# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2004


data_global

_journal_coden_Cambridge         182

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Donor-rich and acceptor-rich pyridine-phosphadiazonium adducts:
Diversifying the Lewis acceptor chemistry of phosphorus(III)
;
_publ_contact_author_name        'Neil Burford'
_publ_contact_author_address     
;
Department of Chemistry
Dalhousie University
Halifax, Nova Scotia
Canada
B3H 4J3
;
_publ_contact_author_email       neil.burford@dal.ca
_publ_contact_author_phone       902-494-3190
_publ_contact_author_fax         902-494-1310
loop_
_publ_author_name
_publ_author_address
'Neil Burford'
;Department of Chemistry
Dalhousie University
Halifax, Nova Scotia
Canada
B3H 4J3
;
'Heather A. Spinney'
;Department of Chemistry
Dalhousie University
Halifax, Nova Scotia
Canada
B3H 4J3
;
'Michael J. Ferguson'
;X-Ray Crystallography Laboratory
Department of Chemistry
University of Alberta
Edmonton, Alberta
Canada
T6G 2G2
;
'Robert McDonald'
;X-Ray Crystallography Laboratory
Department of Chemistry
University of Alberta
Edmonton, Alberta
Canada
T6G 2G2
;

#==============================================================================

data_[Mes*NP(DMAP)2][OTf]
_database_code_depnum_ccdc_archive 'CCDC 247395'

#==============================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            '[Mes*NP(DMAP)2][OTf]'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H49 F3 N5 O3 P S'
_chemical_formula_weight         683.80

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'
P P 0.1023 0.0942 '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                   9.6256(8)
_cell_length_b                   10.3665(8)
_cell_length_c                   19.7482(16)
_cell_angle_alpha                92.2375(16)
_cell_angle_beta                 98.4811(15)
_cell_angle_gamma                113.4698(15)
_cell_volume                     1777.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    2905
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      25.78

_exptl_crystal_description       plate
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.9103
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      193(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  
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11079
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0639
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         24.99
_reflns_number_total             6223
_reflns_number_gt                4268
_reflns_threshold_expression     >2sigma(I)

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

_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.
;

_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^)+(0.0728P)^2^+0.8173P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6223
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0918
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.015
_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
P P 0.29704(9) 0.29191(8) 0.24733(4) 0.0287(2) Uani 1 1 d . . .
N1 N 0.1841(3) 0.3577(2) 0.26387(12) 0.0288(6) Uani 1 1 d . . .
N2 N 0.4920(3) 0.4426(2) 0.27137(12) 0.0282(6) Uani 1 1 d . . .
N4 N 0.9401(3) 0.7483(3) 0.31800(15) 0.0438(7) Uani 1 1 d . . .
N3 N 0.3117(3) 0.3197(2) 0.15508(12) 0.0283(6) Uani 1 1 d . . .
N5 N 0.3323(3) 0.3435(3) -0.05268(13) 0.0384(7) Uani 1 1 d . . .
C1 C 0.0573(3) 0.2922(3) 0.29778(15) 0.0271(7) Uani 1 1 d . . .
C2 C -0.0943(3) 0.2195(3) 0.25928(15) 0.0275(7) Uani 1 1 d . . .
C3 C -0.2146(3) 0.1490(3) 0.29392(15) 0.0287(7) Uani 1 1 d . . .
H3 H -0.3145 0.0978 0.2675 0.034 Uiso 1 1 calc R . .
C4 C -0.1963(3) 0.1493(3) 0.36451(15) 0.0295(7) Uani 1 1 d . . .
C5 C -0.0502(3) 0.2302(3) 0.40119(15) 0.0312(7) Uani 1 1 d . . .
H5 H -0.0359 0.2360 0.4500 0.037 Uiso 1 1 calc R . .
C6 C 0.0774(3) 0.3036(3) 0.37108(15) 0.0286(7) Uani 1 1 d . . .
C7 C -0.1321(4) 0.2163(4) 0.18007(15) 0.0376(8) Uani 1 1 d . . .
C8 C -0.0736(4) 0.3683(4) 0.16068(17) 0.0470(9) Uani 1 1 d . . .
H8A H 0.0377 0.4163 0.1770 0.056 Uiso 1 1 calc R . .
H8B H -0.1255 0.4191 0.1821 0.056 Uiso 1 1 calc R . .
H8C H -0.0958 0.3666 0.1105 0.056 Uiso 1 1 calc R . .
C9 C -0.0657(4) 0.1272(4) 0.14350(17) 0.0438(9) Uani 1 1 d . . .
H9A H 0.0461 0.1661 0.1587 0.053 Uiso 1 1 calc R . .
H9B H -0.0891 0.1288 0.0936 0.053 Uiso 1 1 calc R . .
H9C H -0.1117 0.0295 0.1547 0.053 Uiso 1 1 calc R . .
C10 C -0.3067(4) 0.1486(5) 0.15274(18) 0.0555(10) Uani 1 1 d . . .
H10A H -0.3257 0.1486 0.1026 0.067 Uiso 1 1 calc R . .
H10B H -0.3554 0.2030 0.1738 0.067 Uiso 1 1 calc R . .
H10C H -0.3502 0.0511 0.1644 0.067 Uiso 1 1 calc R . .
C11 C -0.3253(3) 0.0676(3) 0.40350(17) 0.0368(8) Uani 1 1 d . . .
C12 C -0.4795(4) -0.0123(4) 0.35582(19) 0.0519(10) Uani 1 1 d . . .
H12A H -0.5578 -0.0629 0.3831 0.062 Uiso 1 1 calc R . .
H12B H -0.4701 -0.0803 0.3229 0.062 Uiso 1 1 calc R . .
H12C H -0.5099 0.0548 0.3308 0.062 Uiso 1 1 calc R . .
C13 C -0.2825(4) -0.0399(4) 0.44252(19) 0.0510(10) Uani 1 1 d . . .
H13A H -0.1837 0.0095 0.4737 0.061 Uiso 1 1 calc R . .
H13B H -0.2741 -0.1085 0.4096 0.061 Uiso 1 1 calc R . .
H13C H -0.3623 -0.0895 0.4693 0.061 Uiso 1 1 calc R . .
C14 C -0.3439(4) 0.1714(4) 0.45451(19) 0.0506(9) Uani 1 1 d . . .
H14A H -0.2456 0.2239 0.4856 0.061 Uiso 1 1 calc R . .
H14B H -0.4225 0.1193 0.4813 0.061 Uiso 1 1 calc R . .
H14C H -0.3754 0.2377 0.4293 0.061 Uiso 1 1 calc R . .
C15 C 0.2326(3) 0.3862(3) 0.41998(15) 0.0330(7) Uani 1 1 d . . .
C16 C 0.3148(4) 0.5371(3) 0.40082(17) 0.0387(8) Uani 1 1 d . . .
H16A H 0.3313 0.5328 0.3531 0.046 Uiso 1 1 calc R . .
H16B H 0.4143 0.5850 0.4317 0.046 Uiso 1 1 calc R . .
H16C H 0.2511 0.5898 0.4054 0.046 Uiso 1 1 calc R . .
C17 C 0.3349(4) 0.3041(4) 0.41991(17) 0.0411(8) Uani 1 1 d . . .
H17A H 0.2796 0.2084 0.4321 0.049 Uiso 1 1 calc R . .
H17B H 0.4298 0.3531 0.4537 0.049 Uiso 1 1 calc R . .
H17C H 0.3605 0.2985 0.3740 0.049 Uiso 1 1 calc R . .
C18 C 0.2132(4) 0.4033(4) 0.49514(16) 0.0464(9) Uani 1 1 d . . .
H18A H 0.1616 0.3098 0.5104 0.056 Uiso 1 1 calc R . .
H18B H 0.1511 0.4578 0.4987 0.056 Uiso 1 1 calc R . .
H18C H 0.3147 0.4533 0.5243 0.056 Uiso 1 1 calc R . .
C19 C 0.5225(3) 0.5808(3) 0.26669(15) 0.0304(7) Uani 1 1 d . . .
H19 H 0.4392 0.6067 0.2527 0.036 Uiso 1 1 calc R . .
C20 C 0.6678(3) 0.6840(3) 0.28122(15) 0.0328(7) Uani 1 1 d . . .
H20 H 0.6840 0.7796 0.2765 0.039 Uiso 1 1 calc R . .
C21 C 0.7960(3) 0.6506(3) 0.30336(15) 0.0336(7) Uani 1 1 d . . .
C22 C 0.7599(4) 0.5054(3) 0.30832(16) 0.0360(8) Uani 1 1 d . . .
H22 H 0.8399 0.4756 0.3231 0.043 Uiso 1 1 calc R . .
C23 C 0.6129(3) 0.4091(3) 0.29226(15) 0.0331(7) Uani 1 1 d . . .
H23 H 0.5929 0.3124 0.2958 0.040 Uiso 1 1 calc R . .
C24 C 0.9815(4) 0.8960(4) 0.3056(2) 0.0598(11) Uani 1 1 d . . .
H24A H 0.9257 0.9003 0.2606 0.072 Uiso 1 1 calc R . .
H24B H 1.0925 0.9427 0.3061 0.072 Uiso 1 1 calc R . .
H24C H 0.9541 0.9442 0.3417 0.072 Uiso 1 1 calc R . .
C25 C 1.0663(4) 0.7082(4) 0.3419(2) 0.0630(11) Uani 1 1 d . . .
H25A H 1.0453 0.6562 0.3822 0.076 Uiso 1 1 calc R . .
H25B H 1.1623 0.7934 0.3544 0.076 Uiso 1 1 calc R . .
H25C H 1.0764 0.6480 0.3051 0.076 Uiso 1 1 calc R . .
C26 C 0.3440(3) 0.2257(3) 0.11855(15) 0.0306(7) Uani 1 1 d . . .
H26 H 0.3617 0.1532 0.1413 0.037 Uiso 1 1 calc R . .
C27 C 0.3524(3) 0.2305(3) 0.05071(16) 0.0333(7) Uani 1 1 d . . .
H27 H 0.3785 0.1636 0.0275 0.040 Uiso 1 1 calc R . .
C28 C 0.3224(3) 0.3341(3) 0.01417(15) 0.0304(7) Uani 1 1 d . . .
C29 C 0.2843(3) 0.4284(3) 0.05319(16) 0.0335(7) Uani 1 1 d . . .
H29 H 0.2606 0.4992 0.0314 0.040 Uiso 1 1 calc R . .
C30 C 0.2809(3) 0.4193(3) 0.12133(16) 0.0333(7) Uani 1 1 d . . .
H30 H 0.2562 0.4851 0.1463 0.040 Uiso 1 1 calc R . .
C31 C 0.2852(4) 0.4400(4) -0.09206(17) 0.0480(9) Uani 1 1 d . . .
H31A H 0.3216 0.5314 -0.0642 0.058 Uiso 1 1 calc R . .
H31B H 0.1727 0.4000 -0.1043 0.058 Uiso 1 1 calc R . .
H31C H 0.3298 0.4535 -0.1341 0.058 Uiso 1 1 calc R . .
C32 C 0.3750(5) 0.2472(4) -0.09159(19) 0.0596(11) Uani 1 1 d . . .
H32A H 0.4649 0.2392 -0.0649 0.071 Uiso 1 1 calc R . .
H32B H 0.4000 0.2837 -0.1353 0.071 Uiso 1 1 calc R . .
H32C H 0.2888 0.1538 -0.1008 0.071 Uiso 1 1 calc R . .
S S 0.23326(11) 0.80572(9) 0.16698(5) 0.0464(3) Uani 1 1 d . . .
F1 F 0.1148(4) 0.6722(3) 0.04426(14) 0.1070(11) Uani 1 1 d . . .
F2 F 0.0964(3) 0.8676(3) 0.05667(14) 0.0959(9) Uani 1 1 d . . .
F3 F 0.3120(4) 0.8705(4) 0.04876(15) 0.1173(12) Uani 1 1 d . . .
O1 O 0.3099(4) 0.9505(3) 0.19111(15) 0.0752(9) Uani 1 1 d . . .
O2 O 0.3236(4) 0.7269(3) 0.17518(15) 0.0777(9) Uani 1 1 d . . .
O3 O 0.0830(4) 0.7372(4) 0.18453(17) 0.0957(11) Uani 1 1 d . . .
C33 C 0.1865(5) 0.8027(5) 0.0755(2) 0.0630(11) Uani 1 1 d . . .

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
P 0.0307(4) 0.0298(4) 0.0293(4) 0.0094(3) 0.0098(3) 0.0139(3)
N1 0.0275(13) 0.0319(14) 0.0319(14) 0.0114(11) 0.0117(11) 0.0143(11)
N2 0.0272(13) 0.0323(14) 0.0296(14) 0.0083(11) 0.0088(11) 0.0152(11)
N4 0.0278(15) 0.0454(17) 0.0543(18) 0.0060(14) 0.0066(13) 0.0111(14)
N3 0.0290(13) 0.0274(13) 0.0316(14) 0.0075(11) 0.0106(11) 0.0125(11)
N5 0.0452(16) 0.0382(15) 0.0308(15) 0.0074(12) 0.0100(12) 0.0146(13)
C1 0.0292(16) 0.0268(15) 0.0297(16) 0.0092(13) 0.0078(13) 0.0146(13)
C2 0.0305(17) 0.0309(16) 0.0271(16) 0.0058(13) 0.0061(13) 0.0180(14)
C3 0.0243(16) 0.0302(16) 0.0341(17) 0.0036(13) 0.0044(13) 0.0141(13)
C4 0.0294(17) 0.0300(16) 0.0340(17) 0.0083(13) 0.0100(13) 0.0153(14)
C5 0.0319(17) 0.0413(18) 0.0244(15) 0.0069(13) 0.0080(13) 0.0177(15)
C6 0.0263(16) 0.0309(16) 0.0310(16) 0.0069(13) 0.0071(13) 0.0132(13)
C7 0.0337(18) 0.053(2) 0.0257(16) 0.0057(15) 0.0040(14) 0.0176(16)
C8 0.055(2) 0.064(2) 0.0323(18) 0.0197(17) 0.0087(16) 0.033(2)
C9 0.0380(19) 0.049(2) 0.0347(19) -0.0038(16) 0.0063(15) 0.0086(16)
C10 0.040(2) 0.093(3) 0.0321(19) 0.0067(19) -0.0002(16) 0.027(2)
C11 0.0291(17) 0.0430(19) 0.0413(19) 0.0135(15) 0.0130(14) 0.0148(15)
C12 0.0313(19) 0.061(2) 0.054(2) 0.0164(19) 0.0143(17) 0.0064(17)
C13 0.049(2) 0.055(2) 0.059(2) 0.0258(19) 0.0259(19) 0.0241(19)
C14 0.044(2) 0.062(2) 0.054(2) 0.0117(19) 0.0272(18) 0.0230(19)
C15 0.0274(17) 0.0430(19) 0.0285(16) 0.0046(14) 0.0042(13) 0.0144(15)
C16 0.0319(18) 0.0395(19) 0.0402(19) 0.0005(15) 0.0033(15) 0.0113(15)
C17 0.0368(19) 0.053(2) 0.0354(19) 0.0109(16) 0.0027(15) 0.0214(17)
C18 0.037(2) 0.061(2) 0.0326(19) 0.0006(17) 0.0017(15) 0.0133(18)
C19 0.0285(17) 0.0372(18) 0.0317(16) 0.0081(14) 0.0080(13) 0.0187(14)
C20 0.0332(18) 0.0325(17) 0.0356(18) 0.0084(14) 0.0106(14) 0.0144(15)
C21 0.0314(18) 0.0438(19) 0.0294(17) 0.0062(14) 0.0102(14) 0.0173(15)
C22 0.0312(18) 0.046(2) 0.0376(18) 0.0121(15) 0.0059(14) 0.0227(16)
C23 0.0353(18) 0.0370(18) 0.0342(17) 0.0097(14) 0.0076(14) 0.0212(15)
C24 0.039(2) 0.048(2) 0.086(3) 0.004(2) 0.015(2) 0.0102(18)
C25 0.031(2) 0.075(3) 0.077(3) 0.019(2) 0.0006(19) 0.019(2)
C26 0.0311(17) 0.0265(16) 0.0353(17) 0.0071(13) 0.0079(14) 0.0119(13)
C27 0.0393(18) 0.0271(16) 0.0356(18) 0.0021(13) 0.0121(14) 0.0140(14)
C28 0.0255(16) 0.0311(16) 0.0303(17) 0.0048(13) 0.0060(13) 0.0067(13)
C29 0.0383(18) 0.0318(17) 0.0365(18) 0.0125(14) 0.0100(14) 0.0188(15)
C30 0.0373(18) 0.0312(17) 0.0381(18) 0.0066(14) 0.0123(14) 0.0187(15)
C31 0.051(2) 0.058(2) 0.0351(19) 0.0160(17) 0.0071(16) 0.0222(19)
C32 0.090(3) 0.045(2) 0.047(2) 0.0072(18) 0.029(2) 0.026(2)
S 0.0635(6) 0.0342(5) 0.0460(5) 0.0071(4) 0.0086(4) 0.0248(5)
F1 0.165(3) 0.084(2) 0.0669(18) -0.0268(15) -0.0215(18) 0.064(2)
F2 0.118(2) 0.098(2) 0.0806(19) 0.0122(15) -0.0226(16) 0.0668(19)
F3 0.120(3) 0.172(3) 0.074(2) 0.049(2) 0.0447(19) 0.061(2)
O1 0.109(2) 0.0344(15) 0.0686(19) 0.0032(13) -0.0186(17) 0.0272(15)
O2 0.118(3) 0.077(2) 0.0672(19) 0.0070(16) 0.0016(17) 0.075(2)
O3 0.075(2) 0.113(3) 0.084(2) 0.018(2) 0.0353(19) 0.014(2)
C33 0.082(3) 0.065(3) 0.050(2) 0.007(2) 0.013(2) 0.038(3)

_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
P N1 1.559(2) . ?
P N3 1.873(2) . ?
P N2 1.879(2) . ?
N1 C1 1.420(3) . ?
N2 C19 1.353(4) . ?
N2 C23 1.355(4) . ?
N4 C21 1.331(4) . ?
N4 C25 1.456(4) . ?
N4 C24 1.461(4) . ?
N3 C26 1.348(4) . ?
N3 C30 1.356(4) . ?
N5 C28 1.342(4) . ?
N5 C32 1.455(4) . ?
N5 C31 1.459(4) . ?
C1 C2 1.424(4) . ?
C1 C6 1.426(4) . ?
C2 C3 1.393(4) . ?
C2 C7 1.549(4) . ?
C3 C4 1.379(4) . ?
C4 C5 1.385(4) . ?
C4 C11 1.532(4) . ?
C5 C6 1.395(4) . ?
C6 C15 1.545(4) . ?
C7 C9 1.528(5) . ?
C7 C8 1.533(5) . ?
C7 C10 1.541(4) . ?
C11 C12 1.524(5) . ?
C11 C14 1.525(5) . ?
C11 C13 1.531(4) . ?
C15 C18 1.535(4) . ?
C15 C17 1.536(4) . ?
C15 C16 1.538(4) . ?
C19 C20 1.360(4) . ?
C20 C21 1.423(4) . ?
C21 C22 1.415(4) . ?
C22 C23 1.349(4) . ?
C26 C27 1.356(4) . ?
C27 C28 1.416(4) . ?
C28 C29 1.413(4) . ?
C29 C30 1.357(4) . ?
S O1 1.408(3) . ?
S O2 1.409(3) . ?
S O3 1.437(3) . ?
S C33 1.793(4) . ?
F1 C33 1.324(5) . ?
F2 C33 1.316(5) . ?
F3 C33 1.331(5) . ?

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
N1 P N3 104.27(12) . . ?
N1 P N2 103.81(12) . . ?
N3 P N2 87.61(10) . . ?
C1 N1 P 125.20(19) . . ?
C19 N2 C23 117.4(3) . . ?
C19 N2 P 125.5(2) . . ?
C23 N2 P 117.0(2) . . ?
C21 N4 C25 120.3(3) . . ?
C21 N4 C24 122.7(3) . . ?
C25 N4 C24 116.8(3) . . ?
C26 N3 C30 118.0(3) . . ?
C26 N3 P 116.71(19) . . ?
C30 N3 P 125.1(2) . . ?
C28 N5 C32 121.5(3) . . ?
C28 N5 C31 122.0(3) . . ?
C32 N5 C31 116.2(3) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 C6 120.9(3) . . ?
C2 C1 C6 118.4(2) . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 C7 118.2(3) . . ?
C1 C2 C7 122.7(2) . . ?
C4 C3 C2 123.5(3) . . ?
C3 C4 C5 116.3(3) . . ?
C3 C4 C11 124.4(3) . . ?
C5 C4 C11 119.3(3) . . ?
C4 C5 C6 124.3(3) . . ?
C5 C6 C1 118.0(3) . . ?
C5 C6 C15 117.3(3) . . ?
C1 C6 C15 124.6(2) . . ?
C9 C7 C8 112.2(3) . . ?
C9 C7 C10 105.9(3) . . ?
C8 C7 C10 106.2(3) . . ?
C9 C7 C2 111.2(3) . . ?
C8 C7 C2 109.2(3) . . ?
C10 C7 C2 112.0(3) . . ?
C12 C11 C14 108.3(3) . . ?
C12 C11 C13 108.1(3) . . ?
C14 C11 C13 109.6(3) . . ?
C12 C11 C4 112.7(3) . . ?
C14 C11 C4 109.1(3) . . ?
C13 C11 C4 109.1(3) . . ?
C18 C15 C17 105.6(3) . . ?
C18 C15 C16 105.8(3) . . ?
C17 C15 C16 111.2(3) . . ?
C18 C15 C6 112.5(2) . . ?
C17 C15 C6 109.8(3) . . ?
C16 C15 C6 111.7(2) . . ?
N2 C19 C20 122.5(3) . . ?
C19 C20 C21 120.8(3) . . ?
N4 C21 C22 122.0(3) . . ?
N4 C21 C20 122.8(3) . . ?
C22 C21 C20 115.2(3) . . ?
C23 C22 C21 120.5(3) . . ?
C22 C23 N2 123.6(3) . . ?
N3 C26 C27 122.8(3) . . ?
C26 C27 C28 120.6(3) . . ?
N5 C28 C29 122.3(3) . . ?
N5 C28 C27 122.2(3) . . ?
C29 C28 C27 115.4(3) . . ?
C30 C29 C28 120.9(3) . . ?
N3 C30 C29 122.3(3) . . ?
O1 S O2 115.69(19) . . ?
O1 S O3 114.5(2) . . ?
O2 S O3 114.5(2) . . ?
O1 S C33 104.38(19) . . ?
O2 S C33 103.95(19) . . ?
O3 S C33 101.4(2) . . ?
F2 C33 F1 106.2(4) . . ?
F2 C33 F3 104.5(4) . . ?
F1 C33 F3 108.9(4) . . ?
F2 C33 S 113.5(3) . . ?
F1 C33 S 112.1(3) . . ?
F3 C33 S 111.2(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
N3 P N1 C1 132.8(2) . . . . ?
N2 P N1 C1 -136.2(2) . . . . ?
N1 P N2 C19 -31.9(3) . . . . ?
N3 P N2 C19 72.2(2) . . . . ?
N1 P N2 C23 151.2(2) . . . . ?
N3 P N2 C23 -104.7(2) . . . . ?
N1 P N3 C26 -152.2(2) . . . . ?
N2 P N3 C26 104.2(2) . . . . ?
N1 P N3 C30 22.5(3) . . . . ?
N2 P N3 C30 -81.2(2) . . . . ?
P N1 C1 C2 -98.1(3) . . . . ?
P N1 C1 C6 85.1(3) . . . . ?
N1 C1 C2 C3 176.0(3) . . . . ?
C6 C1 C2 C3 -7.1(4) . . . . ?
N1 C1 C2 C7 -4.4(4) . . . . ?
C6 C1 C2 C7 172.4(3) . . . . ?
C1 C2 C3 C4 2.4(4) . . . . ?
C7 C2 C3 C4 -177.2(3) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C2 C3 C4 C11 -177.4(3) . . . . ?
C3 C4 C5 C6 -3.1(4) . . . . ?
C11 C4 C5 C6 177.0(3) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C15 -178.8(3) . . . . ?
N1 C1 C6 C5 -176.4(3) . . . . ?
C2 C1 C6 C5 6.7(4) . . . . ?
N1 C1 C6 C15 0.5(4) . . . . ?
C2 C1 C6 C15 -176.3(3) . . . . ?
C3 C2 C7 C9 -110.6(3) . . . . ?
C1 C2 C7 C9 69.8(4) . . . . ?
C3 C2 C7 C8 124.9(3) . . . . ?
C1 C2 C7 C8 -54.6(4) . . . . ?
C3 C2 C7 C10 7.5(4) . . . . ?
C1 C2 C7 C10 -172.0(3) . . . . ?
C3 C4 C11 C12 -1.6(4) . . . . ?
C5 C4 C11 C12 178.3(3) . . . . ?
C3 C4 C11 C14 -121.9(3) . . . . ?
C5 C4 C11 C14 58.0(4) . . . . ?
C3 C4 C11 C13 118.5(3) . . . . ?
C5 C4 C11 C13 -61.6(4) . . . . ?
C5 C6 C15 C18 -14.0(4) . . . . ?
C1 C6 C15 C18 169.0(3) . . . . ?
C5 C6 C15 C17 103.3(3) . . . . ?
C1 C6 C15 C17 -73.7(4) . . . . ?
C5 C6 C15 C16 -132.8(3) . . . . ?
C1 C6 C15 C16 50.2(4) . . . . ?
C23 N2 C19 C20 0.8(4) . . . . ?
P N2 C19 C20 -176.1(2) . . . . ?
N2 C19 C20 C21 -1.0(5) . . . . ?
C25 N4 C21 C22 -1.8(5) . . . . ?
C24 N4 C21 C22 172.7(3) . . . . ?
C25 N4 C21 C20 178.6(3) . . . . ?
C24 N4 C21 C20 -6.8(5) . . . . ?
C19 C20 C21 N4 179.9(3) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
N4 C21 C22 C23 -179.2(3) . . . . ?
C20 C21 C22 C23 0.4(4) . . . . ?
C21 C22 C23 N2 -0.6(5) . . . . ?
C19 N2 C23 C22 0.0(4) . . . . ?
P N2 C23 C22 177.1(2) . . . . ?
C30 N3 C26 C27 2.5(4) . . . . ?
P N3 C26 C27 177.5(2) . . . . ?
N3 C26 C27 C28 -1.9(5) . . . . ?
C32 N5 C28 C29 178.7(3) . . . . ?
C31 N5 C28 C29 -8.0(5) . . . . ?
C32 N5 C28 C27 -0.2(5) . . . . ?
C31 N5 C28 C27 173.2(3) . . . . ?
C26 C27 C28 N5 178.8(3) . . . . ?
C26 C27 C28 C29 -0.1(4) . . . . ?
N5 C28 C29 C30 -177.5(3) . . . . ?
C27 C28 C29 C30 1.4(4) . . . . ?
C26 N3 C30 C29 -1.1(4) . . . . ?
P N3 C30 C29 -175.7(2) . . . . ?
C28 C29 C30 N3 -0.8(5) . . . . ?
O1 S C33 F2 -60.6(4) . . . . ?
O2 S C33 F2 177.7(3) . . . . ?
O3 S C33 F2 58.6(4) . . . . ?
O1 S C33 F1 179.0(3) . . . . ?
O2 S C33 F1 57.4(4) . . . . ?
O3 S C33 F1 -61.8(4) . . . . ?
O1 S C33 F3 56.8(4) . . . . ?
O2 S C33 F3 -64.8(4) . . . . ?
O3 S C33 F3 176.1(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.056

#=========================================================================

data_[(Mes*NP)2(4,4'-BIPY)][OTf]2
_database_code_depnum_ccdc_archive 'CCDC 247396'

#=========================================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H66 N4 P2, 2(C F3 O3 S), 1.5(C H2 Cl2)'
_chemical_formula_sum            'C49.50 H69 Cl3 F6 N4 O6 P2 S2'
_chemical_formula_weight         1162.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.1616(4)
_cell_length_b                   16.9451(6)
_cell_length_c                   18.9324(7)
_cell_angle_alpha                110.8114(7)
_cell_angle_beta                 91.4223(7)
_cell_angle_gamma                90.1012(7)
_cell_volume                     3046.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    6137
_cell_measurement_theta_min      2.339
_cell_measurement_theta_max      26.369

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.38
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1218
_exptl_absorpt_coefficient_mu    0.336
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.8343
_exptl_absorpt_correction_T_max  0.8830
_exptl_absorpt_process_details   'Bruker SHELXTL (Bruker, 1997)'

_exptl_special_details           
;
?
;

_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  
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14079
_diffrn_reflns_av_R_equivalents  0.0123
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             10613
_reflns_number_gt                9229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'

_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.

After location and refinement of atoms for one molecule of solvent
dichloromethane, attempts to refine peaks of residual electron density as
chlorine or carbon atoms of a second (half-occupancy) dichloromethane
molecule were unsuccessful.  The data were corrected for disordered
electron density through use of the SQUEEZE procedure (Sluis, P. van der;
Spek, A. L. Acta Crystallogr. 1990, A46, 194-201) as implemented in PLATON
(Spek, A. L. Acta Crystallogr. 1990, A46, C34.  PLATON - a multipurpose
crystallographic tool.  Utrecht University, Utrecht, The Netherlands). A
total solvent-accessible void volume of 362.0 A^3^ with a total electron
count of 57 (consistent with one molecule of solvent dichloromethane) was
found in the unit cell.
;

_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^)+(0.0779P)^2^+2.2060P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10613
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0489
_refine_ls_wR_factor_ref         0.1406
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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
P1 P -0.13316(5) 0.55783(3) 0.19687(3) 0.02700(14) Uani 1 1 d . . .
P2 P 0.40629(5) -0.01705(3) -0.11806(3) 0.02424(13) Uani 1 1 d . . .
N3 N -0.03477(17) 0.45123(11) 0.15292(10) 0.0277(4) Uani 1 1 d . . .
N4 N 0.30827(17) 0.08348(11) -0.04869(10) 0.0280(4) Uani 1 1 d . . .
N1 N -0.04697(17) 0.61675(11) 0.25750(10) 0.0277(4) Uani 1 1 d . . .
N2 N 0.32993(17) -0.04558(11) -0.19106(10) 0.0256(4) Uani 1 1 d . . .
C37 C -0.0928(2) 0.38955(14) 0.09466(12) 0.0293(5) Uani 1 1 d . . .
H37 H -0.1799 0.3972 0.0791 0.035 Uiso 1 1 calc R . .
C38 C -0.0294(2) 0.31584(14) 0.05723(12) 0.0291(5) Uani 1 1 d . . .
H38 H -0.0722 0.2733 0.0159 0.035 Uiso 1 1 calc R . .
C39 C 0.0987(2) 0.30321(13) 0.07991(12) 0.0254(4) Uani 1 1 d . . .
C40 C 0.1556(2) 0.36772(14) 0.14158(12) 0.0293(5) Uani 1 1 d . . .
H40 H 0.2417 0.3614 0.1594 0.035 Uiso 1 1 calc R . .
C41 C 0.0870(2) 0.44026(14) 0.17647(13) 0.0302(5) Uani 1 1 d . . .
H41 H 0.1268 0.4838 0.2183 0.036 Uiso 1 1 calc R . .
C42 C 0.3673(2) 0.14262(15) 0.01013(13) 0.0350(5) Uani 1 1 d . . .
H42 H 0.4567 0.1353 0.0222 0.042 Uiso 1 1 calc R . .
C43 C 0.3027(2) 0.21400(15) 0.05392(13) 0.0355(5) Uani 1 1 d . . .
H43 H 0.3476 0.2555 0.0951 0.043 Uiso 1 1 calc R . .
C44 C 0.1710(2) 0.22497(13) 0.03735(12) 0.0256(4) Uani 1 1 d . . .
C45 C 0.1105(2) 0.16082(16) -0.02243(14) 0.0392(6) Uani 1 1 d . . .
H45 H 0.0199 0.1645 -0.0342 0.047 Uiso 1 1 calc R . .
C46 C 0.1814(2) 0.09210(16) -0.06453(14) 0.0394(6) Uani 1 1 d . . .
H46 H 0.1392 0.0495 -0.1061 0.047 Uiso 1 1 calc R . .
C1 C 0.0553(2) 0.65471(12) 0.30993(12) 0.0255(4) Uani 1 1 d . . .
C2 C 0.0550(2) 0.64750(13) 0.38214(12) 0.0278(4) Uani 1 1 d . . .
C3 C 0.1583(2) 0.68730(14) 0.43231(12) 0.0310(5) Uani 1 1 d . . .
H3 H 0.1610 0.6825 0.4808 0.037 Uiso 1 1 calc R . .
C4 C 0.2569(2) 0.73321(14) 0.41511(13) 0.0321(5) Uani 1 1 d . . .
C5 C 0.2517(2) 0.73941(14) 0.34383(12) 0.0309(5) Uani 1 1 d . . .
H5 H 0.3194 0.7704 0.3312 0.037 Uiso 1 1 calc R . .
C6 C 0.1525(2) 0.70265(13) 0.28991(12) 0.0272(4) Uani 1 1 d . . .
C7 C -0.0542(2) 0.60149(15) 0.40853(13) 0.0333(5) Uani 1 1 d . . .
C8 C -0.1889(2) 0.64128(17) 0.40428(15) 0.0409(6) Uani 1 1 d . . .
H8A H -0.2082 0.6372 0.3521 0.049 Uiso 1 1 calc R . .
H8B H -0.1868 0.7008 0.4374 0.049 Uiso 1 1 calc R . .
H8C H -0.2573 0.6112 0.4206 0.049 Uiso 1 1 calc R . .
C9 C -0.0572(3) 0.50608(16) 0.36231(15) 0.0415(6) Uani 1 1 d . . .
H9A H -0.0719 0.4971 0.3086 0.050 Uiso 1 1 calc R . .
H9B H -0.1287 0.4791 0.3796 0.050 Uiso 1 1 calc R . .
H9C H 0.0270 0.4813 0.3693 0.050 Uiso 1 1 calc R . .
C10 C -0.0310(3) 0.60969(18) 0.49137(14) 0.0463(6) Uani 1 1 d . . .
H10A H -0.1021 0.5806 0.5067 0.056 Uiso 1 1 calc R . .
H10B H -0.0294 0.6695 0.5236 0.056 Uiso 1 1 calc R . .
H10C H 0.0535 0.5842 0.4967 0.056 Uiso 1 1 calc R . .
C11 C 0.3700(2) 0.77681(16) 0.47121(13) 0.0390(6) Uani 1 1 d . . .
C12 C 0.3796(3) 0.87117(18) 0.47889(17) 0.0543(7) Uani 1 1 d . . .
H12A H 0.2967 0.8993 0.4979 0.065 Uiso 1 1 calc R . .
H12B H 0.3962 0.8748 0.4294 0.065 Uiso 1 1 calc R . .
H12C H 0.4519 0.8989 0.5143 0.065 Uiso 1 1 calc R . .
C13 C 0.3475(3) 0.7765(2) 0.55030(16) 0.0592(8) Uani 1 1 d . . .
H13A H 0.3406 0.7181 0.5485 0.071 Uiso 1 1 calc R . .
H13B H 0.2659 0.8063 0.5695 0.071 Uiso 1 1 calc R . .
H13C H 0.4216 0.8050 0.5839 0.071 Uiso 1 1 calc R . .
C14 C 0.4984(3) 0.7350(2) 0.44082(19) 0.0645(9) Uani 1 1 d . . .
H14A H 0.4943 0.6753 0.4352 0.077 Uiso 1 1 calc R . .
H14B H 0.5708 0.7630 0.4760 0.077 Uiso 1 1 calc R . .
H14C H 0.5134 0.7396 0.3915 0.077 Uiso 1 1 calc R . .
C15 C 0.1504(2) 0.71928(14) 0.21466(13) 0.0336(5) Uani 1 1 d . . .
C16 C 0.0254(3) 0.76834(17) 0.20926(16) 0.0460(6) Uani 1 1 d . . .
H16A H 0.0217 0.8202 0.2538 0.055 Uiso 1 1 calc R . .
H16B H -0.0525 0.7332 0.2070 0.055 Uiso 1 1 calc R . .
H16C H 0.0274 0.7828 0.1636 0.055 Uiso 1 1 calc R . .
C17 C 0.1585(3) 0.63791(17) 0.14497(13) 0.0436(6) Uani 1 1 d . . .
H17A H 0.2384 0.6073 0.1491 0.052 Uiso 1 1 calc R . .
H17B H 0.1613 0.6523 0.0992 0.052 Uiso 1 1 calc R . .
H17C H 0.0811 0.6022 0.1421 0.052 Uiso 1 1 calc R . .
C18 C 0.2682(3) 0.77400(18) 0.21022(15) 0.0473(6) Uani 1 1 d . . .
H18A H 0.3502 0.7449 0.2133 0.057 Uiso 1 1 calc R . .
H18B H 0.2663 0.8283 0.2523 0.057 Uiso 1 1 calc R . .
H18C H 0.2634 0.7837 0.1622 0.057 Uiso 1 1 calc R . .
C19 C 0.23199(19) -0.05772(13) -0.24805(11) 0.0237(4) Uani 1 1 d . . .
C20 C 0.1440(2) -0.12694(13) -0.26290(11) 0.0262(4) Uani 1 1 d . . .
C21 C 0.0371(2) -0.13156(13) -0.31193(12) 0.0279(4) Uani 1 1 d . . .
H21 H -0.0259 -0.1757 -0.3204 0.033 Uiso 1 1 calc R . .
C22 C 0.0186(2) -0.07481(14) -0.34876(12) 0.0281(4) Uani 1 1 d . . .
C23 C 0.1161(2) -0.01416(14) -0.33898(12) 0.0292(5) Uani 1 1 d . . .
H23 H 0.1082 0.0220 -0.3673 0.035 Uiso 1 1 calc R . .
C24 C 0.2248(2) -0.00320(13) -0.29005(12) 0.0261(4) Uani 1 1 d . . .
C25 C 0.1618(2) -0.19684(14) -0.22876(13) 0.0339(5) Uani 1 1 d . . .
C26 C 0.1332(3) -0.16338(18) -0.14401(14) 0.0456(6) Uani 1 1 d . . .
H26A H 0.1461 -0.2086 -0.1237 0.055 Uiso 1 1 calc R . .
H26B H 0.0420 -0.1440 -0.1367 0.055 Uiso 1 1 calc R . .
H26C H 0.1932 -0.1162 -0.1176 0.055 Uiso 1 1 calc R . .
C27 C 0.0659(3) -0.27115(17) -0.26524(18) 0.0554(8) Uani 1 1 d . . .
H27A H 0.0808 -0.3143 -0.2426 0.067 Uiso 1 1 calc R . .
H27B H 0.0806 -0.2955 -0.3197 0.067 Uiso 1 1 calc R . .
H27C H -0.0248 -0.2511 -0.2568 0.067 Uiso 1 1 calc R . .
C28 C 0.3009(3) -0.23411(18) -0.24392(18) 0.0527(7) Uani 1 1 d . . .
H28A H 0.3110 -0.2781 -0.2219 0.063 Uiso 1 1 calc R . .
H28B H 0.3666 -0.1893 -0.2209 0.063 Uiso 1 1 calc R . .
H28C H 0.3134 -0.2586 -0.2986 0.063 Uiso 1 1 calc R . .
C29 C -0.1004(2) -0.08004(15) -0.40179(13) 0.0346(5) Uani 1 1 d . . .
C30 C -0.2069(3) -0.14116(19) -0.39568(17) 0.0496(7) Uani 1 1 d . . .
H30A H -0.2804 -0.1428 -0.4307 0.060 Uiso 1 1 calc R . .
H30B H -0.2385 -0.1220 -0.3439 0.060 Uiso 1 1 calc R . .
H30C H -0.1699 -0.1978 -0.4086 0.060 Uiso 1 1 calc R . .
C31 C -0.1623(3) 0.00691(17) -0.38285(17) 0.0490(7) Uani 1 1 d . . .
H31A H -0.2373 0.0031 -0.4175 0.059 Uiso 1 1 calc R . .
H31B H -0.0967 0.0468 -0.3881 0.059 Uiso 1 1 calc R . .
H31C H -0.1926 0.0266 -0.3308 0.059 Uiso 1 1 calc R . .
C32 C -0.0527(3) -0.11108(18) -0.48344(14) 0.0474(6) Uani 1 1 d . . .
H32A H -0.1273 -0.1144 -0.5182 0.057 Uiso 1 1 calc R . .
H32B H -0.0138 -0.1671 -0.4956 0.057 Uiso 1 1 calc R . .
H32C H 0.0136 -0.0715 -0.4886 0.057 Uiso 1 1 calc R . .
C33 C 0.3318(2) 0.06330(14) -0.28613(13) 0.0316(5) Uani 1 1 d . . .
C34 C 0.4679(2) 0.02204(16) -0.30128(14) 0.0384(5) Uani 1 1 d . . .
H34A H 0.4884 -0.0040 -0.2637 0.046 Uiso 1 1 calc R . .
H34B H 0.5347 0.0651 -0.2978 0.046 Uiso 1 1 calc R . .
H34C H 0.4673 -0.0213 -0.3520 0.046 Uiso 1 1 calc R . .
C35 C 0.3335(2) 0.13684(14) -0.20954(13) 0.0355(5) Uani 1 1 d . . .
H35A H 0.3484 0.1148 -0.1687 0.043 Uiso 1 1 calc R . .
H35B H 0.2488 0.1658 -0.2029 0.043 Uiso 1 1 calc R . .
H35C H 0.4043 0.1767 -0.2083 0.043 Uiso 1 1 calc R . .
C36 C 0.3064(3) 0.10277(18) -0.34709(16) 0.0477(7) Uani 1 1 d . . .
H36A H 0.3058 0.0583 -0.3972 0.057 Uiso 1 1 calc R . .
H36B H 0.3762 0.1440 -0.3438 0.057 Uiso 1 1 calc R . .
H36C H 0.2211 0.1310 -0.3390 0.057 Uiso 1 1 calc R . .
S1 S 0.29636(5) -0.09172(4) 0.06788(3) 0.03094(14) Uani 1 1 d . . .
F1 F 0.2635(3) 0.06426(13) 0.15578(18) 0.1131(10) Uani 1 1 d . . .
F2 F 0.0958(2) 0.00665(16) 0.0858(2) 0.1094(9) Uani 1 1 d . . .
F3 F 0.1430(3) -0.02557(18) 0.18091(17) 0.1305(12) Uani 1 1 d . . .
O1 O 0.20974(17) -0.16353(12) 0.04618(11) 0.0457(4) Uani 1 1 d . . .
O2 O 0.40547(18) -0.09489(12) 0.11677(11) 0.0468(5) Uani 1 1 d . . .
O3 O 0.33325(18) -0.06254(13) 0.00853(10) 0.0485(5) Uani 1 1 d . . .
C47 C 0.1953(3) -0.0073(2) 0.1265(2) 0.0669(9) Uani 1 1 d . . .
S2 S -0.43089(6) 0.43771(4) 0.18208(3) 0.03430(15) Uani 1 1 d . . .
F4 F -0.5125(3) 0.53250(16) 0.31342(14) 0.1099(9) Uani 1 1 d . . .
F5 F -0.44609(19) 0.60188(11) 0.24658(14) 0.0769(6) Uani 1 1 d . . .
F6 F -0.63150(19) 0.53589(14) 0.2198(2) 0.1210(11) Uani 1 1 d . . .
O4 O -0.4240(2) 0.44942(15) 0.11107(12) 0.0642(6) Uani 1 1 d . . .
O5 O -0.51680(17) 0.37110(11) 0.18361(11) 0.0482(5) Uani 1 1 d . . .
O6 O -0.30392(17) 0.44077(12) 0.21833(11) 0.0467(4) Uani 1 1 d . . .
C48 C -0.5093(3) 0.53232(19) 0.2434(2) 0.0603(8) Uani 1 1 d . . .
Cl1S Cl 0.16055(9) 0.44516(7) -0.01509(5) 0.0735(3) Uani 1 1 d . . .
Cl2S Cl 0.3848(2) 0.33817(9) -0.07216(9) 0.1366(6) Uani 1 1 d . . .
C49S C 0.3347(3) 0.4363(2) -0.0156(2) 0.0641(8) Uiso 1 1 d . . .
H49A H 0.3728 0.4793 -0.0337 0.077 Uiso 1 1 calc R . .
H49B H 0.3684 0.4480 0.0367 0.077 Uiso 1 1 calc R . .

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
P1 0.0249(3) 0.0244(3) 0.0289(3) 0.0064(2) -0.0040(2) -0.0011(2)
P2 0.0215(3) 0.0263(3) 0.0239(3) 0.0079(2) -0.0027(2) -0.0002(2)
N3 0.0253(9) 0.0267(9) 0.0293(9) 0.0077(7) -0.0008(7) -0.0019(7)
N4 0.0254(9) 0.0309(9) 0.0267(9) 0.0090(8) 0.0022(7) 0.0023(7)
N1 0.0292(9) 0.0269(9) 0.0270(9) 0.0097(7) -0.0008(7) -0.0024(7)
N2 0.0244(9) 0.0256(9) 0.0258(9) 0.0080(7) -0.0011(7) -0.0019(7)
C37 0.0235(10) 0.0307(11) 0.0323(11) 0.0100(9) -0.0033(8) -0.0023(9)
C38 0.0256(11) 0.0277(11) 0.0311(11) 0.0069(9) -0.0020(8) -0.0027(8)
C39 0.0242(10) 0.0270(10) 0.0262(10) 0.0111(9) 0.0020(8) -0.0032(8)
C40 0.0215(10) 0.0334(11) 0.0314(11) 0.0099(9) -0.0024(8) -0.0019(9)
C41 0.0259(11) 0.0301(11) 0.0310(11) 0.0064(9) -0.0023(9) -0.0031(9)
C42 0.0271(11) 0.0413(13) 0.0325(12) 0.0086(10) -0.0051(9) 0.0053(10)
C43 0.0298(12) 0.0376(13) 0.0319(12) 0.0039(10) -0.0062(9) 0.0035(10)
C44 0.0237(10) 0.0286(11) 0.0266(10) 0.0124(9) 0.0027(8) -0.0018(8)
C45 0.0222(11) 0.0388(13) 0.0458(14) 0.0022(11) -0.0028(10) 0.0001(10)
C46 0.0245(11) 0.0380(13) 0.0421(13) -0.0023(11) -0.0015(10) -0.0013(10)
C1 0.0247(10) 0.0215(10) 0.0269(10) 0.0047(8) -0.0024(8) 0.0024(8)
C2 0.0269(11) 0.0264(11) 0.0283(11) 0.0074(9) 0.0018(8) 0.0039(8)
C3 0.0309(11) 0.0371(12) 0.0238(10) 0.0095(9) -0.0011(8) 0.0044(9)
C4 0.0265(11) 0.0341(12) 0.0305(11) 0.0053(9) -0.0027(9) 0.0017(9)
C5 0.0267(11) 0.0326(11) 0.0294(11) 0.0064(9) -0.0001(9) -0.0035(9)
C6 0.0283(11) 0.0236(10) 0.0277(11) 0.0069(8) -0.0005(8) 0.0013(8)
C7 0.0332(12) 0.0360(12) 0.0307(11) 0.0119(10) 0.0027(9) -0.0022(10)
C8 0.0306(12) 0.0484(15) 0.0406(13) 0.0116(11) 0.0075(10) -0.0007(10)
C9 0.0501(15) 0.0356(13) 0.0422(14) 0.0178(11) 0.0020(11) -0.0043(11)
C10 0.0529(16) 0.0543(16) 0.0342(13) 0.0188(12) 0.0030(11) -0.0077(13)
C11 0.0308(12) 0.0469(14) 0.0311(12) 0.0041(10) -0.0058(9) -0.0013(10)
C12 0.0581(18) 0.0479(16) 0.0468(16) 0.0053(13) -0.0116(13) -0.0111(13)
C13 0.0589(18) 0.074(2) 0.0375(15) 0.0126(14) -0.0173(13) -0.0135(15)
C14 0.0366(15) 0.075(2) 0.0589(19) -0.0035(16) -0.0134(13) 0.0033(14)
C15 0.0388(13) 0.0320(12) 0.0313(12) 0.0133(10) -0.0053(9) -0.0064(10)
C16 0.0529(16) 0.0402(14) 0.0526(16) 0.0265(12) -0.0106(12) -0.0013(12)
C17 0.0577(16) 0.0443(14) 0.0276(12) 0.0112(11) 0.0029(11) -0.0087(12)
C18 0.0543(16) 0.0494(15) 0.0420(14) 0.0214(12) -0.0032(12) -0.0179(13)
C19 0.0213(10) 0.0252(10) 0.0219(10) 0.0052(8) -0.0019(8) 0.0012(8)
C20 0.0283(11) 0.0253(10) 0.0229(10) 0.0062(8) -0.0012(8) -0.0009(8)
C21 0.0277(11) 0.0262(10) 0.0273(11) 0.0067(9) -0.0024(8) -0.0049(8)
C22 0.0263(11) 0.0305(11) 0.0243(10) 0.0061(9) -0.0037(8) 0.0004(9)
C23 0.0322(11) 0.0298(11) 0.0272(11) 0.0122(9) -0.0041(9) -0.0017(9)
C24 0.0262(10) 0.0263(10) 0.0244(10) 0.0074(8) -0.0014(8) -0.0020(8)
C25 0.0404(13) 0.0278(11) 0.0359(12) 0.0149(10) -0.0075(10) -0.0062(10)
C26 0.0557(16) 0.0488(15) 0.0396(14) 0.0252(12) -0.0046(12) -0.0142(12)
C27 0.078(2) 0.0352(14) 0.0576(17) 0.0235(13) -0.0276(15) -0.0204(14)
C28 0.0600(18) 0.0369(14) 0.0664(18) 0.0247(13) -0.0007(14) 0.0115(13)
C29 0.0307(12) 0.0353(12) 0.0354(12) 0.0104(10) -0.0108(9) -0.0002(9)
C30 0.0330(13) 0.0547(16) 0.0603(17) 0.0209(14) -0.0202(12) -0.0104(12)
C31 0.0398(14) 0.0463(15) 0.0573(17) 0.0148(13) -0.0138(12) 0.0065(12)
C32 0.0505(16) 0.0548(16) 0.0321(13) 0.0105(12) -0.0138(11) 0.0019(13)
C33 0.0317(12) 0.0338(12) 0.0317(11) 0.0150(10) -0.0047(9) -0.0091(9)
C34 0.0313(12) 0.0469(14) 0.0348(12) 0.0118(11) 0.0027(10) -0.0104(10)
C35 0.0348(12) 0.0296(11) 0.0410(13) 0.0120(10) -0.0062(10) -0.0084(9)
C36 0.0534(16) 0.0528(16) 0.0457(15) 0.0295(13) -0.0119(12) -0.0212(13)
S1 0.0239(3) 0.0399(3) 0.0305(3) 0.0146(2) -0.0040(2) -0.0059(2)
F1 0.0992(18) 0.0473(12) 0.156(2) -0.0114(13) 0.0325(17) -0.0078(11)
F2 0.0486(12) 0.0843(16) 0.198(3) 0.0529(18) 0.0162(15) 0.0256(11)
F3 0.154(3) 0.110(2) 0.112(2) 0.0143(16) 0.098(2) 0.0076(18)
O1 0.0344(9) 0.0462(10) 0.0535(11) 0.0146(9) -0.0099(8) -0.0127(8)
O2 0.0413(10) 0.0577(11) 0.0499(11) 0.0310(9) -0.0195(8) -0.0165(8)
O3 0.0407(10) 0.0748(13) 0.0411(10) 0.0344(10) -0.0042(8) -0.0069(9)
C47 0.0523(19) 0.0500(18) 0.089(3) 0.0117(17) 0.0241(18) 0.0014(14)
S2 0.0290(3) 0.0345(3) 0.0384(3) 0.0120(2) -0.0036(2) -0.0008(2)
F4 0.141(2) 0.0841(16) 0.0774(16) -0.0082(12) 0.0553(16) -0.0119(15)
F5 0.0660(12) 0.0352(9) 0.1162(17) 0.0105(10) 0.0033(11) 0.0000(8)
F6 0.0364(11) 0.0656(13) 0.228(3) 0.0122(17) -0.0091(14) 0.0177(9)
O4 0.0777(15) 0.0719(14) 0.0475(12) 0.0276(11) -0.0114(10) -0.0103(12)
O5 0.0371(10) 0.0418(10) 0.0624(12) 0.0147(9) -0.0023(8) -0.0080(8)
O6 0.0294(9) 0.0505(11) 0.0652(12) 0.0275(9) -0.0065(8) -0.0012(8)
C48 0.0403(16) 0.0428(16) 0.083(2) 0.0047(15) 0.0043(15) 0.0002(12)
Cl1S 0.0748(6) 0.1018(7) 0.0558(5) 0.0427(5) -0.0012(4) -0.0184(5)
Cl2S 0.2114(18) 0.0879(8) 0.1053(10) 0.0246(7) 0.0493(11) 0.0502(10)

_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
P1 N1 1.4881(18) . ?
P1 N3 1.9836(18) . ?
P1 O6 2.7759(19) . ?
P2 N2 1.4888(18) . ?
P2 N4 2.0249(18) . ?
N3 C41 1.341(3) . ?
N3 C37 1.343(3) . ?
N4 C42 1.333(3) . ?
N4 C46 1.336(3) . ?
N1 C1 1.404(3) . ?
N2 C19 1.409(3) . ?
C37 C38 1.369(3) . ?
C38 C39 1.401(3) . ?
C39 C40 1.396(3) . ?
C39 C44 1.490(3) . ?
C40 C41 1.372(3) . ?
C42 C43 1.378(3) . ?
C43 C44 1.395(3) . ?
C44 C45 1.389(3) . ?
C45 C46 1.372(3) . ?
C1 C2 1.415(3) . ?
C1 C6 1.419(3) . ?
C2 C3 1.397(3) . ?
C2 C7 1.546(3) . ?
C3 C4 1.381(3) . ?
C4 C5 1.390(3) . ?
C4 C11 1.540(3) . ?
C5 C6 1.393(3) . ?
C6 C15 1.547(3) . ?
C7 C10 1.537(3) . ?
C7 C8 1.539(3) . ?
C7 C9 1.541(3) . ?
C11 C14 1.513(4) . ?
C11 C13 1.522(4) . ?
C11 C12 1.556(4) . ?
C15 C18 1.535(3) . ?
C15 C17 1.537(3) . ?
C15 C16 1.541(3) . ?
C19 C20 1.415(3) . ?
C19 C24 1.418(3) . ?
C20 C21 1.395(3) . ?
C20 C25 1.547(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.387(3) . ?
C22 C29 1.534(3) . ?
C23 C24 1.393(3) . ?
C24 C33 1.546(3) . ?
C25 C27 1.535(3) . ?
C25 C26 1.536(3) . ?
C25 C28 1.540(4) . ?
C29 C31 1.528(3) . ?
C29 C30 1.531(4) . ?
C29 C32 1.537(4) . ?
C33 C34 1.538(3) . ?
C33 C35 1.540(3) . ?
C33 C36 1.543(3) . ?
S1 O1 1.4308(18) . ?
S1 O3 1.4362(18) . ?
S1 O2 1.4400(17) . ?
S1 C47 1.807(3) . ?
F1 C47 1.325(4) . ?
F2 C47 1.327(5) . ?
F3 C47 1.302(4) . ?
S2 O4 1.430(2) . ?
S2 O5 1.4345(19) . ?
S2 O6 1.4384(18) . ?
S2 C48 1.811(3) . ?
F4 C48 1.326(4) . ?
F5 C48 1.323(4) . ?
F6 C48 1.318(4) . ?
Cl1S C49S 1.776(3) . ?
Cl2S C49S 1.713(4) . ?

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
N1 P1 N3 106.95(9) . . ?
N1 P1 O6 124.20(8) . . ?
N3 P1 O6 78.09(7) . . ?
N2 P2 N4 105.60(9) . . ?
C41 N3 C37 119.71(18) . . ?
C41 N3 P1 123.10(15) . . ?
C37 N3 P1 117.12(14) . . ?
C42 N4 C46 119.23(19) . . ?
C42 N4 P2 122.21(15) . . ?
C46 N4 P2 118.50(15) . . ?
C1 N1 P1 165.56(16) . . ?
C19 N2 P2 164.41(16) . . ?
N3 C37 C38 121.5(2) . . ?
C37 C38 C39 120.0(2) . . ?
C40 C39 C38 117.25(19) . . ?
C40 C39 C44 122.32(19) . . ?
C38 C39 C44 120.39(19) . . ?
C41 C40 C39 119.9(2) . . ?
N3 C41 C40 121.6(2) . . ?
N4 C42 C43 122.0(2) . . ?
C42 C43 C44 119.6(2) . . ?
C45 C44 C43 117.2(2) . . ?
C45 C44 C39 121.01(19) . . ?
C43 C44 C39 121.81(19) . . ?
C46 C45 C44 120.2(2) . . ?
N4 C46 C45 121.8(2) . . ?
N1 C1 C2 119.27(19) . . ?
N1 C1 C6 118.66(18) . . ?
C2 C1 C6 121.99(19) . . ?
C3 C2 C1 116.8(2) . . ?
C3 C2 C7 119.30(19) . . ?
C1 C2 C7 123.85(19) . . ?
C4 C3 C2 123.5(2) . . ?
C3 C4 C5 117.5(2) . . ?
C3 C4 C11 122.8(2) . . ?
C5 C4 C11 119.7(2) . . ?
C4 C5 C6 123.5(2) . . ?
C5 C6 C1 116.62(19) . . ?
C5 C6 C15 119.22(19) . . ?
C1 C6 C15 124.10(19) . . ?
C10 C7 C8 106.5(2) . . ?
C10 C7 C9 106.0(2) . . ?
C8 C7 C9 110.9(2) . . ?
C10 C7 C2 111.32(19) . . ?
C8 C7 C2 110.29(19) . . ?
C9 C7 C2 111.55(19) . . ?
C14 C11 C13 111.2(2) . . ?
C14 C11 C4 109.2(2) . . ?
C13 C11 C4 112.5(2) . . ?
C14 C11 C12 108.1(2) . . ?
C13 C11 C12 106.3(2) . . ?
C4 C11 C12 109.4(2) . . ?
C18 C15 C17 105.6(2) . . ?
C18 C15 C16 106.8(2) . . ?
C17 C15 C16 110.3(2) . . ?
C18 C15 C6 111.60(19) . . ?
C17 C15 C6 112.92(19) . . ?
C16 C15 C6 109.46(19) . . ?
N2 C19 C20 117.82(18) . . ?
N2 C19 C24 120.60(18) . . ?
C20 C19 C24 121.56(18) . . ?
C21 C20 C19 117.07(19) . . ?
C21 C20 C25 119.32(19) . . ?
C19 C20 C25 123.61(18) . . ?
C22 C21 C20 123.0(2) . . ?
C21 C22 C23 117.30(19) . . ?
C21 C22 C29 122.4(2) . . ?
C23 C22 C29 120.18(19) . . ?
C22 C23 C24 123.9(2) . . ?
C23 C24 C19 116.34(19) . . ?
C23 C24 C33 119.92(19) . . ?
C19 C24 C33 123.70(18) . . ?
C27 C25 C26 106.0(2) . . ?
C27 C25 C28 105.9(2) . . ?
C26 C25 C28 111.6(2) . . ?
C27 C25 C20 111.89(19) . . ?
C26 C25 C20 111.10(19) . . ?
C28 C25 C20 110.2(2) . . ?
C31 C29 C30 107.9(2) . . ?
C31 C29 C22 110.07(19) . . ?
C30 C29 C22 112.3(2) . . ?
C31 C29 C32 109.6(2) . . ?
C30 C29 C32 108.6(2) . . ?
C22 C29 C32 108.28(19) . . ?
C34 C33 C35 110.48(19) . . ?
C34 C33 C36 106.6(2) . . ?
C35 C33 C36 106.3(2) . . ?
C34 C33 C24 110.48(18) . . ?
C35 C33 C24 111.59(18) . . ?
C36 C33 C24 111.21(18) . . ?
O1 S1 O3 116.06(12) . . ?
O1 S1 O2 114.81(11) . . ?
O3 S1 O2 113.17(11) . . ?
O1 S1 C47 103.22(13) . . ?
O3 S1 C47 103.04(15) . . ?
O2 S1 C47 104.43(16) . . ?
F3 C47 F1 109.0(3) . . ?
F3 C47 F2 106.3(3) . . ?
F1 C47 F2 107.5(3) . . ?
F3 C47 S1 112.1(3) . . ?
F1 C47 S1 111.4(2) . . ?
F2 C47 S1 110.3(3) . . ?
O4 S2 O5 115.82(13) . . ?
O4 S2 O6 113.01(13) . . ?
O5 S2 O6 115.06(11) . . ?
O4 S2 C48 104.35(16) . . ?
O5 S2 C48 103.46(13) . . ?
O6 S2 C48 103.05(14) . . ?
S2 O6 P1 113.09(10) . . ?
F6 C48 F5 108.6(3) . . ?
F6 C48 F4 108.0(3) . . ?
F5 C48 F4 107.0(3) . . ?
F6 C48 S2 110.3(2) . . ?
F5 C48 S2 112.3(2) . . ?
F4 C48 S2 110.5(2) . . ?
Cl2S C49S Cl1S 112.2(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
N1 P1 N3 C41 -0.7(2) . . . . ?
O6 P1 N3 C41 -123.09(18) . . . . ?
N1 P1 N3 C37 -177.60(16) . . . . ?
O6 P1 N3 C37 59.97(16) . . . . ?
N2 P2 N4 C42 -156.01(18) . . . . ?
N2 P2 N4 C46 21.3(2) . . . . ?
N3 P1 N1 C1 -3.4(7) . . . . ?
O6 P1 N1 C1 83.5(7) . . . . ?
N4 P2 N2 C19 -12.7(6) . . . . ?
C41 N3 C37 C38 -1.5(3) . . . . ?
P1 N3 C37 C38 175.56(17) . . . . ?
N3 C37 C38 C39 0.5(3) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C37 C38 C39 C44 -177.14(19) . . . . ?
C38 C39 C40 C41 -1.0(3) . . . . ?
C44 C39 C40 C41 176.8(2) . . . . ?
C37 N3 C41 C40 1.2(3) . . . . ?
P1 N3 C41 C40 -175.69(16) . . . . ?
C39 C40 C41 N3 0.1(3) . . . . ?
C46 N4 C42 C43 -2.1(4) . . . . ?
P2 N4 C42 C43 175.22(18) . . . . ?
N4 C42 C43 C44 0.8(4) . . . . ?
C42 C43 C44 C45 1.7(3) . . . . ?
C42 C43 C44 C39 -176.3(2) . . . . ?
C40 C39 C44 C45 178.1(2) . . . . ?
C38 C39 C44 C45 -4.1(3) . . . . ?
C40 C39 C44 C43 -4.0(3) . . . . ?
C38 C39 C44 C43 173.8(2) . . . . ?
C43 C44 C45 C46 -2.8(4) . . . . ?
C39 C44 C45 C46 175.1(2) . . . . ?
C42 N4 C46 C45 0.8(4) . . . . ?
P2 N4 C46 C45 -176.6(2) . . . . ?
C44 C45 C46 N4 1.7(4) . . . . ?
P1 N1 C1 C2 -88.0(7) . . . . ?
P1 N1 C1 C6 95.0(7) . . . . ?
N1 C1 C2 C3 -179.31(18) . . . . ?
C6 C1 C2 C3 -2.4(3) . . . . ?
N1 C1 C2 C7 -1.5(3) . . . . ?
C6 C1 C2 C7 175.39(19) . . . . ?
C1 C2 C3 C4 1.0(3) . . . . ?
C7 C2 C3 C4 -176.9(2) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C2 C3 C4 C11 179.9(2) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C11 C4 C5 C6 -179.4(2) . . . . ?
C4 C5 C6 C1 -1.9(3) . . . . ?
C4 C5 C6 C15 175.3(2) . . . . ?
N1 C1 C6 C5 179.74(18) . . . . ?
C2 C1 C6 C5 2.8(3) . . . . ?
N1 C1 C6 C15 2.7(3) . . . . ?
C2 C1 C6 C15 -174.24(19) . . . . ?
C3 C2 C7 C10 1.5(3) . . . . ?
C1 C2 C7 C10 -176.2(2) . . . . ?
C3 C2 C7 C8 119.5(2) . . . . ?
C1 C2 C7 C8 -58.2(3) . . . . ?
C3 C2 C7 C9 -116.7(2) . . . . ?
C1 C2 C7 C9 65.6(3) . . . . ?
C3 C4 C11 C14 113.9(3) . . . . ?
C5 C4 C11 C14 -66.1(3) . . . . ?
C3 C4 C11 C13 -10.0(3) . . . . ?
C5 C4 C11 C13 170.0(2) . . . . ?
C3 C4 C11 C12 -127.9(2) . . . . ?
C5 C4 C11 C12 52.1(3) . . . . ?
C5 C6 C15 C18 2.4(3) . . . . ?
C1 C6 C15 C18 179.4(2) . . . . ?
C5 C6 C15 C17 121.1(2) . . . . ?
C1 C6 C15 C17 -61.9(3) . . . . ?
C5 C6 C15 C16 -115.6(2) . . . . ?
C1 C6 C15 C16 61.4(3) . . . . ?
P2 N2 C19 C20 -94.5(6) . . . . ?
P2 N2 C19 C24 87.1(6) . . . . ?
N2 C19 C20 C21 171.52(18) . . . . ?
C24 C19 C20 C21 -10.0(3) . . . . ?
N2 C19 C20 C25 -9.3(3) . . . . ?
C24 C19 C20 C25 169.2(2) . . . . ?
C19 C20 C21 C22 3.5(3) . . . . ?
C25 C20 C21 C22 -175.7(2) . . . . ?
C20 C21 C22 C23 3.8(3) . . . . ?
C20 C21 C22 C29 -179.2(2) . . . . ?
C21 C22 C23 C24 -5.3(3) . . . . ?
C29 C22 C23 C24 177.7(2) . . . . ?
C22 C23 C24 C19 -0.8(3) . . . . ?
C22 C23 C24 C33 176.9(2) . . . . ?
N2 C19 C24 C23 -172.90(18) . . . . ?
C20 C19 C24 C23 8.7(3) . . . . ?
N2 C19 C24 C33 9.5(3) . . . . ?
C20 C19 C24 C33 -168.94(19) . . . . ?
C21 C20 C25 C27 9.1(3) . . . . ?
C19 C20 C25 C27 -170.1(2) . . . . ?
C21 C20 C25 C26 -109.1(2) . . . . ?
C19 C20 C25 C26 71.7(3) . . . . ?
C21 C20 C25 C28 126.6(2) . . . . ?
C19 C20 C25 C28 -52.6(3) . . . . ?
C21 C22 C29 C31 132.4(2) . . . . ?
C23 C22 C29 C31 -50.8(3) . . . . ?
C21 C22 C29 C30 12.1(3) . . . . ?
C23 C22 C29 C30 -171.0(2) . . . . ?
C21 C22 C29 C32 -107.8(2) . . . . ?
C23 C22 C29 C32 69.1(3) . . . . ?
C23 C24 C33 C34 -124.5(2) . . . . ?
C19 C24 C33 C34 53.0(3) . . . . ?
C23 C24 C33 C35 112.2(2) . . . . ?
C19 C24 C33 C35 -70.3(3) . . . . ?
C23 C24 C33 C36 -6.4(3) . . . . ?
C19 C24 C33 C36 171.2(2) . . . . ?
O1 S1 C47 F3 53.6(3) . . . . ?
O3 S1 C47 F3 174.8(3) . . . . ?
O2 S1 C47 F3 -66.8(3) . . . . ?
O1 S1 C47 F1 176.1(3) . . . . ?
O3 S1 C47 F1 -62.7(3) . . . . ?
O2 S1 C47 F1 55.7(3) . . . . ?
O1 S1 C47 F2 -64.6(3) . . . . ?
O3 S1 C47 F2 56.5(3) . . . . ?
O2 S1 C47 F2 175.0(2) . . . . ?
O4 S2 O6 P1 36.47(16) . . . . ?
O5 S2 O6 P1 172.60(10) . . . . ?
C48 S2 O6 P1 -75.54(15) . . . . ?
N1 P1 O6 S2 136.40(13) . . . . ?
N3 P1 O6 S2 -121.08(13) . . . . ?
O4 S2 C48 F6 65.6(3) . . . . ?
O5 S2 C48 F6 -56.0(3) . . . . ?
O6 S2 C48 F6 -176.1(3) . . . . ?
O4 S2 C48 F5 -55.7(3) . . . . ?
O5 S2 C48 F5 -177.3(2) . . . . ?
O6 S2 C48 F5 62.5(3) . . . . ?
O4 S2 C48 F4 -175.1(2) . . . . ?
O5 S2 C48 F4 63.3(2) . . . . ?
O6 S2 C48 F4 -56.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.338
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.058

#==============================================================================
#==============================================================================
#     End of CIF
#======================================================================