# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
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#                                CCDC 
# 
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# 
#  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.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H33 N5, 2(F6 P), C3 H6 O'
_chemical_formula_sum            'C38 H39 F12 N5 O P2'
_chemical_formula_weight         871.68

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'

_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                   11.3419(14)
_cell_length_b                   12.6176(16)
_cell_length_c                   15.0660(19)
_cell_angle_alpha                71.396(2)
_cell_angle_beta                 80.156(2)
_cell_angle_gamma                86.887(2)
_cell_volume                     2013.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9801
_exptl_absorpt_correction_T_max  0.9940
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11370
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         26.00
_reflns_number_total             7730
_reflns_number_gt                4074
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_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. 

 By using SHELXL DFIX instructions, a total of 14  least-squares restraints
 have been used to restrain the neighboring C-C and C-N distances of the
 disordered N5-C22-C23-C24-C25-C26-C27-N3 and N5-C22'-C23'-C24'-C25'-C26'-
C27'-N3 moieties.  
;

_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^)+(0.1627P)^2^+1.7272P] 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         7730
_refine_ls_number_parameters     633
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1378
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2946
_refine_ls_wR_factor_gt          0.2364
_refine_ls_goodness_of_fit_ref   0.942
_refine_ls_restrained_S_all      0.942
_refine_ls_shift/su_max          0.003
_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 1.0099(4) 0.4602(4) 0.1954(3) 0.0676(12) Uani 1 1 d . . .
C2 C 1.0400(5) 0.3509(5) 0.2288(4) 0.0893(16) Uani 1 1 d . . .
H2A H 1.0956 0.3302 0.2700 0.107 Uiso 1 1 calc R . .
C3 C 0.9901(7) 0.2682(5) 0.2031(5) 0.102(2) Uani 1 1 d . . .
H3A H 1.0118 0.1938 0.2283 0.123 Uiso 1 1 calc R . .
C4 C 0.9109(6) 0.2953(4) 0.1424(4) 0.0918(17) Uani 1 1 d . . .
H4A H 0.8790 0.2397 0.1252 0.110 Uiso 1 1 calc R . .
C5 C 0.8756(5) 0.4087(4) 0.1044(3) 0.0729(13) Uani 1 1 d . . .
C6 C 0.9261(4) 0.4931(4) 0.1300(3) 0.0610(11) Uani 1 1 d . . .
C7 C 0.7934(5) 0.4428(5) 0.0418(4) 0.0883(16) Uani 1 1 d . . .
H7A H 0.7575 0.3895 0.0244 0.106 Uiso 1 1 calc R . .
C8 C 0.7644(5) 0.5545(5) 0.0051(4) 0.0800(14) Uani 1 1 d . . .
C9 C 0.8229(4) 0.6330(4) 0.0334(3) 0.0638(11) Uani 1 1 d . . .
C10 C 0.6828(6) 0.5949(8) -0.0604(5) 0.113(2) Uani 1 1 d . . .
H10A H 0.6435 0.5441 -0.0784 0.135 Uiso 1 1 calc R . .
C11 C 0.6617(6) 0.7041(8) -0.0966(5) 0.118(2) Uani 1 1 d . . .
H11A H 0.6065 0.7288 -0.1379 0.142 Uiso 1 1 calc R . .
C12 C 0.7235(6) 0.7819(6) -0.0719(4) 0.1007(19) Uani 1 1 d . . .
H12A H 0.7107 0.8578 -0.1000 0.121 Uiso 1 1 calc R . .
C13 C 0.8006(4) 0.7505(4) -0.0089(3) 0.0728(13) Uani 1 1 d . . .
C14 C 0.8658(4) 0.8343(4) 0.0144(3) 0.0771(14) Uani 1 1 d . . .
H14A H 0.9459 0.8069 0.0232 0.092 Uiso 1 1 calc R . .
H14B H 0.8731 0.9031 -0.0386 0.092 Uiso 1 1 calc R . .
C15 C 0.6885(4) 0.8696(3) 0.1239(3) 0.0649(11) Uani 1 1 d . A .
H15A H 0.6315 0.8546 0.0918 0.078 Uiso 1 1 calc R . .
C16 C 0.8618(4) 0.8917(3) 0.1625(3) 0.0679(12) Uani 1 1 d . . .
C17 C 0.9816(5) 0.8992(4) 0.1682(4) 0.0833(15) Uani 1 1 d . . .
H17A H 1.0423 0.8799 0.1262 0.100 Uiso 1 1 calc R . .
C18 C 1.0059(6) 0.9366(5) 0.2391(5) 0.0995(19) Uani 1 1 d . . .
H18A H 1.0852 0.9444 0.2445 0.119 Uiso 1 1 calc R . .
C19 C 0.9153(7) 0.9631(5) 0.3032(5) 0.1021(19) Uani 1 1 d . . .
H19A H 0.9362 0.9867 0.3510 0.123 Uiso 1 1 calc R . .
C20 C 0.7957(6) 0.9559(4) 0.2988(4) 0.0873(15) Uani 1 1 d . . .
H20A H 0.7354 0.9735 0.3421 0.105 Uiso 1 1 calc R . .
C21 C 0.7713(4) 0.9206(4) 0.2258(3) 0.0680(12) Uani 1 1 d . A .
C22 C 0.5403(15) 0.9274(14) 0.2369(18) 0.075(9) Uani 0.50 1 d PD A 1
H22A H 0.5009 0.9690 0.1839 0.090 Uiso 0.50 1 calc PR A 1
H22B H 0.5436 0.9757 0.2752 0.090 Uiso 0.50 1 calc PR A 1
C23 C 0.4635(10) 0.8291(11) 0.2955(8) 0.075(3) Uani 0.50 1 d PD A 1
H23A H 0.4657 0.7757 0.2610 0.090 Uiso 0.50 1 calc PR A 1
H23B H 0.3813 0.8536 0.3069 0.090 Uiso 0.50 1 calc PR A 1
C24 C 0.5059(8) 0.7721(12) 0.3908(7) 0.069(3) Uani 0.50 1 d PD A 1
H24A H 0.4378 0.7363 0.4371 0.083 Uiso 0.50 1 calc PR A 1
H24B H 0.5352 0.8291 0.4122 0.083 Uiso 0.50 1 calc PR A 1
C25 C 0.6058(14) 0.6835(13) 0.3878(14) 0.074(4) Uani 0.50 1 d PD A 1
H25A H 0.5771 0.6258 0.3670 0.089 Uiso 0.50 1 calc PR A 1
H25B H 0.6747 0.7188 0.3422 0.089 Uiso 0.50 1 calc PR A 1
C26 C 0.644(3) 0.630(2) 0.4858(19) 0.070(5) Uani 0.50 1 d PD A 1
H26A H 0.6836 0.6853 0.5023 0.085 Uiso 0.50 1 calc PR A 1
H26B H 0.5730 0.6046 0.5333 0.085 Uiso 0.50 1 calc PR A 1
C27 C 0.7268(15) 0.532(2) 0.4865(18) 0.080(11) Uani 0.50 1 d PD A 1
H27A H 0.7406 0.4948 0.5510 0.097 Uiso 0.50 1 calc PR A 1
H27B H 0.6877 0.4785 0.4668 0.097 Uiso 0.50 1 calc PR A 1
C22' C 0.5436(17) 0.933(2) 0.2442(19) 0.090(10) Uani 0.50 1 d PD A 2
H22C H 0.4851 0.9373 0.2032 0.108 Uiso 0.50 1 calc PR A 2
H22D H 0.5473 1.0061 0.2527 0.108 Uiso 0.50 1 calc PR A 2
C23' C 0.5051(11) 0.8459(9) 0.3398(12) 0.086(4) Uani 0.50 1 d PD A 2
H23C H 0.5608 0.8494 0.3811 0.103 Uiso 0.50 1 calc PR A 2
H23D H 0.4274 0.8680 0.3666 0.103 Uiso 0.50 1 calc PR A 2
C24' C 0.4961(10) 0.7259(9) 0.3448(11) 0.091(3) Uani 0.50 1 d PD A 2
H24C H 0.4726 0.7246 0.2862 0.109 Uiso 0.50 1 calc PR A 2
H24D H 0.4319 0.6916 0.3959 0.109 Uiso 0.50 1 calc PR A 2
C25' C 0.6076(16) 0.6524(14) 0.3602(14) 0.084(5) Uani 0.50 1 d PD A 2
H25C H 0.6755 0.6898 0.3144 0.101 Uiso 0.50 1 calc PR A 2
H25D H 0.5950 0.5824 0.3494 0.101 Uiso 0.50 1 calc PR A 2
C26' C 0.636(3) 0.628(3) 0.4612(17) 0.071(6) Uani 0.50 1 d PD A 2
H26C H 0.6648 0.6959 0.4673 0.086 Uiso 0.50 1 calc PR A 2
H26D H 0.5633 0.6055 0.5066 0.086 Uiso 0.50 1 calc PR A 2
C27' C 0.7300(15) 0.5363(14) 0.4859(15) 0.065(9) Uani 0.50 1 d PD A 2
H27C H 0.7417 0.5236 0.5508 0.079 Uiso 0.50 1 calc PR A 2
H27D H 0.7000 0.4674 0.4824 0.079 Uiso 0.50 1 calc PR A 2
C28 C 0.8816(4) 0.5300(4) 0.3485(3) 0.0614(11) Uani 1 1 d . A .
H28A H 0.8371 0.4863 0.3268 0.074 Uiso 1 1 calc R . .
C29 C 0.9338(4) 0.6277(3) 0.4336(3) 0.0595(10) Uani 1 1 d . A .
C30 C 0.9409(5) 0.6815(4) 0.4998(4) 0.0760(13) Uani 1 1 d . . .
H30A H 0.8782 0.6803 0.5488 0.091 Uiso 1 1 calc R . .
C31 C 1.0458(5) 0.7363(5) 0.4881(5) 0.0890(16) Uani 1 1 d . . .
H31A H 1.0542 0.7732 0.5312 0.107 Uiso 1 1 calc R . .
C32 C 1.1395(5) 0.7398(4) 0.4163(5) 0.0890(16) Uani 1 1 d . . .
H32A H 1.2085 0.7787 0.4122 0.107 Uiso 1 1 calc R . .
C33 C 1.1335(4) 0.6866(4) 0.3496(4) 0.0728(13) Uani 1 1 d . . .
H33A H 1.1963 0.6888 0.3005 0.087 Uiso 1 1 calc R . .
C34 C 1.0279(4) 0.6299(3) 0.3611(3) 0.0595(10) Uani 1 1 d . . .
C35 C 1.0643(4) 0.5469(4) 0.2238(3) 0.0727(13) Uani 1 1 d . . .
H35A H 1.0727 0.6161 0.1711 0.087 Uiso 1 1 calc R . .
H35B H 1.1436 0.5228 0.2377 0.087 Uiso 1 1 calc R . .
C36 C 0.6256(8) 0.3351(11) 0.3096(7) 0.152(4) Uani 1 1 d . . .
C37 C 0.5402(14) 0.377(2) 0.2402(10) 0.47(2) Uani 1 1 d . . .
H37A H 0.5440 0.4572 0.2157 0.703 Uiso 1 1 calc R . .
H37B H 0.4603 0.3543 0.2716 0.703 Uiso 1 1 calc R . .
H37C H 0.5615 0.3465 0.1888 0.703 Uiso 1 1 calc R . .
C38 C 0.6465(14) 0.2100(14) 0.3525(15) 0.303(10) Uani 1 1 d . . .
H38A H 0.7127 0.1985 0.3866 0.454 Uiso 1 1 calc R . .
H38B H 0.6641 0.1766 0.3027 0.454 Uiso 1 1 calc R . .
H38C H 0.5759 0.1762 0.3951 0.454 Uiso 1 1 calc R . .
N1 N 0.8994(3) 0.6029(3) 0.0962(2) 0.0597(9) Uani 1 1 d . . .
N2 N 0.9911(3) 0.5682(3) 0.3085(2) 0.0596(9) Uani 1 1 d . . .
N3 N 0.8447(3) 0.5630(3) 0.4237(3) 0.0599(9) Uani 1 1 d D . .
N4 N 0.8059(3) 0.8586(3) 0.1006(3) 0.0637(9) Uani 1 1 d . . .
N5 N 0.6637(3) 0.9045(3) 0.1987(3) 0.0670(10) Uani 1 1 d D . .
P1 P 0.33512(12) 0.81837(11) 0.04531(10) 0.0735(4) Uani 1 1 d . . .
P2 P 0.26499(13) 0.08729(12) 0.39250(10) 0.0796(4) Uani 1 1 d . . .
F1 F 0.2514(16) 0.7266(13) 0.0977(9) 0.160(7) Uani 0.554(15) 1 d P B 1
F2 F 0.3760(10) 0.761(2) -0.0320(16) 0.183(10) Uani 0.554(15) 1 d P B 1
F3 F 0.2929(12) 0.871(2) 0.1256(18) 0.197(10) Uani 0.554(15) 1 d P B 1
F4 F 0.4219(17) 0.9190(12) -0.0083(14) 0.216(11) Uani 0.554(15) 1 d P B 1
F5 F 0.4439(10) 0.7678(12) 0.0958(8) 0.136(5) Uani 0.554(15) 1 d P B 1
F6 F 0.2359(10) 0.8836(14) -0.0071(9) 0.158(5) Uani 0.554(15) 1 d P B 1
F1' F 0.2017(12) 0.7677(19) 0.0525(18) 0.154(8) Uani 0.446(15) 1 d P B 2
F2' F 0.350(2) 0.839(2) -0.0554(9) 0.194(10) Uani 0.446(15) 1 d P B 2
F3' F 0.312(3) 0.795(3) 0.1514(10) 0.250(15) Uani 0.446(15) 1 d P B 2
F4' F 0.4570(11) 0.861(3) 0.032(2) 0.191(12) Uani 0.446(15) 1 d P B 2
F5' F 0.376(2) 0.6985(12) 0.054(2) 0.224(12) Uani 0.446(15) 1 d P B 2
F6' F 0.2841(16) 0.9316(7) 0.0375(16) 0.152(7) Uani 0.446(15) 1 d P B 2
F7 F 0.2721(6) 0.2167(4) 0.3428(4) 0.187(2) Uani 1 1 d . . .
F8 F 0.2840(8) 0.1159(5) 0.4785(4) 0.234(3) Uani 1 1 d . . .
F9 F 0.2538(6) -0.0368(4) 0.4424(5) 0.209(3) Uani 1 1 d . . .
F10 F 0.2469(8) 0.0558(7) 0.3070(4) 0.257(4) Uani 1 1 d . . .
F11 F 0.3954(4) 0.0817(6) 0.3589(7) 0.264(4) Uani 1 1 d . . .
F12 F 0.1328(5) 0.1027(6) 0.4155(7) 0.259(4) Uani 1 1 d . . .
O1 O 0.6709(6) 0.4017(6) 0.3294(6) 0.190(3) 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
C1 0.068(3) 0.068(3) 0.058(3) -0.015(2) 0.002(2) 0.006(2)
C2 0.102(4) 0.081(4) 0.069(3) -0.015(3) 0.003(3) 0.025(3)
C3 0.137(6) 0.065(3) 0.086(4) -0.018(3) 0.016(4) 0.018(4)
C4 0.124(5) 0.061(3) 0.086(4) -0.034(3) 0.018(4) -0.008(3)
C5 0.089(3) 0.066(3) 0.065(3) -0.032(2) 0.007(3) -0.005(2)
C6 0.061(3) 0.062(3) 0.056(2) -0.023(2) 0.008(2) -0.001(2)
C7 0.105(4) 0.092(4) 0.081(3) -0.053(3) 0.005(3) -0.022(3)
C8 0.074(3) 0.107(4) 0.071(3) -0.048(3) -0.004(3) -0.005(3)
C9 0.058(3) 0.078(3) 0.055(2) -0.027(2) -0.001(2) 0.007(2)
C10 0.092(4) 0.184(8) 0.091(4) -0.079(5) -0.026(4) 0.010(5)
C11 0.103(5) 0.171(8) 0.096(5) -0.057(5) -0.040(4) 0.040(5)
C12 0.105(4) 0.124(5) 0.064(3) -0.025(3) -0.010(3) 0.043(4)
C13 0.075(3) 0.079(3) 0.055(3) -0.016(2) -0.001(2) 0.018(2)
C14 0.078(3) 0.065(3) 0.070(3) -0.009(2) 0.014(2) 0.006(2)
C15 0.067(3) 0.055(2) 0.066(3) -0.014(2) -0.004(2) 0.004(2)
C16 0.062(3) 0.048(2) 0.076(3) -0.001(2) -0.004(2) 0.0000(19)
C17 0.066(3) 0.065(3) 0.100(4) -0.001(3) -0.010(3) -0.001(2)
C18 0.089(4) 0.076(4) 0.115(5) 0.008(3) -0.034(4) -0.017(3)
C19 0.133(6) 0.077(4) 0.091(4) -0.006(3) -0.036(4) -0.019(4)
C20 0.105(4) 0.071(3) 0.082(4) -0.015(3) -0.019(3) -0.006(3)
C21 0.073(3) 0.050(2) 0.070(3) -0.007(2) -0.006(2) -0.003(2)
C22 0.074(17) 0.042(9) 0.097(17) -0.019(10) 0.004(12) 0.029(9)
C23 0.053(6) 0.103(10) 0.069(7) -0.028(7) -0.008(5) 0.002(6)
C24 0.045(5) 0.084(8) 0.069(7) -0.020(6) 0.005(4) 0.012(5)
C25 0.061(7) 0.067(10) 0.084(10) -0.021(7) 0.011(6) 0.003(6)
C26 0.060(9) 0.073(10) 0.074(11) -0.018(8) -0.003(8) -0.011(7)
C27 0.038(11) 0.104(19) 0.081(18) -0.019(12) 0.027(10) -0.010(10)
C22' 0.057(15) 0.116(19) 0.091(17) -0.033(15) 0.006(12) -0.003(11)
C23' 0.065(8) 0.059(7) 0.104(11) -0.005(7) 0.018(7) 0.027(6)
C24' 0.072(7) 0.075(8) 0.112(10) -0.009(7) -0.021(7) 0.003(6)
C25' 0.078(8) 0.053(8) 0.115(15) -0.013(7) -0.028(9) 0.009(6)
C26' 0.050(8) 0.084(11) 0.081(15) -0.030(10) -0.008(8) 0.017(7)
C27' 0.088(18) 0.032(8) 0.072(16) -0.007(8) -0.023(11) 0.008(8)
C28 0.054(2) 0.061(3) 0.065(3) -0.014(2) -0.009(2) -0.0019(19)
C29 0.053(2) 0.050(2) 0.072(3) -0.013(2) -0.015(2) 0.0048(18)
C30 0.077(3) 0.068(3) 0.090(3) -0.033(3) -0.019(3) 0.007(2)
C31 0.084(4) 0.081(4) 0.117(5) -0.044(3) -0.036(3) 0.007(3)
C32 0.075(4) 0.069(3) 0.128(5) -0.027(3) -0.035(3) -0.009(3)
C33 0.057(3) 0.059(3) 0.092(3) -0.008(2) -0.015(2) -0.002(2)
C34 0.062(3) 0.046(2) 0.065(3) -0.0054(19) -0.018(2) 0.0007(18)
C35 0.058(3) 0.088(3) 0.065(3) -0.017(2) -0.005(2) -0.002(2)
C36 0.118(6) 0.215(11) 0.147(7) -0.098(7) 0.020(5) -0.071(7)
C37 0.242(16) 1.01(6) 0.168(11) -0.15(2) -0.021(11) -0.33(3)
C38 0.231(15) 0.208(15) 0.49(3) -0.169(18) 0.001(17) 0.012(12)
N1 0.059(2) 0.062(2) 0.055(2) -0.0186(17) -0.0005(16) 0.0004(16)
N2 0.051(2) 0.060(2) 0.062(2) -0.0124(17) -0.0047(16) 0.0014(15)
N3 0.054(2) 0.055(2) 0.064(2) -0.0140(17) -0.0030(18) 0.0020(16)
N4 0.056(2) 0.053(2) 0.070(2) -0.0109(17) 0.0051(18) 0.0046(16)
N5 0.060(2) 0.058(2) 0.074(2) -0.0144(19) 0.0006(18) 0.0058(17)
P1 0.0691(8) 0.0679(8) 0.0807(9) -0.0215(7) -0.0064(6) -0.0043(6)
P2 0.0809(9) 0.0810(9) 0.0828(9) -0.0370(7) -0.0092(7) 0.0054(7)
F1 0.154(13) 0.161(11) 0.131(9) -0.008(7) 0.023(8) -0.104(10)
F2 0.097(7) 0.28(2) 0.261(19) -0.232(19) 0.035(9) -0.048(10)
F3 0.126(8) 0.31(2) 0.25(2) -0.23(2) -0.022(12) 0.034(12)
F4 0.20(2) 0.121(8) 0.255(15) 0.058(10) -0.044(12) -0.082(10)
F5 0.117(8) 0.156(10) 0.135(8) -0.027(6) -0.058(7) 0.003(6)
F6 0.129(8) 0.167(12) 0.167(10) -0.020(9) -0.071(7) 0.025(8)
F1' 0.080(7) 0.192(18) 0.219(19) -0.126(16) 0.022(9) -0.035(8)
F2' 0.28(3) 0.22(2) 0.077(7) -0.067(10) 0.034(9) -0.058(17)
F3' 0.31(3) 0.36(3) 0.054(6) -0.032(12) 0.000(10) -0.04(3)
F4' 0.060(6) 0.30(3) 0.29(3) -0.21(3) 0.020(12) -0.056(14)
F5' 0.22(2) 0.100(9) 0.36(3) -0.083(14) -0.06(2) 0.068(11)
F6' 0.173(15) 0.051(5) 0.209(17) -0.017(7) -0.025(13) 0.023(6)
F7 0.226(6) 0.103(3) 0.188(5) 0.007(3) -0.018(4) 0.010(3)
F8 0.440(11) 0.178(5) 0.123(4) -0.073(4) -0.102(5) 0.001(6)
F9 0.278(7) 0.074(3) 0.247(6) -0.016(3) -0.027(5) -0.021(3)
F10 0.360(10) 0.317(9) 0.152(5) -0.132(6) -0.076(6) -0.038(7)
F11 0.097(3) 0.223(6) 0.520(13) -0.235(8) 0.055(5) -0.017(4)
F12 0.095(3) 0.217(6) 0.491(13) -0.182(8) 0.011(5) 0.017(4)
O1 0.143(5) 0.199(6) 0.276(8) -0.139(6) -0.023(5) -0.055(4)

_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 1.356(7) . ?
C1 C6 1.435(6) . ?
C1 C35 1.491(7) . ?
C2 C3 1.398(9) . ?
C3 C4 1.344(9) . ?
C4 C5 1.425(7) . ?
C5 C7 1.393(8) . ?
C5 C6 1.420(6) . ?
C6 N1 1.352(5) . ?
C7 C8 1.385(8) . ?
C8 C10 1.425(8) . ?
C8 C9 1.429(7) . ?
C9 N1 1.344(5) . ?
C9 C13 1.442(6) . ?
C10 C11 1.335(10) . ?
C11 C12 1.411(10) . ?
C12 C13 1.352(7) . ?
C13 C14 1.483(7) . ?
C14 N4 1.474(6) . ?
C15 N5 1.318(6) . ?
C15 N4 1.329(5) . ?
C16 C17 1.386(7) . ?
C16 N4 1.387(6) . ?
C16 C21 1.394(6) . ?
C17 C18 1.369(8) . ?
C18 C19 1.390(9) . ?
C19 C20 1.379(8) . ?
C20 C21 1.384(7) . ?
C21 N5 1.395(6) . ?
C22 N5 1.470(13) . ?
C22 C23 1.494(15) . ?
C23 C24 1.532(12) . ?
C24 C25 1.554(14) . ?
C25 C26 1.540(16) . ?
C26 C27 1.513(17) . ?
C27 N3 1.493(12) . ?
C22' N5 1.499(15) . ?
C22' C23' 1.518(17) . ?
C23' C24' 1.500(13) . ?
C24' C25' 1.533(15) . ?
C25' C26' 1.541(16) . ?
C26' C27' 1.526(15) . ?
C27' N3 1.454(14) . ?
C28 N3 1.323(5) . ?
C28 N2 1.327(5) . ?
C29 C34 1.385(6) . ?
C29 C30 1.388(6) . ?
C29 N3 1.389(5) . ?
C30 C31 1.366(7) . ?
C31 C32 1.372(8) . ?
C32 C33 1.387(7) . ?
C33 C34 1.386(6) . ?
C34 N2 1.397(5) . ?
C35 N2 1.491(5) . ?
C36 O1 1.148(9) . ?
C36 C37 1.500(19) . ?
C36 C38 1.525(16) . ?
P1 F2' 1.436(13) . ?
P1 F1 1.465(9) . ?
P1 F4' 1.470(11) . ?
P1 F6' 1.489(9) . ?
P1 F3' 1.508(14) . ?
P1 F5' 1.528(12) . ?
P1 F6 1.535(8) . ?
P1 F3 1.550(11) . ?
P1 F2 1.550(9) . ?
P1 F4 1.563(12) . ?
P1 F5 1.559(8) . ?
P1 F1' 1.648(13) . ?
P2 F11 1.484(5) . ?
P2 F12 1.497(5) . ?
P2 F8 1.502(5) . ?
P2 F9 1.507(5) . ?
P2 F10 1.511(5) . ?
P2 F7 1.565(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
C2 C1 C6 119.3(5) . . ?
C2 C1 C35 121.1(5) . . ?
C6 C1 C35 119.6(4) . . ?
C1 C2 C3 122.0(6) . . ?
C4 C3 C2 120.6(6) . . ?
C3 C4 C5 120.2(6) . . ?
C7 C5 C6 117.2(5) . . ?
C7 C5 C4 123.4(5) . . ?
C6 C5 C4 119.4(5) . . ?
N1 C6 C5 123.4(4) . . ?
N1 C6 C1 118.2(4) . . ?
C5 C6 C1 118.3(4) . . ?
C8 C7 C5 121.1(5) . . ?
C7 C8 C10 123.8(6) . . ?
C7 C8 C9 117.3(5) . . ?
C10 C8 C9 118.9(6) . . ?
N1 C9 C8 123.3(5) . . ?
N1 C9 C13 118.4(4) . . ?
C8 C9 C13 118.3(5) . . ?
C11 C10 C8 121.3(7) . . ?
C10 C11 C12 119.7(6) . . ?
C13 C12 C11 122.7(6) . . ?
C12 C13 C9 118.9(5) . . ?
C12 C13 C14 121.4(5) . . ?
C9 C13 C14 119.6(4) . . ?
N4 C14 C13 112.8(4) . . ?
N5 C15 N4 110.8(4) . . ?
C17 C16 N4 131.8(5) . . ?
C17 C16 C21 121.6(5) . . ?
N4 C16 C21 106.6(4) . . ?
C18 C17 C16 116.4(6) . . ?
C17 C18 C19 121.8(6) . . ?
C20 C19 C18 122.6(6) . . ?
C19 C20 C21 115.6(6) . . ?
C20 C21 C16 122.0(5) . . ?
C20 C21 N5 131.9(5) . . ?
C16 C21 N5 106.1(4) . . ?
N5 C22 C23 117.3(10) . . ?
C22 C23 C24 111.3(16) . . ?
C23 C24 C25 114.4(11) . . ?
C26 C25 C24 111.5(14) . . ?
C27 C26 C25 111(2) . . ?
N3 C27 C26 114(2) . . ?
N5 C22' C23' 110.4(13) . . ?
C24' C23' C22' 119.2(18) . . ?
C23' C24' C25' 117.8(11) . . ?
C24' C25' C26' 112.0(15) . . ?
C27' C26' C25' 113.3(18) . . ?
N3 C27' C26' 113.4(18) . . ?
N3 C28 N2 110.2(4) . . ?
C34 C29 C30 121.6(4) . . ?
C34 C29 N3 106.3(4) . . ?
C30 C29 N3 132.0(4) . . ?
C31 C30 C29 115.6(5) . . ?
C30 C31 C32 123.5(5) . . ?
C31 C32 C33 121.5(5) . . ?
C32 C33 C34 115.6(5) . . ?
C29 C34 C33 122.2(4) . . ?
C29 C34 N2 106.6(4) . . ?
C33 C34 N2 131.2(4) . . ?
C1 C35 N2 112.3(4) . . ?
O1 C36 C37 116.4(16) . . ?
O1 C36 C38 123.0(13) . . ?
C37 C36 C38 120.6(14) . . ?
C9 N1 C6 117.7(4) . . ?
C28 N2 C34 108.1(4) . . ?
C28 N2 C35 126.4(4) . . ?
C34 N2 C35 125.5(3) . . ?
C28 N3 C29 108.8(4) . . ?
C28 N3 C27' 125.9(10) . . ?
C29 N3 C27' 125.4(10) . . ?
C28 N3 C27 124.0(12) . . ?
C29 N3 C27 127.3(12) . . ?
C27' N3 C27 2.1(18) . . ?
C15 N4 C16 108.1(4) . . ?
C15 N4 C14 125.2(4) . . ?
C16 N4 C14 125.9(4) . . ?
C15 N5 C21 108.4(4) . . ?
C15 N5 C22 121.7(14) . . ?
C21 N5 C22 129.8(13) . . ?
C15 N5 C22' 127.8(15) . . ?
C21 N5 C22' 123.7(15) . . ?
C22 N5 C22' 6(3) . . ?
F2' P1 F1 112.2(10) . . ?
F2' P1 F4' 88.2(14) . . ?
F1 P1 F4' 145.9(18) . . ?
F2' P1 F6' 92.5(13) . . ?
F1 P1 F6' 114.1(10) . . ?
F4' P1 F6' 90.8(13) . . ?
F2' P1 F3' 176.9(14) . . ?
F1 P1 F3' 65.3(12) . . ?
F4' P1 F3' 94.9(16) . . ?
F6' P1 F3' 87.1(12) . . ?
F2' P1 F5' 87.5(12) . . ?
F1 P1 F5' 61.2(10) . . ?
F4' P1 F5' 94.4(14) . . ?
F6' P1 F5' 174.8(11) . . ?
F3' P1 F5' 92.6(19) . . ?
F2' P1 F6 62.5(10) . . ?
F1 P1 F6 90.1(8) . . ?
F4' P1 F6 123.9(17) . . ?
F6' P1 F6 48.4(7) . . ?
F3' P1 F6 115.2(13) . . ?
F5' P1 F6 127.6(12) . . ?
F2' P1 F3 144.0(16) . . ?
F1 P1 F3 87.5(11) . . ?
F4' P1 F3 91.1(8) . . ?
F6' P1 F3 51.5(8) . . ?
F3' P1 F3 35.8(11) . . ?
F5' P1 F3 128.4(17) . . ?
F6 P1 F3 88.8(9) . . ?
F2' P1 F2 38.1(10) . . ?
F1 P1 F2 90.4(9) . . ?
F4' P1 F2 90.0(6) . . ?
F6' P1 F2 130.5(14) . . ?
F3' P1 F2 142.1(18) . . ?
F5' P1 F2 49.5(9) . . ?
F6 P1 F2 92.2(10) . . ?
F3 P1 F2 177.7(15) . . ?
F2' P1 F4 69.3(10) . . ?
F1 P1 F4 177.9(11) . . ?
F4' P1 F4 34.7(13) . . ?
F6' P1 F4 64.0(8) . . ?
F3' P1 F4 113.2(15) . . ?
F5' P1 F4 120.7(13) . . ?
F6 P1 F4 89.2(9) . . ?
F3 P1 F4 90.4(12) . . ?
F2 P1 F4 91.6(11) . . ?
F2' P1 F5 117.2(12) . . ?
F1 P1 F5 96.9(10) . . ?
F4' P1 F5 49.0(12) . . ?
F6' P1 F5 124.9(11) . . ?
F3' P1 F5 65.4(12) . . ?
F5' P1 F5 59.4(9) . . ?
F6 P1 F5 172.2(9) . . ?
F3 P1 F5 88.2(9) . . ?
F2 P1 F5 91.0(9) . . ?
F4 P1 F5 83.6(7) . . ?
F2' P1 F1' 87.8(12) . . ?
F1 P1 F1' 35.4(7) . . ?
F4' P1 F1' 175.5(9) . . ?
F6' P1 F1' 91.3(9) . . ?
F3' P1 F1' 89.2(13) . . ?
F5' P1 F1' 83.5(10) . . ?
F6 P1 F1' 55.4(8) . . ?
F3 P1 F1' 93.3(8) . . ?
F2 P1 F1' 85.6(7) . . ?
F4 P1 F1' 144.3(12) . . ?
F5 P1 F1' 131.9(12) . . ?
F11 P2 F12 173.4(5) . . ?
F11 P2 F8 92.9(5) . . ?
F12 P2 F8 90.8(5) . . ?
F11 P2 F9 93.8(4) . . ?
F12 P2 F9 91.4(4) . . ?
F8 P2 F9 95.1(4) . . ?
F11 P2 F10 86.7(5) . . ?
F12 P2 F10 89.7(5) . . ?
F8 P2 F10 178.7(4) . . ?
F9 P2 F10 83.7(4) . . ?
F11 P2 F7 88.2(4) . . ?
F12 P2 F7 86.7(4) . . ?
F8 P2 F7 84.2(3) . . ?
F9 P2 F7 177.9(4) . . ?
F10 P2 F7 97.1(4) . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 914122'