# Electronic Supplementary Material (ESI) for Dalton Transactions
# 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
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_C2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H35 Cu N5 O4, F6 P'
_chemical_formula_sum            'C43 H35 Cu F6 N5 O4 P'
_chemical_formula_weight         894.27

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'
Cu Cu 0.3201 1.2651 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.6732(5)
_cell_length_b                   13.5845(6)
_cell_length_c                   14.7036(7)
_cell_angle_alpha                96.9600(10)
_cell_angle_beta                 107.7750(10)
_cell_angle_gamma                103.6190(10)
_cell_volume                     1929.62(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      3
_cell_measurement_theta_max      28

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             916
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      170(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         662
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  1200
_diffrn_standards_decay_%        0.0
_diffrn_reflns_number            23103
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         28.20
_reflns_number_total             9038
_reflns_number_gt                7880
_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, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_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^+1.1P] 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         9038
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0884
_refine_ls_wR_factor_gt          0.0844
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Cu1 Cu 0.23359(2) 0.245135(15) 0.246812(16) 0.02468(7) Uani 1 1 d . . .
N2 N 0.03313(13) 0.21096(10) 0.15017(10) 0.0197(3) Uani 1 1 d . . .
O1 O 0.31835(13) 0.06896(10) 0.45731(9) 0.0313(3) Uani 1 1 d . . .
N1 N 0.18724(13) 0.08973(10) 0.22579(10) 0.0195(3) Uani 1 1 d . . .
N3 N 0.38110(14) 0.33622(11) 0.21131(11) 0.0251(3) Uani 1 1 d . . .
O2 O 0.48401(13) 0.09255(11) 0.19968(10) 0.0332(3) Uani 1 1 d . . .
O4 O 0.12416(14) 0.38407(10) 0.02844(10) 0.0327(3) Uani 1 1 d . . .
C11 C -0.02345(16) 0.10690(12) 0.11848(11) 0.0195(3) Uani 1 1 d . . .
N4 N 0.29188(14) 0.37115(10) 0.36173(10) 0.0227(3) Uani 1 1 d . . .
C12 C 0.05830(16) 0.04168(12) 0.15966(11) 0.0197(3) Uani 1 1 d . . .
C21 C 0.02438(17) 0.38674(13) 0.14876(13) 0.0239(3) Uani 1 1 d . . .
C13 C 0.40751(17) 0.08430(12) 0.33197(13) 0.0236(3) Uani 1 1 d . . .
O3 O -0.08134(15) 0.37735(10) 0.26593(10) 0.0365(3) Uani 1 1 d . . .
C7 C -0.15407(16) 0.06142(13) 0.04676(12) 0.0225(3) Uani 1 1 d . . .
C1 C 0.26587(16) 0.03056(13) 0.26176(12) 0.0219(3) Uani 1 1 d . . .
C4 C 0.00533(17) -0.06663(12) 0.12853(12) 0.0229(3) Uani 1 1 d . . .
C10 C -0.04024(17) 0.27281(13) 0.11243(12) 0.0221(3) Uani 1 1 d . . .
C38 C 0.24620(17) 0.38700(13) 0.43703(13) 0.0257(3) Uani 1 1 d . . .
C18 C 0.51753(18) 0.11351(13) 0.29865(14) 0.0271(4) Uani 1 1 d . . .
C34 C 0.37597(17) 0.45387(13) 0.34542(13) 0.0252(3) Uani 1 1 d . . .
C14 C 0.43174(18) 0.10202(13) 0.43247(13) 0.0260(4) Uani 1 1 d . . .
C22 C 0.00121(19) 0.43894(14) 0.22726(14) 0.0285(4) Uani 1 1 d . . .
C5 C -0.12808(18) -0.11034(13) 0.05463(13) 0.0271(4) Uani 1 1 d . . .
H5A H -0.1637 -0.1834 0.0330 0.032 Uiso 1 1 calc R . .
C9 C -0.17208(18) 0.23354(14) 0.04088(13) 0.0267(4) Uani 1 1 d . . .
H9A H -0.2219 0.2795 0.0157 0.032 Uiso 1 1 calc R . .
C2 C 0.21949(18) -0.07814(13) 0.23531(14) 0.0284(4) Uani 1 1 d . . .
H2A H 0.2777 -0.1179 0.2631 0.034 Uiso 1 1 calc R . .
C6 C -0.20366(18) -0.04907(14) 0.01541(13) 0.0273(4) Uani 1 1 d . . .
H6A H -0.2913 -0.0798 -0.0339 0.033 Uiso 1 1 calc R . .
C15 C 0.5643(2) 0.14960(14) 0.49897(14) 0.0327(4) Uani 1 1 d . . .
H15A H 0.5810 0.1625 0.5672 0.039 Uiso 1 1 calc R . .
C26 C 0.10787(18) 0.44227(14) 0.10434(13) 0.0272(4) Uani 1 1 d . . .
C8 C -0.22843(17) 0.12853(14) 0.00766(13) 0.0271(4) Uani 1 1 d . . .
H8A H -0.3169 0.1014 -0.0413 0.033 Uiso 1 1 calc R . .
C25 C 0.1685(2) 0.54887(14) 0.13792(15) 0.0348(4) Uani 1 1 d . . .
H25A H 0.2256 0.5868 0.1080 0.042 Uiso 1 1 calc R . .
C40 C 0.06829(19) 0.21127(15) 0.39355(14) 0.0310(4) Uani 1 1 d . . .
H40A H 0.0579 0.2054 0.3264 0.037 Uiso 1 1 calc R . .
C39 C 0.16015(18) 0.29786(14) 0.46188(13) 0.0271(4) Uani 1 1 d . . .
C23 C 0.0606(2) 0.54554(15) 0.26101(15) 0.0354(4) Uani 1 1 d . . .
H23A H 0.0444 0.5813 0.3140 0.042 Uiso 1 1 calc R . .
C33 C 0.43369(17) 0.43254(13) 0.26765(13) 0.0251(3) Uani 1 1 d . . .
C19 C 0.3377(2) 0.08935(17) 0.55942(14) 0.0390(5) Uani 1 1 d . . .
H19A H 0.4023 0.0542 0.5938 0.059 Uiso 1 1 calc R . .
H19B H 0.2493 0.0637 0.5684 0.059 Uiso 1 1 calc R . .
H19C H 0.3746 0.1641 0.5859 0.059 Uiso 1 1 calc R . .
C28 C 0.2041(2) 0.43713(17) -0.02262(16) 0.0395(5) Uani 1 1 d . . .
H28A H 0.1610 0.4875 -0.0516 0.059 Uiso 1 1 calc R . .
H28B H 0.2090 0.3870 -0.0743 0.059 Uiso 1 1 calc R . .
H28C H 0.2970 0.4733 0.0231 0.059 Uiso 1 1 calc R . .
C37 C 0.2810(2) 0.48529(14) 0.49541(14) 0.0318(4) Uani 1 1 d . . .
H37A H 0.2487 0.4943 0.5484 0.038 Uiso 1 1 calc R . .
C35 C 0.41072(19) 0.55382(14) 0.40018(14) 0.0311(4) Uani 1 1 d . . .
H35A H 0.4670 0.6105 0.3854 0.037 Uiso 1 1 calc R . .
C36 C 0.3623(2) 0.56920(14) 0.47595(15) 0.0349(4) Uani 1 1 d . . .
H36A H 0.3847 0.6366 0.5142 0.042 Uiso 1 1 calc R . .
C24 C 0.1434(2) 0.59790(15) 0.21573(16) 0.0387(5) Uani 1 1 d . . .
H24A H 0.1847 0.6704 0.2390 0.046 Uiso 1 1 calc R . .
C29 C 0.43012(19) 0.31322(14) 0.14023(14) 0.0309(4) Uani 1 1 d . . .
H29A H 0.3928 0.2455 0.1004 0.037 Uiso 1 1 calc R . .
C16 C 0.67085(19) 0.17761(15) 0.46369(16) 0.0364(4) Uani 1 1 d . . .
H16A H 0.7613 0.2096 0.5089 0.044 Uiso 1 1 calc R . .
C3 C 0.09010(19) -0.12678(13) 0.16931(14) 0.0288(4) Uani 1 1 d . . .
H3A H 0.0581 -0.2002 0.1513 0.035 Uiso 1 1 calc R . .
C32 C 0.5383(2) 0.50591(15) 0.25435(15) 0.0364(4) Uani 1 1 d . . .
H32A H 0.5762 0.5727 0.2959 0.044 Uiso 1 1 calc R . .
C17 C 0.65034(19) 0.16057(14) 0.36474(15) 0.0336(4) Uani 1 1 d . . .
H17A H 0.7253 0.1806 0.3423 0.040 Uiso 1 1 calc R . .
N5 N 0.17601(18) 0.30983(14) 0.55765(12) 0.0372(4) Uani 1 1 d . . .
C30 C 0.5322(2) 0.38294(16) 0.12187(15) 0.0371(4) Uani 1 1 d . . .
H30A H 0.5639 0.3639 0.0705 0.045 Uiso 1 1 calc R . .
C43 C 0.1016(2) 0.23363(18) 0.58561(16) 0.0422(5) Uani 1 1 d . . .
H43A H 0.1133 0.2411 0.6530 0.051 Uiso 1 1 calc R . .
C31 C 0.5865(2) 0.48074(17) 0.18020(16) 0.0430(5) Uani 1 1 d . . .
H31A H 0.6567 0.5306 0.1695 0.052 Uiso 1 1 calc R . .
C20 C 0.5945(2) 0.10882(18) 0.16185(17) 0.0423(5) Uani 1 1 d . . .
H20A H 0.6469 0.1823 0.1811 0.063 Uiso 1 1 calc R . .
H20B H 0.5571 0.0881 0.0904 0.063 Uiso 1 1 calc R . .
H20C H 0.6551 0.0672 0.1881 0.063 Uiso 1 1 calc R . .
C41 C -0.0081(2) 0.13347(16) 0.42421(16) 0.0366(4) Uani 1 1 d . . .
H41A H -0.0711 0.0733 0.3786 0.044 Uiso 1 1 calc R . .
C42 C 0.0089(2) 0.14484(17) 0.52239(16) 0.0389(5) Uani 1 1 d . . .
H42A H -0.0419 0.0928 0.5457 0.047 Uiso 1 1 calc R . .
C27 C -0.1088(3) 0.42621(18) 0.34605(17) 0.0452(5) Uani 1 1 d . . .
H27A H -0.0229 0.4559 0.4016 0.068 Uiso 1 1 calc R . .
H27B H -0.1729 0.3750 0.3645 0.068 Uiso 1 1 calc R . .
H27C H -0.1497 0.4814 0.3271 0.068 Uiso 1 1 calc R . .
P1 P 0.56611(5) 0.78696(4) 0.16310(4) 0.03385(12) Uani 1 1 d . . .
F1 F 0.58522(17) 0.73636(10) 0.25670(9) 0.0580(4) Uani 1 1 d . . .
F3 F 0.67050(15) 0.73495(12) 0.13373(13) 0.0639(4) Uani 1 1 d . . .
F2 F 0.54451(15) 0.83634(12) 0.06829(10) 0.0552(4) Uani 1 1 d . . .
F5 F 0.44252(14) 0.68668(12) 0.10019(10) 0.0619(4) Uani 1 1 d . . .
F4 F 0.46125(19) 0.83931(15) 0.19163(13) 0.0775(5) Uani 1 1 d . . .
F6 F 0.68920(18) 0.88669(11) 0.22522(11) 0.0690(5) 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
Cu1 0.02059(11) 0.01772(10) 0.03004(12) 0.00105(8) 0.00481(8) 0.00225(8)
N2 0.0191(6) 0.0198(6) 0.0201(7) 0.0041(5) 0.0068(5) 0.0053(5)
O1 0.0306(7) 0.0379(7) 0.0254(6) 0.0049(5) 0.0092(5) 0.0110(6)
N1 0.0175(6) 0.0199(6) 0.0202(7) 0.0038(5) 0.0062(5) 0.0044(5)
N3 0.0224(7) 0.0219(7) 0.0282(8) 0.0036(6) 0.0063(6) 0.0056(5)
O2 0.0261(6) 0.0435(8) 0.0328(7) 0.0136(6) 0.0122(6) 0.0097(6)
O4 0.0387(7) 0.0305(7) 0.0374(7) 0.0131(6) 0.0212(6) 0.0117(6)
C11 0.0195(7) 0.0201(7) 0.0192(7) 0.0039(6) 0.0084(6) 0.0041(6)
N4 0.0210(7) 0.0209(7) 0.0237(7) 0.0032(5) 0.0047(6) 0.0060(5)
C12 0.0198(7) 0.0199(7) 0.0191(7) 0.0034(6) 0.0077(6) 0.0044(6)
C21 0.0236(8) 0.0222(8) 0.0266(8) 0.0080(7) 0.0060(7) 0.0101(6)
C13 0.0208(8) 0.0200(8) 0.0280(9) 0.0059(6) 0.0037(7) 0.0081(6)
O3 0.0463(8) 0.0335(7) 0.0372(8) 0.0056(6) 0.0248(7) 0.0123(6)
C7 0.0204(8) 0.0260(8) 0.0200(8) 0.0049(6) 0.0072(6) 0.0044(6)
C1 0.0213(8) 0.0229(8) 0.0224(8) 0.0057(6) 0.0079(6) 0.0071(6)
C4 0.0228(8) 0.0204(8) 0.0245(8) 0.0037(6) 0.0090(7) 0.0037(6)
C10 0.0231(8) 0.0237(8) 0.0222(8) 0.0061(6) 0.0098(7) 0.0086(6)
C38 0.0229(8) 0.0267(9) 0.0257(9) 0.0040(7) 0.0045(7) 0.0100(7)
C18 0.0248(8) 0.0242(8) 0.0332(9) 0.0104(7) 0.0079(7) 0.0095(7)
C34 0.0237(8) 0.0212(8) 0.0271(9) 0.0041(7) 0.0042(7) 0.0063(6)
C14 0.0271(8) 0.0207(8) 0.0299(9) 0.0054(7) 0.0063(7) 0.0108(7)
C22 0.0306(9) 0.0264(9) 0.0308(9) 0.0075(7) 0.0091(7) 0.0134(7)
C5 0.0252(8) 0.0196(8) 0.0298(9) 0.0007(7) 0.0070(7) -0.0001(6)
C9 0.0244(8) 0.0313(9) 0.0265(9) 0.0109(7) 0.0068(7) 0.0122(7)
C2 0.0287(9) 0.0222(8) 0.0345(10) 0.0089(7) 0.0072(8) 0.0112(7)
C6 0.0214(8) 0.0276(9) 0.0245(9) 0.0013(7) 0.0033(7) -0.0003(7)
C15 0.0332(10) 0.0283(9) 0.0290(9) 0.0013(7) 0.0000(8) 0.0117(8)
C26 0.0261(9) 0.0268(9) 0.0308(9) 0.0107(7) 0.0079(7) 0.0117(7)
C8 0.0197(8) 0.0349(9) 0.0233(8) 0.0075(7) 0.0031(7) 0.0063(7)
C25 0.0333(10) 0.0268(9) 0.0436(11) 0.0163(8) 0.0104(9) 0.0068(8)
C40 0.0276(9) 0.0337(10) 0.0300(9) 0.0034(8) 0.0097(8) 0.0075(7)
C39 0.0245(8) 0.0302(9) 0.0286(9) 0.0058(7) 0.0091(7) 0.0116(7)
C23 0.0423(11) 0.0276(9) 0.0359(10) 0.0034(8) 0.0096(9) 0.0165(8)
C33 0.0237(8) 0.0215(8) 0.0251(8) 0.0047(6) 0.0029(7) 0.0046(6)
C19 0.0465(12) 0.0440(12) 0.0286(10) 0.0041(9) 0.0140(9) 0.0169(9)
C28 0.0418(11) 0.0444(12) 0.0467(12) 0.0230(10) 0.0273(10) 0.0161(9)
C37 0.0349(10) 0.0307(9) 0.0301(9) 0.0011(7) 0.0104(8) 0.0135(8)
C35 0.0326(9) 0.0212(8) 0.0342(10) 0.0042(7) 0.0065(8) 0.0053(7)
C36 0.0401(11) 0.0224(9) 0.0374(11) -0.0024(8) 0.0084(9) 0.0109(8)
C24 0.0427(11) 0.0225(9) 0.0438(12) 0.0067(8) 0.0055(9) 0.0092(8)
C29 0.0291(9) 0.0288(9) 0.0308(10) 0.0013(7) 0.0085(8) 0.0060(7)
C16 0.0233(9) 0.0285(9) 0.0452(12) 0.0014(8) -0.0020(8) 0.0063(7)
C3 0.0312(9) 0.0169(8) 0.0356(10) 0.0038(7) 0.0096(8) 0.0055(7)
C32 0.0419(11) 0.0263(9) 0.0324(10) 0.0022(8) 0.0127(9) -0.0038(8)
C17 0.0216(8) 0.0285(9) 0.0477(12) 0.0092(8) 0.0082(8) 0.0059(7)
N5 0.0387(9) 0.0415(9) 0.0287(8) 0.0067(7) 0.0104(7) 0.0083(7)
C30 0.0380(11) 0.0424(11) 0.0308(10) 0.0061(8) 0.0160(9) 0.0064(9)
C43 0.0437(12) 0.0523(13) 0.0338(11) 0.0156(9) 0.0166(9) 0.0121(10)
C31 0.0436(12) 0.0411(11) 0.0385(11) 0.0090(9) 0.0188(10) -0.0048(9)
C20 0.0353(11) 0.0551(13) 0.0453(12) 0.0182(10) 0.0225(10) 0.0140(10)
C41 0.0294(10) 0.0343(10) 0.0437(12) 0.0070(9) 0.0117(9) 0.0066(8)
C42 0.0338(10) 0.0442(12) 0.0451(12) 0.0196(9) 0.0179(9) 0.0122(9)
C27 0.0564(14) 0.0463(12) 0.0437(12) 0.0053(10) 0.0296(11) 0.0204(11)
P1 0.0348(3) 0.0394(3) 0.0279(2) 0.0058(2) 0.0080(2) 0.0163(2)
F1 0.0911(11) 0.0453(8) 0.0343(7) 0.0127(6) 0.0092(7) 0.0278(7)
F3 0.0523(8) 0.0597(9) 0.0918(12) 0.0096(8) 0.0350(8) 0.0282(7)
F2 0.0543(8) 0.0755(10) 0.0417(7) 0.0267(7) 0.0189(6) 0.0191(7)
F5 0.0480(8) 0.0753(10) 0.0405(7) 0.0053(7) 0.0119(6) -0.0144(7)
F4 0.0979(13) 0.1116(14) 0.0760(11) 0.0444(10) 0.0576(10) 0.0786(12)
F6 0.0823(11) 0.0390(8) 0.0567(9) -0.0002(7) -0.0033(8) 0.0054(7)

_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 2.0058(15) . ?
Cu1 N1 2.0133(13) . ?
Cu1 N4 2.0804(14) . ?
Cu1 N2 2.0805(13) . ?
N2 C10 1.336(2) . ?
N2 C11 1.359(2) . ?
O1 C14 1.361(2) . ?
O1 C19 1.434(2) . ?
N1 C1 1.334(2) . ?
N1 C12 1.368(2) . ?
N3 C29 1.340(2) . ?
N3 C33 1.349(2) . ?
O2 C18 1.364(2) . ?
O2 C20 1.434(2) . ?
O4 C26 1.367(2) . ?
O4 C28 1.429(2) . ?
C11 C7 1.406(2) . ?
C11 C12 1.444(2) . ?
N4 C38 1.353(2) . ?
N4 C34 1.359(2) . ?
C12 C4 1.407(2) . ?
C21 C26 1.396(2) . ?
C21 C22 1.398(2) . ?
C21 C10 1.493(2) . ?
C13 C18 1.398(2) . ?
C13 C14 1.400(2) . ?
C13 C1 1.493(2) . ?
O3 C22 1.369(2) . ?
O3 C27 1.424(2) . ?
C7 C8 1.407(2) . ?
C7 C6 1.434(2) . ?
C1 C2 1.406(2) . ?
C4 C3 1.408(2) . ?
C4 C5 1.436(2) . ?
C10 C9 1.406(2) . ?
C38 C37 1.397(2) . ?
C38 C39 1.494(2) . ?
C18 C17 1.394(2) . ?
C34 C35 1.395(2) . ?
C34 C33 1.485(3) . ?
C14 C15 1.395(2) . ?
C22 C23 1.395(3) . ?
C5 C6 1.351(3) . ?
C9 C8 1.372(3) . ?
C2 C3 1.372(2) . ?
C15 C16 1.383(3) . ?
C26 C25 1.396(3) . ?
C25 C24 1.382(3) . ?
C40 C41 1.385(3) . ?
C40 C39 1.387(3) . ?
C39 N5 1.351(2) . ?
C23 C24 1.382(3) . ?
C33 C32 1.391(3) . ?
C37 C36 1.378(3) . ?
C35 C36 1.377(3) . ?
C29 C30 1.383(3) . ?
C16 C17 1.385(3) . ?
C32 C31 1.381(3) . ?
N5 C43 1.336(3) . ?
C30 C31 1.376(3) . ?
C43 C42 1.379(3) . ?
C41 C42 1.383(3) . ?
P1 F3 1.5868(14) . ?
P1 F4 1.5885(15) . ?
P1 F6 1.5890(15) . ?
P1 F1 1.5913(14) . ?
P1 F2 1.5968(14) . ?
P1 F5 1.5984(14) . ?

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 125.07(6) . . ?
N3 Cu1 N4 82.54(6) . . ?
N1 Cu1 N4 138.25(6) . . ?
N3 Cu1 N2 116.78(6) . . ?
N1 Cu1 N2 82.28(5) . . ?
N4 Cu1 N2 115.06(5) . . ?
C10 N2 C11 118.23(14) . . ?
C10 N2 Cu1 130.99(11) . . ?
C11 N2 Cu1 110.63(10) . . ?
C14 O1 C19 116.66(15) . . ?
C1 N1 C12 118.02(14) . . ?
C1 N1 Cu1 129.43(11) . . ?
C12 N1 Cu1 112.40(10) . . ?
C29 N3 C33 118.29(15) . . ?
C29 N3 Cu1 128.38(12) . . ?
C33 N3 Cu1 113.33(12) . . ?
C18 O2 C20 117.56(15) . . ?
C26 O4 C28 117.46(15) . . ?
N2 C11 C7 123.22(15) . . ?
N2 C11 C12 117.22(14) . . ?
C7 C11 C12 119.54(14) . . ?
C38 N4 C34 117.92(14) . . ?
C38 N4 Cu1 131.58(12) . . ?
C34 N4 Cu1 109.69(11) . . ?
N1 C12 C4 123.06(15) . . ?
N1 C12 C11 117.34(14) . . ?
C4 C12 C11 119.57(14) . . ?
C26 C21 C22 119.37(16) . . ?
C26 C21 C10 120.32(15) . . ?
C22 C21 C10 120.31(15) . . ?
C18 C13 C14 119.48(16) . . ?
C18 C13 C1 120.69(16) . . ?
C14 C13 C1 119.78(15) . . ?
C22 O3 C27 117.31(16) . . ?
C11 C7 C8 117.27(15) . . ?
C11 C7 C6 119.38(15) . . ?
C8 C7 C6 123.33(15) . . ?
N1 C1 C2 122.23(15) . . ?
N1 C1 C13 117.34(14) . . ?
C2 C1 C13 120.43(15) . . ?
C12 C4 C3 117.42(15) . . ?
C12 C4 C5 119.35(15) . . ?
C3 C4 C5 123.17(15) . . ?
N2 C10 C9 122.12(15) . . ?
N2 C10 C21 117.05(14) . . ?
C9 C10 C21 120.83(15) . . ?
N4 C38 C37 121.64(17) . . ?
N4 C38 C39 120.20(15) . . ?
C37 C38 C39 118.12(16) . . ?
O2 C18 C17 124.33(17) . . ?
O2 C18 C13 115.24(15) . . ?
C17 C18 C13 120.43(17) . . ?
N4 C34 C35 122.44(17) . . ?
N4 C34 C33 116.66(14) . . ?
C35 C34 C33 120.87(16) . . ?
O1 C14 C15 124.77(17) . . ?
O1 C14 C13 114.87(15) . . ?
C15 C14 C13 120.36(17) . . ?
O3 C22 C23 124.75(17) . . ?
O3 C22 C21 114.74(15) . . ?
C23 C22 C21 120.52(18) . . ?
C6 C5 C4 120.94(15) . . ?
C8 C9 C10 119.71(16) . . ?
C3 C2 C1 120.01(16) . . ?
C5 C6 C7 121.20(15) . . ?
C16 C15 C14 118.74(18) . . ?
O4 C26 C21 114.78(15) . . ?
O4 C26 C25 124.64(17) . . ?
C21 C26 C25 120.58(17) . . ?
C9 C8 C7 119.44(15) . . ?
C24 C25 C26 118.48(18) . . ?
C41 C40 C39 119.31(18) . . ?
N5 C39 C40 122.04(17) . . ?
N5 C39 C38 114.01(16) . . ?
C40 C39 C38 123.92(17) . . ?
C24 C23 C22 118.54(18) . . ?
N3 C33 C32 121.31(17) . . ?
N3 C33 C34 116.10(15) . . ?
C32 C33 C34 122.58(16) . . ?
C36 C37 C38 119.88(18) . . ?
C36 C35 C34 119.06(17) . . ?
C35 C36 C37 118.99(17) . . ?
C23 C24 C25 122.51(18) . . ?
N3 C29 C30 123.41(17) . . ?
C15 C16 C17 122.26(17) . . ?
C2 C3 C4 119.24(15) . . ?
C31 C32 C33 119.38(18) . . ?
C16 C17 C18 118.71(18) . . ?
C43 N5 C39 117.61(18) . . ?
C31 C30 C29 118.07(19) . . ?
N5 C43 C42 123.9(2) . . ?
C30 C31 C32 119.51(18) . . ?
C42 C41 C40 118.86(19) . . ?
C43 C42 C41 118.29(19) . . ?
F3 P1 F4 179.52(9) . . ?
F3 P1 F6 90.30(9) . . ?
F4 P1 F6 89.78(11) . . ?
F3 P1 F1 90.60(9) . . ?
F4 P1 F1 89.88(9) . . ?
F6 P1 F1 90.39(8) . . ?
F3 P1 F2 89.63(9) . . ?
F4 P1 F2 89.90(8) . . ?
F6 P1 F2 90.53(8) . . ?
F1 P1 F2 179.05(9) . . ?
F3 P1 F5 89.53(9) . . ?
F4 P1 F5 90.38(10) . . ?
F6 P1 F5 179.74(10) . . ?
F1 P1 F5 89.81(8) . . ?
F2 P1 F5 89.27(8) . . ?

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 N2 C10 -53.14(16) . . . . ?
N1 Cu1 N2 C10 -178.67(15) . . . . ?
N4 Cu1 N2 C10 41.18(16) . . . . ?
N3 Cu1 N2 C11 122.27(11) . . . . ?
N1 Cu1 N2 C11 -3.26(11) . . . . ?
N4 Cu1 N2 C11 -143.41(10) . . . . ?
N3 Cu1 N1 C1 60.61(16) . . . . ?
N4 Cu1 N1 C1 -62.65(17) . . . . ?
N2 Cu1 N1 C1 178.01(15) . . . . ?
N3 Cu1 N1 C12 -114.79(11) . . . . ?
N4 Cu1 N1 C12 121.95(11) . . . . ?
N2 Cu1 N1 C12 2.62(11) . . . . ?
N1 Cu1 N3 C29 28.40(18) . . . . ?
N4 Cu1 N3 C29 174.24(16) . . . . ?
N2 Cu1 N3 C29 -71.41(17) . . . . ?
N1 Cu1 N3 C33 -152.28(11) . . . . ?
N4 Cu1 N3 C33 -6.45(12) . . . . ?
N2 Cu1 N3 C33 107.91(12) . . . . ?
C10 N2 C11 C7 1.2(2) . . . . ?
Cu1 N2 C11 C7 -174.84(12) . . . . ?
C10 N2 C11 C12 179.44(14) . . . . ?
Cu1 N2 C11 C12 3.37(17) . . . . ?
N3 Cu1 N4 C38 -179.58(16) . . . . ?
N1 Cu1 N4 C38 -43.23(18) . . . . ?
N2 Cu1 N4 C38 64.29(16) . . . . ?
N3 Cu1 N4 C34 11.21(11) . . . . ?
N1 Cu1 N4 C34 147.57(11) . . . . ?
N2 Cu1 N4 C34 -104.91(11) . . . . ?
C1 N1 C12 C4 0.3(2) . . . . ?
Cu1 N1 C12 C4 176.24(12) . . . . ?
C1 N1 C12 C11 -177.57(14) . . . . ?
Cu1 N1 C12 C11 -1.60(17) . . . . ?
N2 C11 C12 N1 -1.3(2) . . . . ?
C7 C11 C12 N1 176.98(14) . . . . ?
N2 C11 C12 C4 -179.22(14) . . . . ?
C7 C11 C12 C4 -0.9(2) . . . . ?
N2 C11 C7 C8 -0.6(2) . . . . ?
C12 C11 C7 C8 -178.80(15) . . . . ?
N2 C11 C7 C6 177.90(15) . . . . ?
C12 C11 C7 C6 -0.3(2) . . . . ?
C12 N1 C1 C2 -1.2(2) . . . . ?
Cu1 N1 C1 C2 -176.40(13) . . . . ?
C12 N1 C1 C13 178.54(14) . . . . ?
Cu1 N1 C1 C13 3.4(2) . . . . ?
C18 C13 C1 N1 -89.1(2) . . . . ?
C14 C13 C1 N1 93.52(19) . . . . ?
C18 C13 C1 C2 90.7(2) . . . . ?
C14 C13 C1 C2 -86.7(2) . . . . ?
N1 C12 C4 C3 0.9(2) . . . . ?
C11 C12 C4 C3 178.68(15) . . . . ?
N1 C12 C4 C5 -176.41(15) . . . . ?
C11 C12 C4 C5 1.4(2) . . . . ?
C11 N2 C10 C9 -0.8(2) . . . . ?
Cu1 N2 C10 C9 174.38(12) . . . . ?
C11 N2 C10 C21 179.87(14) . . . . ?
Cu1 N2 C10 C21 -5.0(2) . . . . ?
C26 C21 C10 N2 87.8(2) . . . . ?
C22 C21 C10 N2 -92.6(2) . . . . ?
C26 C21 C10 C9 -91.6(2) . . . . ?
C22 C21 C10 C9 88.1(2) . . . . ?
C34 N4 C38 C37 1.4(2) . . . . ?
Cu1 N4 C38 C37 -167.07(13) . . . . ?
C34 N4 C38 C39 -176.48(15) . . . . ?
Cu1 N4 C38 C39 15.0(2) . . . . ?
C20 O2 C18 C17 7.7(3) . . . . ?
C20 O2 C18 C13 -172.36(16) . . . . ?
C14 C13 C18 O2 179.60(15) . . . . ?
C1 C13 C18 O2 2.2(2) . . . . ?
C14 C13 C18 C17 -0.4(2) . . . . ?
C1 C13 C18 C17 -177.85(16) . . . . ?
C38 N4 C34 C35 -3.1(2) . . . . ?
Cu1 N4 C34 C35 167.81(14) . . . . ?
C38 N4 C34 C33 175.07(15) . . . . ?
Cu1 N4 C34 C33 -14.05(18) . . . . ?
C19 O1 C14 C15 2.9(2) . . . . ?
C19 O1 C14 C13 -177.58(15) . . . . ?
C18 C13 C14 O1 -178.78(15) . . . . ?
C1 C13 C14 O1 -1.3(2) . . . . ?
C18 C13 C14 C15 0.8(2) . . . . ?
C1 C13 C14 C15 178.23(15) . . . . ?
C27 O3 C22 C23 0.4(3) . . . . ?
C27 O3 C22 C21 -179.92(17) . . . . ?
C26 C21 C22 O3 -179.62(15) . . . . ?
C10 C21 C22 O3 0.7(2) . . . . ?
C26 C21 C22 C23 0.1(3) . . . . ?
C10 C21 C22 C23 -179.54(16) . . . . ?
C12 C4 C5 C6 -0.6(3) . . . . ?
C3 C4 C5 C6 -177.74(18) . . . . ?
N2 C10 C9 C8 -0.3(3) . . . . ?
C21 C10 C9 C8 179.06(16) . . . . ?
N1 C1 C2 C3 1.0(3) . . . . ?
C13 C1 C2 C3 -178.76(17) . . . . ?
C4 C5 C6 C7 -0.6(3) . . . . ?
C11 C7 C6 C5 1.1(3) . . . . ?
C8 C7 C6 C5 179.51(17) . . . . ?
O1 C14 C15 C16 178.77(16) . . . . ?
C13 C14 C15 C16 -0.8(3) . . . . ?
C28 O4 C26 C21 177.55(16) . . . . ?
C28 O4 C26 C25 -2.9(3) . . . . ?
C22 C21 C26 O4 179.90(15) . . . . ?
C10 C21 C26 O4 -0.5(2) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C10 C21 C26 C25 179.92(16) . . . . ?
C10 C9 C8 C7 0.9(3) . . . . ?
C11 C7 C8 C9 -0.4(2) . . . . ?
C6 C7 C8 C9 -178.92(16) . . . . ?
O4 C26 C25 C24 -179.79(18) . . . . ?
C21 C26 C25 C24 -0.2(3) . . . . ?
C41 C40 C39 N5 -1.2(3) . . . . ?
C41 C40 C39 C38 -179.09(17) . . . . ?
N4 C38 C39 N5 149.36(16) . . . . ?
C37 C38 C39 N5 -28.6(2) . . . . ?
N4 C38 C39 C40 -32.6(3) . . . . ?
C37 C38 C39 C40 149.43(18) . . . . ?
O3 C22 C23 C24 179.15(18) . . . . ?
C21 C22 C23 C24 -0.5(3) . . . . ?
C29 N3 C33 C32 -1.5(3) . . . . ?
Cu1 N3 C33 C32 179.15(15) . . . . ?
C29 N3 C33 C34 -179.88(16) . . . . ?
Cu1 N3 C33 C34 0.73(19) . . . . ?
N4 C34 C33 N3 9.5(2) . . . . ?
C35 C34 C33 N3 -172.31(16) . . . . ?
N4 C34 C33 C32 -168.88(17) . . . . ?
C35 C34 C33 C32 9.3(3) . . . . ?
N4 C38 C37 C36 0.9(3) . . . . ?
C39 C38 C37 C36 178.82(17) . . . . ?
N4 C34 C35 C36 2.4(3) . . . . ?
C33 C34 C35 C36 -175.68(17) . . . . ?
C34 C35 C36 C37 0.0(3) . . . . ?
C38 C37 C36 C35 -1.6(3) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C26 C25 C24 C23 -0.2(3) . . . . ?
C33 N3 C29 C30 0.3(3) . . . . ?
Cu1 N3 C29 C30 179.57(15) . . . . ?
C14 C15 C16 C17 0.4(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C12 C4 C3 C2 -1.1(3) . . . . ?
C5 C4 C3 C2 176.08(17) . . . . ?
N3 C33 C32 C31 1.9(3) . . . . ?
C34 C33 C32 C31 -179.74(19) . . . . ?
C15 C16 C17 C18 0.0(3) . . . . ?
O2 C18 C17 C16 -179.99(17) . . . . ?
C13 C18 C17 C16 0.1(3) . . . . ?
C40 C39 N5 C43 1.4(3) . . . . ?
C38 C39 N5 C43 179.51(18) . . . . ?
N3 C29 C30 C31 0.4(3) . . . . ?
C39 N5 C43 C42 -0.9(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C33 C32 C31 C30 -1.2(3) . . . . ?
C39 C40 C41 C42 0.4(3) . . . . ?
N5 C43 C42 C41 0.2(3) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.953
_diffrn_reflns_theta_full        26.20
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.054

#===END  
_database_code_depnum_ccdc_archive 'CCDC 931141'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H68 Cu2 F12 N8 O10 P2'
_chemical_formula_weight         1718.44

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Cmca

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

_cell_length_a                   24.1554(12)
_cell_length_b                   14.3528(7)
_cell_length_c                   21.3467(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     7400.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3520
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_correction_T_min  0.8803
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(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            29361
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.52
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3435
_reflns_number_gt                2351
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.1180P)^2^+0.0000P] 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         3435
_refine_ls_number_parameters     357
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1770
_refine_ls_wR_factor_gt          0.1635
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.098
_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
Cu1 Cu -0.20261(3) -0.5000 0.5000 0.0322(3) Uani 1 2 d S . .
C1 C -0.31644(16) -0.5130(3) 0.5328(2) 0.0308(9) Uani 1 1 d . . .
C2 C -0.36653(18) -0.5226(3) 0.5645(2) 0.0427(12) Uani 1 1 d . . .
C3 C -0.36326(19) -0.5459(3) 0.6287(2) 0.0455(12) Uani 1 1 d . . .
H3A H -0.3961 -0.5525 0.6527 0.055 Uiso 1 1 calc R . .
C4 C -0.31276(19) -0.5588(3) 0.6561(2) 0.0385(10) Uani 1 1 d . . .
H4A H -0.3103 -0.5746 0.6992 0.046 Uiso 1 1 calc R . .
C5 C -0.26455(17) -0.5487(3) 0.62028(19) 0.0307(9) Uani 1 1 d . . .
C6 C -0.41698(19) -0.5098(4) 0.5307(3) 0.0599(16) Uani 1 1 d . . .
H6A H -0.4513 -0.5152 0.5522 0.072 Uiso 1 1 calc R . .
C7 C -0.20840(17) -0.5632(3) 0.64745(18) 0.0304(9) Uani 1 1 d . . .
C8 C -0.1798(2) -0.4902(3) 0.67748(19) 0.0360(10) Uani 1 1 d . . .
C9 C -0.1272(2) -0.5043(4) 0.7016(2) 0.0456(11) Uani 1 1 d . . .
H9A H -0.1078 -0.4550 0.7216 0.055 Uiso 1 1 calc R . .
C10 C -0.1036(2) -0.5914(4) 0.6961(2) 0.0486(13) Uani 1 1 d . . .
H10A H -0.0678 -0.6014 0.7131 0.058 Uiso 1 1 calc R . .
C11 C -0.1303(2) -0.6650(4) 0.6667(2) 0.0495(13) Uani 1 1 d . . .
H11A H -0.1130 -0.7242 0.6633 0.059 Uiso 1 1 calc R . .
C12 C -0.1829(2) -0.6500(3) 0.6424(2) 0.0404(11) Uani 1 1 d . . .
C13 C -0.1831(3) -0.3317(4) 0.7120(3) 0.0726(19) Uani 1 1 d . . .
H13A H -0.2069 -0.2765 0.7096 0.109 Uiso 1 1 calc R . .
H13B H -0.1469 -0.3175 0.6936 0.109 Uiso 1 1 calc R . .
H13C H -0.1783 -0.3497 0.7560 0.109 Uiso 1 1 calc R . .
C14 C -0.1881(3) -0.8023(4) 0.5959(3) 0.0648(16) Uani 1 1 d . . .
H14A H -0.2151 -0.8424 0.5747 0.097 Uiso 1 1 calc R . .
H14B H -0.1749 -0.8332 0.6340 0.097 Uiso 1 1 calc R . .
H14C H -0.1568 -0.7905 0.5679 0.097 Uiso 1 1 calc R . .
C15 C -0.0950(3) -0.5271(6) 0.4524(3) 0.0288(18) Uani 0.50 1 d PD . .
C16 C -0.0489(3) -0.5604(7) 0.4199(3) 0.038(2) Uani 0.50 1 d PD . .
C17 C -0.0510(4) -0.6534(7) 0.3985(3) 0.047(2) Uani 0.50 1 d PD . .
H17A H -0.0206 -0.6790 0.3761 0.056 Uiso 0.50 1 calc PR . .
C18 C -0.0960(4) -0.7053(7) 0.4099(4) 0.049(2) Uani 0.50 1 d PD . .
H18A H -0.0980 -0.7681 0.3959 0.059 Uiso 0.50 1 calc PR . .
C19 C -0.1401(11) -0.665(2) 0.4429(8) 0.047(4) Uani 0.50 1 d PD . .
H19A H -0.1718 -0.7026 0.4504 0.056 Uiso 0.50 1 calc PR . .
C20 C 0.0000 -0.4992(6) 0.4096(3) 0.0431(16) Uani 1 2 d S . .
H20A H 0.0311 -0.5217 0.3869 0.052 Uiso 0.50 1 calc PR . .
C21 C 0.0000 -0.4123(6) 0.4324(3) 0.0451(17) Uani 1 2 d S . .
H21A H 0.0314 -0.3735 0.4260 0.054 Uiso 0.50 1 calc PR . .
C22 C -0.0490(4) -0.3750(7) 0.4682(4) 0.040(2) Uani 0.50 1 d PD . .
C23 C -0.0954(3) -0.4342(6) 0.4765(3) 0.0299(17) Uani 0.50 1 d PD . .
C24 C -0.0497(4) -0.2875(7) 0.4939(4) 0.046(2) Uani 0.50 1 d PD . .
H24A H -0.0192 -0.2465 0.4888 0.055 Uiso 0.50 1 calc PR . .
C25 C -0.0953(4) -0.2607(7) 0.5269(5) 0.056(3) Uani 0.50 1 d PD . .
H25A H -0.0959 -0.2004 0.5451 0.068 Uiso 0.50 1 calc PR . .
C26 C -0.1415(10) -0.3198(19) 0.5348(8) 0.046(4) Uani 0.50 1 d PD . .
H26A H -0.1727 -0.2989 0.5580 0.056 Uiso 0.50 1 calc PR . .
N1 N -0.26602(13) -0.5253(2) 0.55988(15) 0.0260(7) Uani 1 1 d . . .
N2 N -0.1409(5) -0.5811(9) 0.4637(4) 0.031(2) Uani 0.50 1 d PD . .
N3 N -0.1414(5) -0.4077(8) 0.5089(4) 0.029(2) Uani 0.50 1 d PD . .
O1 O -0.20840(14) -0.4073(2) 0.67813(15) 0.0436(8) Uani 1 1 d . . .
O2 O -0.21399(15) -0.7154(2) 0.61220(18) 0.0515(9) Uani 1 1 d . . .
O3 O 0.0000 -0.640(2) 0.8291(18) 0.46(2) Uani 1 2 d S . .
P1 P 0.0000 -0.36746(13) 0.81206(10) 0.0467(5) Uani 1 2 d SU . .
F1 F 0.0634(5) -0.3649(11) 0.8038(7) 0.100(4) Uani 0.50 1 d PU A 1
F3 F 0.0000 -0.4787(12) 0.8108(9) 0.097(4) Uani 0.50 2 d SPU A 1
F4 F 0.0000 -0.2579(12) 0.8256(7) 0.069(4) Uani 0.50 2 d SPU A 1
F6 F 0.0000 -0.3675(12) 0.7445(8) 0.118(5) Uani 0.50 2 d SPU A 1
F5 F 0.0000 -0.3748(12) 0.8867(10) 0.113(5) Uani 0.50 2 d SPU A 1
F1A F 0.0642(5) -0.3752(10) 0.8242(6) 0.069(3) Uani 0.50 1 d PU A 2
F4A F 0.0000 -0.2633(11) 0.7968(8) 0.078(4) Uani 0.50 2 d SPU A 2
F3A F 0.0000 -0.4755(11) 0.8390(5) 0.058(3) Uani 0.50 2 d SPU A 2
F6A F 0.0000 -0.4202(10) 0.7468(6) 0.079(3) Uani 0.50 2 d SPU A 2
F5A F 0.0000 -0.3354(11) 0.8853(9) 0.098(4) Uani 0.50 2 d SPU A 2

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 0.0181(4) 0.0386(4) 0.0401(4) 0.0000(3) 0.000 0.000
C1 0.0202(19) 0.027(2) 0.045(2) -0.0188(18) 0.0037(17) -0.0027(16)
C2 0.024(2) 0.046(3) 0.058(3) -0.029(2) 0.009(2) -0.0065(19)
C3 0.034(3) 0.044(3) 0.058(3) -0.025(2) 0.021(2) -0.013(2)
C4 0.036(2) 0.033(2) 0.045(2) -0.0120(19) 0.012(2) -0.0074(19)
C5 0.030(2) 0.020(2) 0.042(2) -0.0117(17) 0.0068(18) -0.0020(16)
C6 0.017(2) 0.090(4) 0.073(3) -0.042(3) 0.007(2) -0.006(3)
C7 0.032(2) 0.028(2) 0.031(2) 0.0020(15) 0.0053(17) 0.0005(18)
C8 0.041(2) 0.035(2) 0.032(2) 0.0011(17) 0.0008(18) 0.003(2)
C9 0.040(2) 0.060(3) 0.037(2) 0.004(2) -0.0043(19) -0.008(2)
C10 0.036(3) 0.069(4) 0.041(2) 0.019(2) 0.005(2) 0.014(2)
C11 0.045(3) 0.046(3) 0.057(3) 0.017(2) 0.011(2) 0.015(2)
C12 0.042(3) 0.032(2) 0.047(3) 0.0064(19) 0.016(2) 0.002(2)
C13 0.080(4) 0.044(3) 0.094(5) -0.031(3) -0.031(4) -0.003(3)
C14 0.081(4) 0.028(3) 0.085(4) -0.004(2) 0.026(3) 0.019(3)
C15 0.020(4) 0.046(5) 0.021(3) 0.005(3) -0.004(3) 0.006(3)
C16 0.030(5) 0.059(6) 0.025(4) 0.004(4) -0.005(3) 0.007(4)
C17 0.044(6) 0.062(7) 0.034(5) -0.009(4) 0.008(4) 0.023(5)
C18 0.052(6) 0.042(6) 0.053(6) -0.015(5) -0.002(5) 0.009(5)
C19 0.037(7) 0.024(9) 0.079(12) 0.002(9) 0.003(9) -0.002(6)
C20 0.027(3) 0.069(5) 0.033(3) 0.013(3) 0.000 0.000
C21 0.024(3) 0.067(5) 0.044(4) 0.022(4) 0.000 0.000
C22 0.029(5) 0.046(5) 0.044(5) 0.018(4) -0.010(4) -0.002(4)
C23 0.024(4) 0.036(4) 0.030(4) 0.012(3) -0.006(3) -0.005(4)
C24 0.037(5) 0.036(5) 0.063(6) 0.013(4) -0.015(5) -0.010(4)
C25 0.051(6) 0.034(5) 0.084(7) -0.005(5) -0.022(6) -0.005(5)
C26 0.035(6) 0.024(10) 0.081(12) -0.003(9) -0.012(9) 0.001(6)
N1 0.0230(17) 0.0179(16) 0.0373(18) -0.0083(13) 0.0032(14) -0.0008(12)
N2 0.030(4) 0.034(5) 0.030(5) -0.001(5) -0.004(5) 0.000(3)
N3 0.021(4) 0.033(5) 0.033(5) -0.004(6) -0.006(5) -0.002(3)
O1 0.047(2) 0.0305(16) 0.0530(18) -0.0120(14) -0.0112(15) -0.0007(14)
O2 0.050(2) 0.0230(16) 0.081(2) -0.0097(15) 0.0152(18) 0.0060(14)
O3 0.58(7) 0.32(4) 0.46(5) -0.03(3) 0.000 0.000
P1 0.0297(9) 0.0396(10) 0.0707(12) -0.0163(9) 0.000 0.000
F1 0.038(4) 0.083(8) 0.179(10) -0.078(7) 0.034(5) -0.020(4)
F3 0.075(7) 0.055(5) 0.160(10) -0.025(8) 0.000 0.000
F4 0.060(6) 0.045(4) 0.103(9) -0.021(6) 0.000 0.000
F6 0.163(10) 0.129(10) 0.063(5) -0.022(7) 0.000 0.000
F5 0.160(10) 0.102(10) 0.079(5) 0.016(7) 0.000 0.000
F1A 0.043(4) 0.052(4) 0.112(7) 0.011(5) -0.037(4) 0.008(3)
F4A 0.057(6) 0.037(5) 0.138(11) 0.014(7) 0.000 0.000
F3A 0.052(5) 0.055(5) 0.067(6) 0.013(5) 0.000 0.000
F6A 0.062(5) 0.117(8) 0.059(5) -0.043(6) 0.000 0.000
F5A 0.129(8) 0.085(8) 0.081(6) -0.047(7) 0.000 0.000

_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 Cu1 0.0000(13) 4_546 ?
Cu1 N3 1.995(12) . ?
Cu1 N3 1.995(12) 4_546 ?
Cu1 N1 2.028(3) 4_546 ?
Cu1 N1 2.028(3) . ?
Cu1 N2 2.044(13) 4_546 ?
Cu1 N2 2.044(13) . ?
C1 N1 1.360(5) . ?
C1 C2 1.393(6) . ?
C1 C1 1.449(9) 4_546 ?
C2 C3 1.412(7) . ?
C2 C6 1.428(7) . ?
C3 C4 1.366(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.400(6) . ?
C4 H4A 0.9500 . ?
C5 N1 1.333(5) . ?
C5 C7 1.489(6) . ?
C6 C6 1.339(12) 4_546 ?
C6 H6A 0.9500 . ?
C7 C12 1.394(6) . ?
C7 C8 1.408(6) . ?
C8 O1 1.376(5) . ?
C8 C9 1.386(7) . ?
C9 C10 1.378(7) . ?
C9 H9A 0.9500 . ?
C10 C11 1.387(8) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9500 . ?
C12 O2 1.364(6) . ?
C13 O1 1.441(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 O2 1.437(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 N2 1.376(15) . ?
C15 C16 1.395(12) . ?
C15 C23 1.428(12) . ?
C15 C23 1.616(8) 4_546 ?
C15 N3 1.677(12) 4_546 ?
C16 C17 1.411(14) . ?
C16 C20 1.489(10) . ?
C17 C18 1.341(15) . ?
C17 H17A 0.9500 . ?
C18 C19 1.40(3) . ?
C18 H18A 0.9500 . ?
C19 N2 1.28(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.340(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.505(11) . ?
C21 H21A 0.9500 . ?
C22 C24 1.371(14) . ?
C22 C23 1.419(12) . ?
C23 N3 1.362(15) . ?
C23 C15 1.616(8) 4_546 ?
C23 N2 1.700(12) 4_546 ?
C24 C25 1.362(16) . ?
C24 H24A 0.9500 . ?
C25 C26 1.41(3) . ?
C25 H25A 0.9500 . ?
C26 N3 1.38(3) . ?
C26 H26A 0.9500 . ?
N1 Cu1 2.028(3) 4_546 ?
P1 F6 1.443(16) . ?
P1 F4A 1.529(16) . ?
P1 F1 1.543(13) 12 ?
P1 F1 1.543(13) . ?
P1 F1A 1.576(12) 12 ?
P1 F1A 1.576(12) . ?
P1 F6A 1.586(12) . ?
P1 F3 1.597(18) . ?
P1 F5 1.60(2) . ?
P1 F4 1.599(17) . ?
P1 F5A 1.630(18) . ?
P1 F3A 1.654(14) . ?

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
Cu1 Cu1 N3 0(10) 4_546 . ?
Cu1 Cu1 N3 0(10) 4_546 4_546 ?
N3 Cu1 N3 84.3(7) . 4_546 ?
Cu1 Cu1 N1 0(10) 4_546 4_546 ?
N3 Cu1 N1 120.1(3) . 4_546 ?
N3 Cu1 N1 128.3(3) 4_546 4_546 ?
Cu1 Cu1 N1 0(10) 4_546 . ?
N3 Cu1 N1 128.3(3) . . ?
N3 Cu1 N1 120.1(3) 4_546 . ?
N1 Cu1 N1 81.89(19) 4_546 . ?
Cu1 Cu1 N2 0(10) 4_546 4_546 ?
N3 Cu1 N2 17.2(2) . 4_546 ?
N3 Cu1 N2 82.8(3) 4_546 4_546 ?
N1 Cu1 N2 133.5(3) 4_546 4_546 ?
N1 Cu1 N2 114.4(3) . 4_546 ?
Cu1 Cu1 N2 0(10) 4_546 . ?
N3 Cu1 N2 82.8(3) . . ?
N3 Cu1 N2 17.2(2) 4_546 . ?
N1 Cu1 N2 114.4(3) 4_546 . ?
N1 Cu1 N2 133.5(3) . . ?
N2 Cu1 N2 86.4(7) 4_546 . ?
N1 C1 C2 124.0(4) . . ?
N1 C1 C1 116.4(2) . 4_546 ?
C2 C1 C1 119.7(3) . 4_546 ?
C1 C2 C3 116.5(4) . . ?
C1 C2 C6 118.9(5) . . ?
C3 C2 C6 124.6(4) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3A 120.1 . . ?
C2 C3 H3A 120.1 . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 H4A 120.2 . . ?
C5 C4 H4A 120.2 . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C7 115.8(3) . . ?
C4 C5 C7 122.0(4) . . ?
C6 C6 C2 121.4(3) 4_546 . ?
C6 C6 H6A 119.3 4_546 . ?
C2 C6 H6A 119.3 . . ?
C12 C7 C8 118.9(4) . . ?
C12 C7 C5 119.8(4) . . ?
C8 C7 C5 121.3(4) . . ?
O1 C8 C9 125.6(4) . . ?
O1 C8 C7 113.7(4) . . ?
C9 C8 C7 120.7(4) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 H9A 120.7 . . ?
C8 C9 H9A 120.7 . . ?
C9 C10 C11 122.5(5) . . ?
C9 C10 H10A 118.8 . . ?
C11 C10 H10A 118.8 . . ?
C10 C11 C12 118.4(5) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
O2 C12 C11 125.0(4) . . ?
O2 C12 C7 114.1(4) . . ?
C11 C12 C7 120.9(5) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C15 C16 122.5(9) . . ?
N2 C15 C23 117.2(8) . . ?
C16 C15 C23 120.3(8) . . ?
N2 C15 C23 68.7(5) . 4_546 ?
C16 C15 C23 110.8(5) . 4_546 ?
C23 C15 C23 89.0(6) . 4_546 ?
N2 C15 N3 20.0(4) . 4_546 ?
C16 C15 N3 125.9(8) . 4_546 ?
C23 C15 N3 109.8(7) . 4_546 ?
C23 C15 N3 48.8(5) 4_546 4_546 ?
C15 C16 C17 117.2(9) . . ?
C15 C16 C20 120.3(8) . . ?
C17 C16 C20 122.5(8) . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 118.5(15) . . ?
C17 C18 H18A 120.7 . . ?
C19 C18 H18A 120.7 . . ?
N2 C19 C18 125(2) . . ?
N2 C19 H19A 117.5 . . ?
C18 C19 H19A 117.5 . . ?
C21 C20 C16 119.7(5) . . ?
C21 C20 H20A 120.2 . . ?
C16 C20 H20A 120.2 . . ?
C20 C21 C22 121.0(5) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C24 C22 C23 119.2(9) . . ?
C24 C22 C21 122.6(8) . . ?
C23 C22 C21 118.2(8) . . ?
N3 C23 C22 122.7(9) . . ?
N3 C23 C15 116.7(8) . . ?
C22 C23 C15 120.5(8) . . ?
N3 C23 C15 67.9(5) . 4_546 ?
C22 C23 C15 108.5(5) . 4_546 ?
C15 C23 C15 91.0(6) . 4_546 ?
N3 C23 N2 19.1(5) . 4_546 ?
C22 C23 N2 121.9(8) . 4_546 ?
C15 C23 N2 113.3(7) . 4_546 ?
C15 C23 N2 48.9(5) 4_546 4_546 ?
C25 C24 C22 118.4(9) . . ?
C25 C24 H24A 120.8 . . ?
C22 C24 H24A 120.8 . . ?
C24 C25 C26 122.1(15) . . ?
C24 C25 H25A 118.9 . . ?
C26 C25 H25A 118.9 . . ?
N3 C26 C25 120(2) . . ?
N3 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C5 N1 C1 117.9(3) . . ?
C5 N1 Cu1 129.4(3) . 4_546 ?
C1 N1 Cu1 112.7(3) . 4_546 ?
C5 N1 Cu1 129.4(3) . . ?
C1 N1 Cu1 112.7(3) . . ?
Cu1 N1 Cu1 0.00(2) 4_546 . ?
C19 N2 C15 117.1(16) . . ?
C19 N2 Cu1 132.6(14) . . ?
C15 N2 Cu1 109.5(8) . . ?
C23 N3 C26 117.5(14) . . ?
C23 N3 Cu1 111.7(8) . . ?
C26 N3 Cu1 130.1(13) . . ?
C8 O1 C13 116.3(4) . . ?
C12 O2 C14 118.2(4) . . ?
F6 P1 F4A 77.7(9) . . ?
F6 P1 F1 83.4(6) . 12 ?
F4A P1 F1 87.3(6) . 12 ?
F6 P1 F1 83.4(6) . . ?
F4A P1 F1 87.3(6) . . ?
F1 P1 F1 166.6(12) 12 . ?
F6 P1 F1A 99.5(5) . 12 ?
F4A P1 F1A 95.9(5) . 12 ?
F1 P1 F1A 16.9(9) 12 12 ?
F1 P1 F1A 176.1(7) . 12 ?
F6 P1 F1A 99.5(5) . . ?
F4A P1 F1A 95.9(5) . . ?
F1 P1 F1A 176.1(7) 12 . ?
F1 P1 F1A 16.9(9) . . ?
F1A P1 F1A 159.4(9) 12 . ?
F6 P1 F6A 28.5(8) . . ?
F4A P1 F6A 106.2(9) . . ?
F1 P1 F6A 84.9(5) 12 . ?
F1 P1 F6A 84.9(5) . . ?
F1A P1 F6A 96.4(6) 12 . ?
F1A P1 F6A 96.4(6) . . ?
F6 P1 F3 89.0(10) . . ?
F4A P1 F3 166.7(9) . . ?
F1 P1 F3 91.3(6) 12 . ?
F1 P1 F3 91.3(6) . . ?
F1A P1 F3 86.1(6) 12 . ?
F1A P1 F3 86.1(6) . . ?
F6A P1 F3 60.5(9) . . ?
F6 P1 F5 176.2(9) . . ?
F4A P1 F5 106.1(9) . . ?
F1 P1 F5 96.7(6) 12 . ?
F1 P1 F5 96.7(6) . . ?
F1A P1 F5 80.3(5) 12 . ?
F1A P1 F5 80.3(5) . . ?
F6A P1 F5 147.7(9) . . ?
F3 P1 F5 87.2(10) . . ?
F6 P1 F4 100.5(9) . . ?
F4A P1 F4 22.7(8) . . ?
F1 P1 F4 89.8(6) 12 . ?
F1 P1 F4 89.8(6) . . ?
F1A P1 F4 92.2(6) 12 . ?
F1A P1 F4 92.2(6) . . ?
F6A P1 F4 129.0(8) . . ?
F3 P1 F4 170.5(9) . . ?
F5 P1 F4 83.3(8) . . ?
F6 P1 F5A 163.6(10) . . ?
F4A P1 F5A 85.9(9) . . ?
F1 P1 F5A 95.9(6) 12 . ?
F1 P1 F5A 95.9(6) . . ?
F1A P1 F5A 82.1(5) 12 . ?
F1A P1 F5A 82.1(5) . . ?
F6A P1 F5A 167.9(9) . . ?
F3 P1 F5A 107.3(10) . . ?
F5 P1 F5A 20.2(9) . . ?
F4 P1 F5A 63.2(9) . . ?
F6 P1 F3A 110.4(8) . . ?
F4A P1 F3A 171.9(8) . . ?
F1 P1 F3A 93.6(6) 12 . ?
F1 P1 F3A 93.6(6) . . ?
F1A P1 F3A 82.9(5) 12 . ?
F1A P1 F3A 82.9(5) . . ?
F6A P1 F3A 81.9(8) . . ?
F3 P1 F3A 21.3(8) . . ?
F5 P1 F3A 65.8(8) . . ?
F4 P1 F3A 149.2(7) . . ?
F5A P1 F3A 86.0(8) . . ?

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 C1 C2 C3 0.4(6) . . . . ?
C1 C1 C2 C3 -178.5(4) 4_546 . . . ?
N1 C1 C2 C6 -178.8(4) . . . . ?
C1 C1 C2 C6 2.3(7) 4_546 . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C6 C2 C3 C4 178.3(5) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 N1 1.0(6) . . . . ?
C3 C4 C5 C7 -179.2(4) . . . . ?
C1 C2 C6 C6 1.0(9) . . . 4_546 ?
C3 C2 C6 C6 -178.1(7) . . . 4_546 ?
N1 C5 C7 C12 -86.1(5) . . . . ?
C4 C5 C7 C12 94.2(5) . . . . ?
N1 C5 C7 C8 92.9(5) . . . . ?
C4 C5 C7 C8 -86.9(5) . . . . ?
C12 C7 C8 O1 178.3(4) . . . . ?
C5 C7 C8 O1 -0.6(6) . . . . ?
C12 C7 C8 C9 0.1(6) . . . . ?
C5 C7 C8 C9 -178.9(4) . . . . ?
O1 C8 C9 C10 -178.6(4) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C8 C9 C10 C11 0.8(7) . . . . ?
C9 C10 C11 C12 -0.5(7) . . . . ?
C10 C11 C12 O2 179.8(4) . . . . ?
C10 C11 C12 C7 0.0(7) . . . . ?
C8 C7 C12 O2 -179.6(4) . . . . ?
C5 C7 C12 O2 -0.6(6) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C5 C7 C12 C11 179.3(4) . . . . ?
N2 C15 C16 C17 0.0(3) . . . . ?
C23 C15 C16 C17 178.8(6) . . . . ?
C23 C15 C16 C17 77.3(6) 4_546 . . . ?
N3 C15 C16 C17 23.8(6) 4_546 . . . ?
N2 C15 C16 C20 -179.4(6) . . . . ?
C23 C15 C16 C20 -0.5(7) . . . . ?
C23 C15 C16 C20 -102.0(7) 4_546 . . . ?
N3 C15 C16 C20 -155.5(7) 4_546 . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C20 C16 C17 C18 179.2(6) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 N2 -0.3(9) . . . . ?
C15 C16 C20 C21 0.9(8) . . . . ?
C17 C16 C20 C21 -178.3(5) . . . . ?
C16 C20 C21 C22 -0.4(9) . . . . ?
C20 C21 C22 C24 177.9(5) . . . . ?
C20 C21 C22 C23 -0.6(8) . . . . ?
C24 C22 C23 N3 0.4(3) . . . . ?
C21 C22 C23 N3 179.0(6) . . . . ?
C24 C22 C23 C15 -177.5(6) . . . . ?
C21 C22 C23 C15 1.1(7) . . . . ?
C24 C22 C23 C15 -74.8(6) . . . 4_546 ?
C21 C22 C23 C15 103.7(7) . . . 4_546 ?
C24 C22 C23 N2 -22.2(6) . . . 4_546 ?
C21 C22 C23 N2 156.3(7) . . . 4_546 ?
N2 C15 C23 N3 0.4(7) . . . . ?
C16 C15 C23 N3 -178.5(5) . . . . ?
C23 C15 C23 N3 -64.9(6) 4_546 . . . ?
N3 C15 C23 N3 -19.9(7) 4_546 . . . ?
N2 C15 C23 C22 178.4(5) . . . . ?
C16 C15 C23 C22 -0.5(7) . . . . ?
C23 C15 C23 C22 113.1(5) 4_546 . . . ?
N3 C15 C23 C22 158.1(6) 4_546 . . . ?
N2 C15 C23 C15 66.1(6) . . . 4_546 ?
C16 C15 C23 C15 -112.8(5) . . . 4_546 ?
C23 C15 C23 C15 0.8(8) 4_546 . . 4_546 ?
N3 C15 C23 C15 45.8(7) 4_546 . . 4_546 ?
N2 C15 C23 N2 21.2(8) . . . 4_546 ?
C16 C15 C23 N2 -157.8(6) . . . 4_546 ?
C23 C15 C23 N2 -44.2(8) 4_546 . . 4_546 ?
N3 C15 C23 N2 0.9(10) 4_546 . . 4_546 ?
C23 C22 C24 C25 0.3(3) . . . . ?
C21 C22 C24 C25 -178.2(7) . . . . ?
C22 C24 C25 C26 -0.5(6) . . . . ?
C24 C25 C26 N3 0.2(9) . . . . ?
C4 C5 N1 C1 -1.4(5) . . . . ?
C7 C5 N1 C1 178.9(3) . . . . ?
C4 C5 N1 Cu1 176.4(3) . . . 4_546 ?
C7 C5 N1 Cu1 -3.4(5) . . . 4_546 ?
C4 C5 N1 Cu1 176.4(3) . . . . ?
C7 C5 N1 Cu1 -3.4(5) . . . . ?
C2 C1 N1 C5 0.7(5) . . . . ?
C1 C1 N1 C5 179.6(4) 4_546 . . . ?
C2 C1 N1 Cu1 -177.5(3) . . . 4_546 ?
C1 C1 N1 Cu1 1.4(5) 4_546 . . 4_546 ?
C2 C1 N1 Cu1 -177.5(3) . . . . ?
C1 C1 N1 Cu1 1.4(5) 4_546 . . . ?
Cu1 Cu1 N1 C5 0.000(14) 4_546 . . . ?
N3 Cu1 N1 C5 -56.2(5) . . . . ?
N3 Cu1 N1 C5 51.8(5) 4_546 . . . ?
N1 Cu1 N1 C5 -178.4(4) 4_546 . . . ?
N2 Cu1 N1 C5 -44.1(5) 4_546 . . . ?
N2 Cu1 N1 C5 65.5(5) . . . . ?
Cu1 Cu1 N1 C1 0.000(14) 4_546 . . . ?
N3 Cu1 N1 C1 121.6(4) . . . . ?
N3 Cu1 N1 C1 -130.3(4) 4_546 . . . ?
N1 Cu1 N1 C1 -0.52(18) 4_546 . . . ?
N2 Cu1 N1 C1 133.8(4) 4_546 . . . ?
N2 Cu1 N1 C1 -116.6(4) . . . . ?
N3 Cu1 N1 Cu1 0(39) . . . 4_546 ?
N3 Cu1 N1 Cu1 0(100) 4_546 . . 4_546 ?
N1 Cu1 N1 Cu1 0(100) 4_546 . . 4_546 ?
N2 Cu1 N1 Cu1 0(50) 4_546 . . 4_546 ?
N2 Cu1 N1 Cu1 0(100) . . . 4_546 ?
C18 C19 N2 C15 0.1(9) . . . . ?
C18 C19 N2 Cu1 168.8(7) . . . . ?
C16 C15 N2 C19 0.0(6) . . . . ?
C23 C15 N2 C19 -178.9(7) . . . . ?
C23 C15 N2 C19 -101.7(7) 4_546 . . . ?
N3 C15 N2 C19 -106(3) 4_546 . . . ?
C16 C15 N2 Cu1 -171.2(4) . . . . ?
C23 C15 N2 Cu1 9.9(6) . . . . ?
C23 C15 N2 Cu1 87.1(5) 4_546 . . . ?
N3 C15 N2 Cu1 82(3) 4_546 . . . ?
Cu1 Cu1 N2 C19 0.000(4) 4_546 . . . ?
N3 Cu1 N2 C19 178.5(8) . . . . ?
N3 Cu1 N2 C19 85(2) 4_546 . . . ?
N1 Cu1 N2 C19 -61.6(8) 4_546 . . . ?
N1 Cu1 N2 C19 40.9(8) . . . . ?
N2 Cu1 N2 C19 161.6(9) 4_546 . . . ?
Cu1 Cu1 N2 C15 0.000(10) 4_546 . . . ?
N3 Cu1 N2 C15 -12.1(3) . . . . ?
N3 Cu1 N2 C15 -106(2) 4_546 . . . ?
N1 Cu1 N2 C15 107.7(4) 4_546 . . . ?
N1 Cu1 N2 C15 -149.8(3) . . . . ?
N2 Cu1 N2 C15 -29.1(3) 4_546 . . . ?
C22 C23 N3 C26 -0.7(6) . . . . ?
C15 C23 N3 C26 177.2(7) . . . . ?
C15 C23 N3 C26 97.7(7) 4_546 . . . ?
N2 C23 N3 C26 93(3) 4_546 . . . ?
C22 C23 N3 Cu1 171.2(5) . . . . ?
C15 C23 N3 Cu1 -10.9(6) . . . . ?
C15 C23 N3 Cu1 -90.4(6) 4_546 . . . ?
N2 C23 N3 Cu1 -95(3) 4_546 . . . ?
C25 C26 N3 C23 0.5(8) . . . . ?
C25 C26 N3 Cu1 -169.7(7) . . . . ?
Cu1 Cu1 N3 C23 0.000(5) 4_546 . . . ?
N3 Cu1 N3 C23 29.9(4) 4_546 . . . ?
N1 Cu1 N3 C23 -101.5(5) 4_546 . . . ?
N1 Cu1 N3 C23 154.1(3) . . . . ?
N2 Cu1 N3 C23 114(2) 4_546 . . . ?
N2 Cu1 N3 C23 12.6(4) . . . . ?
Cu1 Cu1 N3 C26 0.000(2) 4_546 . . . ?
N3 Cu1 N3 C26 -159.5(8) 4_546 . . . ?
N1 Cu1 N3 C26 69.1(7) 4_546 . . . ?
N1 Cu1 N3 C26 -35.3(8) . . . . ?
N2 Cu1 N3 C26 -75(2) 4_546 . . . ?
N2 Cu1 N3 C26 -176.8(8) . . . . ?
C9 C8 O1 C13 -6.1(7) . . . . ?
C7 C8 O1 C13 175.8(5) . . . . ?
C11 C12 O2 C14 -9.5(7) . . . . ?
C7 C12 O2 C14 170.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.318
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.089



_database_code_depnum_ccdc_archive 'CCDC 931595'