# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
loop_
_publ_author_name
_publ_author_address
'Masakazu Morimoto'
;
Department of Chemistry and Research Center for Smart Molecules
Rikkyo University
Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo 171-8501, Japan
;
'Kimie Murata'
;
Global Edge Institute, Tokyo Institute of Technology,
2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan
;
'Tsuyoshi Michinobu'
;
Global Edge Institute, Tokyo Institute of Technology,
2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan
;

_publ_contact_author_address     
;
Department of Chemistry and Research Center for Smart Molecules
Rikkyo University
Nishi-Ikebukuro 3-34-1, Toshima-ku, Tokyo 171-8501, Japan

Global Edge Institute, Tokyo Institute of Technology,
2-12-1 Ookayama, Meguro-ku, Tokyo 152-8550, Japan
;

_publ_contact_author_email       
'm-morimoto@rikkyo.ac.jp michinobu.t.aa@m.titech.ac.jp'

_publ_contact_author_fax         
;
+81-3-3985-2397
+81-3-5734-3774
;

_publ_contact_author_phone       
;
+81-3-3985-2397
+81-3-5734-3774
;

_publ_contact_author_name        'Masakazu Morimoto and Tsuyoshi Michinobu'

_publ_section_title              
;
Photochemical control of a highly efficient addition reaction
between electron-rich alkynes and tetracyanoethylene
;

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 824641'

_publ_section_abstract           
;
?
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H23 F6 N S2'
_chemical_formula_weight         587.62

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2172(10)
_cell_length_b                   14.1305(12)
_cell_length_c                   18.2407(16)
_cell_angle_alpha                73.8990(10)
_cell_angle_beta                 82.837(2)
_cell_angle_gamma                77.2150(10)
_cell_volume                     2702.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    7004
_cell_measurement_theta_min      2.17
_cell_measurement_theta_max      24.90

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1208
_exptl_absorpt_coefficient_mu    0.261
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9258
_exptl_absorpt_correction_T_max  0.9744
_exptl_absorpt_process_details   
;
SADABS; Sheldrick 1997
;

_exptl_special_details           
;
The crystal was obtained by recrystallization from methanol.
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         123
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        3
_diffrn_reflns_number            29530
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.16
_diffrn_reflns_theta_max         26.37
_reflns_number_total             10958
_reflns_number_gt                8857
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

The octafluorocyclopentene ring of the molecule B is disordered in the
ratio of 68 : 32. The carbond atoms in the minor structure is refined
isotropically.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+1.9096P] where P=(Fo^2^+2Fc^2^)/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         10958
_refine_ls_number_parameters     781
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1481
_refine_ls_wR_factor_gt          0.1371
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0404(2) 0.30130(17) 0.35612(14) 0.0271(5) Uani 1 1 d . . .
C2 C -0.0085(2) 0.36203(17) 0.28589(14) 0.0239(5) Uani 1 1 d . . .
C3 C -0.0108(2) 0.46205(17) 0.28974(14) 0.0244(5) Uani 1 1 d . . .
H3 H 0.0087 0.5136 0.2469 0.029 Uiso 1 1 calc R . .
C4 C -0.0436(2) 0.47608(18) 0.36096(14) 0.0267(5) Uani 1 1 d . . .
C5 C 0.0140(2) 0.33138(17) 0.21452(14) 0.0243(5) Uani 1 1 d . . .
C6 C -0.0475(2) 0.40048(18) 0.14500(15) 0.0311(6) Uani 1 1 d . . .
C7 C -0.0033(2) 0.34822(19) 0.08028(15) 0.0324(6) Uani 1 1 d . . .
C8 C 0.0450(2) 0.23918(18) 0.12268(15) 0.0308(6) Uani 1 1 d . . .
C9 C 0.0750(2) 0.24428(17) 0.19926(13) 0.0237(5) Uani 1 1 d . . .
C10 C 0.2413(2) 0.16709(17) 0.29109(14) 0.0248(5) Uani 1 1 d . . .
C11 C 0.1560(2) 0.15916(17) 0.24598(13) 0.0227(5) Uani 1 1 d . . .
C12 C 0.1554(2) 0.05719(17) 0.24800(13) 0.0235(5) Uani 1 1 d . . .
H12 H 0.1041 0.0393 0.2185 0.028 Uiso 1 1 calc R . .
C13 C 0.2348(2) -0.01152(17) 0.29590(13) 0.0234(5) Uani 1 1 d . . .
C14 C -0.0550(3) 0.19396(18) 0.37711(16) 0.0363(6) Uani 1 1 d . . .
H14A H -0.0806 0.1787 0.3329 0.054 Uiso 1 1 calc R . .
H14B H -0.1173 0.1832 0.4197 0.054 Uiso 1 1 calc R . .
H14C H 0.0233 0.1498 0.3924 0.054 Uiso 1 1 calc R . .
C15 C 0.2739(2) 0.25805(18) 0.30298(16) 0.0313(6) Uani 1 1 d . . .
H15A H 0.2593 0.3135 0.2569 0.047 Uiso 1 1 calc R . .
H15B H 0.3606 0.2436 0.3135 0.047 Uiso 1 1 calc R . .
H15C H 0.2232 0.2769 0.3465 0.047 Uiso 1 1 calc R . .
C16 C -0.0612(2) 0.56762(19) 0.38318(14) 0.0288(5) Uani 1 1 d . . .
C17 C -0.0816(2) 0.64690(19) 0.39789(14) 0.0293(5) Uani 1 1 d . . .
C18 C -0.1063(2) 0.74408(18) 0.41338(14) 0.0274(5) Uani 1 1 d . . .
C19 C -0.0422(2) 0.8179(2) 0.37220(18) 0.0400(7) Uani 1 1 d . . .
H19 H 0.0175 0.8049 0.3326 0.048 Uiso 1 1 calc R . .
C20 C -0.0651(3) 0.9106(2) 0.3888(2) 0.0484(8) Uani 1 1 d . . .
H20 H -0.0204 0.9606 0.3610 0.058 Uiso 1 1 calc R . .
C21 C -0.1525(3) 0.9304(2) 0.44576(19) 0.0422(7) Uani 1 1 d . . .
H21 H -0.1681 0.9940 0.4568 0.051 Uiso 1 1 calc R . .
C22 C -0.2168(3) 0.8589(2) 0.48620(16) 0.0376(6) Uani 1 1 d . . .
H22 H -0.2771 0.8731 0.5252 0.045 Uiso 1 1 calc R . .
C23 C -0.1947(3) 0.76544(19) 0.47083(14) 0.0336(6) Uani 1 1 d . . .
H23 H -0.2397 0.7160 0.4994 0.040 Uiso 1 1 calc R . .
C24 C 0.2556(2) -0.12140(17) 0.31436(14) 0.0242(5) Uani 1 1 d . . .
C25 C 0.2586(2) -0.17068(18) 0.25789(15) 0.0299(5) Uani 1 1 d . . .
H25 H 0.2509 -0.1321 0.2064 0.036 Uiso 1 1 calc R . .
C26 C 0.2722(2) -0.27357(19) 0.27394(17) 0.0347(6) Uani 1 1 d . . .
H26 H 0.2731 -0.3044 0.2337 0.042 Uiso 1 1 calc R . .
C27 C 0.2847(2) -0.33323(19) 0.34933(17) 0.0352(6) Uani 1 1 d . . .
C28 C 0.2790(2) -0.28399(19) 0.40681(16) 0.0351(6) Uani 1 1 d . . .
H28 H 0.2842 -0.3221 0.4586 0.042 Uiso 1 1 calc R . .
C29 C 0.2661(2) -0.18081(19) 0.38952(15) 0.0303(5) Uani 1 1 d . . .
H29 H 0.2642 -0.1495 0.4296 0.036 Uiso 1 1 calc R . .
C30 C 0.3055(3) -0.4854(2) 0.3059(2) 0.0583(10) Uani 1 1 d . . .
H30A H 0.2244 -0.4669 0.2854 0.087 Uiso 1 1 calc R . .
H30B H 0.3263 -0.5585 0.3264 0.087 Uiso 1 1 calc R . .
H30C H 0.3667 -0.4638 0.2649 0.087 Uiso 1 1 calc R . .
C31 C 0.2968(5) -0.4955(2) 0.4424(3) 0.0918(17) Uani 1 1 d . . .
H31A H 0.3525 -0.4788 0.4722 0.138 Uiso 1 1 calc R . .
H31B H 0.3202 -0.5669 0.4435 0.138 Uiso 1 1 calc R . .
H31C H 0.2127 -0.4813 0.4646 0.138 Uiso 1 1 calc R . .
C32 C 0.3469(2) 0.21344(18) 0.71216(14) 0.0258(5) Uani 1 1 d . . .
C33 C 0.2792(2) 0.24726(17) 0.77188(13) 0.0235(5) Uani 1 1 d . A .
C34 C 0.2799(2) 0.35021(17) 0.76540(14) 0.0255(5) Uani 1 1 d . . .
H34 H 0.2375 0.3854 0.8014 0.031 Uiso 1 1 calc R . .
C35 C 0.3477(2) 0.39315(18) 0.70240(14) 0.0277(5) Uani 1 1 d . . .
C36 C 0.2053(2) 0.18860(17) 0.83161(13) 0.0243(5) Uani 1 1 d . . .
C40 C 0.2286(2) 0.09116(17) 0.87144(13) 0.0248(5) Uani 1 1 d . A .
C41 C 0.4549(2) 0.03284(17) 0.88462(14) 0.0263(5) Uani 1 1 d . A .
C42 C 0.3425(2) 0.01547(17) 0.87645(13) 0.0246(5) Uani 1 1 d . . .
C43 C 0.3465(2) -0.08677(17) 0.87672(14) 0.0274(5) Uani 1 1 d . A .
H43 H 0.2761 -0.1112 0.8721 0.033 Uiso 1 1 calc R . .
C44 C 0.4601(2) -0.14552(18) 0.88423(14) 0.0279(5) Uani 1 1 d . . .
C45 C 0.3657(2) 0.11297(18) 0.69606(15) 0.0314(6) Uani 1 1 d . . .
H45A H 0.4346 0.0677 0.7237 0.047 Uiso 1 1 calc R . .
H45B H 0.3835 0.1202 0.6410 0.047 Uiso 1 1 calc R . .
H45C H 0.2913 0.0851 0.7128 0.047 Uiso 1 1 calc R . .
C46 C 0.4887(2) 0.12712(19) 0.89105(16) 0.0337(6) Uani 1 1 d . . .
H46A H 0.5136 0.1659 0.8402 0.051 Uiso 1 1 calc R A .
H46B H 0.5567 0.1096 0.9243 0.051 Uiso 1 1 calc R . .
H46C H 0.4179 0.1674 0.9128 0.051 Uiso 1 1 calc R . .
C47 C 0.3665(2) 0.49386(19) 0.67833(15) 0.0304(5) Uani 1 1 d . . .
C48 C 0.3791(3) 0.5786(2) 0.65916(17) 0.0404(7) Uani 1 1 d . . .
C49 C 0.3954(2) 0.6826(2) 0.63758(15) 0.0330(6) Uani 1 1 d . . .
C50 C 0.3627(3) 0.7392(3) 0.69023(19) 0.0515(8) Uani 1 1 d . . .
H50 H 0.3300 0.7104 0.7400 0.062 Uiso 1 1 calc R . .
C51 C 0.3778(3) 0.8399(2) 0.6700(2) 0.0510(8) Uani 1 1 d . . .
H51 H 0.3575 0.8789 0.7063 0.061 Uiso 1 1 calc R . .
C52 C 0.4217(3) 0.8801(2) 0.5981(2) 0.0525(8) Uani 1 1 d . . .
H52 H 0.4302 0.9484 0.5843 0.063 Uiso 1 1 calc R . .
C53 C 0.4543(3) 0.8258(2) 0.54486(19) 0.0479(8) Uani 1 1 d . . .
H53 H 0.4852 0.8556 0.4949 0.057 Uiso 1 1 calc R . .
C54 C 0.4412(3) 0.7247(2) 0.56531(18) 0.0467(7) Uani 1 1 d . . .
H54 H 0.4640 0.6856 0.5291 0.056 Uiso 1 1 calc R . .
C55 C 0.4973(2) -0.25284(18) 0.88762(14) 0.0281(5) Uani 1 1 d . A .
C56 C 0.4103(3) -0.3100(2) 0.8881(2) 0.0475(8) Uani 1 1 d . . .
H56 H 0.3263 -0.2781 0.8861 0.057 Uiso 1 1 calc R A .
C57 C 0.4421(3) -0.4112(2) 0.8915(2) 0.0502(8) Uani 1 1 d . A .
H57 H 0.3803 -0.4476 0.8916 0.060 Uiso 1 1 calc R . .
C58 C 0.5643(3) -0.4601(2) 0.89477(16) 0.0348(6) Uani 1 1 d . . .
C59 C 0.6501(3) -0.4063(2) 0.8984(2) 0.0469(7) Uani 1 1 d . A .
H59 H 0.7335 -0.4389 0.9034 0.056 Uiso 1 1 calc R . .
C60 C 0.6164(3) -0.3048(2) 0.89494(19) 0.0459(7) Uani 1 1 d . . .
H60 H 0.6779 -0.2695 0.8977 0.055 Uiso 1 1 calc R A .
C61 C 0.5032(3) -0.6171(2) 0.8990(2) 0.0529(8) Uani 1 1 d . . .
H61A H 0.4452 -0.6120 0.9433 0.079 Uiso 1 1 calc R A .
H61B H 0.5408 -0.6877 0.9032 0.079 Uiso 1 1 calc R . .
H61C H 0.4597 -0.5894 0.8520 0.079 Uiso 1 1 calc R . .
C62 C 0.7184(3) -0.6149(3) 0.9129(2) 0.0616(10) Uani 1 1 d . . .
H62A H 0.7763 -0.5820 0.8749 0.092 Uiso 1 1 calc R A .
H62B H 0.7275 -0.6846 0.9103 0.092 Uiso 1 1 calc R . .
H62C H 0.7353 -0.6142 0.9641 0.092 Uiso 1 1 calc R . .
F1 F -0.0192(2) 0.49252(11) 0.12541(9) 0.0543(5) Uani 1 1 d . . .
F2 F -0.17087(16) 0.41507(16) 0.15621(11) 0.0589(5) Uani 1 1 d . . .
F3 F 0.09109(16) 0.38708(12) 0.03815(9) 0.0437(4) Uani 1 1 d . . .
F4 F -0.08885(16) 0.36035(12) 0.03267(10) 0.0486(4) Uani 1 1 d . . .
F5 F 0.13877(15) 0.19432(12) 0.08301(9) 0.0407(4) Uani 1 1 d . . .
F6 F -0.04669(15) 0.18619(12) 0.13126(10) 0.0436(4) Uani 1 1 d . . .
C37A C 0.0875(5) 0.2402(3) 0.8595(3) 0.0256(13) Uiso 0.680(19) 1 d PD A 1
C38A C 0.0194(7) 0.1557(5) 0.9048(4) 0.034(4) Uiso 0.680(19) 1 d PD A 1
C39A C 0.1233(5) 0.0630(3) 0.9252(4) 0.0288(13) Uiso 0.680(19) 1 d PD A 1
F7A F 0.0199(5) 0.3013(3) 0.8010(4) 0.0361(12) Uani 0.680(19) 1 d PD A 1
F8A F 0.0957(5) 0.2974(4) 0.9045(3) 0.0384(11) Uani 0.680(19) 1 d PD A 1
F9A F -0.0555(8) 0.1411(4) 0.8585(4) 0.0502(13) Uani 0.680(19) 1 d PD A 1
F10A F -0.0480(8) 0.1776(8) 0.9649(5) 0.051(2) Uani 0.680(19) 1 d PD A 1
F11A F 0.0895(6) -0.0179(3) 0.9129(5) 0.0468(15) Uani 0.680(19) 1 d PD A 1
F12A F 0.1432(6) 0.0402(5) 0.9985(3) 0.0462(13) Uani 0.680(19) 1 d PD A 1
C37B C 0.0648(9) 0.2387(6) 0.8453(6) 0.016(2) Uiso 0.320(19) 1 d PD A 2
C38B C 0.0092(11) 0.1573(7) 0.9039(6) 0.017(6) Uiso 0.320(19) 1 d PD A 2
C39B C 0.1054(8) 0.0610(5) 0.9092(6) 0.015(2) Uiso 0.320(19) 1 d PD A 2
F7B F 0.0025(11) 0.2739(16) 0.7822(7) 0.059(4) Uani 0.320(19) 1 d PD A 2
F8B F 0.0596(16) 0.3198(9) 0.8726(14) 0.070(6) Uani 0.320(19) 1 d PD A 2
F9B F -0.0975(11) 0.1504(7) 0.8826(10) 0.041(3) Uani 0.320(19) 1 d PD A 2
F10B F -0.017(2) 0.1791(14) 0.9718(7) 0.046(4) Uani 0.320(19) 1 d PD A 2
F11B F 0.0663(11) -0.0002(11) 0.8772(13) 0.051(4) Uani 0.320(19) 1 d PD A 2
F12B F 0.1247(11) 0.0093(12) 0.9836(9) 0.052(4) Uani 0.320(19) 1 d PD A 2
N1 N 0.3042(2) -0.43701(17) 0.36607(17) 0.0488(7) Uani 1 1 d . . .
N2 N 0.5954(2) -0.56225(19) 0.89710(17) 0.0511(7) Uani 1 1 d . A .
S1 S -0.07135(6) 0.36641(5) 0.42488(4) 0.03159(16) Uani 1 1 d . . .
S2 S 0.31701(5) 0.04896(4) 0.33652(3) 0.02595(15) Uani 1 1 d . . .
S3 S 0.41082(6) 0.30693(5) 0.64993(4) 0.02974(15) Uani 1 1 d . . .
S4 S 0.56509(6) -0.07508(5) 0.89136(4) 0.03028(15) Uani 1 1 d . A .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0277(12) 0.0199(12) 0.0317(13) -0.0061(10) -0.0023(10) -0.0007(9)
C2 0.0223(11) 0.0171(11) 0.0309(12) -0.0054(9) -0.0055(9) 0.0004(9)
C3 0.0255(12) 0.0191(11) 0.0274(12) -0.0056(9) -0.0044(9) -0.0008(9)
C4 0.0290(12) 0.0211(12) 0.0284(12) -0.0050(10) -0.0050(10) -0.0014(9)
C5 0.0240(12) 0.0196(11) 0.0295(12) -0.0045(9) -0.0069(9) -0.0040(9)
C6 0.0372(14) 0.0206(12) 0.0339(14) -0.0065(10) -0.0116(11) 0.0021(10)
C7 0.0355(14) 0.0304(13) 0.0323(14) -0.0092(11) -0.0146(11) -0.0005(11)
C8 0.0342(14) 0.0242(12) 0.0368(14) -0.0118(11) -0.0106(11) -0.0020(10)
C9 0.0243(12) 0.0194(11) 0.0289(12) -0.0061(9) -0.0055(9) -0.0051(9)
C10 0.0253(12) 0.0191(11) 0.0295(12) -0.0071(9) -0.0046(9) -0.0009(9)
C11 0.0253(12) 0.0187(11) 0.0246(11) -0.0072(9) -0.0024(9) -0.0029(9)
C12 0.0256(12) 0.0204(11) 0.0266(12) -0.0091(9) -0.0020(9) -0.0048(9)
C13 0.0246(12) 0.0208(11) 0.0264(12) -0.0085(9) -0.0006(9) -0.0052(9)
C14 0.0412(15) 0.0217(13) 0.0412(15) -0.0044(11) 0.0067(12) -0.0062(11)
C15 0.0304(13) 0.0229(12) 0.0433(15) -0.0112(11) -0.0129(11) -0.0019(10)
C16 0.0313(13) 0.0280(13) 0.0260(12) -0.0076(10) -0.0023(10) -0.0026(10)
C17 0.0339(13) 0.0280(13) 0.0251(12) -0.0065(10) -0.0047(10) -0.0029(10)
C18 0.0315(13) 0.0230(12) 0.0276(12) -0.0056(10) -0.0087(10) -0.0024(10)
C19 0.0283(14) 0.0334(15) 0.0583(18) -0.0157(13) 0.0044(12) -0.0049(11)
C20 0.0357(16) 0.0317(15) 0.078(2) -0.0136(15) 0.0050(15) -0.0129(12)
C21 0.0401(16) 0.0284(14) 0.064(2) -0.0210(14) -0.0108(14) -0.0041(12)
C22 0.0488(17) 0.0324(14) 0.0326(14) -0.0147(12) -0.0037(12) -0.0012(12)
C23 0.0462(16) 0.0285(13) 0.0259(13) -0.0070(10) -0.0008(11) -0.0082(11)
C24 0.0201(11) 0.0196(11) 0.0321(13) -0.0063(10) -0.0018(9) -0.0025(9)
C25 0.0278(13) 0.0255(12) 0.0363(14) -0.0063(10) -0.0065(10) -0.0048(10)
C26 0.0314(14) 0.0248(13) 0.0509(17) -0.0148(12) -0.0063(12) -0.0034(10)
C27 0.0239(12) 0.0225(13) 0.0572(18) -0.0087(12) 0.0016(12) -0.0051(10)
C28 0.0297(13) 0.0255(13) 0.0402(15) 0.0015(11) 0.0048(11) -0.0018(10)
C29 0.0303(13) 0.0260(13) 0.0308(13) -0.0057(10) 0.0020(10) -0.0021(10)
C30 0.0516(19) 0.0257(15) 0.105(3) -0.0240(17) -0.0218(19) -0.0055(13)
C31 0.144(4) 0.0218(16) 0.084(3) -0.0003(17) 0.043(3) -0.007(2)
C32 0.0249(12) 0.0245(12) 0.0259(12) -0.0037(10) -0.0027(9) -0.0036(9)
C33 0.0240(12) 0.0202(11) 0.0245(12) -0.0034(9) -0.0032(9) -0.0027(9)
C34 0.0255(12) 0.0226(12) 0.0273(12) -0.0053(10) -0.0011(9) -0.0042(9)
C35 0.0244(12) 0.0254(12) 0.0318(13) -0.0039(10) -0.0044(10) -0.0049(10)
C36 0.0259(12) 0.0208(11) 0.0264(12) -0.0085(9) 0.0020(9) -0.0040(9)
C40 0.0274(12) 0.0205(11) 0.0270(12) -0.0083(9) 0.0030(9) -0.0056(9)
C41 0.0316(13) 0.0187(11) 0.0260(12) -0.0034(9) 0.0002(10) -0.0035(10)
C42 0.0299(12) 0.0183(11) 0.0235(12) -0.0034(9) 0.0003(9) -0.0038(9)
C43 0.0298(13) 0.0207(12) 0.0311(13) -0.0061(10) 0.0000(10) -0.0054(10)
C44 0.0310(13) 0.0212(12) 0.0300(13) -0.0051(10) -0.0029(10) -0.0034(10)
C45 0.0370(14) 0.0272(13) 0.0289(13) -0.0096(10) 0.0012(11) -0.0028(11)
C46 0.0358(14) 0.0258(13) 0.0414(15) -0.0088(11) -0.0040(11) -0.0091(11)
C47 0.0274(13) 0.0278(13) 0.0333(14) -0.0018(11) -0.0025(10) -0.0070(10)
C48 0.0336(15) 0.0396(17) 0.0438(16) -0.0022(13) -0.0039(12) -0.0088(12)
C49 0.0289(13) 0.0311(14) 0.0374(15) -0.0051(11) -0.0051(11) -0.0059(11)
C50 0.0545(19) 0.0501(19) 0.0485(18) -0.0114(15) 0.0035(15) -0.0130(15)
C51 0.0525(19) 0.0411(17) 0.062(2) -0.0205(16) -0.0023(16) -0.0070(14)
C52 0.0457(18) 0.0341(16) 0.076(2) -0.0007(16) -0.0207(16) -0.0113(14)
C53 0.0521(19) 0.0416(17) 0.0471(18) 0.0025(14) -0.0088(14) -0.0178(14)
C54 0.0540(19) 0.0443(17) 0.0422(17) -0.0054(14) -0.0018(14) -0.0185(14)
C55 0.0306(13) 0.0227(12) 0.0304(13) -0.0076(10) -0.0058(10) -0.0008(10)
C56 0.0377(16) 0.0327(15) 0.071(2) -0.0124(15) -0.0160(15) 0.0008(12)
C57 0.0440(17) 0.0344(16) 0.075(2) -0.0118(15) -0.0205(16) -0.0078(13)
C58 0.0368(14) 0.0311(14) 0.0384(15) -0.0140(12) -0.0127(11) 0.0016(11)
C59 0.0367(16) 0.0349(16) 0.070(2) -0.0185(15) -0.0088(15) -0.0004(12)
C60 0.0368(15) 0.0355(16) 0.068(2) -0.0177(15) -0.0021(14) -0.0071(12)
C61 0.058(2) 0.0307(16) 0.073(2) -0.0164(15) -0.0185(17) -0.0013(14)
C62 0.055(2) 0.0418(18) 0.093(3) -0.0326(19) -0.0335(19) 0.0148(15)
F1 0.1083(16) 0.0202(8) 0.0342(9) -0.0019(7) -0.0235(9) -0.0081(9)
F2 0.0340(9) 0.0816(14) 0.0513(11) -0.0200(10) -0.0164(8) 0.0202(9)
F3 0.0538(10) 0.0367(9) 0.0376(9) -0.0046(7) -0.0038(7) -0.0087(8)
F4 0.0583(11) 0.0407(9) 0.0509(10) -0.0173(8) -0.0347(8) 0.0062(8)
F5 0.0476(9) 0.0381(9) 0.0362(9) -0.0182(7) -0.0104(7) 0.0073(7)
F6 0.0492(10) 0.0355(9) 0.0545(10) -0.0126(8) -0.0205(8) -0.0149(7)
F7A 0.0281(19) 0.0275(17) 0.038(2) 0.0074(14) 0.0005(15) 0.0026(12)
F8A 0.049(2) 0.025(2) 0.044(2) -0.0199(15) 0.0182(15) -0.0114(16)
F9A 0.036(3) 0.044(2) 0.067(3) 0.0023(18) -0.014(2) -0.016(2)
F10A 0.044(3) 0.032(2) 0.058(4) -0.001(2) 0.025(2) 0.0024(16)
F11A 0.036(2) 0.0229(16) 0.082(4) -0.019(2) 0.016(2) -0.0121(14)
F12A 0.044(2) 0.046(3) 0.0308(17) 0.0036(17) 0.0060(14) 0.0049(19)
F7B 0.028(4) 0.081(9) 0.040(5) 0.018(5) -0.007(3) 0.007(5)
F8B 0.067(8) 0.023(4) 0.116(14) -0.031(6) 0.051(8) -0.014(5)
F9B 0.018(4) 0.027(3) 0.074(7) 0.002(4) -0.017(4) -0.010(3)
F10B 0.101(12) 0.022(4) 0.010(4) -0.010(3) 0.007(5) -0.004(7)
F11B 0.032(4) 0.035(5) 0.103(10) -0.044(6) 0.011(5) -0.015(4)
F12B 0.031(4) 0.042(6) 0.050(7) 0.027(5) 0.009(4) 0.006(4)
N1 0.0472(15) 0.0208(11) 0.0733(19) -0.0076(12) 0.0016(13) -0.0051(10)
N2 0.0508(15) 0.0320(13) 0.0737(19) -0.0167(13) -0.0257(14) 0.0012(11)
S1 0.0379(4) 0.0243(3) 0.0286(3) -0.0059(2) 0.0027(3) -0.0019(3)
S2 0.0283(3) 0.0188(3) 0.0314(3) -0.0074(2) -0.0093(2) -0.0008(2)
S3 0.0278(3) 0.0313(3) 0.0278(3) -0.0048(3) 0.0036(2) -0.0074(3)
S4 0.0286(3) 0.0228(3) 0.0382(4) -0.0059(3) -0.0056(3) -0.0029(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(3) . ?
C1 C14 1.499(3) . ?
C1 S1 1.712(2) . ?
C2 C3 1.429(3) . ?
C2 C5 1.459(3) . ?
C3 C4 1.362(3) . ?
C3 H3 0.9500 . ?
C4 C16 1.426(3) . ?
C4 S1 1.726(2) . ?
C5 C9 1.353(3) . ?
C5 C6 1.507(3) . ?
C6 F1 1.348(3) . ?
C6 F2 1.351(3) . ?
C6 C7 1.536(4) . ?
C7 F4 1.326(3) . ?
C7 F3 1.354(3) . ?
C7 C8 1.530(3) . ?
C8 F5 1.342(3) . ?
C8 F6 1.371(3) . ?
C8 C9 1.501(3) . ?
C9 C11 1.462(3) . ?
C10 C11 1.379(3) . ?
C10 C15 1.488(3) . ?
C10 S2 1.725(2) . ?
C11 C12 1.432(3) . ?
C12 C13 1.356(3) . ?
C12 H12 0.9500 . ?
C13 C24 1.465(3) . ?
C13 S2 1.732(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.191(3) . ?
C17 C18 1.439(3) . ?
C18 C19 1.390(4) . ?
C18 C23 1.399(4) . ?
C19 C20 1.388(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.380(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.364(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 C29 1.399(3) . ?
C25 C26 1.378(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.405(4) . ?
C26 H26 0.9500 . ?
C27 N1 1.385(3) . ?
C27 C28 1.399(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N1 1.443(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 N1 1.411(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.383(3) . ?
C32 C45 1.493(3) . ?
C32 S3 1.713(2) . ?
C33 C34 1.428(3) . ?
C33 C36 1.463(3) . ?
C34 C35 1.366(3) . ?
C34 H34 0.9500 . ?
C35 C47 1.423(3) . ?
C35 S3 1.731(3) . ?
C36 C40 1.351(3) . ?
C36 C37A 1.465(5) . ?
C36 C37B 1.597(9) . ?
C40 C42 1.468(3) . ?
C40 C39A 1.489(5) . ?
C40 C39B 1.558(8) . ?
C41 C42 1.370(3) . ?
C41 C46 1.501(3) . ?
C41 S4 1.723(2) . ?
C42 C43 1.434(3) . ?
C43 C44 1.358(3) . ?
C43 H43 0.9500 . ?
C44 C55 1.467(3) . ?
C44 S4 1.739(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.186(4) . ?
C48 C49 1.459(4) . ?
C49 C54 1.374(4) . ?
C49 C50 1.381(4) . ?
C50 C51 1.410(4) . ?
C50 H50 0.9500 . ?
C51 C52 1.355(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.367(5) . ?
C52 H52 0.9500 . ?
C53 C54 1.408(4) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.377(4) . ?
C55 C56 1.395(4) . ?
C56 C57 1.382(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.393(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.370(4) . ?
C58 N2 1.397(4) . ?
C59 C60 1.386(4) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 N2 1.415(4) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 N2 1.437(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C37A F8A 1.325(7) . ?
C37A F7A 1.363(6) . ?
C37A C38A 1.546(7) . ?
C38A F10A 1.322(7) . ?
C38A F9A 1.346(8) . ?
C38A C39A 1.541(7) . ?
C39A F12A 1.322(7) . ?
C39A F11A 1.362(6) . ?
C37B F7B 1.338(11) . ?
C37B F8B 1.358(11) . ?
C37B C38B 1.524(11) . ?
C38B F9B 1.335(12) . ?
C38B F10B 1.339(11) . ?
C38B C39B 1.527(11) . ?
C39B F11B 1.340(11) . ?
C39B F12B 1.368(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C14 129.8(2) . . ?
C2 C1 S1 111.05(17) . . ?
C14 C1 S1 119.09(19) . . ?
C1 C2 C3 112.1(2) . . ?
C1 C2 C5 124.5(2) . . ?
C3 C2 C5 123.2(2) . . ?
C4 C3 C2 113.3(2) . . ?
C4 C3 H3 123.3 . . ?
C2 C3 H3 123.3 . . ?
C3 C4 C16 127.4(2) . . ?
C3 C4 S1 110.84(18) . . ?
C16 C4 S1 121.67(19) . . ?
C9 C5 C2 130.9(2) . . ?
C9 C5 C6 110.4(2) . . ?
C2 C5 C6 118.4(2) . . ?
F1 C6 F2 106.1(2) . . ?
F1 C6 C5 113.2(2) . . ?
F2 C6 C5 111.6(2) . . ?
F1 C6 C7 110.1(2) . . ?
F2 C6 C7 110.4(2) . . ?
C5 C6 C7 105.45(19) . . ?
F4 C7 F3 106.9(2) . . ?
F4 C7 C8 114.8(2) . . ?
F3 C7 C8 108.7(2) . . ?
F4 C7 C6 113.4(2) . . ?
F3 C7 C6 109.3(2) . . ?
C8 C7 C6 103.5(2) . . ?
F5 C8 F6 106.23(19) . . ?
F5 C8 C9 114.7(2) . . ?
F6 C8 C9 110.3(2) . . ?
F5 C8 C7 112.3(2) . . ?
F6 C8 C7 108.4(2) . . ?
C9 C8 C7 104.91(19) . . ?
C5 C9 C11 130.3(2) . . ?
C5 C9 C8 110.2(2) . . ?
C11 C9 C8 119.4(2) . . ?
C11 C10 C15 129.9(2) . . ?
C11 C10 S2 109.81(17) . . ?
C15 C10 S2 120.24(18) . . ?
C10 C11 C12 112.8(2) . . ?
C10 C11 C9 124.8(2) . . ?
C12 C11 C9 122.4(2) . . ?
C13 C12 C11 113.9(2) . . ?
C13 C12 H12 123.0 . . ?
C11 C12 H12 123.0 . . ?
C12 C13 C24 129.0(2) . . ?
C12 C13 S2 109.88(17) . . ?
C24 C13 S2 121.15(17) . . ?
C1 C14 H14A 109.5 . . ?
C1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C15 H15A 109.5 . . ?
C10 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C10 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C4 175.5(3) . . ?
C16 C17 C18 178.4(3) . . ?
C19 C18 C23 118.9(2) . . ?
C19 C18 C17 120.7(2) . . ?
C23 C18 C17 120.4(2) . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.5(3) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C18 120.0(3) . . ?
C22 C23 H23 120.0 . . ?
C18 C23 H23 120.0 . . ?
C25 C24 C29 117.0(2) . . ?
C25 C24 C13 120.9(2) . . ?
C29 C24 C13 122.0(2) . . ?
C26 C25 C24 122.3(2) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C27 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
N1 C27 C28 121.1(3) . . ?
N1 C27 C26 121.4(3) . . ?
C28 C27 C26 117.5(2) . . ?
C29 C28 C27 121.1(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C24 121.5(2) . . ?
C28 C29 H29 119.2 . . ?
C24 C29 H29 119.2 . . ?
N1 C30 H30A 109.5 . . ?
N1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 109.5 . . ?
N1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C45 129.3(2) . . ?
C33 C32 S3 110.83(18) . . ?
C45 C32 S3 119.81(18) . . ?
C32 C33 C34 112.4(2) . . ?
C32 C33 C36 124.6(2) . . ?
C34 C33 C36 122.8(2) . . ?
C35 C34 C33 113.4(2) . . ?
C35 C34 H34 123.3 . . ?
C33 C34 H34 123.3 . . ?
C34 C35 C47 128.0(2) . . ?
C34 C35 S3 110.39(18) . . ?
C47 C35 S3 121.61(19) . . ?
C40 C36 C33 131.1(2) . . ?
C40 C36 C37A 110.3(2) . . ?
C33 C36 C37A 118.6(2) . . ?
C40 C36 C37B 111.0(3) . . ?
C33 C36 C37B 117.2(3) . . ?
C36 C40 C42 130.6(2) . . ?
C36 C40 C39A 112.1(3) . . ?
C42 C40 C39A 116.8(3) . . ?
C36 C40 C39B 108.6(3) . . ?
C42 C40 C39B 120.5(3) . . ?
C42 C41 C46 129.3(2) . . ?
C42 C41 S4 110.63(17) . . ?
C46 C41 S4 119.99(19) . . ?
C41 C42 C43 112.6(2) . . ?
C41 C42 C40 124.3(2) . . ?
C43 C42 C40 123.0(2) . . ?
C44 C43 C42 113.9(2) . . ?
C44 C43 H43 123.1 . . ?
C42 C43 H43 123.1 . . ?
C43 C44 C55 128.5(2) . . ?
C43 C44 S4 109.93(18) . . ?
C55 C44 S4 121.58(18) . . ?
C32 C45 H45A 109.5 . . ?
C32 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C32 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C41 C46 H46A 109.5 . . ?
C41 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C41 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C35 178.2(3) . . ?
C47 C48 C49 178.5(3) . . ?
C54 C49 C50 120.0(3) . . ?
C54 C49 C48 120.6(3) . . ?
C50 C49 C48 119.4(3) . . ?
C49 C50 C51 119.9(3) . . ?
C49 C50 H50 120.0 . . ?
C51 C50 H50 120.0 . . ?
C52 C51 C50 119.0(3) . . ?
C52 C51 H51 120.5 . . ?
C50 C51 H51 120.5 . . ?
C51 C52 C53 122.2(3) . . ?
C51 C52 H52 118.9 . . ?
C53 C52 H52 118.9 . . ?
C52 C53 C54 118.9(3) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C49 C54 C53 120.0(3) . . ?
C49 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C60 C55 C56 115.8(2) . . ?
C60 C55 C44 123.4(2) . . ?
C56 C55 C44 120.7(2) . . ?
C57 C56 C55 122.2(3) . . ?
C57 C56 H56 118.9 . . ?
C55 C56 H56 118.9 . . ?
C56 C57 C58 120.3(3) . . ?
C56 C57 H57 119.8 . . ?
C58 C57 H57 119.8 . . ?
C59 C58 C57 118.1(3) . . ?
C59 C58 N2 122.1(3) . . ?
C57 C58 N2 119.8(3) . . ?
C58 C59 C60 120.6(3) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C55 C60 C59 122.8(3) . . ?
C55 C60 H60 118.6 . . ?
C59 C60 H60 118.6 . . ?
N2 C61 H61A 109.5 . . ?
N2 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N2 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C62 H62A 109.5 . . ?
N2 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N2 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
F8A C37A F7A 106.0(3) . . ?
F8A C37A C36 114.8(4) . . ?
F7A C37A C36 112.0(4) . . ?
F8A C37A C38A 109.2(4) . . ?
F7A C37A C38A 109.5(5) . . ?
C36 C37A C38A 105.3(4) . . ?
F10A C38A F9A 108.0(6) . . ?
F10A C38A C39A 113.8(6) . . ?
F9A C38A C39A 110.0(5) . . ?
F10A C38A C37A 112.6(6) . . ?
F9A C38A C37A 108.9(5) . . ?
C39A C38A C37A 103.5(5) . . ?
F12A C39A F11A 106.8(4) . . ?
F12A C39A C40 115.1(5) . . ?
F11A C39A C40 110.7(4) . . ?
F12A C39A C38A 110.6(5) . . ?
F11A C39A C38A 109.5(5) . . ?
C40 C39A C38A 104.1(4) . . ?
F7B C37B F8B 105.3(8) . . ?
F7B C37B C38B 111.4(9) . . ?
F8B C37B C38B 111.5(8) . . ?
F7B C37B C36 114.8(7) . . ?
F8B C37B C36 108.7(7) . . ?
C38B C37B C36 105.2(6) . . ?
F9B C38B F10B 105.6(12) . . ?
F9B C38B C37B 110.9(9) . . ?
F10B C38B C37B 111.3(11) . . ?
F9B C38B C39B 112.5(8) . . ?
F10B C38B C39B 111.4(11) . . ?
C37B C38B C39B 105.2(8) . . ?
F11B C39B F12B 106.6(8) . . ?
F11B C39B C38B 109.6(8) . . ?
F12B C39B C38B 111.7(8) . . ?
F11B C39B C40 113.9(7) . . ?
F12B C39B C40 107.3(7) . . ?
C38B C39B C40 107.8(6) . . ?
C27 N1 C31 120.9(3) . . ?
C27 N1 C30 119.8(3) . . ?
C31 N1 C30 117.9(3) . . ?
C58 N2 C61 120.4(3) . . ?
C58 N2 C62 118.8(3) . . ?
C61 N2 C62 119.7(3) . . ?
C1 S1 C4 92.73(12) . . ?
C10 S2 C13 93.49(11) . . ?
C32 S3 C35 92.99(12) . . ?
C41 S4 C44 92.97(12) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.908
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.077