# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global

_publ_contact_author_email       HEIRTZLER@WEB.DE

_publ_contact_author_name        'Dr Fenton Heirtzler'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_publ_contact_author_address     
;
School of Physical Sciences
University of Kent
Chemical Laboratory
Canterbury
Kent
CT2 7NH
UNITED KINGDOM
;

_publ_section_title              
;
In flagranti metallo-organic self-assembly
;

loop_
_publ_author_name
'Fenton Heirtzler'
'Peter J. Cragg'
'Mark J. Howard'
'Ivan Prokes'
'Thomas Weyhermuller'

data_1_(ST4485)
_database_code_CSD               218202

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         '[C40 H30 B2 Cu2 F8 N10], MeOH'
_chemical_formula_sum            'C41 H34 B2 Cu2 F8 N10 O'
_chemical_formula_weight         983.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_symmetry_Int_Tables_number      33

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

_cell_length_a                   20.5945(8)
_cell_length_b                   8.6556(3)
_cell_length_c                   22.8050(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4065.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'transparent parallelepiped'
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1992
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   'Gaussian, face-indexed'
_exptl_absorpt_correction_T_min  0.7237
_exptl_absorpt_correction_T_max  0.8387

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       '435 images at 1.0 deg in \w, 20 sec./frame'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39488
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         31.01
_reflns_number_total             12600
_reflns_number_gt                11255
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Nonius Collect Software'
_computing_cell_refinement       'Nonius Collect Software'
_computing_data_reduction        'Nonius Collect Software'
_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 w=1/[\s^2^(Fo^2^)+(0.0262P)^2^+2.3684P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(7)
_refine_ls_number_reflns         12600
_refine_ls_number_parameters     581
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.0786
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.001
_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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.389059(12) 0.94212(3) 0.178010(13) 0.01521(5) Uani 1 d . . .
Cu2 Cu 0.455138(12) 0.75012(3) -0.020170(14) 0.01660(5) Uani 1 d . . .
N1 N 0.33656(9) 1.0543(2) 0.23970(8) 0.0158(3) Uani 1 d . . .
C2 C 0.34338(11) 1.1995(3) 0.25808(10) 0.0183(4) Uani 1 d . . .
H2 H 0.3772 1.2605 0.2418 0.022 Uiso 1 calc R . .
C3 C 0.30332(12) 1.2653(3) 0.29990(11) 0.0232(5) Uani 1 d . . .
H3 H 0.3098 1.3689 0.3123 0.028 Uiso 1 calc R . .
C4 C 0.25354(13) 1.1773(3) 0.32332(11) 0.0258(5) Uani 1 d . . .
H4 H 0.2258 1.2190 0.3526 0.031 Uiso 1 calc R . .
C5 C 0.24483(12) 1.0280(3) 0.30357(11) 0.0220(5) Uani 1 d . . .
H5 H 0.2104 0.9664 0.3185 0.026 Uiso 1 calc R . .
C6 C 0.28687(10) 0.9691(3) 0.26168(10) 0.0166(4) Uani 1 d . . .
C7 C 0.28086(10) 0.8109(2) 0.23755(10) 0.0156(4) Uani 1 d . . .
N8 N 0.32644(9) 0.7702(2) 0.19818(8) 0.0146(3) Uani 1 d . . .
C9 C 0.32440(10) 0.6261(2) 0.17636(11) 0.0155(4) Uani 1 d . . .
C10 C 0.27681(11) 0.5200(3) 0.19071(10) 0.0198(5) Uani 1 d . . .
H10 H 0.2768 0.4193 0.1741 0.024 Uiso 1 calc R . .
C11 C 0.22911(12) 0.5648(3) 0.22995(12) 0.0237(5) Uani 1 d . . .
H11 H 0.1950 0.4958 0.2400 0.028 Uiso 1 calc R . .
C12 C 0.23161(12) 0.7106(3) 0.25428(11) 0.0224(5) Uani 1 d . . .
H12 H 0.2000 0.7421 0.2822 0.027 Uiso 1 calc R . .
C13 C 0.37863(10) 0.5845(2) 0.13606(10) 0.0148(4) Uani 1 d . . .
C14 C 0.38695(10) 0.6478(2) 0.08043(9) 0.0140(4) Uani 1 d . . .
N15 N 0.44311(9) 0.6217(2) 0.05128(8) 0.0155(3) Uani 1 d . . .
C16 C 0.48768(11) 0.5317(2) 0.07676(11) 0.0185(4) Uani 1 d . . .
H16 H 0.5284 0.5171 0.0580 0.022 Uiso 1 calc R . .
C17 C 0.47581(11) 0.4595(2) 0.12982(11) 0.0204(5) Uani 1 d . . .
H17 H 0.5072 0.3899 0.1452 0.024 Uiso 1 calc R . .
N18 N 0.42155(9) 0.4852(2) 0.15974(9) 0.0188(4) Uani 1 d . . .
C19 C 0.33836(10) 0.7427(2) 0.04812(9) 0.0144(4) Uani 1 d . . .
N20 N 0.36267(9) 0.8137(2) 0.00000(8) 0.0155(3) Uani 1 d . . .
C21 C 0.32215(12) 0.8980(2) -0.03345(10) 0.0187(4) Uani 1 d . . .
H21 H 0.3395 0.9471 -0.0673 0.022 Uiso 1 calc R . .
C22 C 0.25694(11) 0.9173(2) -0.02160(11) 0.0190(4) Uani 1 d . . .
C23 C 0.23210(11) 0.8425(3) 0.02767(11) 0.0198(4) Uani 1 d . . .
H23 H 0.1874 0.8520 0.0374 0.024 Uiso 1 calc R . .
C24 C 0.27305(11) 0.7542(2) 0.06249(10) 0.0171(4) Uani 1 d . . .
H24 H 0.2565 0.7020 0.0959 0.020 Uiso 1 calc R . .
C25 C 0.21355(13) 1.0123(3) -0.06043(12) 0.0277(5) Uani 1 d . . .
H25A H 0.2396 1.0617 -0.0911 0.042 Uiso 1 calc R . .
H25B H 0.1918 1.0918 -0.0369 0.042 Uiso 1 calc R . .
H25C H 0.1809 0.9453 -0.0786 0.042 Uiso 1 calc R . .
N31 N 0.46531(10) 0.7339(2) -0.10748(9) 0.0179(4) Uani 1 d . . .
C32 C 0.42574(12) 0.6621(3) -0.14562(11) 0.0230(5) Uani 1 d . . .
H32 H 0.3963 0.5870 -0.1311 0.028 Uiso 1 calc R . .
C33 C 0.42607(12) 0.6929(3) -0.20499(11) 0.0256(5) Uani 1 d . . .
H33 H 0.3980 0.6384 -0.2308 0.031 Uiso 1 calc R . .
C34 C 0.46773(12) 0.8039(3) -0.22614(11) 0.0237(5) Uani 1 d . . .
H34 H 0.4678 0.8294 -0.2666 0.028 Uiso 1 calc R . .
C35 C 0.50956(11) 0.8780(3) -0.18787(10) 0.0194(4) Uani 1 d . . .
H35 H 0.5390 0.9543 -0.2017 0.023 Uiso 1 calc R . .
C36 C 0.50769(10) 0.8383(2) -0.12870(10) 0.0164(4) Uani 1 d . . .
C37 C 0.55182(10) 0.9071(2) -0.08428(10) 0.0153(4) Uani 1 d . . .
N38 N 0.53547(8) 0.88301(19) -0.02783(8) 0.0138(3) Uani 1 d . . .
C39 C 0.57514(10) 0.9365(2) 0.01441(9) 0.0141(4) Uani 1 d . . .
C40 C 0.63245(11) 1.0140(3) 0.00220(10) 0.0178(4) Uani 1 d . . .
H40 H 0.6600 1.0487 0.0329 0.021 Uiso 1 calc R . .
C41 C 0.64865(11) 1.0397(3) -0.05605(11) 0.0225(5) Uani 1 d . . .
H41 H 0.6874 1.0935 -0.0657 0.027 Uiso 1 calc R . .
C42 C 0.60801(11) 0.9866(3) -0.09992(10) 0.0190(4) Uani 1 d . . .
H42 H 0.6182 1.0041 -0.1400 0.023 Uiso 1 calc R . .
C43 C 0.55642(10) 0.9046(2) 0.07632(10) 0.0133(4) Uani 1 d . . .
C44 C 0.49866(10) 0.9563(2) 0.10276(9) 0.0114(4) Uani 1 d . . .
N45 N 0.48246(9) 0.9064(2) 0.15683(8) 0.0141(3) Uani 1 d . . .
C46 C 0.52499(10) 0.8166(2) 0.18556(10) 0.0166(4) Uani 1 d . . .
H46 H 0.5147 0.7799 0.2237 0.020 Uiso 1 calc R . .
C47 C 0.58397(11) 0.7769(3) 0.16017(10) 0.0187(4) Uani 1 d . . .
H47 H 0.6141 0.7179 0.1823 0.022 Uiso 1 calc R . .
N48 N 0.59961(9) 0.8188(2) 0.10587(9) 0.0170(4) Uani 1 d . . .
C49 C 0.45131(10) 1.0636(2) 0.07603(9) 0.0129(4) Uani 1 d . . .
N50 N 0.39206(8) 1.0612(2) 0.10167(8) 0.0144(3) Uani 1 d . . .
C51 C 0.34559(11) 1.1541(2) 0.08112(10) 0.0166(4) Uani 1 d . . .
H51 H 0.3042 1.1511 0.0994 0.020 Uiso 1 calc R . .
C52 C 0.35462(11) 1.2551(2) 0.03429(10) 0.0173(4) Uani 1 d . . .
C53 C 0.41600(11) 1.2608(2) 0.00985(10) 0.0174(4) Uani 1 d . . .
H53 H 0.4246 1.3305 -0.0213 0.021 Uiso 1 calc R . .
C54 C 0.46480(11) 1.1659(2) 0.03040(9) 0.0149(4) Uani 1 d . . .
H54 H 0.5070 1.1703 0.0137 0.018 Uiso 1 calc R . .
C55 C 0.29965(12) 1.3517(3) 0.01199(12) 0.0254(5) Uani 1 d . . .
H55A H 0.3168 1.4348 -0.0127 0.038 Uiso 1 calc R . .
H55B H 0.2760 1.3964 0.0452 0.038 Uiso 1 calc R . .
H55C H 0.2701 1.2870 -0.0111 0.038 Uiso 1 calc R . .
B60 B 0.14508(14) 0.1856(3) 0.12616(13) 0.0236(5) Uani 1 d . . .
F61 F 0.12919(10) 0.1260(2) 0.07150(9) 0.0490(5) Uani 1 d . . .
F62 F 0.09677(8) 0.2889(2) 0.14293(9) 0.0423(4) Uani 1 d . . .
F63 F 0.20200(8) 0.2662(2) 0.12084(10) 0.0497(5) Uani 1 d . . .
F64 F 0.14775(15) 0.0678(2) 0.16494(10) 0.0751(8) Uani 1 d . . .
B70 B 0.39958(14) 1.2129(4) -0.14700(13) 0.0249(6) Uani 1 d . . .
F71 F 0.37385(9) 1.06857(19) -0.15696(9) 0.0387(4) Uani 1 d . . .
F72 F 0.41196(7) 1.28832(19) -0.19962(7) 0.0299(3) Uani 1 d . . .
F73 F 0.45829(8) 1.1991(2) -0.11579(7) 0.0351(4) Uani 1 d . . .
F74 F 0.35578(8) 1.3019(2) -0.11495(7) 0.0336(4) Uani 1 d . . .
O80 O 0.56536(12) 1.2487(2) -0.18922(11) 0.0418(5) Uani 1 d . . .
H80 H 0.5388 1.2266 -0.1626 0.063 Uiso 1 calc R . .
C81 C 0.58050(19) 1.4041(4) -0.18625(17) 0.0534(10) Uani 1 d . . .
H81A H 0.5733 1.4416 -0.1462 0.080 Uiso 1 calc R . .
H81B H 0.5528 1.4618 -0.2135 0.080 Uiso 1 calc R . .
H81C H 0.6261 1.4192 -0.1970 0.080 Uiso 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 0.01265(10) 0.01741(11) 0.01558(11) -0.00092(11) 0.00298(11) -0.00066(9)
Cu2 0.01454(11) 0.01971(11) 0.01554(11) -0.00210(10) 0.00183(11) -0.00430(10)
N1 0.0135(8) 0.0183(8) 0.0155(8) 0.0010(7) 0.0009(7) 0.0015(7)
C2 0.0199(11) 0.0179(9) 0.0173(11) 0.0014(8) 0.0030(9) 0.0012(8)
C3 0.0276(13) 0.0212(11) 0.0209(12) -0.0034(9) 0.0036(10) 0.0030(9)
C4 0.0254(12) 0.0286(12) 0.0235(12) -0.0039(9) 0.0091(10) 0.0032(10)
C5 0.0165(11) 0.0281(12) 0.0214(12) 0.0005(9) 0.0057(9) 0.0011(9)
C6 0.0118(9) 0.0208(10) 0.0172(10) 0.0021(8) 0.0009(8) 0.0016(8)
C7 0.0106(9) 0.0185(9) 0.0176(10) 0.0019(8) 0.0006(8) 0.0014(8)
N8 0.0127(8) 0.0172(8) 0.0139(8) 0.0011(6) -0.0011(7) 0.0016(7)
C9 0.0140(8) 0.0172(8) 0.0154(9) 0.0013(8) -0.0002(9) 0.0002(7)
C10 0.0193(10) 0.0183(9) 0.0217(12) -0.0002(8) -0.0013(8) -0.0017(8)
C11 0.0168(11) 0.0240(11) 0.0302(13) 0.0056(9) 0.0020(9) -0.0057(9)
C12 0.0160(10) 0.0247(11) 0.0264(12) -0.0004(9) 0.0058(9) 0.0006(9)
C13 0.0135(9) 0.0134(9) 0.0177(10) -0.0015(7) -0.0029(8) -0.0012(7)
C14 0.0131(9) 0.0122(8) 0.0167(10) -0.0018(7) 0.0004(8) -0.0024(7)
N15 0.0140(8) 0.0148(8) 0.0177(9) -0.0019(7) 0.0015(7) -0.0021(7)
C16 0.0147(10) 0.0164(9) 0.0243(11) -0.0050(8) -0.0008(9) 0.0006(8)
C17 0.0172(10) 0.0178(10) 0.0261(12) -0.0012(8) -0.0049(9) 0.0015(8)
N18 0.0179(9) 0.0177(8) 0.0208(9) 0.0003(7) -0.0030(7) 0.0021(7)
C19 0.0139(9) 0.0148(9) 0.0145(9) -0.0021(7) -0.0010(8) -0.0018(7)
N20 0.0158(9) 0.0160(8) 0.0148(9) -0.0007(7) -0.0017(7) -0.0020(7)
C21 0.0257(11) 0.0161(9) 0.0142(11) 0.0012(7) -0.0026(8) -0.0023(8)
C22 0.0215(10) 0.0168(9) 0.0185(10) -0.0015(9) -0.0069(10) 0.0006(8)
C23 0.0161(10) 0.0209(10) 0.0223(11) -0.0017(8) -0.0031(9) 0.0030(8)
C24 0.0154(10) 0.0184(9) 0.0174(10) 0.0002(8) 0.0002(8) 0.0007(8)
C25 0.0296(13) 0.0293(12) 0.0243(12) 0.0061(10) -0.0076(10) 0.0051(10)
N31 0.0173(9) 0.0192(9) 0.0173(9) -0.0041(7) -0.0004(7) -0.0030(7)
C32 0.0202(11) 0.0265(11) 0.0224(12) -0.0078(9) -0.0004(9) -0.0090(9)
C33 0.0234(12) 0.0326(13) 0.0209(12) -0.0074(10) -0.0047(10) -0.0080(10)
C34 0.0246(12) 0.0310(12) 0.0156(11) -0.0034(9) -0.0023(9) -0.0032(10)
C35 0.0181(10) 0.0226(11) 0.0176(11) -0.0030(8) 0.0000(9) -0.0030(9)
C36 0.0118(9) 0.0192(9) 0.0183(10) -0.0038(8) 0.0005(8) -0.0007(8)
C37 0.0130(9) 0.0176(9) 0.0153(10) -0.0036(7) -0.0005(8) -0.0006(8)
N38 0.0112(8) 0.0136(7) 0.0165(9) -0.0027(6) -0.0006(7) 0.0007(6)
C39 0.0108(9) 0.0168(9) 0.0146(10) -0.0006(7) 0.0003(7) 0.0020(7)
C40 0.0123(9) 0.0249(11) 0.0163(10) -0.0036(8) -0.0003(8) -0.0031(8)
C41 0.0145(10) 0.0311(12) 0.0220(12) -0.0043(9) 0.0027(9) -0.0086(9)
C42 0.0170(10) 0.0239(10) 0.0162(10) -0.0013(8) 0.0015(8) -0.0052(9)
C43 0.0100(9) 0.0150(9) 0.0151(10) -0.0019(7) -0.0015(8) -0.0016(7)
C44 0.0103(8) 0.0115(8) 0.0123(9) -0.0030(7) -0.0020(7) -0.0009(7)
N45 0.0120(8) 0.0153(8) 0.0149(8) -0.0009(6) -0.0017(7) -0.0004(7)
C46 0.0149(9) 0.0204(9) 0.0145(11) 0.0024(8) -0.0024(8) -0.0006(7)
C47 0.0150(10) 0.0210(10) 0.0202(11) 0.0010(8) -0.0045(8) 0.0024(8)
N48 0.0123(8) 0.0185(9) 0.0201(9) -0.0015(7) -0.0020(7) 0.0031(7)
C49 0.0123(9) 0.0114(8) 0.0151(10) -0.0046(7) -0.0008(8) 0.0004(7)
N50 0.0120(8) 0.0160(8) 0.0151(8) -0.0039(6) -0.0018(7) -0.0001(7)
C51 0.0120(9) 0.0185(9) 0.0192(11) -0.0057(8) -0.0029(8) 0.0029(8)
C52 0.0172(10) 0.0175(9) 0.0170(10) -0.0051(8) -0.0056(8) 0.0040(8)
C53 0.0224(11) 0.0154(9) 0.0144(10) -0.0015(7) -0.0031(8) 0.0024(8)
C54 0.0164(10) 0.0137(9) 0.0144(10) -0.0037(7) -0.0003(8) 0.0001(7)
C55 0.0220(12) 0.0267(12) 0.0274(13) -0.0001(10) -0.0069(10) 0.0082(9)
B60 0.0211(13) 0.0224(12) 0.0274(14) -0.0033(10) 0.0049(11) -0.0038(10)
F61 0.0515(12) 0.0545(12) 0.0409(11) -0.0171(9) -0.0005(9) -0.0045(10)
F62 0.0309(9) 0.0407(9) 0.0552(12) -0.0113(9) 0.0125(8) 0.0063(8)
F63 0.0224(9) 0.0527(11) 0.0740(15) -0.0243(10) 0.0067(9) -0.0112(8)
F64 0.132(2) 0.0368(10) 0.0567(16) 0.0183(9) 0.0134(14) 0.0169(13)
B70 0.0181(12) 0.0370(15) 0.0197(13) 0.0027(11) -0.0005(10) 0.0059(11)
F71 0.0415(10) 0.0298(9) 0.0447(11) 0.0072(7) -0.0060(8) 0.0006(7)
F72 0.0254(8) 0.0451(9) 0.0191(7) 0.0043(6) -0.0004(6) -0.0037(7)
F73 0.0237(8) 0.0600(11) 0.0215(8) -0.0019(7) -0.0050(6) 0.0116(8)
F74 0.0258(8) 0.0528(10) 0.0222(8) -0.0022(7) -0.0001(6) 0.0148(7)
O80 0.0371(12) 0.0414(12) 0.0470(14) 0.0060(10) 0.0140(10) -0.0009(10)
C81 0.058(2) 0.0493(19) 0.053(2) -0.0182(16) 0.0228(18) -0.0254(18)

_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 N45 2.0074(18) . ?
Cu1 N8 2.0219(18) . ?
Cu1 N1 2.0223(19) . ?
Cu1 N50 2.0242(19) . ?
Cu2 N15 1.9881(19) . ?
Cu2 N31 2.007(2) . ?
Cu2 N38 2.0226(17) . ?
Cu2 N20 2.0349(19) . ?
N1 C2 1.332(3) . ?
N1 C6 1.357(3) . ?
C2 C3 1.384(3) . ?
C3 C4 1.384(4) . ?
C4 C5 1.380(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.481(3) . ?
C7 N8 1.346(3) . ?
C7 C12 1.388(3) . ?
N8 C9 1.344(3) . ?
C9 C10 1.382(3) . ?
C9 C13 1.490(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.380(3) . ?
C13 N18 1.346(3) . ?
C13 C14 1.393(3) . ?
C14 N15 1.353(3) . ?
C14 C19 1.489(3) . ?
N15 C16 1.337(3) . ?
C16 C17 1.384(3) . ?
C17 N18 1.328(3) . ?
C19 N20 1.354(3) . ?
C19 C24 1.388(3) . ?
N20 C21 1.346(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.394(3) . ?
C22 C25 1.503(3) . ?
C23 C24 1.388(3) . ?
N31 C32 1.344(3) . ?
N31 C36 1.346(3) . ?
C32 C33 1.380(4) . ?
C33 C34 1.375(4) . ?
C34 C35 1.384(3) . ?
C35 C36 1.393(3) . ?
C36 C37 1.485(3) . ?
C37 N38 1.347(3) . ?
C37 C42 1.393(3) . ?
N38 C39 1.345(3) . ?
C39 C40 1.386(3) . ?
C39 C43 1.489(3) . ?
C40 C41 1.388(3) . ?
C41 C42 1.383(3) . ?
C43 N48 1.341(3) . ?
C43 C44 1.407(3) . ?
C44 N45 1.349(3) . ?
C44 C49 1.479(3) . ?
N45 C46 1.341(3) . ?
C46 C47 1.389(3) . ?
C47 N48 1.330(3) . ?
C49 N50 1.353(3) . ?
C49 C54 1.394(3) . ?
N50 C51 1.335(3) . ?
C51 C52 1.393(3) . ?
C52 C53 1.382(3) . ?
C52 C55 1.496(3) . ?
C53 C54 1.379(3) . ?
B60 F64 1.351(3) . ?
B60 F63 1.369(3) . ?
B60 F61 1.388(3) . ?
B60 F62 1.391(3) . ?
B70 F71 1.376(4) . ?
B70 F72 1.390(3) . ?
B70 F74 1.393(3) . ?
B70 F73 1.408(3) . ?
O80 C81 1.383(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N45 Cu1 N8 123.53(7) . . ?
N45 Cu1 N1 138.91(7) . . ?
N8 Cu1 N1 81.60(7) . . ?
N45 Cu1 N50 80.93(7) . . ?
N8 Cu1 N50 126.14(7) . . ?
N1 Cu1 N50 111.73(7) . . ?
N15 Cu2 N31 141.91(8) . . ?
N15 Cu2 N38 119.39(7) . . ?
N31 Cu2 N38 82.45(7) . . ?
N15 Cu2 N20 81.33(8) . . ?
N31 Cu2 N20 109.93(8) . . ?
N38 Cu2 N20 129.14(7) . . ?
C2 N1 C6 118.39(19) . . ?
C2 N1 Cu1 127.97(16) . . ?
C6 N1 Cu1 113.55(15) . . ?
N1 C2 C3 122.8(2) . . ?
C2 C3 C4 118.7(2) . . ?
C5 C4 C3 119.0(2) . . ?
C4 C5 C6 119.2(2) . . ?
N1 C6 C5 121.7(2) . . ?
N1 C6 C7 115.33(19) . . ?
C5 C6 C7 122.9(2) . . ?
N8 C7 C12 122.0(2) . . ?
N8 C7 C6 115.54(19) . . ?
C12 C7 C6 122.5(2) . . ?
C9 N8 C7 117.89(19) . . ?
C9 N8 Cu1 128.24(15) . . ?
C7 N8 Cu1 113.85(14) . . ?
N8 C9 C10 123.4(2) . . ?
N8 C9 C13 115.41(17) . . ?
C10 C9 C13 121.13(19) . . ?
C9 C10 C11 118.1(2) . . ?
C12 C11 C10 119.3(2) . . ?
C11 C12 C7 119.2(2) . . ?
N18 C13 C14 122.4(2) . . ?
N18 C13 C9 113.51(19) . . ?
C14 C13 C9 123.99(19) . . ?
N15 C14 C13 119.15(19) . . ?
N15 C14 C19 115.05(19) . . ?
C13 C14 C19 125.80(19) . . ?
C16 N15 C14 118.1(2) . . ?
C16 N15 Cu2 126.61(16) . . ?
C14 N15 Cu2 114.57(14) . . ?
N15 C16 C17 121.5(2) . . ?
N18 C17 C16 121.5(2) . . ?
C17 N18 C13 117.0(2) . . ?
N20 C19 C24 121.1(2) . . ?
N20 C19 C14 113.76(19) . . ?
C24 C19 C14 125.0(2) . . ?
C21 N20 C19 118.45(19) . . ?
C21 N20 Cu2 126.79(16) . . ?
C19 N20 Cu2 113.98(15) . . ?
N20 C21 C22 123.9(2) . . ?
C21 C22 C23 117.3(2) . . ?
C21 C22 C25 122.0(2) . . ?
C23 C22 C25 120.7(2) . . ?
C24 C23 C22 119.6(2) . . ?
C23 C24 C19 119.6(2) . . ?
C32 N31 C36 118.1(2) . . ?
C32 N31 Cu2 127.66(16) . . ?
C36 N31 Cu2 112.16(14) . . ?
N31 C32 C33 122.9(2) . . ?
C34 C33 C32 118.8(2) . . ?
C33 C34 C35 119.4(2) . . ?
C34 C35 C36 118.7(2) . . ?
N31 C36 C35 122.1(2) . . ?
N31 C36 C37 114.9(2) . . ?
C35 C36 C37 123.0(2) . . ?
N38 C37 C42 121.9(2) . . ?
N38 C37 C36 115.90(18) . . ?
C42 C37 C36 122.1(2) . . ?
C39 N38 C37 118.64(18) . . ?
C39 N38 Cu2 129.09(15) . . ?
C37 N38 Cu2 112.03(13) . . ?
N38 C39 C40 122.7(2) . . ?
N38 C39 C43 117.25(18) . . ?
C40 C39 C43 120.04(19) . . ?
C39 C40 C41 118.3(2) . . ?
C42 C41 C40 119.6(2) . . ?
C41 C42 C37 118.8(2) . . ?
N48 C43 C44 121.4(2) . . ?
N48 C43 C39 114.04(18) . . ?
C44 C43 C39 124.51(19) . . ?
N45 C44 C43 119.96(18) . . ?
N45 C44 C49 114.53(18) . . ?
C43 C44 C49 125.51(19) . . ?
C46 N45 C44 118.07(19) . . ?
C46 N45 Cu1 126.69(15) . . ?
C44 N45 Cu1 114.06(14) . . ?
N45 C46 C47 120.7(2) . . ?
N48 C47 C46 122.2(2) . . ?
C47 N48 C43 117.29(19) . . ?
N50 C49 C54 120.79(19) . . ?
N50 C49 C44 114.01(18) . . ?
C54 C49 C44 125.13(19) . . ?
C51 N50 C49 119.04(19) . . ?
C51 N50 Cu1 125.92(15) . . ?
C49 N50 Cu1 114.02(14) . . ?
N50 C51 C52 123.5(2) . . ?
C53 C52 C51 117.0(2) . . ?
C53 C52 C55 122.4(2) . . ?
C51 C52 C55 120.7(2) . . ?
C54 C53 C52 120.5(2) . . ?
C53 C54 C49 119.1(2) . . ?
F64 B60 F63 114.1(3) . . ?
F64 B60 F61 108.5(2) . . ?
F63 B60 F61 108.2(2) . . ?
F64 B60 F62 109.5(2) . . ?
F63 B60 F62 108.0(2) . . ?
F61 B60 F62 108.5(2) . . ?
F71 B70 F72 110.8(2) . . ?
F71 B70 F74 109.8(2) . . ?
F72 B70 F74 108.2(2) . . ?
F71 B70 F73 109.7(2) . . ?
F72 B70 F73 108.6(2) . . ?
F74 B70 F73 109.7(2) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        31.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.065

#===END