# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is © The Royal Society of Chemistry 2013

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_compound_C3
#TrackingRef 'depositc3.cif.data'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C35 H32 Cu I N3 , F6 P'
_chemical_formula_sum            'C35 H32 Cu F6 I N3 P'
_chemical_formula_weight         830.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
F F 0.0171 0.0103 '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                   11.8031(6)
_cell_length_b                   12.1213(6)
_cell_length_c                   14.0357(7)
_cell_angle_alpha                91.4930(10)
_cell_angle_beta                 113.8990(10)
_cell_angle_gamma                111.5580(10)
_cell_volume                     1670.95(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    171(2)
_cell_measurement_reflns_used    6314
_cell_measurement_theta_min      3
_cell_measurement_theta_max      26

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             828
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_T_max  0.602
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      171(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  SIEMENS_SMART_1K_CCD
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         488
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1600
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            20122
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         28.50
_reflns_number_total             8042
_reflns_number_gt                6675
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'SMART (Siemens, 1995)'
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-97 (Sheldrick, 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^)+(0.03P)^2^+1.3P] 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         8042
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0754
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.007
_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
Cu1 Cu 0.36708(3) 0.61996(2) 0.24881(2) 0.02290(7) Uani 1 1 d . . .
I1 I 0.788524(18) 1.040759(16) 0.095103(15) 0.04136(6) Uani 1 1 d . . .
P1 P 0.0000 1.0000 0.5000 0.02598(17) Uani 1 2 d S . .
N1 N 0.28684(17) 0.45703(15) 0.27934(14) 0.0192(3) Uani 1 1 d . . .
C13 C 0.4166(2) 0.38115(19) 0.22529(18) 0.0221(4) Uani 1 1 d . . .
N3 N 0.48402(19) 0.72768(16) 0.19743(15) 0.0238(4) Uani 1 1 d . . .
F1 F -0.03777(18) 1.02473(16) 0.59345(14) 0.0492(4) Uani 1 1 d . . .
F2 F 0.10479(15) 0.95176(14) 0.57854(14) 0.0448(4) Uani 1 1 d . . .
N2 N 0.25384(17) 0.65687(15) 0.31826(14) 0.0197(4) Uani 1 1 d . . .
F3 F -0.11656(16) 0.86536(14) 0.46155(13) 0.0465(4) Uani 1 1 d . . .
F4 F -0.00661(17) 0.41964(17) -0.09528(13) 0.0512(4) Uani 1 1 d . . .
F5 F -0.16116(15) 0.45924(18) -0.06145(13) 0.0508(4) Uani 1 1 d . . .
C11 C 0.1714(2) 0.55290(19) 0.33246(16) 0.0191(4) Uani 1 1 d . . .
C22 C 0.3411(2) 0.87105(18) 0.32563(18) 0.0215(4) Uani 1 1 d . . .
C33 C 0.6571(2) 0.9035(2) 0.1362(2) 0.0293(5) Uani 1 1 d . . .
C1 C 0.3120(2) 0.36067(19) 0.26433(17) 0.0216(4) Uani 1 1 d . . .
C4 C 0.1148(2) 0.33582(19) 0.33168(17) 0.0220(4) Uani 1 1 d . . .
C26 C 0.3864(2) 1.0333(2) 0.23214(19) 0.0262(5) Uani 1 1 d . . .
H26A H 0.3543 1.0766 0.1796 0.031 Uiso 1 1 calc R . .
C28 C 0.5399(2) 0.8450(2) 0.47424(19) 0.0292(5) Uani 1 1 d . . .
H28A H 0.5339 0.7690 0.4423 0.044 Uiso 1 1 calc R . .
H28B H 0.4880 0.8276 0.5158 0.044 Uiso 1 1 calc R . .
H28C H 0.6354 0.8979 0.5210 0.044 Uiso 1 1 calc R . .
C12 C 0.1906(2) 0.44528(18) 0.31317(16) 0.0190(4) Uani 1 1 d . . .
C7 C 0.0731(2) 0.5468(2) 0.36648(18) 0.0230(4) Uani 1 1 d . . .
C24 C 0.5713(2) 1.0061(2) 0.3685(2) 0.0282(5) Uani 1 1 d . . .
H24A H 0.6664 1.0311 0.4098 0.034 Uiso 1 1 calc R . .
C8 C 0.0636(2) 0.6571(2) 0.38737(19) 0.0275(5) Uani 1 1 d . . .
H8A H -0.0016 0.6582 0.4103 0.033 Uiso 1 1 calc R . .
C23 C 0.4818(2) 0.90737(19) 0.38729(18) 0.0233(4) Uani 1 1 d . . .
C17 C 0.4747(3) 0.3715(2) 0.0804(2) 0.0308(5) Uani 1 1 d . . .
H17A H 0.4474 0.3456 0.0071 0.037 Uiso 1 1 calc R . .
C18 C 0.3752(2) 0.3414(2) 0.11676(19) 0.0262(5) Uani 1 1 d . . .
C15 C 0.6493(2) 0.4748(2) 0.2549(2) 0.0289(5) Uani 1 1 d . . .
H15A H 0.7429 0.5204 0.3020 0.035 Uiso 1 1 calc R . .
C14 C 0.5545(2) 0.4473(2) 0.29528(19) 0.0259(5) Uani 1 1 d . . .
C27 C 0.2928(2) 0.9351(2) 0.24832(18) 0.0243(5) Uani 1 1 d . . .
C2 C 0.2426(2) 0.2489(2) 0.28447(19) 0.0271(5) Uani 1 1 d . . .
H2A H 0.2636 0.1821 0.2752 0.033 Uiso 1 1 calc R . .
C6 C -0.0071(2) 0.4321(2) 0.38029(19) 0.0277(5) Uani 1 1 d . . .
H6A H -0.0761 0.4266 0.4009 0.033 Uiso 1 1 calc R . .
C31 C 0.6192(2) 0.7580(2) 0.24234(19) 0.0293(5) Uani 1 1 d . . .
H31A H 0.6552 0.7180 0.2965 0.035 Uiso 1 1 calc R . .
C32 C 0.7081(2) 0.8442(2) 0.2138(2) 0.0308(5) Uani 1 1 d . . .
H32A H 0.8025 0.8620 0.2471 0.037 Uiso 1 1 calc R . .
C25 C 0.5261(2) 1.0693(2) 0.2913(2) 0.0296(5) Uani 1 1 d . . .
F6 F 0.0229(2) 0.61223(18) -0.05698(16) 0.0611(5) Uani 1 1 d . . .
C10 C 0.2441(2) 0.76014(19) 0.33948(17) 0.0210(4) Uani 1 1 d . . .
C16 C 0.6117(3) 0.4379(2) 0.1476(2) 0.0303(5) Uani 1 1 d . . .
C35 C 0.4362(2) 0.7850(2) 0.1205(2) 0.0310(5) Uani 1 1 d . . .
H35A H 0.3412 0.7648 0.0871 0.037 Uiso 1 1 calc R . .
C5 C 0.0132(2) 0.3317(2) 0.36473(19) 0.0265(5) Uani 1 1 d . . .
H5A H -0.0405 0.2575 0.3758 0.032 Uiso 1 1 calc R . .
C3 C 0.1445(2) 0.2361(2) 0.31750(19) 0.0265(5) Uani 1 1 d . . .
H3A H 0.0971 0.1605 0.3307 0.032 Uiso 1 1 calc R . .
C29 C 0.6265(3) 1.1751(3) 0.2721(3) 0.0476(7) Uani 1 1 d . . .
H29A H 0.6753 1.2425 0.3337 0.071 Uiso 1 1 calc R . .
H29B H 0.5776 1.2010 0.2084 0.071 Uiso 1 1 calc R . .
H29C H 0.6918 1.1506 0.2617 0.071 Uiso 1 1 calc R . .
C30 C 0.1417(3) 0.8979(2) 0.1797(2) 0.0362(6) Uani 1 1 d . . .
H30A H 0.1287 0.9391 0.1195 0.054 Uiso 1 1 calc R . .
H30B H 0.1024 0.9206 0.2224 0.054 Uiso 1 1 calc R . .
H30C H 0.0965 0.8099 0.1530 0.054 Uiso 1 1 calc R . .
C9 C 0.1480(2) 0.7621(2) 0.37471(19) 0.0270(5) Uani 1 1 d . . .
H9A H 0.1422 0.8363 0.3895 0.032 Uiso 1 1 calc R . .
C34 C 0.5185(3) 0.8721(2) 0.0876(2) 0.0361(6) Uani 1 1 d . . .
H34A H 0.4804 0.9098 0.0322 0.043 Uiso 1 1 calc R . .
C21 C 0.2270(3) 0.2723(2) 0.0405(2) 0.0359(6) Uani 1 1 d . . .
H21A H 0.2173 0.2563 -0.0318 0.054 Uiso 1 1 calc R . .
H21B H 0.1766 0.3203 0.0427 0.054 Uiso 1 1 calc R . .
H21C H 0.1906 0.1952 0.0611 0.054 Uiso 1 1 calc R . .
C19 C 0.6014(3) 0.4893(3) 0.4123(2) 0.0379(6) Uani 1 1 d . . .
H19A H 0.7008 0.5203 0.4500 0.057 Uiso 1 1 calc R . .
H19B H 0.5606 0.4211 0.4410 0.057 Uiso 1 1 calc R . .
H19C H 0.5733 0.5538 0.4218 0.057 Uiso 1 1 calc R . .
P2 P 0.0000 0.5000 0.0000 0.02866(19) Uani 1 2 d S . .
C20 C 0.7176(3) 0.4675(3) 0.1074(3) 0.0457(7) Uani 1 1 d . . .
H20A H 0.7560 0.4070 0.1194 0.069 Uiso 1 1 calc R . .
H20B H 0.7901 0.5480 0.1456 0.069 Uiso 1 1 calc R . .
H20C H 0.6756 0.4667 0.0311 0.069 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
Cu1 0.02290(13) 0.02143(13) 0.02609(15) 0.00674(11) 0.01475(11) 0.00653(11)
I1 0.03582(10) 0.04017(11) 0.04528(11) 0.01617(8) 0.02467(8) 0.00495(8)
P1 0.0246(4) 0.0256(4) 0.0331(5) 0.0111(3) 0.0152(4) 0.0129(3)
N1 0.0193(8) 0.0181(8) 0.0202(9) 0.0031(7) 0.0095(7) 0.0071(7)
C13 0.0284(11) 0.0194(10) 0.0273(12) 0.0086(9) 0.0163(9) 0.0143(9)
N3 0.0243(9) 0.0217(9) 0.0283(10) 0.0062(8) 0.0153(8) 0.0082(8)
F1 0.0647(11) 0.0549(10) 0.0555(11) 0.0208(8) 0.0430(9) 0.0340(9)
F2 0.0361(8) 0.0448(9) 0.0551(10) 0.0232(8) 0.0139(8) 0.0250(7)
N2 0.0184(8) 0.0191(8) 0.0216(9) 0.0038(7) 0.0095(7) 0.0071(7)
F3 0.0401(9) 0.0317(8) 0.0486(10) 0.0115(7) 0.0117(8) 0.0039(7)
F4 0.0413(9) 0.0682(12) 0.0382(9) -0.0104(8) 0.0156(8) 0.0203(8)
F5 0.0231(7) 0.0855(13) 0.0339(9) 0.0012(8) 0.0082(7) 0.0181(8)
C11 0.0181(9) 0.0215(10) 0.0180(10) 0.0038(8) 0.0088(8) 0.0077(8)
C22 0.0245(10) 0.0154(9) 0.0276(12) 0.0020(8) 0.0138(9) 0.0090(8)
C33 0.0297(12) 0.0246(11) 0.0332(13) 0.0048(10) 0.0199(10) 0.0042(9)
C1 0.0237(10) 0.0218(10) 0.0209(11) 0.0053(8) 0.0106(9) 0.0104(9)
C4 0.0206(10) 0.0226(10) 0.0223(11) 0.0061(8) 0.0111(9) 0.0069(8)
C26 0.0357(12) 0.0212(11) 0.0304(12) 0.0082(9) 0.0186(10) 0.0162(10)
C28 0.0277(12) 0.0288(12) 0.0292(13) 0.0052(10) 0.0084(10) 0.0145(10)
C12 0.0178(9) 0.0196(10) 0.0188(10) 0.0038(8) 0.0083(8) 0.0066(8)
C7 0.0219(10) 0.0256(11) 0.0256(11) 0.0067(9) 0.0131(9) 0.0109(9)
C24 0.0238(11) 0.0222(11) 0.0388(14) 0.0014(10) 0.0147(10) 0.0092(9)
C8 0.0251(11) 0.0310(12) 0.0345(13) 0.0072(10) 0.0187(10) 0.0141(10)
C23 0.0247(11) 0.0182(10) 0.0283(12) 0.0011(9) 0.0121(9) 0.0100(9)
C17 0.0396(13) 0.0371(13) 0.0259(12) 0.0066(10) 0.0190(11) 0.0215(11)
C18 0.0284(11) 0.0252(11) 0.0279(12) 0.0037(9) 0.0128(10) 0.0139(9)
C15 0.0243(11) 0.0287(12) 0.0382(14) 0.0093(10) 0.0164(10) 0.0125(9)
C14 0.0276(11) 0.0250(11) 0.0278(12) 0.0061(9) 0.0126(10) 0.0132(9)
C27 0.0256(11) 0.0218(11) 0.0275(12) 0.0025(9) 0.0124(9) 0.0113(9)
C2 0.0329(12) 0.0201(11) 0.0339(13) 0.0076(9) 0.0184(10) 0.0126(9)
C6 0.0219(11) 0.0298(12) 0.0351(13) 0.0083(10) 0.0181(10) 0.0085(9)
C31 0.0288(12) 0.0308(12) 0.0283(12) 0.0093(10) 0.0132(10) 0.0114(10)
C32 0.0233(11) 0.0336(13) 0.0319(13) 0.0074(10) 0.0123(10) 0.0079(10)
C25 0.0322(12) 0.0195(11) 0.0435(14) 0.0054(10) 0.0237(11) 0.0096(9)
F6 0.0679(12) 0.0614(12) 0.0675(13) 0.0343(10) 0.0393(11) 0.0292(10)
C10 0.0221(10) 0.0195(10) 0.0221(11) 0.0039(8) 0.0095(9) 0.0096(8)
C16 0.0342(13) 0.0322(12) 0.0373(14) 0.0124(10) 0.0229(11) 0.0187(11)
C35 0.0255(11) 0.0332(13) 0.0383(14) 0.0127(11) 0.0166(11) 0.0130(10)
C5 0.0231(11) 0.0241(11) 0.0323(13) 0.0076(9) 0.0165(10) 0.0049(9)
C3 0.0293(12) 0.0183(10) 0.0324(13) 0.0082(9) 0.0166(10) 0.0070(9)
C29 0.0440(16) 0.0319(14) 0.079(2) 0.0223(14) 0.0400(16) 0.0139(12)
C30 0.0297(13) 0.0345(13) 0.0405(15) 0.0122(11) 0.0100(11) 0.0154(11)
C9 0.0273(11) 0.0253(11) 0.0344(13) 0.0046(10) 0.0163(10) 0.0145(9)
C34 0.0324(13) 0.0364(14) 0.0413(15) 0.0206(12) 0.0176(12) 0.0138(11)
C21 0.0318(13) 0.0408(14) 0.0303(14) -0.0014(11) 0.0106(11) 0.0142(11)
C19 0.0304(13) 0.0511(16) 0.0259(13) 0.0020(11) 0.0095(11) 0.0143(12)
P2 0.0209(4) 0.0389(5) 0.0230(4) 0.0034(4) 0.0090(3) 0.0102(4)
C20 0.0433(16) 0.0622(19) 0.0515(18) 0.0179(15) 0.0350(14) 0.0262(14)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.9135(18) . ?
Cu1 N1 1.9948(18) . ?
Cu1 N2 2.0997(17) . ?
I1 C33 2.094(2) . ?
P1 F2 1.5960(14) . ?
P1 F2 1.5960(14) 2_576 ?
P1 F3 1.5969(15) 2_576 ?
P1 F3 1.5969(15) . ?
P1 F1 1.6001(16) . ?
P1 F1 1.6002(16) 2_576 ?
N1 C1 1.338(3) . ?
N1 C12 1.363(3) . ?
C13 C14 1.401(3) . ?
C13 C18 1.406(3) . ?
C13 C1 1.489(3) . ?
N3 C35 1.343(3) . ?
N3 C31 1.349(3) . ?
N2 C10 1.336(3) . ?
N2 C11 1.358(3) . ?
F4 P2 1.5922(15) . ?
F5 P2 1.6013(14) . ?
C11 C7 1.403(3) . ?
C11 C12 1.440(3) . ?
C22 C27 1.404(3) . ?
C22 C23 1.407(3) . ?
C22 C10 1.490(3) . ?
C33 C32 1.376(4) . ?
C33 C34 1.383(3) . ?
C1 C2 1.406(3) . ?
C4 C12 1.401(3) . ?
C4 C3 1.407(3) . ?
C4 C5 1.437(3) . ?
C26 C25 1.394(3) . ?
C26 C27 1.393(3) . ?
C28 C23 1.511(3) . ?
C7 C8 1.415(3) . ?
C7 C6 1.436(3) . ?
C24 C25 1.385(4) . ?
C24 C23 1.390(3) . ?
C8 C9 1.366(3) . ?
C17 C16 1.386(4) . ?
C17 C18 1.397(3) . ?
C18 C21 1.506(3) . ?
C15 C14 1.391(3) . ?
C15 C16 1.393(3) . ?
C14 C19 1.508(3) . ?
C27 C30 1.518(3) . ?
C2 C3 1.373(3) . ?
C6 C5 1.352(3) . ?
C31 C32 1.381(3) . ?
C25 C29 1.511(3) . ?
F6 P2 1.5889(18) . ?
C10 C9 1.416(3) . ?
C16 C20 1.503(3) . ?
C35 C34 1.381(3) . ?
P2 F6 1.5890(18) 2_565 ?
P2 F4 1.5922(15) 2_565 ?
P2 F5 1.6013(14) 2_565 ?

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
N3 Cu1 N1 150.04(7) . . ?
N3 Cu1 N2 128.66(7) . . ?
N1 Cu1 N2 81.25(7) . . ?
F2 P1 F2 179.998(1) . 2_576 ?
F2 P1 F3 90.62(8) . 2_576 ?
F2 P1 F3 89.38(8) 2_576 2_576 ?
F2 P1 F3 89.38(8) . . ?
F2 P1 F3 90.62(8) 2_576 . ?
F3 P1 F3 180.0 2_576 . ?
F2 P1 F1 89.09(9) . . ?
F2 P1 F1 90.91(9) 2_576 . ?
F3 P1 F1 89.87(9) 2_576 . ?
F3 P1 F1 90.13(9) . . ?
F2 P1 F1 90.91(9) . 2_576 ?
F2 P1 F1 89.09(9) 2_576 2_576 ?
F3 P1 F1 90.13(9) 2_576 2_576 ?
F3 P1 F1 89.87(9) . 2_576 ?
F1 P1 F1 179.998(1) . 2_576 ?
C1 N1 C12 118.98(18) . . ?
C1 N1 Cu1 127.22(14) . . ?
C12 N1 Cu1 113.68(13) . . ?
C14 C13 C18 120.6(2) . . ?
C14 C13 C1 119.7(2) . . ?
C18 C13 C1 119.5(2) . . ?
C35 N3 C31 116.8(2) . . ?
C35 N3 Cu1 120.77(15) . . ?
C31 N3 Cu1 122.19(16) . . ?
C10 N2 C11 119.08(18) . . ?
C10 N2 Cu1 130.20(14) . . ?
C11 N2 Cu1 110.41(13) . . ?
N2 C11 C7 123.50(19) . . ?
N2 C11 C12 116.77(18) . . ?
C7 C11 C12 119.72(19) . . ?
C27 C22 C23 120.4(2) . . ?
C27 C22 C10 120.35(19) . . ?
C23 C22 C10 119.15(19) . . ?
C32 C33 C34 118.8(2) . . ?
C32 C33 I1 120.26(17) . . ?
C34 C33 I1 120.98(19) . . ?
N1 C1 C2 121.13(19) . . ?
N1 C1 C13 115.29(18) . . ?
C2 C1 C13 123.58(19) . . ?
C12 C4 C3 117.30(19) . . ?
C12 C4 C5 118.8(2) . . ?
C3 C4 C5 123.9(2) . . ?
C25 C26 C27 121.4(2) . . ?
N1 C12 C4 122.90(19) . . ?
N1 C12 C11 116.82(18) . . ?
C4 C12 C11 120.27(18) . . ?
C11 C7 C8 116.4(2) . . ?
C11 C7 C6 118.68(19) . . ?
C8 C7 C6 124.9(2) . . ?
C25 C24 C23 122.1(2) . . ?
C9 C8 C7 120.1(2) . . ?
C24 C23 C22 118.5(2) . . ?
C24 C23 C28 118.6(2) . . ?
C22 C23 C28 122.9(2) . . ?
C16 C17 C18 122.3(2) . . ?
C17 C18 C13 118.3(2) . . ?
C17 C18 C21 120.6(2) . . ?
C13 C18 C21 121.0(2) . . ?
C14 C15 C16 122.2(2) . . ?
C15 C14 C13 118.7(2) . . ?
C15 C14 C19 119.8(2) . . ?
C13 C14 C19 121.5(2) . . ?
C26 C27 C22 118.9(2) . . ?
C26 C27 C30 119.2(2) . . ?
C22 C27 C30 121.9(2) . . ?
C3 C2 C1 120.2(2) . . ?
C5 C6 C7 121.6(2) . . ?
N3 C31 C32 123.5(2) . . ?
C33 C32 C31 118.7(2) . . ?
C24 C25 C26 118.6(2) . . ?
C24 C25 C29 120.6(2) . . ?
C26 C25 C29 120.9(2) . . ?
N2 C10 C9 121.0(2) . . ?
N2 C10 C22 115.98(18) . . ?
C9 C10 C22 122.98(19) . . ?
C17 C16 C15 117.8(2) . . ?
C17 C16 C20 121.5(2) . . ?
C15 C16 C20 120.6(2) . . ?
N3 C35 C34 123.1(2) . . ?
C6 C5 C4 120.9(2) . . ?
C2 C3 C4 119.4(2) . . ?
C8 C9 C10 119.8(2) . . ?
C35 C34 C33 119.1(2) . . ?
F6 P2 F6 180.0 . 2_565 ?
F6 P2 F4 90.16(10) . 2_565 ?
F6 P2 F4 89.84(10) 2_565 2_565 ?
F6 P2 F4 89.84(10) . . ?
F6 P2 F4 90.16(10) 2_565 . ?
F4 P2 F4 180.0 2_565 . ?
F6 P2 F5 89.96(10) . . ?
F6 P2 F5 90.04(10) 2_565 . ?
F4 P2 F5 89.80(8) 2_565 . ?
F4 P2 F5 90.20(8) . . ?
F6 P2 F5 90.04(10) . 2_565 ?
F6 P2 F5 89.96(10) 2_565 2_565 ?
F4 P2 F5 90.20(8) 2_565 2_565 ?
F4 P2 F5 89.80(8) . 2_565 ?
F5 P2 F5 180.0 . 2_565 ?

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 Cu1 N1 C1 1.2(3) . . . . ?
N2 Cu1 N1 C1 -175.75(19) . . . . ?
N3 Cu1 N1 C12 -174.73(15) . . . . ?
N2 Cu1 N1 C12 8.34(14) . . . . ?
N1 Cu1 N3 C35 125.16(19) . . . . ?
N2 Cu1 N3 C35 -58.7(2) . . . . ?
N1 Cu1 N3 C31 -60.9(3) . . . . ?
N2 Cu1 N3 C31 115.24(18) . . . . ?
N3 Cu1 N2 C10 -0.6(2) . . . . ?
N1 Cu1 N2 C10 177.4(2) . . . . ?
N3 Cu1 N2 C11 172.80(13) . . . . ?
N1 Cu1 N2 C11 -9.16(14) . . . . ?
C10 N2 C11 C7 1.4(3) . . . . ?
Cu1 N2 C11 C7 -172.87(17) . . . . ?
C10 N2 C11 C12 -177.18(19) . . . . ?
Cu1 N2 C11 C12 8.6(2) . . . . ?
C12 N1 C1 C2 -1.0(3) . . . . ?
Cu1 N1 C1 C2 -176.74(16) . . . . ?
C12 N1 C1 C13 178.82(18) . . . . ?
Cu1 N1 C1 C13 3.1(3) . . . . ?
C14 C13 C1 N1 74.6(3) . . . . ?
C18 C13 C1 N1 -100.8(2) . . . . ?
C14 C13 C1 C2 -105.6(3) . . . . ?
C18 C13 C1 C2 79.0(3) . . . . ?
C1 N1 C12 C4 -0.9(3) . . . . ?
Cu1 N1 C12 C4 175.34(16) . . . . ?
C1 N1 C12 C11 177.44(19) . . . . ?
Cu1 N1 C12 C11 -6.3(2) . . . . ?
C3 C4 C12 N1 2.1(3) . . . . ?
C5 C4 C12 N1 -178.5(2) . . . . ?
C3 C4 C12 C11 -176.2(2) . . . . ?
C5 C4 C12 C11 3.2(3) . . . . ?
N2 C11 C12 N1 -1.9(3) . . . . ?
C7 C11 C12 N1 179.43(19) . . . . ?
N2 C11 C12 C4 176.49(19) . . . . ?
C7 C11 C12 C4 -2.1(3) . . . . ?
N2 C11 C7 C8 -0.7(3) . . . . ?
C12 C11 C7 C8 177.8(2) . . . . ?
N2 C11 C7 C6 -179.1(2) . . . . ?
C12 C11 C7 C6 -0.6(3) . . . . ?
C11 C7 C8 C9 -0.3(3) . . . . ?
C6 C7 C8 C9 177.9(2) . . . . ?
C25 C24 C23 C22 0.0(3) . . . . ?
C25 C24 C23 C28 -179.0(2) . . . . ?
C27 C22 C23 C24 -1.2(3) . . . . ?
C10 C22 C23 C24 175.68(19) . . . . ?
C27 C22 C23 C28 177.7(2) . . . . ?
C10 C22 C23 C28 -5.4(3) . . . . ?
C16 C17 C18 C13 0.6(4) . . . . ?
C16 C17 C18 C21 178.2(2) . . . . ?
C14 C13 C18 C17 -1.2(3) . . . . ?
C1 C13 C18 C17 174.2(2) . . . . ?
C14 C13 C18 C21 -178.8(2) . . . . ?
C1 C13 C18 C21 -3.4(3) . . . . ?
C16 C15 C14 C13 -0.6(3) . . . . ?
C16 C15 C14 C19 179.7(2) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
C1 C13 C14 C15 -174.2(2) . . . . ?
C18 C13 C14 C19 -179.1(2) . . . . ?
C1 C13 C14 C19 5.5(3) . . . . ?
C25 C26 C27 C22 -0.4(3) . . . . ?
C25 C26 C27 C30 -178.5(2) . . . . ?
C23 C22 C27 C26 1.4(3) . . . . ?
C10 C22 C27 C26 -175.44(19) . . . . ?
C23 C22 C27 C30 179.5(2) . . . . ?
C10 C22 C27 C30 2.6(3) . . . . ?
N1 C1 C2 C3 1.7(3) . . . . ?
C13 C1 C2 C3 -178.1(2) . . . . ?
C11 C7 C6 C5 2.2(3) . . . . ?
C8 C7 C6 C5 -176.0(2) . . . . ?
C35 N3 C31 C32 0.6(4) . . . . ?
Cu1 N3 C31 C32 -173.58(18) . . . . ?
C34 C33 C32 C31 -2.0(4) . . . . ?
I1 C33 C32 C31 177.08(18) . . . . ?
N3 C31 C32 C33 0.7(4) . . . . ?
C23 C24 C25 C26 1.0(3) . . . . ?
C23 C24 C25 C29 -179.1(2) . . . . ?
C27 C26 C25 C24 -0.7(3) . . . . ?
C27 C26 C25 C29 179.3(2) . . . . ?
C11 N2 C10 C9 -1.0(3) . . . . ?
Cu1 N2 C10 C9 171.94(16) . . . . ?
C11 N2 C10 C22 177.94(19) . . . . ?
Cu1 N2 C10 C22 -9.1(3) . . . . ?
C27 C22 C10 N2 116.2(2) . . . . ?
C23 C22 C10 N2 -60.7(3) . . . . ?
C27 C22 C10 C9 -64.9(3) . . . . ?
C23 C22 C10 C9 118.2(2) . . . . ?
C18 C17 C16 C15 0.0(4) . . . . ?
C18 C17 C16 C20 178.9(2) . . . . ?
C14 C15 C16 C17 0.0(4) . . . . ?
C14 C15 C16 C20 -178.9(2) . . . . ?
C31 N3 C35 C34 -0.6(4) . . . . ?
Cu1 N3 C35 C34 173.7(2) . . . . ?
C7 C6 C5 C4 -1.2(4) . . . . ?
C12 C4 C5 C6 -1.6(3) . . . . ?
C3 C4 C5 C6 177.8(2) . . . . ?
C1 C2 C3 C4 -0.4(4) . . . . ?
C12 C4 C3 C2 -1.4(3) . . . . ?
C5 C4 C3 C2 179.3(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
N2 C10 C9 C8 0.0(3) . . . . ?
C22 C10 C9 C8 -178.9(2) . . . . ?
N3 C35 C34 C33 -0.8(4) . . . . ?
C32 C33 C34 C35 2.0(4) . . . . ?
I1 C33 C34 C35 -177.00(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.071

#===END



_database_code_depnum_ccdc_archive 'CCDC 933109'