ?
H1OA O1W H1OB 93(7) . . ?
C1 N1 C4 112.1(3) . . ?
C1 N1 H1N 124.0 . . ?
C4 N1 H1N 124.0 . . ?
C7 N2 C9 110.6(4) . . ?
C7 N2 H2N 124.7 . . ?
C9 N2 H2N 124.7 . . ?
C11 N3 C14 111.1(3) . . ?
C11 N3 H3N 124.4 . . ?
C14 N3 H3N 124.4 . . ?
C17 N4 C19 110.2(4) . . ?
C17 N4 H4N 124.9 . . ?
C19 N4 H4N 124.9 . . ?
C20 C1 N1 125.8(4) . . ?
C20 C1 C2 129.8(4) . . ?
N1 C1 C2 104.4(4) . . ?
C3 C2 C1 109.5(4) . . ?
C3 C2 H2 125.2 . . ?
C1 C2 H2 125.2 . . ?
C2 C3 C4 108.7(4) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 H3 125.6 . . ?
C5 C4 N1 126.4(4) . . ?
C5 C4 C3 128.3(4) . . ?
N1 C4 C3 105.2(4) . . ?
C4 C5 C6 123.0(4) . . ?
C4 C5 C21 118.5(4) . . ?
C6 C5 C21 118.5(4) . . ?
C7 C6 C8 106.9(4) . . ?
C7 C6 C5 127.2(4) . . ?
C8 C6 C5 125.9(4) . . ?
N2 C7 C6 107.6(4) . . ?
N2 C7 S1 119.5(4) . . ?
C6 C7 S1 132.8(4) . . ?
C9 C8 C6 108.2(4) . . ?
C9 C8 H8 125.9 . . ?
C6 C8 H8 125.9 . . ?
N2 C9 C8 106.7(4) . . ?
N2 C9 C10 121.1(4) . . ?
C8 C9 C10 132.2(4) . . ?
C11 C10 C9 122.7(4) . . ?
C11 C10 C33A 125.6(12) . . ?
C9 C10 C33A 111.3(11) . . ?
C11 C10 C33 117.5(8) . . ?
C9 C10 C33 119.3(8) . . ?
C10 C11 N3 124.4(4) . . ?
C10 C11 C12 130.5(4) . . ?
N3 C11 C12 105.1(4) . . ?
C13 C12 C11 109.3(4) . . ?
C13 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
C12 C13 C14 109.5(4) . . ?
C12 C13 H13 125.3 . . ?
C14 C13 H13 125.3 . . ?
C15 C14 N3 124.2(4) . . ?
C15 C14 C13 130.8(4) . . ?
N3 C14 C13 104.9(4) . . ?
C14 C15 C16 122.7(4) . . ?
C14 C15 C39 118.4(4) . . ?
C16 C15 C39 118.9(4) . . ?
C17 C16 C18 106.0(4) . . ?
C17 C16 C15 126.7(4) . . ?
C18 C16 C15 127.3(4) . . ?
N4 C17 C16 107.9(3) . . ?
N4 C17 S2 120.6(3) . . ?
C16 C17 S2 131.3(3) . . ?
C19 C18 C16 108.2(4) . . ?
C19 C18 H18 125.9 . . ?
C16 C18 H18 125.9 . . ?
C18 C19 N4 107.7(4) . . ?
C18 C19 C20 131.8(4) . . ?
N4 C19 C20 120.5(4) . . ?
C1 C20 C51 120.3(4) . . ?
C1 C20 C19 121.1(4) . . ?
C51 C20 C19 118.4(4) . . ?
C26 C21 C22 116.1(4) . . ?
C26 C21 C5 122.0(4) . . ?
C22 C21 C5 121.9(4) . . ?
F1 C22 C23 118.0(4) . . ?
F1 C22 C21 120.5(4) . . ?
C23 C22 C21 121.5(4) . . ?
F2 C23 C24 119.0(4) . . ?
F2 C23 C22 120.2(4) . . ?
C24 C23 C22 120.8(5) . . ?
F3 C24 C23 120.4(4) . . ?
F3 C24 C25 120.2(4) . . ?
C23 C24 C25 119.3(4) . . ?
F4 C25 C24 120.3(4) . . ?
F4 C25 C26 119.9(4) . . ?
C24 C25 C26 119.8(4) . . ?
F5 C26 C25 119.0(4) . . ?
F5 C26 C21 118.7(4) . . ?
C25 C26 C21 122.4(4) . . ?
C32 C27 C28 119.1(5) . . ?
C32 C27 S1 125.0(4) . . ?
C28 C27 S1 115.9(4) . . ?
C27 C28 C29 119.2(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.8(5) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C29 C30 C31 119.7(5) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.4(6) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C27 C32 C31 120.8(5) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C38 C33 C34 116.3(8) . . ?
C38 C33 C10 119.2(8) . . ?
C34 C33 C10 124.3(8) . . ?
F6 C34 C35 118.3(11) . . ?
F6 C34 C33 120.2(10) . . ?
C35 C34 C33 121.5(9) . . ?
F7 C35 C36 118.2(9) . . ?
F7 C35 C34 122.1(10) . . ?
C36 C35 C34 119.7(9) . . ?
C35 C36 F8 120.2(10) . . ?
C35 C36 C37 121.7(8) . . ?
F8 C36 C37 118.2(10) . . ?
F9 C37 C38 121.2(10) . . ?
F9 C37 C36 122.4(9) . . ?
C38 C37 C36 116.4(9) . . ?
F10 C38 C33 119.8(9) . . ?
F10 C38 C37 115.8(10) . . ?
C33 C38 C37 124.4(9) . . ?
C38A C33A C34A 113.8(11) . . ?
C38A C33A C10 125.9(11) . . ?
C34A C33A C10 120.3(11) . . ?
C36A C34A F6A 117.2(13) . . ?
C36A C34A C33A 122.5(14) . . ?
F6A C34A C33A 119.7(12) . . ?
F7A C36A C35A 116.6(12) . . ?
F7A C36A C34A 123.9(14) . . ?
C35A C36A C34A 119.5(14) . . ?
F8A C35A C36A 123.2(15) . . ?
F8A C35A C37A 115.6(14) . . ?
C36A C35A C37A 121.1(12) . . ?
F9A C37A C38A 120.5(13) . . ?
F9A C37A C35A 124.1(12) . . ?
C38A C37A C35A 115.4(13) . . ?
C33A C38A C37A 127.1(14) . . ?
C33A C38A F10A 117.5(13) . . ?
C37A C38A F10A 115.4(14) . . ?
C44 C39 C40 115.8(4) . . ?
C44 C39 C15 122.3(4) . . ?
C40 C39 C15 121.6(4) . . ?
F11 C40 C41 118.1(4) . . ?
F11 C40 C39 119.3(4) . . ?
C41 C40 C39 122.6(5) . . ?
F12 C41 C42 120.3(4) . . ?
F12 C41 C40 120.4(5) . . ?
C42 C41 C40 119.3(5) . . ?
F13 C42 C41 119.2(5) . . ?
F13 C42 C43 120.4(5) . . ?
C41 C42 C43 120.4(4) . . ?
F14 C43 C44 119.8(5) . . ?
F14 C43 C42 121.0(4) . . ?
C44 C43 C42 119.2(5) . . ?
F15 C44 C43 118.3(4) . . ?
F15 C44 C39 119.0(4) . . ?
C43 C44 C39 122.7(4) . . ?
C50 C45 C46 118.4(5) . . ?
C50 C45 S2 124.2(3) . . ?
C46 C45 S2 117.4(4) . . ?
C47 C46 C45 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C45 C46 H46 119.8 . . ?
C46 C47 C48 120.9(5) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 H47 119.6 . . ?
C49 C48 C47 120.5(5) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 119.9(5) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 119.8(5) . . ?
C45 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C56 115.1(5) . . ?
C52 C51 C20 123.1(4) . . ?
C56 C51 C20 121.9(5) . . ?
F16 C52 C51 120.2(4) . . ?
F16 C52 C53 116.4(5) . . ?
C51 C52 C53 123.4(5) . . ?
F17 C53 C54 120.9(5) . . ?
F17 C53 C52 120.0(6) . . ?
C54 C53 C52 119.0(6) . . ?
F18 C54 C53 119.0(7) . . ?
F18 C54 C55 121.0(6) . . ?
C53 C54 C55 120.0(5) . . ?
C54 C55 F19 120.3(6) . . ?
C54 C55 C56 120.6(5) . . ?
F19 C55 C56 119.0(6) . . ?
F20 C56 C55 118.8(5) . . ?
F20 C56 C51 119.3(5) . . ?
C55 C56 C51 121.8(5) . . ?

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 N1 C1 C20 179.8(5) . . . . ?
C4 N1 C1 C2 3.0(5) . . . . ?
C20 C1 C2 C3 -179.4(5) . . . . ?
N1 C1 C2 C3 -2.7(6) . . . . ?
C1 C2 C3 C4 1.5(6) . . . . ?
C1 N1 C4 C5 -179.5(5) . . . . ?
C1 N1 C4 C3 -2.2(5) . . . . ?
C2 C3 C4 C5 177.6(5) . . . . ?
C2 C3 C4 N1 0.3(6) . . . . ?
N1 C4 C5 C6 2.9(8) . . . . ?
C3 C4 C5 C6 -173.8(5) . . . . ?
N1 C4 C5 C21 -177.0(4) . . . . ?
C3 C4 C5 C21 6.3(8) . . . . ?
C4 C5 C6 C7 -152.2(5) . . . . ?
C21 C5 C6 C7 27.7(6) . . . . ?
C4 C5 C6 C8 27.5(7) . . . . ?
C21 C5 C6 C8 -152.7(4) . . . . ?
C9 N2 C7 C6 1.3(5) . . . . ?
C9 N2 C7 S1 179.4(3) . . . . ?
C8 C6 C7 N2 -0.9(5) . . . . ?
C5 C6 C7 N2 178.8(4) . . . . ?
C8 C6 C7 S1 -178.7(4) . . . . ?
C5 C6 C7 S1 1.0(7) . . . . ?
C27 S1 C7 N2 86.2(4) . . . . ?
C27 S1 C7 C6 -96.2(5) . . . . ?
C7 C6 C8 C9 0.2(5) . . . . ?
C5 C6 C8 C9 -179.5(4) . . . . ?
C7 N2 C9 C8 -1.2(5) . . . . ?
C7 N2 C9 C10 175.7(4) . . . . ?
C6 C8 C9 N2 0.6(5) . . . . ?
C6 C8 C9 C10 -175.8(4) . . . . ?
N2 C9 C10 C11 154.0(4) . . . . ?
C8 C9 C10 C11 -30.1(8) . . . . ?
N2 C9 C10 C33A -32.7(11) . . . . ?
C8 C9 C10 C33A 143.2(11) . . . . ?
N2 C9 C10 C33 -18.2(9) . . . . ?
C8 C9 C10 C33 157.8(8) . . . . ?
C9 C10 C11 N3 -4.5(7) . . . . ?
C33A C10 C11 N3 -176.8(11) . . . . ?
C33 C10 C11 N3 167.8(8) . . . . ?
C9 C10 C11 C12 175.3(4) . . . . ?
C33A C10 C11 C12 3.0(13) . . . . ?
C33 C10 C11 C12 -12.4(10) . . . . ?
C14 N3 C11 C10 -176.6(4) . . . . ?
C14 N3 C11 C12 3.5(5) . . . . ?
C10 C11 C12 C13 177.3(5) . . . . ?
N3 C11 C12 C13 -2.9(5) . . . . ?
C11 C12 C13 C14 1.2(6) . . . . ?
C11 N3 C14 C15 177.4(4) . . . . ?
C11 N3 C14 C13 -2.8(5) . . . . ?
C12 C13 C14 C15 -179.3(5) . . . . ?
C12 C13 C14 N3 0.9(5) . . . . ?
N3 C14 C15 C16 3.5(7) . . . . ?
C13 C14 C15 C16 -176.2(4) . . . . ?
N3 C14 C15 C39 -174.2(4) . . . . ?
C13 C14 C15 C39 6.1(7) . . . . ?
C14 C15 C16 C17 -144.0(5) . . . . ?
C39 C15 C16 C17 33.7(7) . . . . ?
C14 C15 C16 C18 35.8(7) . . . . ?
C39 C15 C16 C18 -146.6(4) . . . . ?
C19 N4 C17 C16 -0.5(5) . . . . ?
C19 N4 C17 S2 175.7(3) . . . . ?
C18 C16 C17 N4 0.4(5) . . . . ?
C15 C16 C17 N4 -179.8(4) . . . . ?
C18 C16 C17 S2 -175.2(4) . . . . ?
C15 C16 C17 S2 4.6(7) . . . . ?
C45 S2 C17 N4 90.2(4) . . . . ?
C45 S2 C17 C16 -94.7(5) . . . . ?
C17 C16 C18 C19 -0.2(5) . . . . ?
C15 C16 C18 C19 180.0(4) . . . . ?
C16 C18 C19 N4 -0.1(5) . . . . ?
C16 C18 C19 C20 -179.6(5) . . . . ?
C17 N4 C19 C18 0.3(5) . . . . ?
C17 N4 C19 C20 179.9(4) . . . . ?
N1 C1 C20 C51 173.5(4) . . . . ?
C2 C1 C20 C51 -10.5(8) . . . . ?
N1 C1 C20 C19 -1.7(8) . . . . ?
C2 C1 C20 C19 174.3(5) . . . . ?
C18 C19 C20 C1 -40.0(8) . . . . ?
N4 C19 C20 C1 140.5(5) . . . . ?
C18 C19 C20 C51 144.7(5) . . . . ?
N4 C19 C20 C51 -34.7(6) . . . . ?
C4 C5 C21 C26 -114.1(5) . . . . ?
C6 C5 C21 C26 66.0(6) . . . . ?
C4 C5 C21 C22 66.7(6) . . . . ?
C6 C5 C21 C22 -113.2(5) . . . . ?
C26 C21 C22 F1 -178.9(4) . . . . ?
C5 C21 C22 F1 0.3(7) . . . . ?
C26 C21 C22 C23 -2.6(7) . . . . ?
C5 C21 C22 C23 176.6(4) . . . . ?
F1 C22 C23 F2 -3.4(7) . . . . ?
C21 C22 C23 F2 -179.8(4) . . . . ?
F1 C22 C23 C24 175.6(4) . . . . ?
C21 C22 C23 C24 -0.7(8) . . . . ?
F2 C23 C24 F3 0.1(7) . . . . ?
C22 C23 C24 F3 -178.9(4) . . . . ?
F2 C23 C24 C25 -177.6(4) . . . . ?
C22 C23 C24 C25 3.3(7) . . . . ?
F3 C24 C25 F4 -0.2(7) . . . . ?
C23 C24 C25 F4 177.6(4) . . . . ?
F3 C24 C25 C26 179.8(4) . . . . ?
C23 C24 C25 C26 -2.4(7) . . . . ?
F4 C25 C26 F5 0.7(7) . . . . ?
C24 C25 C26 F5 -179.3(4) . . . . ?
F4 C25 C26 C21 178.9(4) . . . . ?
C24 C25 C26 C21 -1.1(7) . . . . ?
C22 C21 C26 F5 -178.2(4) . . . . ?
C5 C21 C26 F5 2.6(7) . . . . ?
C22 C21 C26 C25 3.5(7) . . . . ?
C5 C21 C26 C25 -175.7(4) . . . . ?
C7 S1 C27 C32 -15.9(5) . . . . ?
C7 S1 C27 C28 166.0(4) . . . . ?
C32 C27 C28 C29 -1.0(7) . . . . ?
S1 C27 C28 C29 177.2(4) . . . . ?
C27 C28 C29 C30 0.0(8) . . . . ?
C28 C29 C30 C31 1.3(9) . . . . ?
C29 C30 C31 C32 -1.5(9) . . . . ?
C28 C27 C32 C31 0.8(8) . . . . ?
S1 C27 C32 C31 -177.2(4) . . . . ?
C30 C31 C32 C27 0.4(8) . . . . ?
C11 C10 C33 C38 131.5(15) . . . . ?
C9 C10 C33 C38 -56(2) . . . . ?
C33A C10 C33 C38 6(6) . . . . ?
C11 C10 C33 C34 -53(2) . . . . ?
C9 C10 C33 C34 119.7(17) . . . . ?
C33A C10 C33 C34 -178(9) . . . . ?
C38 C33 C34 F6 178.3(17) . . . . ?
C10 C33 C34 F6 3(3) . . . . ?
C38 C33 C34 C35 -2(3) . . . . ?
C10 C33 C34 C35 -177.3(15) . . . . ?
F6 C34 C35 F7 0(2) . . . . ?
C33 C34 C35 F7 -179.7(15) . . . . ?
F6 C34 C35 C36 -179.5(13) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
F7 C35 C36 F8 0.6(17) . . . . ?
C34 C35 C36 F8 -179.4(11) . . . . ?
F7 C35 C36 C37 -180.0(10) . . . . ?
C34 C35 C36 C37 -0.1(19) . . . . ?
C35 C36 C37 F9 -179.5(11) . . . . ?
F8 C36 C37 F9 -0.1(18) . . . . ?
C35 C36 C37 C38 0.9(19) . . . . ?
F8 C36 C37 C38 -179.7(12) . . . . ?
C34 C33 C38 F10 179.1(17) . . . . ?
C10 C33 C38 F10 -5(3) . . . . ?
C34 C33 C38 C37 3(3) . . . . ?
C10 C33 C38 C37 178.6(15) . . . . ?
F9 C37 C38 F10 1(2) . . . . ?
C36 C37 C38 F10 -178.9(13) . . . . ?
F9 C37 C38 C33 178.1(15) . . . . ?
C36 C37 C38 C33 -2(2) . . . . ?
C11 C10 C33A C38A 124(2) . . . . ?
C9 C10 C33A C38A -49(3) . . . . ?
C33 C10 C33A C38A -174(10) . . . . ?
C11 C10 C33A C34A -56(3) . . . . ?
C9 C10 C33A C34A 131(2) . . . . ?
C33 C10 C33A C34A 7(6) . . . . ?
C38A C33A C34A C36A 9(4) . . . . ?
C10 C33A C34A C36A -171(2) . . . . ?
C38A C33A C34A F6A -180(2) . . . . ?
C10 C33A C34A F6A 0(3) . . . . ?
F6A C34A C36A F7A 3(3) . . . . ?
C33A C34A C36A F7A 174(2) . . . . ?
F6A C34A C36A C35A -177.9(19) . . . . ?
C33A C34A C36A C35A -7(3) . . . . ?
F7A C36A C35A F8A -1(3) . . . . ?
C34A C36A C35A F8A 179.9(19) . . . . ?
F7A C36A C35A C37A -179.6(18) . . . . ?
C34A C36A C35A C37A 1(3) . . . . ?
F8A C35A C37A F9A 3(3) . . . . ?
C36A C35A C37A F9A -178.3(17) . . . . ?
F8A C35A C37A C38A -177.6(18) . . . . ?
C36A C35A C37A C38A 1(3) . . . . ?
C34A C33A C38A C37A -7(4) . . . . ?
C10 C33A C38A C37A 173(2) . . . . ?
C34A C33A C38A F10A 173(2) . . . . ?
C10 C33A C38A F10A -7(4) . . . . ?
F9A C37A C38A C33A -178(2) . . . . ?
C35A C37A C38A C33A 2(3) . . . . ?
F9A C37A C38A F10A 1(3) . . . . ?
C35A C37A C38A F10A -178(2) . . . . ?
C14 C15 C39 C44 -114.0(5) . . . . ?
C16 C15 C39 C44 68.2(6) . . . . ?
C14 C15 C39 C40 72.2(6) . . . . ?
C16 C15 C39 C40 -105.6(5) . . . . ?
C44 C39 C40 F11 -178.8(4) . . . . ?
C15 C39 C40 F11 -4.6(7) . . . . ?
C44 C39 C40 C41 -1.8(7) . . . . ?
C15 C39 C40 C41 172.3(5) . . . . ?
F11 C40 C41 F12 1.6(7) . . . . ?
C39 C40 C41 F12 -175.4(4) . . . . ?
F11 C40 C41 C42 179.0(4) . . . . ?
C39 C40 C41 C42 2.0(8) . . . . ?
F12 C41 C42 F13 -1.5(8) . . . . ?
C40 C41 C42 F13 -178.9(4) . . . . ?
F12 C41 C42 C43 178.3(5) . . . . ?
C40 C41 C42 C43 0.9(8) . . . . ?
F13 C42 C43 F14 -1.2(8) . . . . ?
C41 C42 C43 F14 178.9(5) . . . . ?
F13 C42 C43 C44 176.0(5) . . . . ?
C41 C42 C43 C44 -3.9(8) . . . . ?
F14 C43 C44 F15 1.7(7) . . . . ?
C42 C43 C44 F15 -175.6(4) . . . . ?
F14 C43 C44 C39 -178.7(4) . . . . ?
C42 C43 C44 C39 4.1(8) . . . . ?
C40 C39 C44 F15 178.4(4) . . . . ?
C15 C39 C44 F15 4.3(7) . . . . ?
C40 C39 C44 C43 -1.3(7) . . . . ?
C15 C39 C44 C43 -175.4(5) . . . . ?
C17 S2 C45 C50 -10.8(5) . . . . ?
C17 S2 C45 C46 167.6(4) . . . . ?
C50 C45 C46 C47 -1.1(8) . . . . ?
S2 C45 C46 C47 -179.6(5) . . . . ?
C45 C46 C47 C48 1.3(10) . . . . ?
C46 C47 C48 C49 0.7(10) . . . . ?
C47 C48 C49 C50 -2.8(9) . . . . ?
C46 C45 C50 C49 -0.9(7) . . . . ?
S2 C45 C50 C49 177.5(4) . . . . ?
C48 C49 C50 C45 2.9(8) . . . . ?
C1 C20 C51 C52 -50.9(7) . . . . ?
C19 C20 C51 C52 124.4(5) . . . . ?
C1 C20 C51 C56 130.0(5) . . . . ?
C19 C20 C51 C56 -54.7(6) . . . . ?
C56 C51 C52 F16 176.6(4) . . . . ?
C20 C51 C52 F16 -2.5(7) . . . . ?
C56 C51 C52 C53 -2.9(7) . . . . ?
C20 C51 C52 C53 178.0(5) . . . . ?
F16 C52 C53 F17 -0.4(7) . . . . ?
C51 C52 C53 F17 179.1(5) . . . . ?
F16 C52 C53 C54 -178.8(5) . . . . ?
C51 C52 C53 C54 0.7(8) . . . . ?
F17 C53 C54 F18 3.1(8) . . . . ?
C52 C53 C54 F18 -178.5(5) . . . . ?
F17 C53 C54 C55 -175.8(5) . . . . ?
C52 C53 C54 C55 2.6(8) . . . . ?
F18 C54 C55 F19 0.7(8) . . . . ?
C53 C54 C55 F19 179.6(5) . . . . ?
F18 C54 C55 C56 177.5(5) . . . . ?
C53 C54 C55 C56 -3.7(8) . . . . ?
C54 C55 C56 F20 -177.5(5) . . . . ?
F19 C55 C56 F20 -0.7(7) . . . . ?
C54 C55 C56 C51 1.4(8) . . . . ?
F19 C55 C56 C51 178.2(4) . . . . ?
C52 C51 C56 F20 -179.3(4) . . . . ?
C20 C51 C56 F20 -0.1(6) . . . . ?
C52 C51 C56 C55 1.8(7) . . . . ?
C20 C51 C56 C55 -179.0(4) . . . . ?

_refine_diff_density_max         0.498
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1008503'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20140107

#==============================================================================
# CHEMICAL DATA

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H18 F20 N4 S2'
_chemical_formula_sum            'C56 H18 F20 N4 S2'
_chemical_formula_weight         1190.86

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.9072(2)
_cell_length_b                   25.4953(5)
_cell_length_c                   24.1650(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.372(7)
_cell_angle_gamma                90
_cell_volume                     7238.0(3)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    62453
_cell_measurement_theta_min      3.46
_cell_measurement_theta_max      68.27

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_F_000             3564
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.125
_shelx_estimated_absorpt_T_min   0.652
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.844

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Varimax 40 kV 30 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            85152
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.467
_diffrn_reflns_theta_max         68.243
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13196
_reflns_number_gt                10735
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_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)+(0.0637P)²+2.7513P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13196
_refine_ls_number_parameters     1208
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_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
S1 S 0.13448(5) 0.44878(3) 0.40652(2) 0.04571(16) Uani 1 1 d . . . . .
S2 S 0.75870(5) 0.13527(2) 0.54329(2) 0.03605(14) Uani 1 1 d . . . . .
S3 S 0.29885(5) 0.17876(2) 0.54577(2) 0.03290(13) Uani 1 1 d . . . . .
F1 F 0.29673(13) 0.41545(5) 0.29192(5) 0.0526(4) Uani 1 1 d . . . . .
F2 F 0.22037(14) 0.49784(6) 0.22710(6) 0.0610(4) Uani 1 1 d . . . . .
F3 F 0.24704(15) 0.59645(6) 0.26852(8) 0.0728(5) Uani 1 1 d . . . . .
F4 F 0.34871(16) 0.61225(6) 0.37716(8) 0.0809(6) Uani 1 1 d . . . . .
F5 F 0.42664(14) 0.52986(6) 0.44164(6) 0.0606(4) Uani 1 1 d . . . . .
F11 F 0.53358(11) 0.14015(5) 0.63627(5) 0.0386(3) Uani 1 1 d . . . . .
F12 F 0.64195(11) 0.07606(5) 0.71742(5) 0.0418(3) Uani 1 1 d . . . . .
F13 F 0.85763(11) 0.09860(5) 0.76697(5) 0.0404(3) Uani 1 1 d . . . . .
F14 F 0.96541(11) 0.18410(5) 0.73537(5) 0.0416(3) Uani 1 1 d . . . . .
F15 F 0.85761(10) 0.24849(5) 0.65480(5) 0.0372(3) Uani 1 1 d . . . . .
F16 F 0.62232(11) 0.25797(5) 0.30350(5) 0.0418(3) Uani 1 1 d . . . . .
F17 F 0.74497(12) 0.20506(5) 0.23847(5) 0.0444(3) Uani 1 1 d . . . . .
F18 F 0.97038(12) 0.18673(6) 0.27406(6) 0.0537(4) Uani 1 1 d . . . . .
F19 F 1.07022(12) 0.22123(6) 0.37685(6) 0.0532(4) Uani 1 1 d . . . . .
F20 F 0.94767(11) 0.27107(5) 0.44385(5) 0.0438(3) Uani 1 1 d . . . . .
F21 F 0.15094(12) 0.11851(5) 0.34508(6) 0.0501(4) Uani 1 1 d . . . . .
F22 F 0.29331(14) 0.15586(5) 0.27897(6) 0.0553(4) Uani 1 1 d . . . . .
F23 F 0.48729(13) 0.10316(6) 0.26981(6) 0.0558(4) Uani 1 1 d . . . . .
F24 F 0.53473(13) 0.01174(6) 0.32565(7) 0.0664(5) Uani 1 1 d . . . . .
F25 F 0.39602(12) -0.02454(5) 0.39500(6) 0.0530(4) Uani 1 1 d . . . . .
F26 F 0.03325(10) 0.19001(5) 0.61865(5) 0.0394(3) Uani 1 1 d . . . . .
F27 F 0.13097(12) 0.26027(5) 0.69604(6) 0.0447(3) Uani 1 1 d . . . . .
F28 F 0.33622(12) 0.23837(5) 0.75833(5) 0.0434(3) Uani 1 1 d . . . . .
F29 F 0.44741(11) 0.14958(5) 0.74089(5) 0.0439(3) Uani 1 1 d . . . . .
F30 F 0.34950(11) 0.07845(5) 0.66462(5) 0.0387(3) Uani 1 1 d . . . . .
N1 N 0.55712(15) 0.35603(7) 0.41873(7) 0.0315(4) Uani 1 1 d . . . . .
H1N H 0.5314 0.3406 0.4468 0.038 Uiso 1 1 calc R U . . .
N2 N 0.21712(16) 0.40397(7) 0.50525(7) 0.0378(4) Uani 1 1 d . . . . .
N3 N 0.47786(14) 0.29830(6) 0.58296(7) 0.0291(4) Uani 1 1 d . . . . .
H3N H 0.4831 0.3037 0.5475 0.035 Uiso 1 1 calc R U . . .
N4 N 0.74413(15) 0.21480(7) 0.47013(7) 0.0316(4) Uani 1 1 d . . . . .
N5 N 0.03429(14) -0.03376(6) 0.41880(7) 0.0284(4) Uani 1 1 d . . . . .
H5N H 0.0309 -0.0281 0.4544 0.034 Uiso 1 1 calc R U . . .
N6 N 0.26270(14) 0.09904(7) 0.47212(7) 0.0297(4) Uani 1 1 d . . . . .
C1 C 0.64804(18) 0.33835(8) 0.39557(8) 0.0312(5) Uani 1 1 d . . . . .
C2 C 0.6632(2) 0.37551(9) 0.35363(9) 0.0357(5) Uani 1 1 d . . . . .
H2 H 0.7206 0.3742 0.3306 0.043 Uiso 1 1 calc R U . . .
C3 C 0.58179(19) 0.41333(9) 0.35175(9) 0.0362(5) Uani 1 1 d . . . . .
H3 H 0.5733 0.4429 0.3275 0.043 Uiso 1 1 calc R U . . .
C4 C 0.51144(19) 0.40091(8) 0.39251(8) 0.0320(5) Uani 1 1 d . . . . .
C5 C 0.4132(2) 0.42526(8) 0.40453(9) 0.0340(5) Uani 1 1 d . . . . .
C6 C 0.35838(19) 0.41051(8) 0.44982(8) 0.0334(5) Uani 1 1 d . . . . .
C7 C 0.2391(2) 0.42116(9) 0.45755(9) 0.0368(5) Uani 1 1 d . . . . .
C8 C 0.4037(2) 0.38279(8) 0.49858(8) 0.0333(5) Uani 1 1 d . . . . .
H8 H 0.4784 0.3687 0.5073 0.040 Uiso 1 1 calc R U . . .
C9 C 0.31811(19) 0.37974(8) 0.53197(9) 0.0338(5) Uani 1 1 d . . . . .
C10 C 0.32054(19) 0.35875(8) 0.58601(9) 0.0344(5) Uani 1 1 d D . . . .
C11 C 0.40045(18) 0.32264(8) 0.61087(9) 0.0315(5) Uani 1 1 d . . . . .
C12 C 0.42156(19) 0.30313(8) 0.66667(8) 0.0334(5) Uani 1 1 d . . . . .
H12 H 0.3814 0.3129 0.6960 0.040 Uiso 1 1 calc R U . . .
C13 C 0.50878(18) 0.26813(8) 0.67121(8) 0.0319(5) Uani 1 1 d . . . . .
H13 H 0.5397 0.2493 0.7041 0.038 Uiso 1 1 calc R U . . .
C14 C 0.54608(18) 0.26445(8) 0.61789(8) 0.0290(4) Uani 1 1 d . . . . .
C15 C 0.63218(18) 0.23435(8) 0.60152(8) 0.0288(4) Uani 1 1 d . . . . .
C16 C 0.66788(17) 0.23945(8) 0.54872(8) 0.0291(4) Uani 1 1 d . . . . .
C17 C 0.72634(18) 0.19925(8) 0.51931(8) 0.0307(4) Uani 1 1 d . . . . .
C18 C 0.65291(17) 0.28141(8) 0.51081(8) 0.0297(4) Uani 1 1 d . . . . .
H18 H 0.6178 0.3141 0.5161 0.036 Uiso 1 1 calc R U . . .
C19 C 0.69973(17) 0.26610(8) 0.46331(8) 0.0298(4) Uani 1 1 d . . . . .
C20 C 0.70849(18) 0.29267(8) 0.41326(8) 0.0315(5) Uani 1 1 d . . . . .
C21 C 0.36752(19) 0.47029(8) 0.36811(9) 0.0344(5) Uani 1 1 d . . . . .
C22 C 0.3144(2) 0.46417(9) 0.31324(9) 0.0381(5) Uani 1 1 d . . . . .
C23 C 0.2734(2) 0.50567(10) 0.27982(9) 0.0429(6) Uani 1 1 d . . . . .
C24 C 0.2863(2) 0.55587(10) 0.30086(11) 0.0507(6) Uani 1 1 d . . . . .
C25 C 0.3375(2) 0.56382(9) 0.35571(12) 0.0519(7) Uani 1 1 d . . . . .
C26 C 0.3768(2) 0.52123(9) 0.38838(10) 0.0429(6) Uani 1 1 d . . . . .
C27 C 0.0081(2) 0.44009(10) 0.43609(10) 0.0429(6) Uani 1 1 d . . . . .
C28 C -0.0206(2) 0.39287(10) 0.45870(11) 0.0494(6) Uani 1 1 d . . . . .
H28 H 0.0279 0.3633 0.4586 0.059 Uiso 1 1 calc R U . . .
C29 C -0.1191(2) 0.38878(11) 0.48129(12) 0.0556(7) Uani 1 1 d . . . . .
H29 H -0.1361 0.3570 0.4986 0.067 Uiso 1 1 calc R U . . .
C30 C -0.1933(2) 0.43064(12) 0.47891(12) 0.0582(7) Uani 1 1 d . . . . .
H30 H -0.2617 0.4275 0.4941 0.070 Uiso 1 1 calc R U . . .
C31 C -0.1676(2) 0.47676(12) 0.45453(12) 0.0580(7) Uani 1 1 d . . . . .
H31 H -0.2201 0.5051 0.4514 0.070 Uiso 1 1 calc R U . . .
C32 C -0.0653(2) 0.48247(10) 0.43433(11) 0.0495(6) Uani 1 1 d . . . . .
H32 H -0.0459 0.5151 0.4195 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2343(2) 0.37836(12) 0.62003(12) 0.0344(6) Uani 0.870(3) 1 d D . P A 1
C34 C 0.1277(3) 0.35657(11) 0.61550(13) 0.0430(7) Uani 0.870(3) 1 d D . P A 1
C35 C 0.0465(3) 0.37545(14) 0.64538(16) 0.0525(9) Uani 0.870(3) 1 d D . P A 1
C36 C 0.0725(3) 0.41806(14) 0.68060(15) 0.0521(9) Uani 0.870(3) 1 d D . P A 1
C37 C 0.1775(3) 0.44096(12) 0.68567(11) 0.0460(8) Uani 0.870(3) 1 d D . P A 1
C38 C 0.2552(4) 0.42082(17) 0.65581(16) 0.0379(9) Uani 0.870(3) 1 d D . P A 1
F6 F 0.10035(17) 0.31548(8) 0.58124(10) 0.0574(6) Uani 0.870(3) 1 d D . P A 1
F7 F -0.05701(17) 0.35422(8) 0.63973(11) 0.0764(7) Uani 0.870(3) 1 d D . P A 1
F8 F -0.00559(19) 0.43726(8) 0.70952(9) 0.0732(7) Uani 0.870(3) 1 d D . P A 1
F9 F 0.20243(18) 0.48282(8) 0.71921(7) 0.0642(6) Uani 0.870(3) 1 d D . P A 1
F10 F 0.35895(18) 0.44503(7) 0.66110(8) 0.0501(5) Uani 0.870(3) 1 d D . P A 1
C33A C 0.2047(14) 0.3647(10) 0.6057(10) 0.049(4) Uani 0.130(3) 1 d D U P A 2
C34A C 0.1027(15) 0.3405(10) 0.5871(10) 0.052(4) Uani 0.130(3) 1 d D U P A 2
C35A C 0.0065(14) 0.3525(8) 0.6104(9) 0.062(4) Uani 0.130(3) 1 d D U P A 2
C36A C 0.0166(15) 0.3883(12) 0.6542(11) 0.064(4) Uani 0.130(3) 1 d D U P A 2
C37A C 0.1177(15) 0.4095(11) 0.6790(10) 0.062(4) Uani 0.130(3) 1 d D U P A 2
C38A C 0.2075(15) 0.3981(9) 0.6506(8) 0.053(4) Uani 0.130(3) 1 d D U P A 2
F6A F 0.0948(10) 0.3066(5) 0.5434(6) 0.056(3) Uani 0.130(3) 1 d D U P A 2
F7A F -0.0935(11) 0.3294(6) 0.5910(7) 0.085(4) Uani 0.130(3) 1 d D U P A 2
F8A F -0.0767(12) 0.3999(7) 0.6779(6) 0.086(4) Uani 0.130(3) 1 d D U P A 2
F9A F 0.1260(14) 0.4458(7) 0.7199(6) 0.086(4) Uani 0.130(3) 1 d D U P A 2
F10A F 0.3050(13) 0.4241(7) 0.6692(6) 0.040(4) Uani 0.130(3) 1 d D U P A 2
C39 C 0.69194(18) 0.19651(8) 0.64358(8) 0.0290(4) Uani 1 1 d . . . . .
C40 C 0.63903(18) 0.15196(8) 0.66068(8) 0.0312(5) Uani 1 1 d . . . . .
C41 C 0.69386(19) 0.11913(8) 0.70170(8) 0.0335(5) Uani 1 1 d . . . . .
C42 C 0.80353(19) 0.13020(9) 0.72675(8) 0.0333(5) Uani 1 1 d . . . . .
C43 C 0.85877(18) 0.17369(9) 0.71047(8) 0.0329(5) Uani 1 1 d . . . . .
C44 C 0.80288(18) 0.20603(8) 0.66933(8) 0.0307(5) Uani 1 1 d . . . . .
C45 C 0.8079(2) 0.11112(9) 0.48226(9) 0.0367(5) Uani 1 1 d . . . . .
C46 C 0.7394(2) 0.07856(10) 0.44510(10) 0.0469(6) Uani 1 1 d . . . . .
H46 H 0.6673 0.0674 0.4527 0.056 Uiso 1 1 calc R U . . .
C47 C 0.7781(3) 0.06238(11) 0.39630(11) 0.0573(7) Uani 1 1 d . . . . .
H47 H 0.7322 0.0399 0.3706 0.069 Uiso 1 1 calc R U . . .
C48 C 0.8818(3) 0.07872(11) 0.38536(11) 0.0566(7) Uani 1 1 d . . . . .
H48 H 0.9068 0.0679 0.3518 0.068 Uiso 1 1 calc R U . . .
C49 C 0.9499(2) 0.11054(11) 0.42242(10) 0.0504(7) Uani 1 1 d . . . . .
H49 H 1.0220 0.1214 0.4145 0.060 Uiso 1 1 calc R U . . .
C50 C 0.9136(2) 0.12689(10) 0.47150(9) 0.0414(5) Uani 1 1 d . . . . .
H50 H 0.9609 0.1487 0.4974 0.050 Uiso 1 1 calc R U . . .
C51 C 0.78089(19) 0.26786(8) 0.37568(8) 0.0330(5) Uani 1 1 d . . . . .
C52 C 0.73402(19) 0.25032(8) 0.32256(9) 0.0338(5) Uani 1 1 d . . . . .
C53 C 0.7961(2) 0.22278(9) 0.28863(8) 0.0365(5) Uani 1 1 d . . . . .
C54 C 0.9092(2) 0.21292(9) 0.30669(9) 0.0390(5) Uani 1 1 d . . . . .
C55 C 0.9595(2) 0.23027(9) 0.35880(10) 0.0393(5) Uani 1 1 d . . . . .
C56 C 0.89531(19) 0.25661(9) 0.39274(9) 0.0363(5) Uani 1 1 d . . . . .
C57 C -0.03935(18) -0.06578(8) 0.38427(8) 0.0284(4) Uani 1 1 d . . . . .
C58 C -0.00340(18) -0.06417(8) 0.33100(8) 0.0305(5) Uani 1 1 d . . . . .
H58 H -0.0375 -0.0826 0.2984 0.037 Uiso 1 1 calc R U . . .
C59 C 0.08852(18) -0.03155(8) 0.33468(8) 0.0303(4) Uani 1 1 d . . . . .
H59 H 0.1289 -0.0234 0.3050 0.036 Uiso 1 1 calc R U . . .
C60 C 0.11390(18) -0.01181(8) 0.39041(8) 0.0285(4) Uani 1 1 d . . . . .
C61 C 0.19354(18) 0.02659(8) 0.41186(8) 0.0281(4) Uani 1 1 d . . . . .
C62 C 0.20007(18) 0.05173(8) 0.46403(8) 0.0293(4) Uani 1 1 d . . . . .
C63 C 0.14608(18) 0.04158(8) 0.51038(8) 0.0300(4) Uani 1 1 d . . . . .
H63 H 0.1002 0.0119 0.5151 0.036 Uiso 1 1 calc R U . . .
C64 C 0.17199(18) 0.08300(8) 0.54835(8) 0.0286(4) Uani 1 1 d . . . . .
C65 C 0.24615(17) 0.11761(8) 0.52019(8) 0.0290(4) Uani 1 1 d . . . . .
C66 C 0.13166(18) 0.09223(8) 0.59920(8) 0.0284(4) Uani 1 1 d . . . . .
C67 C 0.27015(18) 0.04629(8) 0.37306(8) 0.0294(4) Uani 1 1 d . . . . .
C68 C 0.24622(19) 0.09203(8) 0.34220(9) 0.0332(5) Uani 1 1 d . . . . .
C69 C 0.3192(2) 0.11142(8) 0.30819(9) 0.0368(5) Uani 1 1 d . . . . .
C70 C 0.4164(2) 0.08463(9) 0.30312(9) 0.0398(5) Uani 1 1 d . . . . .
C71 C 0.4411(2) 0.03855(10) 0.33194(10) 0.0422(6) Uani 1 1 d . . . . .
C72 C 0.3685(2) 0.02030(8) 0.36669(9) 0.0363(5) Uani 1 1 d . . . . .
C73 C 0.34864(19) 0.20336(9) 0.48518(8) 0.0352(5) Uani 1 1 d . . . . .
C74 C 0.2952(2) 0.24636(10) 0.45829(10) 0.0458(6) Uani 1 1 d . . . . .
H74 H 0.2341 0.2630 0.4722 0.055 Uiso 1 1 calc R U . . .
C75 C 0.3328(3) 0.26525(11) 0.40984(11) 0.0576(8) Uani 1 1 d . . . . .
H75 H 0.2977 0.2951 0.3909 0.069 Uiso 1 1 calc R U . . .
C76 C 0.4210(3) 0.24020(13) 0.38994(11) 0.0606(8) Uani 1 1 d . . . . .
H76 H 0.4449 0.2526 0.3567 0.073 Uiso 1 1 calc R U . . .
C77 C 0.4747(2) 0.19778(12) 0.41732(11) 0.0537(7) Uani 1 1 d . . . . .
H77 H 0.5357 0.1812 0.4033 0.064 Uiso 1 1 calc R U . . .
C78 C 0.4396(2) 0.17926(10) 0.46554(10) 0.0423(6) Uani 1 1 d . . . . .
H78 H 0.4773 0.1503 0.4852 0.051 Uiso 1 1 calc R U . . .
C79 C 0.18851(18) 0.13200(8) 0.64001(8) 0.0276(4) Uani 1 1 d . . . . .
C80 C 0.13450(18) 0.17889(8) 0.64899(8) 0.0310(5) Uani 1 1 d . . . . .
C81 C 0.18408(19) 0.21529(8) 0.68796(9) 0.0340(5) Uani 1 1 d . . . . .
C82 C 0.28891(19) 0.20444(8) 0.71912(8) 0.0336(5) Uani 1 1 d . . . . .
C83 C 0.34542(19) 0.15892(9) 0.71045(8) 0.0336(5) Uani 1 1 d . . . . .
C84 C 0.29415(18) 0.12321(8) 0.67116(8) 0.0308(5) Uani 1 1 d . . . . .


_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
S1 C7 1.752(2) . ?
S1 C27 1.782(3) . ?
S2 C17 1.753(2) . ?
S2 C45 1.783(2) . ?
S3 C65 1.755(2) . ?
S3 C73 1.781(2) . ?
F1 C22 1.348(3) . ?
F2 C23 1.342(3) . ?
F3 C24 1.334(3) . ?
F4 C25 1.337(3) . ?
F5 C26 1.345(3) . ?
F11 C40 1.332(2) . ?
F12 C41 1.345(2) . ?
F13 C42 1.344(2) . ?
F14 C43 1.340(2) . ?
F15 C44 1.339(2) . ?
F16 C52 1.349(3) . ?
F17 C53 1.343(2) . ?
F18 C54 1.336(2) . ?
F19 C55 1.340(3) . ?
F20 C56 1.341(2) . ?
F21 C68 1.332(2) . ?
F22 C69 1.344(2) . ?
F23 C70 1.344(2) . ?
F24 C71 1.337(3) . ?
F25 C72 1.345(2) . ?
F26 C80 1.335(2) . ?
F27 C81 1.339(2) . ?
F28 C82 1.338(2) . ?
F29 C83 1.335(2) . ?
F30 C84 1.340(2) . ?
N1 C1 1.373(3) . ?
N1 C4 1.376(3) . ?
N1 H1N 0.8800 . ?
N2 C7 1.299(3) . ?
N2 C9 1.411(3) . ?
N3 C11 1.376(2) . ?
N3 C14 1.376(3) . ?
N3 H3N 0.8800 . ?
N4 C17 1.302(2) . ?
N4 C19 1.410(3) . ?
N5 C57 1.376(3) . ?
N5 C60 1.376(2) . ?
N5 H5N 0.8800 . ?
N6 C65 1.299(2) . ?
N6 C62 1.415(3) . ?
C1 C20 1.399(3) . ?
C1 C2 1.420(3) . ?
C2 C3 1.362(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.429(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.396(3) . ?
C5 C6 1.413(3) . ?
C5 C21 1.494(3) . ?
C6 C8 1.404(3) . ?
C6 C7 1.487(3) . ?
C8 C9 1.401(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(3) . ?
C10 C11 1.388(3) . ?
C10 C33 1.502(3) . ?
C10 C33A 1.538(15) . ?
C11 C12 1.421(3) . ?
C12 C13 1.360(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.433(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(3) . ?
C15 C16 1.415(3) . ?
C15 C39 1.495(3) . ?
C16 C18 1.401(3) . ?
C16 C17 1.484(3) . ?
C18 C19 1.410(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.405(3) . ?
C20 C51 1.491(3) . ?
C21 C22 1.382(3) . ?
C21 C26 1.386(3) . ?
C22 C23 1.372(3) . ?
C23 C24 1.376(4) . ?
C24 C25 1.381(4) . ?
C25 C26 1.379(3) . ?
C27 C32 1.386(3) . ?
C27 C28 1.388(3) . ?
C28 C29 1.376(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.381(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.374(4) . ?
C33 C38 1.383(5) . ?
C34 F6 1.342(4) . ?
C34 C35 1.384(4) . ?
C35 F7 1.332(4) . ?
C35 C36 1.384(5) . ?
C36 F8 1.343(3) . ?
C36 C37 1.367(5) . ?
C37 F9 1.344(4) . ?
C37 C38 1.363(5) . ?
C38 F10 1.368(5) . ?
C33A C34A 1.371(17) . ?
C33A C38A 1.375(17) . ?
C34A F6A 1.356(17) . ?
C34A C35A 1.391(16) . ?
C35A F7A 1.343(16) . ?
C35A C36A 1.388(17) . ?
C36A F8A 1.363(16) . ?
C36A C37A 1.366(18) . ?
C37A F9A 1.345(17) . ?
C37A C38A 1.391(17) . ?
C38A F10A 1.348(16) . ?
C39 C44 1.387(3) . ?
C39 C40 1.394(3) . ?
C40 C41 1.378(3) . ?
C41 C42 1.376(3) . ?
C42 C43 1.379(3) . ?
C43 C44 1.377(3) . ?
C45 C50 1.386(3) . ?
C45 C46 1.387(3) . ?
C46 C47 1.396(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(4) . ?
C47 H47 0.9500 . ?
C48 C49 1.372(4) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.388(3) . ?
C51 C56 1.388(3) . ?
C52 C53 1.382(3) . ?
C53 C54 1.370(3) . ?
C54 C55 1.376(3) . ?
C55 C56 1.383(3) . ?
C57 C66 1.402(3) 3_556 ?
C57 C58 1.422(3) . ?
C58 C59 1.366(3) . ?
C58 H58 0.9500 . ?
C59 C60 1.423(3) . ?
C59 H59 0.9500 . ?
C60 C61 1.402(3) . ?
C61 C62 1.405(3) . ?
C61 C67 1.497(3) . ?
C62 C63 1.403(3) . ?
C63 C64 1.400(3) . ?
C63 H63 0.9500 . ?
C64 C66 1.410(3) . ?
C64 C65 1.489(3) . ?
C66 C57 1.402(3) 3_556 ?
C66 C79 1.497(3) . ?
C67 C72 1.376(3) . ?
C67 C68 1.388(3) . ?
C68 C69 1.381(3) . ?
C69 C70 1.367(3) . ?
C70 C71 1.373(3) . ?
C71 C72 1.380(3) . ?
C73 C74 1.376(3) . ?
C73 C78 1.394(3) . ?
C74 C75 1.405(3) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(4) . ?
C75 H75 0.9500 . ?
C76 C77 1.370(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.383(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.375(3) . ?
C79 C80 1.391(3) . ?
C80 C81 1.384(3) . ?
C81 C82 1.377(3) . ?
C82 C83 1.374(3) . ?
C83 C84 1.383(3) . ?

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
C7 S1 C27 102.59(11) . . ?
C17 S2 C45 97.59(10) . . ?
C65 S3 C73 99.85(9) . . ?
C1 N1 C4 111.35(17) . . ?
C1 N1 H1N 124.3 . . ?
C4 N1 H1N 124.3 . . ?
C7 N2 C9 105.88(18) . . ?
C11 N3 C14 110.98(16) . . ?
C11 N3 H3N 124.5 . . ?
C14 N3 H3N 124.5 . . ?
C17 N4 C19 105.99(17) . . ?
C57 N5 C60 111.20(16) . . ?
C57 N5 H5N 124.4 . . ?
C60 N5 H5N 124.4 . . ?
C65 N6 C62 106.33(16) . . ?
N1 C1 C20 123.32(18) . . ?
N1 C1 C2 105.77(18) . . ?
C20 C1 C2 130.90(19) . . ?
C3 C2 C1 108.90(19) . . ?
C3 C2 H2 125.5 . . ?
C1 C2 H2 125.5 . . ?
C2 C3 C4 108.28(19) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
N1 C4 C5 123.76(18) . . ?
N1 C4 C3 105.64(18) . . ?
C5 C4 C3 130.55(19) . . ?
C4 C5 C6 123.44(19) . . ?
C4 C5 C21 117.14(18) . . ?
C6 C5 C21 119.39(19) . . ?
C8 C6 C5 128.4(2) . . ?
C8 C6 C7 103.34(18) . . ?
C5 C6 C7 128.3(2) . . ?
N2 C7 C6 112.63(19) . . ?
N2 C7 S1 122.48(18) . . ?
C6 C7 S1 124.70(16) . . ?
C9 C8 C6 107.2(2) . . ?
C9 C8 H8 126.4 . . ?
C6 C8 H8 126.4 . . ?
C8 C9 C10 130.4(2) . . ?
C8 C9 N2 110.96(18) . . ?
C10 C9 N2 118.57(19) . . ?
C11 C10 C9 124.25(19) . . ?
C11 C10 C33 117.7(2) . . ?
C9 C10 C33 118.0(2) . . ?
C11 C10 C33A 121.2(11) . . ?
C9 C10 C33A 111.4(11) . . ?
N3 C11 C10 123.62(18) . . ?
N3 C11 C12 106.15(18) . . ?
C10 C11 C12 130.22(19) . . ?
C13 C12 C11 108.73(18) . . ?
C13 C12 H12 125.6 . . ?
C11 C12 H12 125.6 . . ?
C12 C13 C14 108.35(18) . . ?
C12 C13 H13 125.8 . . ?
C14 C13 H13 125.8 . . ?
N3 C14 C15 124.15(17) . . ?
N3 C14 C13 105.79(17) . . ?
C15 C14 C13 130.06(19) . . ?
C14 C15 C16 123.37(19) . . ?
C14 C15 C39 117.06(17) . . ?
C16 C15 C39 119.52(18) . . ?
C18 C16 C15 129.42(19) . . ?
C18 C16 C17 103.52(16) . . ?
C15 C16 C17 126.99(18) . . ?
N4 C17 C16 112.67(18) . . ?
N4 C17 S2 121.70(16) . . ?
C16 C17 S2 125.42(14) . . ?
C16 C18 C19 107.21(18) . . ?
C16 C18 H18 126.4 . . ?
C19 C18 H18 126.4 . . ?
C20 C19 C18 131.4(2) . . ?
C20 C19 N4 117.95(18) . . ?
C18 C19 N4 110.61(17) . . ?
C1 C20 C19 123.90(19) . . ?
C1 C20 C51 119.14(18) . . ?
C19 C20 C51 116.82(19) . . ?
C22 C21 C26 116.3(2) . . ?
C22 C21 C5 122.98(19) . . ?
C26 C21 C5 120.8(2) . . ?
F1 C22 C23 117.9(2) . . ?
F1 C22 C21 119.29(19) . . ?
C23 C22 C21 122.8(2) . . ?
F2 C23 C22 120.8(2) . . ?
F2 C23 C24 119.7(2) . . ?
C22 C23 C24 119.5(2) . . ?
F3 C24 C23 119.8(2) . . ?
F3 C24 C25 120.4(2) . . ?
C23 C24 C25 119.7(2) . . ?
F4 C25 C26 120.1(2) . . ?
F4 C25 C24 120.5(2) . . ?
C26 C25 C24 119.3(2) . . ?
F5 C26 C25 118.3(2) . . ?
F5 C26 C21 119.3(2) . . ?
C25 C26 C21 122.4(2) . . ?
C32 C27 C28 119.6(2) . . ?
C32 C27 S1 117.4(2) . . ?
C28 C27 S1 122.95(19) . . ?
C29 C28 C27 120.2(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 120.4(3) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 119.6(3) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 119.4(3) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C34 C33 C38 115.9(3) . . ?
C34 C33 C10 121.8(3) . . ?
C38 C33 C10 122.3(3) . . ?
F6 C34 C33 119.6(2) . . ?
F6 C34 C35 118.2(3) . . ?
C33 C34 C35 122.2(3) . . ?
F7 C35 C36 119.5(3) . . ?
F7 C35 C34 121.2(3) . . ?
C36 C35 C34 119.2(3) . . ?
F8 C36 C37 119.9(3) . . ?
F8 C36 C35 120.1(3) . . ?
C37 C36 C35 120.0(3) . . ?
F9 C37 C38 121.1(3) . . ?
F9 C37 C36 120.1(3) . . ?
C38 C37 C36 118.8(3) . . ?
C37 C38 F10 117.5(4) . . ?
C37 C38 C33 123.9(4) . . ?
F10 C38 C33 118.6(3) . . ?
C34A C33A C38A 116.3(14) . . ?
C34A C33A C10 130.2(14) . . ?
C38A C33A C10 113.5(12) . . ?
F6A C34A C33A 119.2(14) . . ?
F6A C34A C35A 119.9(15) . . ?
C33A C34A C35A 120.8(16) . . ?
F7A C35A C36A 121.1(15) . . ?
F7A C35A C34A 120.3(15) . . ?
C36A C35A C34A 118.6(15) . . ?
F8A C36A C37A 116.8(16) . . ?
F8A C36A C35A 119.2(16) . . ?
C37A C36A C35A 123.8(15) . . ?
F9A C37A C36A 123.3(16) . . ?
F9A C37A C38A 122.4(16) . . ?
C36A C37A C38A 113.2(15) . . ?
F10A C38A C33A 118.3(15) . . ?
F10A C38A C37A 115.0(16) . . ?
C33A C38A C37A 126.7(16) . . ?
C44 C39 C40 116.95(19) . . ?
C44 C39 C15 120.35(18) . . ?
C40 C39 C15 122.64(19) . . ?
F11 C40 C41 118.91(19) . . ?
F11 C40 C39 119.47(18) . . ?
C41 C40 C39 121.6(2) . . ?
F12 C41 C42 119.35(19) . . ?
F12 C41 C40 120.9(2) . . ?
C42 C41 C40 119.8(2) . . ?
F13 C42 C41 120.3(2) . . ?
F13 C42 C43 119.6(2) . . ?
C41 C42 C43 120.14(19) . . ?
F14 C43 C44 121.1(2) . . ?
F14 C43 C42 119.49(19) . . ?
C44 C43 C42 119.4(2) . . ?
F15 C44 C43 118.34(19) . . ?
F15 C44 C39 119.49(18) . . ?
C43 C44 C39 122.16(19) . . ?
C50 C45 C46 120.6(2) . . ?
C50 C45 S2 119.07(18) . . ?
C46 C45 S2 120.31(18) . . ?
C45 C46 C47 118.9(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C48 C47 C46 120.3(3) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C49 120.7(2) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 120.1(3) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 119.4(2) . . ?
C45 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C52 C51 C56 115.84(19) . . ?
C52 C51 C20 121.0(2) . . ?
C56 C51 C20 122.94(19) . . ?
F16 C52 C53 117.64(19) . . ?
F16 C52 C51 119.67(18) . . ?
C53 C52 C51 122.6(2) . . ?
F17 C53 C54 120.24(19) . . ?
F17 C53 C52 119.9(2) . . ?
C54 C53 C52 119.8(2) . . ?
F18 C54 C53 120.4(2) . . ?
F18 C54 C55 120.2(2) . . ?
C53 C54 C55 119.4(2) . . ?
F19 C55 C54 120.0(2) . . ?
F19 C55 C56 120.0(2) . . ?
C54 C55 C56 119.9(2) . . ?
F20 C56 C55 117.4(2) . . ?
F20 C56 C51 120.23(19) . . ?
C55 C56 C51 122.3(2) . . ?
N5 C57 C66 124.36(17) . 3_556 ?
N5 C57 C58 106.01(17) . . ?
C66 C57 C58 129.60(19) 3_556 . ?
C59 C58 C57 108.35(18) . . ?
C59 C58 H58 125.8 . . ?
C57 C58 H58 125.8 . . ?
C58 C59 C60 108.74(17) . . ?
C58 C59 H59 125.6 . . ?
C60 C59 H59 125.6 . . ?
N5 C60 C61 125.38(17) . . ?
N5 C60 C59 105.69(17) . . ?
C61 C60 C59 128.55(18) . . ?
C60 C61 C62 125.83(18) . . ?
C60 C61 C67 116.56(17) . . ?
C62 C61 C67 117.29(18) . . ?
C63 C62 C61 131.79(19) . . ?
C63 C62 N6 110.27(17) . . ?
C61 C62 N6 117.64(17) . . ?
C64 C63 C62 107.66(18) . . ?
C64 C63 H63 126.2 . . ?
C62 C63 H63 126.2 . . ?
C63 C64 C66 128.84(19) . . ?
C63 C64 C65 103.36(16) . . ?
C66 C64 C65 127.66(18) . . ?
N6 C65 C64 112.36(17) . . ?
N6 C65 S3 122.77(15) . . ?
C64 C65 S3 124.75(14) . . ?
C57 C66 C64 124.20(18) 3_556 . ?
C57 C66 C79 115.43(16) 3_556 . ?
C64 C66 C79 120.36(18) . . ?
C72 C67 C68 116.64(18) . . ?
C72 C67 C61 121.66(18) . . ?
C68 C67 C61 121.69(18) . . ?
F21 C68 C69 118.24(19) . . ?
F21 C68 C67 119.99(18) . . ?
C69 C68 C67 121.8(2) . . ?
F22 C69 C70 119.93(19) . . ?
F22 C69 C68 120.2(2) . . ?
C70 C69 C68 119.9(2) . . ?
F23 C70 C69 120.1(2) . . ?
F23 C70 C71 120.1(2) . . ?
C69 C70 C71 119.81(19) . . ?
F24 C71 C70 119.6(2) . . ?
F24 C71 C72 120.9(2) . . ?
C70 C71 C72 119.6(2) . . ?
F25 C72 C67 119.59(18) . . ?
F25 C72 C71 118.1(2) . . ?
C67 C72 C71 122.3(2) . . ?
C74 C73 C78 121.0(2) . . ?
C74 C73 S3 118.59(19) . . ?
C78 C73 S3 120.38(18) . . ?
C73 C74 C75 118.7(3) . . ?
C73 C74 H74 120.6 . . ?
C75 C74 H74 120.6 . . ?
C76 C75 C74 119.7(3) . . ?
C76 C75 H75 120.2 . . ?
C74 C75 H75 120.2 . . ?
C77 C76 C75 121.2(2) . . ?
C77 C76 H76 119.4 . . ?
C75 C76 H76 119.4 . . ?
C76 C77 C78 119.7(3) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C73 119.6(3) . . ?
C77 C78 H78 120.2 . . ?
C73 C78 H78 120.2 . . ?
C84 C79 C80 117.35(18) . . ?
C84 C79 C66 121.71(18) . . ?
C80 C79 C66 120.91(19) . . ?
F26 C80 C81 118.57(19) . . ?
F26 C80 C79 119.71(18) . . ?
C81 C80 C79 121.7(2) . . ?
F27 C81 C82 119.99(19) . . ?
F27 C81 C80 120.9(2) . . ?
C82 C81 C80 119.06(19) . . ?
F28 C82 C83 119.6(2) . . ?
F28 C82 C81 119.8(2) . . ?
C83 C82 C81 120.60(19) . . ?
F29 C83 C82 119.38(19) . . ?
F29 C83 C84 121.4(2) . . ?
C82 C83 C84 119.2(2) . . ?
F30 C84 C79 119.84(18) . . ?
F30 C84 C83 118.09(19) . . ?
C79 C84 C83 122.0(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
C4 N1 C1 C20 -178.28(19) . . . . ?
C4 N1 C1 C2 2.3(2) . . . . ?
N1 C1 C2 C3 -1.1(2) . . . . ?
C20 C1 C2 C3 179.6(2) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C1 N1 C4 C5 175.0(2) . . . . ?
C1 N1 C4 C3 -2.6(2) . . . . ?
C2 C3 C4 N1 1.8(2) . . . . ?
C2 C3 C4 C5 -175.5(2) . . . . ?
N1 C4 C5 C6 8.5(3) . . . . ?
C3 C4 C5 C6 -174.5(2) . . . . ?
N1 C4 C5 C21 -173.52(19) . . . . ?
C3 C4 C5 C21 3.5(3) . . . . ?
C4 C5 C6 C8 20.7(4) . . . . ?
C21 C5 C6 C8 -157.2(2) . . . . ?
C4 C5 C6 C7 -160.0(2) . . . . ?
C21 C5 C6 C7 22.1(3) . . . . ?
C9 N2 C7 C6 -1.4(3) . . . . ?
C9 N2 C7 S1 173.72(16) . . . . ?
C8 C6 C7 N2 2.1(3) . . . . ?
C5 C6 C7 N2 -177.3(2) . . . . ?
C8 C6 C7 S1 -172.82(17) . . . . ?
C5 C6 C7 S1 7.8(3) . . . . ?
C27 S1 C7 N2 -4.7(2) . . . . ?
C27 S1 C7 C6 169.80(19) . . . . ?
C5 C6 C8 C9 177.5(2) . . . . ?
C7 C6 C8 C9 -1.9(2) . . . . ?
C6 C8 C9 C10 -176.2(2) . . . . ?
C6 C8 C9 N2 1.3(3) . . . . ?
C7 N2 C9 C8 0.1(3) . . . . ?
C7 N2 C9 C10 177.9(2) . . . . ?
C8 C9 C10 C11 -20.2(4) . . . . ?
N2 C9 C10 C11 162.4(2) . . . . ?
C8 C9 C10 C33 157.0(2) . . . . ?
N2 C9 C10 C33 -20.4(3) . . . . ?
C8 C9 C10 C33A 179.7(8) . . . . ?
N2 C9 C10 C33A 2.3(9) . . . . ?
C14 N3 C11 C10 -179.8(2) . . . . ?
C14 N3 C11 C12 0.3(2) . . . . ?
C9 C10 C11 N3 -8.4(4) . . . . ?
C33 C10 C11 N3 174.4(2) . . . . ?
C33A C10 C11 N3 149.8(8) . . . . ?
C9 C10 C11 C12 171.5(2) . . . . ?
C33 C10 C11 C12 -5.7(4) . . . . ?
C33A C10 C11 C12 -30.2(9) . . . . ?
N3 C11 C12 C13 -0.2(2) . . . . ?
C10 C11 C12 C13 179.9(2) . . . . ?
C11 C12 C13 C14 0.1(3) . . . . ?
C11 N3 C14 C15 -179.97(19) . . . . ?
C11 N3 C14 C13 -0.2(2) . . . . ?
C12 C13 C14 N3 0.1(2) . . . . ?
C12 C13 C14 C15 179.8(2) . . . . ?
N3 C14 C15 C16 7.3(3) . . . . ?
C13 C14 C15 C16 -172.4(2) . . . . ?
N3 C14 C15 C39 -175.29(18) . . . . ?
C13 C14 C15 C39 5.0(3) . . . . ?
C14 C15 C16 C18 20.0(4) . . . . ?
C39 C15 C16 C18 -157.4(2) . . . . ?
C14 C15 C16 C17 -156.8(2) . . . . ?
C39 C15 C16 C17 25.9(3) . . . . ?
C19 N4 C17 C16 0.2(2) . . . . ?
C19 N4 C17 S2 175.14(15) . . . . ?
C18 C16 C17 N4 -0.1(2) . . . . ?
C15 C16 C17 N4 177.3(2) . . . . ?
C18 C16 C17 S2 -174.77(16) . . . . ?
C15 C16 C17 S2 2.6(3) . . . . ?
C45 S2 C17 N4 -1.5(2) . . . . ?
C45 S2 C17 C16 172.71(19) . . . . ?
C15 C16 C18 C19 -177.4(2) . . . . ?
C17 C16 C18 C19 -0.1(2) . . . . ?
C16 C18 C19 C20 -179.6(2) . . . . ?
C16 C18 C19 N4 0.2(2) . . . . ?
C17 N4 C19 C20 179.60(19) . . . . ?
C17 N4 C19 C18 -0.3(2) . . . . ?
N1 C1 C20 C19 -14.0(3) . . . . ?
C2 C1 C20 C19 165.3(2) . . . . ?
N1 C1 C20 C51 161.6(2) . . . . ?
C2 C1 C20 C51 -19.2(3) . . . . ?
C18 C19 C20 C1 -14.3(4) . . . . ?
N4 C19 C20 C1 165.8(2) . . . . ?
C18 C19 C20 C51 170.0(2) . . . . ?
N4 C19 C20 C51 -9.8(3) . . . . ?
C4 C5 C21 C22 72.1(3) . . . . ?
C6 C5 C21 C22 -109.9(3) . . . . ?
C4 C5 C21 C26 -107.9(3) . . . . ?
C6 C5 C21 C26 70.1(3) . . . . ?
C26 C21 C22 F1 -176.3(2) . . . . ?
C5 C21 C22 F1 3.7(3) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C5 C21 C22 C23 -179.4(2) . . . . ?
F1 C22 C23 F2 -1.8(3) . . . . ?
C21 C22 C23 F2 -178.7(2) . . . . ?
F1 C22 C23 C24 177.7(2) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
F2 C23 C24 F3 -0.8(4) . . . . ?
C22 C23 C24 F3 179.8(2) . . . . ?
F2 C23 C24 C25 177.8(2) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
F3 C24 C25 F4 -0.1(4) . . . . ?
C23 C24 C25 F4 -178.7(3) . . . . ?
F3 C24 C25 C26 179.7(2) . . . . ?
C23 C24 C25 C26 1.1(4) . . . . ?
F4 C25 C26 F5 -0.3(4) . . . . ?
C24 C25 C26 F5 179.9(2) . . . . ?
F4 C25 C26 C21 -179.8(2) . . . . ?
C24 C25 C26 C21 0.3(4) . . . . ?
C22 C21 C26 F5 179.3(2) . . . . ?
C5 C21 C26 F5 -0.7(3) . . . . ?
C22 C21 C26 C25 -1.2(4) . . . . ?
C5 C21 C26 C25 178.8(2) . . . . ?
C7 S1 C27 C32 134.5(2) . . . . ?
C7 S1 C27 C28 -47.6(2) . . . . ?
C32 C27 C28 C29 -2.6(4) . . . . ?
S1 C27 C28 C29 179.5(2) . . . . ?
C27 C28 C29 C30 3.6(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 -2.8(4) . . . . ?
C28 C27 C32 C31 -1.0(4) . . . . ?
S1 C27 C32 C31 177.0(2) . . . . ?
C30 C31 C32 C27 3.7(4) . . . . ?
C11 C10 C33 C34 -96.1(3) . . . . ?
C9 C10 C33 C34 86.4(3) . . . . ?
C33A C10 C33 C34 9(3) . . . . ?
C11 C10 C33 C38 86.9(4) . . . . ?
C9 C10 C33 C38 -90.5(3) . . . . ?
C33A C10 C33 C38 -168(3) . . . . ?
C38 C33 C34 F6 179.4(3) . . . . ?
C10 C33 C34 F6 2.3(4) . . . . ?
C38 C33 C34 C35 -0.8(5) . . . . ?
C10 C33 C34 C35 -177.9(3) . . . . ?
F6 C34 C35 F7 -1.2(5) . . . . ?
C33 C34 C35 F7 179.0(3) . . . . ?
F6 C34 C35 C36 -179.5(3) . . . . ?
C33 C34 C35 C36 0.7(5) . . . . ?
F7 C35 C36 F8 1.1(5) . . . . ?
C34 C35 C36 F8 179.4(3) . . . . ?
F7 C35 C36 C37 -178.4(3) . . . . ?
C34 C35 C36 C37 -0.1(5) . . . . ?
F8 C36 C37 F9 -0.5(4) . . . . ?
C35 C36 C37 F9 179.0(3) . . . . ?
F8 C36 C37 C38 -179.9(3) . . . . ?
C35 C36 C37 C38 -0.4(5) . . . . ?
F9 C37 C38 F10 -0.4(5) . . . . ?
C36 C37 C38 F10 179.1(3) . . . . ?
F9 C37 C38 C33 -179.1(3) . . . . ?
C36 C37 C38 C33 0.3(5) . . . . ?
C34 C33 C38 C37 0.2(5) . . . . ?
C10 C33 C38 C37 177.4(3) . . . . ?
C34 C33 C38 F10 -178.5(3) . . . . ?
C10 C33 C38 F10 -1.3(5) . . . . ?
C11 C10 C33A C34A -92(3) . . . . ?
C9 C10 C33A C34A 69(3) . . . . ?
C33 C10 C33A C34A -179(6) . . . . ?
C11 C10 C33A C38A 85(2) . . . . ?
C9 C10 C33A C38A -114(2) . . . . ?
C33 C10 C33A C38A -1.8(16) . . . . ?
C38A C33A C34A F6A -179(2) . . . . ?
C10 C33A C34A F6A -2(5) . . . . ?
C38A C33A C34A C35A 4(4) . . . . ?
C10 C33A C34A C35A -179(2) . . . . ?
F6A C34A C35A F7A 2(4) . . . . ?
C33A C34A C35A F7A 179(2) . . . . ?
F6A C34A C35A C36A -178(3) . . . . ?
C33A C34A C35A C36A -2(4) . . . . ?
F7A C35A C36A F8A 0(4) . . . . ?
C34A C35A C36A F8A -179(3) . . . . ?
F7A C35A C36A C37A 174(3) . . . . ?
C34A C35A C36A C37A -6(5) . . . . ?
F8A C36A C37A F9A -9(5) . . . . ?
C35A C36A C37A F9A 177(3) . . . . ?
F8A C36A C37A C38A -177(3) . . . . ?
C35A C36A C37A C38A 9(5) . . . . ?
C34A C33A C38A F10A -178(2) . . . . ?
C10 C33A C38A F10A 5(3) . . . . ?
C34A C33A C38A C37A 0(4) . . . . ?
C10 C33A C38A C37A -177(2) . . . . ?
F9A C37A C38A F10A 3(4) . . . . ?
C36A C37A C38A F10A 171(3) . . . . ?
F9A C37A C38A C33A -175(3) . . . . ?
C36A C37A C38A C33A -7(5) . . . . ?
C14 C15 C39 C44 -108.1(2) . . . . ?
C16 C15 C39 C44 69.4(3) . . . . ?
C14 C15 C39 C40 68.9(3) . . . . ?
C16 C15 C39 C40 -113.6(2) . . . . ?
C44 C39 C40 F11 -178.20(17) . . . . ?
C15 C39 C40 F11 4.7(3) . . . . ?
C44 C39 C40 C41 0.7(3) . . . . ?
C15 C39 C40 C41 -176.47(19) . . . . ?
F11 C40 C41 F12 -0.6(3) . . . . ?
C39 C40 C41 F12 -179.46(18) . . . . ?
F11 C40 C41 C42 178.92(18) . . . . ?
C39 C40 C41 C42 0.1(3) . . . . ?
F12 C41 C42 F13 -0.8(3) . . . . ?
C40 C41 C42 F13 179.70(18) . . . . ?
F12 C41 C42 C43 178.87(18) . . . . ?
C40 C41 C42 C43 -0.7(3) . . . . ?
F13 C42 C43 F14 -0.6(3) . . . . ?
C41 C42 C43 F14 179.76(18) . . . . ?
F13 C42 C43 C44 -179.84(17) . . . . ?
C41 C42 C43 C44 0.5(3) . . . . ?
F14 C43 C44 F15 -0.2(3) . . . . ?
C42 C43 C44 F15 178.99(17) . . . . ?
F14 C43 C44 C39 -178.99(17) . . . . ?
C42 C43 C44 C39 0.2(3) . . . . ?
C40 C39 C44 F15 -179.55(17) . . . . ?
C15 C39 C44 F15 -2.3(3) . . . . ?
C40 C39 C44 C43 -0.8(3) . . . . ?
C15 C39 C44 C43 176.39(18) . . . . ?
C17 S2 C45 C50 74.02(19) . . . . ?
C17 S2 C45 C46 -103.6(2) . . . . ?
C50 C45 C46 C47 -0.7(4) . . . . ?
S2 C45 C46 C47 176.89(19) . . . . ?
C45 C46 C47 C48 -0.3(4) . . . . ?
C46 C47 C48 C49 0.9(4) . . . . ?
C47 C48 C49 C50 -0.5(4) . . . . ?
C46 C45 C50 C49 1.2(3) . . . . ?
S2 C45 C50 C49 -176.48(18) . . . . ?
C48 C49 C50 C45 -0.6(4) . . . . ?
C1 C20 C51 C52 -60.0(3) . . . . ?
C19 C20 C51 C52 115.9(2) . . . . ?
C1 C20 C51 C56 125.9(2) . . . . ?
C19 C20 C51 C56 -58.3(3) . . . . ?
C56 C51 C52 F16 177.66(18) . . . . ?
C20 C51 C52 F16 3.1(3) . . . . ?
C56 C51 C52 C53 0.8(3) . . . . ?
C20 C51 C52 C53 -173.8(2) . . . . ?
F16 C52 C53 F17 0.5(3) . . . . ?
C51 C52 C53 F17 177.43(19) . . . . ?
F16 C52 C53 C54 -178.47(19) . . . . ?
C51 C52 C53 C54 -1.5(3) . . . . ?
F17 C53 C54 F18 1.7(3) . . . . ?
C52 C53 C54 F18 -179.41(19) . . . . ?
F17 C53 C54 C55 -178.4(2) . . . . ?
C52 C53 C54 C55 0.5(3) . . . . ?
F18 C54 C55 F19 0.4(3) . . . . ?
C53 C54 C55 F19 -179.5(2) . . . . ?
F18 C54 C55 C56 -179.0(2) . . . . ?
C53 C54 C55 C56 1.1(3) . . . . ?
F19 C55 C56 F20 -1.6(3) . . . . ?
C54 C55 C56 F20 177.8(2) . . . . ?
F19 C55 C56 C51 178.7(2) . . . . ?
C54 C55 C56 C51 -1.9(3) . . . . ?
C52 C51 C56 F20 -178.71(19) . . . . ?
C20 C51 C56 F20 -4.3(3) . . . . ?
C52 C51 C56 C55 0.9(3) . . . . ?
C20 C51 C56 C55 175.3(2) . . . . ?
C60 N5 C57 C66 -177.88(19) . . . 3_556 ?
C60 N5 C57 C58 0.4(2) . . . . ?
N5 C57 C58 C59 -0.5(2) . . . . ?
C66 C57 C58 C59 177.7(2) 3_556 . . . ?
C57 C58 C59 C60 0.4(2) . . . . ?
C57 N5 C60 C61 173.2(2) . . . . ?
C57 N5 C60 C59 -0.2(2) . . . . ?
C58 C59 C60 N5 -0.1(2) . . . . ?
C58 C59 C60 C61 -173.2(2) . . . . ?
N5 C60 C61 C62 -4.9(3) . . . . ?
C59 C60 C61 C62 166.9(2) . . . . ?
N5 C60 C61 C67 -178.15(19) . . . . ?
C59 C60 C61 C67 -6.3(3) . . . . ?
C60 C61 C62 C63 10.7(4) . . . . ?
C67 C61 C62 C63 -176.1(2) . . . . ?
C60 C61 C62 N6 -162.3(2) . . . . ?
C67 C61 C62 N6 10.9(3) . . . . ?
C65 N6 C62 C63 -1.3(2) . . . . ?
C65 N6 C62 C61 173.11(19) . . . . ?
C61 C62 C63 C64 -172.3(2) . . . . ?
N6 C62 C63 C64 1.1(2) . . . . ?
C62 C63 C64 C66 175.4(2) . . . . ?
C62 C63 C64 C65 -0.4(2) . . . . ?
C62 N6 C65 C64 1.1(2) . . . . ?
C62 N6 C65 S3 -175.13(15) . . . . ?
C63 C64 C65 N6 -0.4(2) . . . . ?
C66 C64 C65 N6 -176.3(2) . . . . ?
C63 C64 C65 S3 175.69(16) . . . . ?
C66 C64 C65 S3 -0.2(3) . . . . ?
C73 S3 C65 N6 8.8(2) . . . . ?
C73 S3 C65 C64 -166.94(18) . . . . ?
C63 C64 C66 C57 -12.9(4) . . . 3_556 ?
C65 C64 C66 C57 162.0(2) . . . 3_556 ?
C63 C64 C66 C79 166.4(2) . . . . ?
C65 C64 C66 C79 -18.7(3) . . . . ?
C60 C61 C67 C72 -84.3(3) . . . . ?
C62 C61 C67 C72 101.9(2) . . . . ?
C60 C61 C67 C68 96.5(2) . . . . ?
C62 C61 C67 C68 -77.4(3) . . . . ?
C72 C67 C68 F21 178.2(2) . . . . ?
C61 C67 C68 F21 -2.5(3) . . . . ?
C72 C67 C68 C69 -2.0(3) . . . . ?
C61 C67 C68 C69 177.3(2) . . . . ?
F21 C68 C69 F22 -0.1(3) . . . . ?
C67 C68 C69 F22 -179.9(2) . . . . ?
F21 C68 C69 C70 -178.4(2) . . . . ?
C67 C68 C69 C70 1.8(3) . . . . ?
F22 C69 C70 F23 1.3(3) . . . . ?
C68 C69 C70 F23 179.6(2) . . . . ?
F22 C69 C70 C71 -178.4(2) . . . . ?
C68 C69 C70 C71 -0.1(4) . . . . ?
F23 C70 C71 F24 -1.5(4) . . . . ?
C69 C70 C71 F24 178.2(2) . . . . ?
F23 C70 C71 C72 179.0(2) . . . . ?
C69 C70 C71 C72 -1.3(4) . . . . ?
C68 C67 C72 F25 -179.4(2) . . . . ?
C61 C67 C72 F25 1.4(3) . . . . ?
C68 C67 C72 C71 0.6(3) . . . . ?
C61 C67 C72 C71 -178.7(2) . . . . ?
F24 C71 C72 F25 1.5(4) . . . . ?
C70 C71 C72 F25 -179.0(2) . . . . ?
F24 C71 C72 C67 -178.4(2) . . . . ?
C70 C71 C72 C67 1.1(4) . . . . ?
C65 S3 C73 C74 113.73(18) . . . . ?
C65 S3 C73 C78 -66.06(19) . . . . ?
C78 C73 C74 C75 1.0(3) . . . . ?
S3 C73 C74 C75 -178.76(18) . . . . ?
C73 C74 C75 C76 0.7(4) . . . . ?
C74 C75 C76 C77 -1.5(4) . . . . ?
C75 C76 C77 C78 0.6(4) . . . . ?
C76 C77 C78 C73 1.2(4) . . . . ?
C74 C73 C78 C77 -2.0(3) . . . . ?
S3 C73 C78 C77 177.81(17) . . . . ?
C57 C66 C79 C84 107.4(2) 3_556 . . . ?
C64 C66 C79 C84 -72.0(3) . . . . ?
C57 C66 C79 C80 -70.7(2) 3_556 . . . ?
C64 C66 C79 C80 109.8(2) . . . . ?
C84 C79 C80 F26 178.05(17) . . . . ?
C66 C79 C80 F26 -3.7(3) . . . . ?
C84 C79 C80 C81 -0.5(3) . . . . ?
C66 C79 C80 C81 177.72(18) . . . . ?
F26 C80 C81 F27 1.4(3) . . . . ?
C79 C80 C81 F27 179.93(18) . . . . ?
F26 C80 C81 C82 -179.43(18) . . . . ?
C79 C80 C81 C82 -0.9(3) . . . . ?
F27 C81 C82 F28 1.6(3) . . . . ?
C80 C81 C82 F28 -177.67(18) . . . . ?
F27 C81 C82 C83 -178.64(18) . . . . ?
C80 C81 C82 C83 2.1(3) . . . . ?
F28 C82 C83 F29 -0.8(3) . . . . ?
C81 C82 C83 F29 179.41(18) . . . . ?
F28 C82 C83 C84 177.79(18) . . . . ?
C81 C82 C83 C84 -2.0(3) . . . . ?
C80 C79 C84 F30 179.31(17) . . . . ?
C66 C79 C84 F30 1.1(3) . . . . ?
C80 C79 C84 C83 0.6(3) . . . . ?
C66 C79 C84 C83 -177.57(18) . . . . ?
F29 C83 C84 F30 0.4(3) . . . . ?
C82 C83 C84 F30 -178.10(17) . . . . ?
F29 C83 C84 C79 179.15(18) . . . . ?
C82 C83 C84 C79 0.6(3) . . . . ?

_refine_diff_density_max         0.379
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.068

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1008504'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_20131225

#==============================================================================
# CHEMICAL DATA

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H15 Cu F20 N4 S2, 2.0(C H2 Cl2)'
_chemical_formula_sum            'C58 H19 Cl4 Cu F20 N4 S2'
_chemical_formula_weight         1421.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           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+1/2, z'
'x, -y+1/2, z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z'
'-x, y-1/2, -z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   31.3073(6)
_cell_length_b                   21.1481(4)
_cell_length_c                   16.0579(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10631.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    46977
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      68.25

_exptl_crystal_description       prism
_exptl_crystal_colour            violet
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_F_000             5632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    4.232
_shelx_estimated_absorpt_T_min   0.430
_shelx_estimated_absorpt_T_max   0.609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_T_max  0.577

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54187
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Varimax 40 kV 30 mA Rotating anode'
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            119115
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         68.249
_diffrn_reflns_theta_full        67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9730
_reflns_number_gt                8498
_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       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

_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)+(0.1167P)²+28.5938P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9730
_refine_ls_number_parameters     860
_refine_ls_number_restraints     334
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0665
_refine_ls_wR_factor_ref         0.1965
_refine_ls_wR_factor_gt          0.1911
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.55219(2) 0.07622(3) -0.09183(3) 0.01825(17) Uani 1 1 d . . . . .
S1 S 0.43352(3) 0.16182(6) 0.16741(6) 0.0383(3) Uani 1 1 d . . . . .
S2 S 0.67400(3) -0.00916(5) -0.34540(6) 0.0230(2) Uani 1 1 d . . . . .
F1 F 0.60026(8) 0.14830(12) -0.42040(15) 0.0312(5) Uani 1 1 d . . . . .
F2 F 0.36011(7) 0.32111(11) -0.13070(16) 0.0310(5) Uani 1 1 d . . . . .
F3 F 0.51014(8) 0.05800(14) 0.41012(15) 0.0396(6) Uani 1 1 d . . . . .
F4 F 0.57322(7) -0.06752(11) -0.36920(16) 0.0308(5) Uani 1 1 d . . . . .
F5 F 0.73116(7) -0.16874(12) 0.07098(16) 0.0336(6) Uani 1 1 d . . . . .
F6 F 0.30919(7) 0.13451(12) -0.25564(16) 0.0331(6) Uani 1 1 d . . . . .
F7 F 0.80530(7) -0.11173(12) 0.02477(15) 0.0322(6) Uani 1 1 d . . . . .
F8 F 0.72855(8) 0.06466(12) -0.06967(16) 0.0340(6) Uani 1 1 d . . . . .
F9 F 0.61599(8) 0.12145(15) -0.58172(15) 0.0417(7) Uani 1 1 d . . . . .
F10 F 0.60867(9) 0.00186(17) -0.63780(16) 0.0518(8) Uani 1 1 d . . . . .
F11 F 0.29520(7) 0.25396(11) -0.20034(15) 0.0304(5) Uani 1 1 d . . . . .
F12 F 0.52128(9) 0.18053(16) 0.45326(15) 0.0485(8) Uani 1 1 d . . . . .
F13 F 0.54107(10) 0.23499(12) 0.17280(17) 0.0435(7) Uani 1 1 d . . . . .
F14 F 0.58664(9) -0.09323(14) -0.53133(18) 0.0470(7) Uani 1 1 d . . . . .
F15 F 0.65584(7) -0.11170(12) 0.04194(14) 0.0299(5) Uani 1 1 d . . . . .
F16 F 0.53795(11) 0.26844(14) 0.33497(19) 0.0537(8) Uani 1 1 d . . . . .
F17 F 0.51461(8) 0.02404(12) 0.24861(16) 0.0378(6) Uani 1 1 d . . . . .
F18 F 0.80355(7) 0.00668(12) -0.04193(15) 0.0315(5) Uani 1 1 d . . . . .
F19 F 0.38526(7) 0.07938(11) -0.23226(15) 0.0306(5) Uani 1 1 d . . . . .
F21 F 0.43673(7) 0.26670(11) -0.10736(15) 0.0291(5) Uani 1 1 d . . . . .
N1 N 0.58195(10) 0.06070(16) 0.01404(19) 0.0232(7) Uani 1 1 d . . . . .
N2 N 0.43809(10) 0.14927(17) 0.00008(19) 0.0253(7) Uani 1 1 d . . . . .
H2A H 0.4116 0.1624 -0.0069 0.030 Uiso 1 1 calc R U . . .
N3 N 0.52357(9) 0.09452(15) -0.19821(19) 0.0182(6) Uani 1 1 d . . . . .
N4 N 0.66542(9) -0.00929(15) -0.18038(19) 0.0208(6) Uani 1 1 d . . . . .
C1 C 0.62143(12) 0.0321(2) 0.0254(2) 0.0255(8) Uani 1 1 d . . . . .
C2 C 0.63369(13) 0.0339(2) 0.1108(3) 0.0319(10) Uani 1 1 d . . . . .
H2 H 0.6592 0.0169 0.1339 0.038 Uiso 1 1 calc R U . . .
C3 C 0.60253(13) 0.0641(2) 0.1527(3) 0.0308(9) Uani 1 1 d . . . . .
H3 H 0.6023 0.0730 0.2106 0.037 Uiso 1 1 calc R U . . .
C4 C 0.56988(13) 0.0802(2) 0.0941(2) 0.0247(8) Uani 1 1 d . . . . .
C5 C 0.53202(12) 0.10902(19) 0.1168(2) 0.0221(8) Uani 1 1 d . . . . .
C6 C 0.50009(12) 0.12002(19) 0.0577(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.45803(13) 0.1438(2) 0.0733(2) 0.0259(8) Uani 1 1 d . . . . .
C8 C 0.50446(12) 0.11032(18) -0.0300(2) 0.0222(8) Uani 1 1 d . . . . .
C9 C 0.46601(12) 0.13082(19) -0.0642(2) 0.0224(8) Uani 1 1 d . . . . .
C10 C 0.45532(11) 0.13893(18) -0.1474(2) 0.0202(7) Uani 1 1 d . . . . .
C11 C 0.48345(11) 0.12167(17) -0.2094(2) 0.0193(7) Uani 1 1 d . . . . .
C12 C 0.47462(12) 0.12888(19) -0.2965(2) 0.0229(8) Uani 1 1 d . . . . .
H12 H 0.4496 0.1468 -0.3202 0.027 Uiso 1 1 calc R U . . .
C13 C 0.50808(12) 0.10580(18) -0.3382(2) 0.0220(8) Uani 1 1 d . . . . .
H13 H 0.5111 0.1042 -0.3970 0.026 Uiso 1 1 calc R U . . .
C14 C 0.53856(11) 0.08391(17) -0.2787(2) 0.0186(7) Uani 1 1 d . . . . .
C15 C 0.57694(11) 0.05462(17) -0.3001(2) 0.0187(7) Uani 1 1 d . . . . .
C16 C 0.60521(11) 0.03456(17) -0.2394(2) 0.0191(7) Uani 1 1 d . . . . .
C17 C 0.64761(11) 0.00446(18) -0.2508(2) 0.0202(7) Uani 1 1 d . . . . .
C18 C 0.59929(11) 0.03995(18) -0.1531(2) 0.0203(7) Uani 1 1 d . . . . .
C19 C 0.63663(11) 0.01262(18) -0.1191(2) 0.0205(7) Uani 1 1 d . . . . .
C20 C 0.64777(12) 0.00787(19) -0.0368(2) 0.0226(8) Uani 1 1 d . . . . .
C21 C 0.52711(11) 0.12851(19) 0.2055(2) 0.0217(8) Uani 1 1 d . . . . .
C22 C 0.53305(13) 0.1905(2) 0.2302(3) 0.0282(9) Uani 1 1 d . . . . .
C23 C 0.53130(14) 0.2085(2) 0.3134(3) 0.0340(10) Uani 1 1 d . . . . .
C24 C 0.52310(13) 0.1640(2) 0.3731(2) 0.0326(10) Uani 1 1 d . . . . .
C25 C 0.51709(12) 0.1015(2) 0.3509(2) 0.0282(9) Uani 1 1 d . . . . .
C26 C 0.51948(12) 0.08501(19) 0.2681(2) 0.0244(8) Uani 1 1 d . . . . .
C27 C 0.38528(12) 0.1978(2) 0.1322(2) 0.0255(8) Uani 1 1 d . . . . .
C28 C 0.38644(13) 0.2565(2) 0.0934(2) 0.0281(9) Uani 1 1 d . . . . .
H28 H 0.4130 0.2769 0.0835 0.034 Uiso 1 1 calc R U . . .
C29 C 0.34847(15) 0.2852(2) 0.0692(3) 0.0347(10) Uani 1 1 d . . . . .
H29 H 0.3490 0.3250 0.0417 0.042 Uiso 1 1 calc R U . . .
C30 C 0.31003(14) 0.2558(2) 0.0851(3) 0.0376(11) Uani 1 1 d . . . . .
H30 H 0.2841 0.2758 0.0691 0.045 Uiso 1 1 calc R U . . .
C31 C 0.30896(13) 0.1978(2) 0.1239(3) 0.0356(10) Uani 1 1 d . . . . .
H31 H 0.2823 0.1780 0.1345 0.043 Uiso 1 1 calc R U . . .
C32 C 0.34667(13) 0.1680(2) 0.1478(3) 0.0281(9) Uani 1 1 d . . . . .
H32 H 0.3459 0.1279 0.1743 0.034 Uiso 1 1 calc R U . . .
C33 C 0.41382(11) 0.17039(18) -0.1682(2) 0.0202(7) Uani 1 1 d . . . . .
C34 C 0.40599(12) 0.23245(19) -0.1439(2) 0.0222(8) Uani 1 1 d . . . . .
C35 C 0.36647(12) 0.26140(18) -0.1553(2) 0.0236(8) Uani 1 1 d . . . . .
C36 C 0.33378(12) 0.22772(19) -0.1924(2) 0.0241(8) Uani 1 1 d . . . . .
C37 C 0.34085(12) 0.16724(19) -0.2198(2) 0.0240(8) Uani 1 1 d . . . . .
C38 C 0.38048(12) 0.13905(18) -0.2075(2) 0.0217(8) Uani 1 1 d . . . . .
C39 C 0.58535(11) 0.04170(19) -0.3902(2) 0.0203(7) Uani 1 1 d . . . . .
C40 C 0.59659(11) 0.08831(19) -0.4461(2) 0.0231(8) Uani 1 1 d . . . . .
C41 C 0.60478(12) 0.0753(2) -0.5286(3) 0.0299(9) Uani 1 1 d . . . . .
C42 C 0.60100(13) 0.0147(3) -0.5574(3) 0.0348(11) Uani 1 1 d . . . . .
C43 C 0.58980(13) -0.0338(2) -0.5040(3) 0.0330(10) Uani 1 1 d . . . . .
C44 C 0.58251(12) -0.0197(2) -0.4210(2) 0.0243(8) Uani 1 1 d . . . . .
C45 C 0.72366(11) -0.03725(19) -0.3054(2) 0.0226(8) Uani 1 1 d . . . . .
C46 C 0.75189(12) 0.0046(2) -0.2672(2) 0.0251(8) Uani 1 1 d . . . . .
H46 H 0.7457 0.0485 -0.2656 0.030 Uiso 1 1 calc R U . . .
C47 C 0.78923(12) -0.0184(2) -0.2316(3) 0.0282(9) Uani 1 1 d . . . . .
H47 H 0.8086 0.0097 -0.2052 0.034 Uiso 1 1 calc R U . . .
C48 C 0.79808(13) -0.0827(2) -0.2348(3) 0.0355(10) Uani 1 1 d . . . . .
H48 H 0.8231 -0.0988 -0.2088 0.043 Uiso 1 1 calc R U . . .
C49 C 0.77066(14) -0.1235(2) -0.2758(3) 0.0403(11) Uani 1 1 d . . . . .
H49 H 0.7774 -0.1672 -0.2797 0.048 Uiso 1 1 calc R U . . .
C50 C 0.73312(13) -0.1006(2) -0.3112(3) 0.0319(9) Uani 1 1 d . . . . .
H50 H 0.7142 -0.1285 -0.3391 0.038 Uiso 1 1 calc R U . . .
C51 C 0.68960(12) -0.02172(19) -0.0150(2) 0.0223(8) Uani 1 1 d . . . . .
C52 C 0.72819(12) 0.00694(19) -0.0354(2) 0.0244(8) Uani 1 1 d . . . . .
C53 C 0.76671(12) -0.0223(2) -0.0216(2) 0.0244(8) Uani 1 1 d . . . . .
C54 C 0.76799(12) -0.0821(2) 0.0137(2) 0.0252(8) Uani 1 1 d . . . . .
C55 C 0.73063(12) -0.11113(19) 0.0364(2) 0.0245(8) Uani 1 1 d . . . . .
C56 C 0.69209(12) -0.08072(19) 0.0214(2) 0.0232(8) Uani 1 1 d . . . . .
Cl1A Cl 0.69827(18) 0.2695(3) 0.5299(4) 0.158(2) Uani 0.321(12) 1 d D U P A 1
Cl2A Cl 0.60960(15) 0.2857(2) 0.4854(3) 0.1891(16) Uani 0.321(12) 1 d D U P A 1
C57A C 0.6628(6) 0.291(3) 0.4480(18) 0.174(4) Uani 0.321(12) 1 d D U P A 1
H57A H 0.6690 0.3344 0.4292 0.209 Uiso 0.321(12) 1 calc R U P A 1
H57B H 0.6667 0.2618 0.4001 0.209 Uiso 0.321(12) 1 calc R U P A 1
Cl1B Cl 0.6914(6) 0.3158(8) 0.5122(12) 0.204(4) Uani 0.330(8) 1 d D U P B 2
Cl2B Cl 0.60960(15) 0.2857(2) 0.4854(3) 0.1891(16) Uani 0.330(8) 1 d D U P B 2
C57B C 0.6484(8) 0.284(2) 0.5653(17) 0.174(4) Uani 0.330(8) 1 d D U P B 2
H57C H 0.6400 0.3108 0.6133 0.208 Uiso 0.330(8) 1 calc R U P B 2
H57D H 0.6543 0.2406 0.5847 0.208 Uiso 0.330(8) 1 calc R U P B 2
Cl1C Cl 0.69827(18) 0.2695(3) 0.5299(4) 0.158(2) Uani 0.347(12) 1 d D U P C 3
Cl2C Cl 0.60960(15) 0.2857(2) 0.4854(3) 0.1891(16) Uani 0.347(12) 1 d D U P C 3
C57C C 0.6558(8) 0.3223(12) 0.518(4) 0.169(4) Uani 0.347(12) 1 d D U P C 3
H57E H 0.6504 0.3438 0.5717 0.203 Uiso 0.347(12) 1 calc R U P C 3
H57F H 0.6639 0.3551 0.4767 0.203 Uiso 0.347(12) 1 calc R U P C 3
Cl3A Cl 0.63834(10) 0.22472(16) 0.2658(4) 0.1122(19) Uani 0.621(7) 1 d D U P D
4
Cl4A Cl 0.6981(2) 0.3276(3) 0.2790(5) 0.148(2) Uani 0.621(7) 1 d D U P D 4
C58A C 0.6473(5) 0.3031(9) 0.2605(19) 0.119(4) Uani 0.621(7) 1 d D U P D 4
H58A H 0.6282 0.3243 0.3011 0.142 Uiso 0.621(7) 1 calc R U P D 4
H58B H 0.6389 0.3179 0.2043 0.142 Uiso 0.621(7) 1 calc R U P D 4
Cl3B Cl 0.6855(5) 0.3290(6) 0.2248(9) 0.173(4) Uani 0.379(7) 1 d D U P D 5
Cl4B Cl 0.6566(5) 0.2521(8) 0.3422(11) 0.224(5) Uani 0.379(7) 1 d D U P D 5
C58B C 0.6391(8) 0.298(2) 0.261(3) 0.133(4) Uani 0.379(7) 1 d D U P D 5
H58C H 0.6244 0.2729 0.2185 0.159 Uiso 0.379(7) 1 calc R U P D 5
H58D H 0.6197 0.3321 0.2812 0.159 Uiso 0.379(7) 1 calc R U P D 5


_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
Cu1 C18 1.931(4) . ?
Cu1 C8 1.934(4) . ?
Cu1 N1 1.966(3) . ?
Cu1 N3 1.967(3) . ?
S1 C7 1.738(4) . ?
S1 C27 1.783(4) . ?
S2 C17 1.752(4) . ?
S2 C45 1.784(4) . ?
F1 C40 1.339(5) . ?
F2 C35 1.338(4) . ?
F3 C25 1.342(5) . ?
F4 C44 1.340(5) . ?
F5 C55 1.339(5) . ?
F6 C37 1.339(4) . ?
F7 C54 1.337(4) . ?
F8 C52 1.339(5) . ?
F9 C41 1.342(5) . ?
F10 C42 1.341(5) . ?
F11 C36 1.335(4) . ?
F12 C24 1.335(5) . ?
F13 C22 1.341(5) . ?
F14 C43 1.335(5) . ?
F15 C56 1.351(4) . ?
F16 C23 1.330(5) . ?
F17 C26 1.336(5) . ?
F18 C53 1.346(4) . ?
F19 C38 1.331(4) . ?
F21 C34 1.340(4) . ?
N1 C1 1.388(5) . ?
N1 C4 1.401(5) . ?
N2 C7 1.336(5) . ?
N2 C9 1.408(5) . ?
N2 H2A 0.8800 . ?
N3 C11 1.393(4) . ?
N3 C14 1.393(5) . ?
N4 C17 1.294(5) . ?
N4 C19 1.413(5) . ?
C1 C20 1.393(5) . ?
C1 C2 1.425(5) . ?
C2 C3 1.346(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.431(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.382(5) . ?
C5 C6 1.398(5) . ?
C5 C21 1.492(5) . ?
C6 C8 1.429(5) . ?
C6 C7 1.432(5) . ?
C8 C9 1.392(5) . ?
C9 C10 1.388(5) . ?
C10 C11 1.378(5) . ?
C10 C33 1.497(5) . ?
C11 C12 1.434(5) . ?
C12 C13 1.336(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.427(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.395(5) . ?
C15 C16 1.383(5) . ?
C15 C39 1.495(5) . ?
C16 C18 1.403(5) . ?
C16 C17 1.484(5) . ?
C18 C19 1.414(5) . ?
C19 C20 1.370(5) . ?
C20 C51 1.493(5) . ?
C21 C22 1.382(6) . ?
C21 C26 1.383(6) . ?
C22 C23 1.392(6) . ?
C23 C24 1.367(7) . ?
C24 C25 1.382(7) . ?
C25 C26 1.376(6) . ?
C27 C32 1.386(6) . ?
C27 C28 1.390(6) . ?
C28 C29 1.390(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(7) . ?
C29 H29 0.9500 . ?
C30 C31 1.376(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(6) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C38 1.389(5) . ?
C33 C34 1.391(5) . ?
C34 C35 1.393(5) . ?
C35 C36 1.382(6) . ?
C36 C37 1.370(6) . ?
C37 C38 1.390(5) . ?
C39 C40 1.379(6) . ?
C39 C44 1.393(6) . ?
C40 C41 1.378(6) . ?
C41 C42 1.368(7) . ?
C42 C43 1.383(7) . ?
C43 C44 1.385(6) . ?
C45 C50 1.374(6) . ?
C45 C46 1.392(6) . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.388(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.383(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.393(6) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.380(6) . ?
C51 C52 1.391(5) . ?
C52 C53 1.373(5) . ?
C53 C54 1.387(6) . ?
C54 C55 1.370(6) . ?
C55 C56 1.388(5) . ?
Cl1A C57A 1.78(2) . ?
Cl2A C57A 1.775(19) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
Cl1B C57B 1.73(2) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C57C H57E 0.9900 . ?
C57C H57F 0.9900 . ?
Cl3A C58A 1.684(17) . ?
Cl4A C58A 1.698(14) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
Cl3B C58B 1.696(19) . ?
Cl4B C58B 1.71(2) . ?
C58B H58C 0.9900 . ?
C58B H58D 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
C18 Cu1 C8 178.50(17) . . ?
C18 Cu1 N1 90.71(14) . . ?
C8 Cu1 N1 89.10(14) . . ?
C18 Cu1 N3 89.06(14) . . ?
C8 Cu1 N3 91.18(14) . . ?
N1 Cu1 N3 177.99(14) . . ?
C7 S1 C27 101.05(18) . . ?
C17 S2 C45 98.85(17) . . ?
C1 N1 C4 104.4(3) . . ?
C1 N1 Cu1 127.5(3) . . ?
C4 N1 Cu1 128.0(2) . . ?
C7 N2 C9 109.3(3) . . ?
C7 N2 H2A 125.3 . . ?
C9 N2 H2A 125.3 . . ?
C11 N3 C14 104.5(3) . . ?
C11 N3 Cu1 127.1(2) . . ?
C14 N3 Cu1 128.3(2) . . ?
C17 N4 C19 105.1(3) . . ?
N1 C1 C20 126.4(3) . . ?
N1 C1 C2 110.8(3) . . ?
C20 C1 C2 122.7(3) . . ?
C3 C2 C1 107.4(4) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
C2 C3 C4 107.6(4) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 H3 126.2 . . ?
C5 C4 N1 127.1(3) . . ?
C5 C4 C3 123.0(4) . . ?
N1 C4 C3 109.9(3) . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 C21 117.5(3) . . ?
C6 C5 C21 121.9(3) . . ?
C5 C6 C8 125.2(3) . . ?
C5 C6 C7 126.7(3) . . ?
C8 C6 C7 108.1(3) . . ?
N2 C7 C6 107.8(3) . . ?
N2 C7 S1 122.7(3) . . ?
C6 C7 S1 129.5(3) . . ?
C9 C8 C6 105.2(3) . . ?
C9 C8 Cu1 125.6(3) . . ?
C6 C8 Cu1 129.3(3) . . ?
C10 C9 C8 128.8(3) . . ?
C10 C9 N2 121.5(3) . . ?
C8 C9 N2 109.5(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C33 120.8(3) . . ?
C9 C10 C33 118.6(3) . . ?
C10 C11 N3 126.4(3) . . ?
C10 C11 C12 123.5(3) . . ?
N3 C11 C12 110.1(3) . . ?
C13 C12 C11 107.4(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
C12 C13 C14 107.9(3) . . ?
C12 C13 H13 126.0 . . ?
C14 C13 H13 126.0 . . ?
N3 C14 C15 126.2(3) . . ?
N3 C14 C13 110.1(3) . . ?
C15 C14 C13 123.7(3) . . ?
C16 C15 C14 120.9(3) . . ?
C16 C15 C39 120.8(3) . . ?
C14 C15 C39 118.2(3) . . ?
C15 C16 C18 125.9(3) . . ?
C15 C16 C17 128.1(3) . . ?
C18 C16 C17 106.0(3) . . ?
N4 C17 C16 112.0(3) . . ?
N4 C17 S2 121.2(3) . . ?
C16 C17 S2 126.8(3) . . ?
C16 C18 C19 103.8(3) . . ?
C16 C18 Cu1 129.5(3) . . ?
C19 C18 Cu1 126.6(3) . . ?
C20 C19 N4 119.0(3) . . ?
C20 C19 C18 127.8(3) . . ?
N4 C19 C18 113.1(3) . . ?
C19 C20 C1 120.9(3) . . ?
C19 C20 C51 118.7(3) . . ?
C1 C20 C51 120.3(3) . . ?
C22 C21 C26 116.5(4) . . ?
C22 C21 C5 121.4(4) . . ?
C26 C21 C5 121.9(4) . . ?
F13 C22 C21 119.7(4) . . ?
F13 C22 C23 118.4(4) . . ?
C21 C22 C23 122.0(4) . . ?
F16 C23 C24 120.2(4) . . ?
F16 C23 C22 120.3(4) . . ?
C24 C23 C22 119.5(4) . . ?
F12 C24 C23 120.2(4) . . ?
F12 C24 C25 119.6(4) . . ?
C23 C24 C25 120.2(4) . . ?
F3 C25 C26 121.3(4) . . ?
F3 C25 C24 119.6(4) . . ?
C26 C25 C24 119.0(4) . . ?
F17 C26 C25 117.7(4) . . ?
F17 C26 C21 119.4(3) . . ?
C25 C26 C21 122.8(4) . . ?
C32 C27 C28 120.6(4) . . ?
C32 C27 S1 119.2(3) . . ?
C28 C27 S1 120.1(3) . . ?
C27 C28 C29 119.6(4) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 119.8(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C27 C32 C31 118.9(4) . . ?
C27 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C38 C33 C34 116.5(3) . . ?
C38 C33 C10 122.8(3) . . ?
C34 C33 C10 120.6(3) . . ?
F21 C34 C33 120.4(3) . . ?
F21 C34 C35 117.3(3) . . ?
C33 C34 C35 122.3(4) . . ?
F2 C35 C36 120.2(3) . . ?
F2 C35 C34 120.6(3) . . ?
C36 C35 C34 119.2(4) . . ?
F11 C36 C37 120.2(4) . . ?
F11 C36 C35 119.8(4) . . ?
C37 C36 C35 120.0(3) . . ?
F6 C37 C36 120.1(3) . . ?
F6 C37 C38 120.0(4) . . ?
C36 C37 C38 119.9(4) . . ?
F19 C38 C33 120.2(3) . . ?
F19 C38 C37 117.7(3) . . ?
C33 C38 C37 122.0(4) . . ?
C40 C39 C44 116.9(4) . . ?
C40 C39 C15 122.9(4) . . ?
C44 C39 C15 120.2(3) . . ?
F1 C40 C41 118.0(4) . . ?
F1 C40 C39 119.9(3) . . ?
C41 C40 C39 122.1(4) . . ?
F9 C41 C42 119.3(4) . . ?
F9 C41 C40 121.0(4) . . ?
C42 C41 C40 119.7(4) . . ?
F10 C42 C41 120.0(4) . . ?
F10 C42 C43 119.5(4) . . ?
C41 C42 C43 120.5(4) . . ?
F14 C43 C42 120.8(4) . . ?
F14 C43 C44 120.5(4) . . ?
C42 C43 C44 118.7(4) . . ?
F4 C44 C43 118.1(4) . . ?
F4 C44 C39 119.8(3) . . ?
C43 C44 C39 122.1(4) . . ?
C50 C45 C46 120.7(4) . . ?
C50 C45 S2 119.2(3) . . ?
C46 C45 S2 120.0(3) . . ?
C47 C46 C45 119.6(4) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C48 C47 C46 119.7(4) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C49 C48 C47 120.3(4) . . ?
C49 C48 H48 119.8 . . ?
C47 C48 H48 119.8 . . ?
C48 C49 C50 120.0(4) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 119.6(4) . . ?
C45 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C56 C51 C52 116.4(3) . . ?
C56 C51 C20 121.9(3) . . ?
C52 C51 C20 121.6(4) . . ?
F8 C52 C53 118.0(4) . . ?
F8 C52 C51 120.1(3) . . ?
C53 C52 C51 121.9(4) . . ?
F18 C53 C52 120.5(4) . . ?
F18 C53 C54 119.3(3) . . ?
C52 C53 C54 120.1(4) . . ?
F7 C54 C55 120.1(4) . . ?
F7 C54 C53 120.4(4) . . ?
C55 C54 C53 119.5(3) . . ?
F5 C55 C54 120.5(3) . . ?
F5 C55 C56 120.3(3) . . ?
C54 C55 C56 119.3(4) . . ?
F15 C56 C51 119.6(3) . . ?
F15 C56 C55 117.6(4) . . ?
C51 C56 C55 122.8(4) . . ?
Cl2A C57A Cl1A 108.7(13) . . ?
Cl2A C57A H57A 109.9 . . ?
Cl1A C57A H57A 109.9 . . ?
Cl2A C57A H57B 109.9 . . ?
Cl1A C57A H57B 109.9 . . ?
H57A C57A H57B 108.3 . . ?
Cl1B C57B H57C 111.8 . . ?
Cl1B C57B H57D 111.8 . . ?
H57C C57B H57D 109.5 . . ?
H57E C57C H57F 107.8 . . ?
Cl3A C58A Cl4A 116.6(11) . . ?
Cl3A C58A H58A 108.1 . . ?
Cl4A C58A H58A 108.1 . . ?
Cl3A C58A H58B 108.1 . . ?
Cl4A C58A H58B 108.1 . . ?
H58A C58A H58B 107.3 . . ?
Cl3B C58B Cl4B 101.9(14) . . ?
Cl3B C58B H58C 111.4 . . ?
Cl4B C58B H58C 111.4 . . ?
Cl3B C58B H58D 111.4 . . ?
Cl4B C58B H58D 111.4 . . ?
H58C C58B H58D 109.3 . . ?

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 N1 C1 C20 -176.3(4) . . . . ?
Cu1 N1 C1 C20 -0.8(6) . . . . ?
C4 N1 C1 C2 -0.1(5) . . . . ?
Cu1 N1 C1 C2 175.5(3) . . . . ?
N1 C1 C2 C3 -0.8(5) . . . . ?
C20 C1 C2 C3 175.6(4) . . . . ?
C1 C2 C3 C4 1.4(5) . . . . ?
C1 N1 C4 C5 -177.2(4) . . . . ?
Cu1 N1 C4 C5 7.3(6) . . . . ?
C1 N1 C4 C3 1.0(5) . . . . ?
Cu1 N1 C4 C3 -174.6(3) . . . . ?
C2 C3 C4 C5 176.7(4) . . . . ?
C2 C3 C4 N1 -1.5(5) . . . . ?
N1 C4 C5 C6 2.0(7) . . . . ?
C3 C4 C5 C6 -175.9(4) . . . . ?
N1 C4 C5 C21 -177.0(4) . . . . ?
C3 C4 C5 C21 5.1(6) . . . . ?
C4 C5 C6 C8 -7.5(7) . . . . ?
C21 C5 C6 C8 171.5(4) . . . . ?
C4 C5 C6 C7 173.7(4) . . . . ?
C21 C5 C6 C7 -7.3(7) . . . . ?
C9 N2 C7 C6 -1.0(5) . . . . ?
C9 N2 C7 S1 -179.5(3) . . . . ?
C5 C6 C7 N2 178.1(4) . . . . ?
C8 C6 C7 N2 -0.9(5) . . . . ?
C5 C6 C7 S1 -3.6(7) . . . . ?
C8 C6 C7 S1 177.5(3) . . . . ?
C27 S1 C7 N2 -9.2(4) . . . . ?
C27 S1 C7 C6 172.7(4) . . . . ?
C5 C6 C8 C9 -176.5(4) . . . . ?
C7 C6 C8 C9 2.4(5) . . . . ?
C5 C6 C8 Cu1 3.6(7) . . . . ?
C7 C6 C8 Cu1 -177.4(3) . . . . ?
C6 C8 C9 C10 171.3(4) . . . . ?
Cu1 C8 C9 C10 -8.8(6) . . . . ?
C6 C8 C9 N2 -3.0(5) . . . . ?
Cu1 C8 C9 N2 176.8(3) . . . . ?
C7 N2 C9 C10 -172.2(4) . . . . ?
C7 N2 C9 C8 2.6(5) . . . . ?
C8 C9 C10 C11 5.0(7) . . . . ?
N2 C9 C10 C11 178.7(4) . . . . ?
C8 C9 C10 C33 -171.4(4) . . . . ?
N2 C9 C10 C33 2.4(6) . . . . ?
C9 C10 C11 N3 1.1(6) . . . . ?
C33 C10 C11 N3 177.3(3) . . . . ?
C9 C10 C11 C12 -179.8(4) . . . . ?
C33 C10 C11 C12 -3.5(6) . . . . ?
C14 N3 C11 C10 177.9(4) . . . . ?
Cu1 N3 C11 C10 -2.5(6) . . . . ?
C14 N3 C11 C12 -1.4(4) . . . . ?
Cu1 N3 C11 C12 178.2(3) . . . . ?
C10 C11 C12 C13 -178.3(4) . . . . ?
N3 C11 C12 C13 1.0(5) . . . . ?
C11 C12 C13 C14 -0.2(4) . . . . ?
C11 N3 C14 C15 -176.9(4) . . . . ?
Cu1 N3 C14 C15 3.5(6) . . . . ?
C11 N3 C14 C13 1.3(4) . . . . ?
Cu1 N3 C14 C13 -178.4(3) . . . . ?
C12 C13 C14 N3 -0.7(4) . . . . ?
C12 C13 C14 C15 177.6(4) . . . . ?
N3 C14 C15 C16 -2.2(6) . . . . ?
C13 C14 C15 C16 179.9(4) . . . . ?
N3 C14 C15 C39 173.9(3) . . . . ?
C13 C14 C15 C39 -4.1(6) . . . . ?
C14 C15 C16 C18 0.8(6) . . . . ?
C39 C15 C16 C18 -175.2(4) . . . . ?
C14 C15 C16 C17 -178.1(4) . . . . ?
C39 C15 C16 C17 5.9(6) . . . . ?
C19 N4 C17 C16 -1.8(4) . . . . ?
C19 N4 C17 S2 175.4(3) . . . . ?
C15 C16 C17 N4 -179.0(4) . . . . ?
C18 C16 C17 N4 2.0(4) . . . . ?
C15 C16 C17 S2 4.0(6) . . . . ?
C18 C16 C17 S2 -175.1(3) . . . . ?
C45 S2 C17 N4 -3.1(4) . . . . ?
C45 S2 C17 C16 173.7(3) . . . . ?
C15 C16 C18 C19 179.8(4) . . . . ?
C17 C16 C18 C19 -1.1(4) . . . . ?
C15 C16 C18 Cu1 -0.7(6) . . . . ?
C17 C16 C18 Cu1 178.4(3) . . . . ?
C17 N4 C19 C20 -176.5(4) . . . . ?
C17 N4 C19 C18 1.1(4) . . . . ?
C16 C18 C19 C20 177.4(4) . . . . ?
Cu1 C18 C19 C20 -2.2(6) . . . . ?
C16 C18 C19 N4 0.1(4) . . . . ?
Cu1 C18 C19 N4 -179.4(3) . . . . ?
N4 C19 C20 C1 176.4(4) . . . . ?
C18 C19 C20 C1 -0.8(7) . . . . ?
N4 C19 C20 C51 -1.4(6) . . . . ?
C18 C19 C20 C51 -178.5(4) . . . . ?
N1 C1 C20 C19 2.3(7) . . . . ?
C2 C1 C20 C19 -173.5(4) . . . . ?
N1 C1 C20 C51 180.0(4) . . . . ?
C2 C1 C20 C51 4.2(7) . . . . ?
C4 C5 C21 C22 100.5(5) . . . . ?
C6 C5 C21 C22 -78.6(5) . . . . ?
C4 C5 C21 C26 -74.8(5) . . . . ?
C6 C5 C21 C26 106.2(5) . . . . ?
C26 C21 C22 F13 179.2(3) . . . . ?
C5 C21 C22 F13 3.8(6) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C5 C21 C22 C23 -175.8(4) . . . . ?
F13 C22 C23 F16 -0.8(6) . . . . ?
C21 C22 C23 F16 178.8(4) . . . . ?
F13 C22 C23 C24 179.9(4) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
F16 C23 C24 F12 0.7(6) . . . . ?
C22 C23 C24 F12 -180.0(4) . . . . ?
F16 C23 C24 C25 -178.6(4) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
F12 C24 C25 F3 -1.0(6) . . . . ?
C23 C24 C25 F3 178.3(4) . . . . ?
F12 C24 C25 C26 -179.3(3) . . . . ?
C23 C24 C25 C26 0.0(6) . . . . ?
F3 C25 C26 F17 0.1(5) . . . . ?
C24 C25 C26 F17 178.4(3) . . . . ?
F3 C25 C26 C21 -179.2(3) . . . . ?
C24 C25 C26 C21 -0.9(6) . . . . ?
C22 C21 C26 F17 -178.2(3) . . . . ?
C5 C21 C26 F17 -2.8(5) . . . . ?
C22 C21 C26 C25 1.0(5) . . . . ?
C5 C21 C26 C25 176.5(4) . . . . ?
C7 S1 C27 C32 114.0(3) . . . . ?
C7 S1 C27 C28 -69.2(4) . . . . ?
C32 C27 C28 C29 -0.8(6) . . . . ?
S1 C27 C28 C29 -177.5(3) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C31 -0.8(7) . . . . ?
C29 C30 C31 C32 0.1(7) . . . . ?
C28 C27 C32 C31 0.0(6) . . . . ?
S1 C27 C32 C31 176.8(3) . . . . ?
C30 C31 C32 C27 0.3(6) . . . . ?
C11 C10 C33 C38 69.6(5) . . . . ?
C9 C10 C33 C38 -114.1(4) . . . . ?
C11 C10 C33 C34 -114.3(4) . . . . ?
C9 C10 C33 C34 62.0(5) . . . . ?
C38 C33 C34 F21 -178.4(3) . . . . ?
C10 C33 C34 F21 5.3(5) . . . . ?
C38 C33 C34 C35 2.3(5) . . . . ?
C10 C33 C34 C35 -174.0(4) . . . . ?
F21 C34 C35 F2 0.3(5) . . . . ?
C33 C34 C35 F2 179.6(3) . . . . ?
F21 C34 C35 C36 -179.7(3) . . . . ?
C33 C34 C35 C36 -0.4(6) . . . . ?
F2 C35 C36 F11 -3.0(6) . . . . ?
C34 C35 C36 F11 177.0(3) . . . . ?
F2 C35 C36 C37 178.0(3) . . . . ?
C34 C35 C36 C37 -2.0(6) . . . . ?
F11 C36 C37 F6 0.9(6) . . . . ?
C35 C36 C37 F6 179.9(3) . . . . ?
F11 C36 C37 C38 -176.7(3) . . . . ?
C35 C36 C37 C38 2.2(6) . . . . ?
C34 C33 C38 F19 -179.6(3) . . . . ?
C10 C33 C38 F19 -3.3(5) . . . . ?
C34 C33 C38 C37 -2.0(5) . . . . ?
C10 C33 C38 C37 174.2(4) . . . . ?
F6 C37 C38 F19 -0.3(5) . . . . ?
C36 C37 C38 F19 177.4(3) . . . . ?
F6 C37 C38 C33 -177.8(3) . . . . ?
C36 C37 C38 C33 -0.2(6) . . . . ?
C16 C15 C39 C40 -109.1(4) . . . . ?
C14 C15 C39 C40 74.8(5) . . . . ?
C16 C15 C39 C44 70.1(5) . . . . ?
C14 C15 C39 C44 -106.0(4) . . . . ?
C44 C39 C40 F1 -179.4(3) . . . . ?
C15 C39 C40 F1 -0.2(5) . . . . ?
C44 C39 C40 C41 -0.1(5) . . . . ?
C15 C39 C40 C41 179.1(3) . . . . ?
F1 C40 C41 F9 -0.2(5) . . . . ?
C39 C40 C41 F9 -179.5(3) . . . . ?
F1 C40 C41 C42 -179.4(3) . . . . ?
C39 C40 C41 C42 1.3(6) . . . . ?
F9 C41 C42 F10 0.3(6) . . . . ?
C40 C41 C42 F10 179.6(3) . . . . ?
F9 C41 C42 C43 179.5(3) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
F10 C42 C43 F14 0.2(6) . . . . ?
C41 C42 C43 F14 -179.0(4) . . . . ?
F10 C42 C43 C44 179.2(3) . . . . ?
C41 C42 C43 C44 0.0(6) . . . . ?
F14 C43 C44 F4 1.5(5) . . . . ?
C42 C43 C44 F4 -177.6(3) . . . . ?
F14 C43 C44 C39 -179.7(3) . . . . ?
C42 C43 C44 C39 1.2(6) . . . . ?
C40 C39 C44 F4 177.6(3) . . . . ?
C15 C39 C44 F4 -1.6(5) . . . . ?
C40 C39 C44 C43 -1.1(5) . . . . ?
C15 C39 C44 C43 179.6(3) . . . . ?
C17 S2 C45 C50 106.5(3) . . . . ?
C17 S2 C45 C46 -72.0(3) . . . . ?
C50 C45 C46 C47 -2.6(6) . . . . ?
S2 C45 C46 C47 175.9(3) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C46 C47 C48 C49 2.2(7) . . . . ?
C47 C48 C49 C50 -2.5(7) . . . . ?
C46 C45 C50 C49 2.3(6) . . . . ?
S2 C45 C50 C49 -176.2(4) . . . . ?
C48 C49 C50 C45 0.3(7) . . . . ?
C19 C20 C51 C56 -108.5(5) . . . . ?
C1 C20 C51 C56 73.8(5) . . . . ?
C19 C20 C51 C52 67.2(5) . . . . ?
C1 C20 C51 C52 -110.5(5) . . . . ?
C56 C51 C52 F8 -178.9(3) . . . . ?
C20 C51 C52 F8 5.2(6) . . . . ?
C56 C51 C52 C53 1.3(6) . . . . ?
C20 C51 C52 C53 -174.6(4) . . . . ?
F8 C52 C53 F18 0.3(6) . . . . ?
C51 C52 C53 F18 -179.9(3) . . . . ?
F8 C52 C53 C54 -180.0(3) . . . . ?
C51 C52 C53 C54 -0.2(6) . . . . ?
F18 C53 C54 F7 -2.4(6) . . . . ?
C52 C53 C54 F7 177.8(3) . . . . ?
F18 C53 C54 C55 178.4(3) . . . . ?
C52 C53 C54 C55 -1.4(6) . . . . ?
F7 C54 C55 F5 1.2(6) . . . . ?
C53 C54 C55 F5 -179.7(4) . . . . ?
F7 C54 C55 C56 -177.5(3) . . . . ?
C53 C54 C55 C56 1.7(6) . . . . ?
C52 C51 C56 F15 -179.2(3) . . . . ?
C20 C51 C56 F15 -3.3(6) . . . . ?
C52 C51 C56 C55 -1.0(6) . . . . ?
C20 C51 C56 C55 174.9(4) . . . . ?
F5 C55 C56 F15 -0.9(6) . . . . ?
C54 C55 C56 F15 177.7(3) . . . . ?
F5 C55 C56 C51 -179.2(4) . . . . ?
C54 C55 C56 C51 -0.5(6) . . . . ?

_refine_diff_density_max         0.844
_refine_diff_density_min         -1.631
_refine_diff_density_rms         0.132

_shelxl_version_number           2013-2

_database_code_depnum_ccdc_archive 'CCDC 1008505'
