# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'H V Rasika Dias'
_publ_contact_author_email       DIAS@UTA.EDU

_publ_section_title              
;
Sandwiched Sodium and Half-sandwiched Copper Carbonyl
Complexes Featuring Polyfluorinated Tris(triazolyl)borate
[HB(3,5-(CF3)2Tz)3]-
;
loop_
_publ_author_name
'H V Rasika Dias'
'Thomas R Cundari'
'Xiaodi Kou.'
'Jiang Wu.'

# Attachment 'Na-Cu.cif'

data_dias548s
_database_code_depnum_ccdc_archive 'CCDC 702765'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (Na(THF)6)((HB(3,5-(CF3)2Tz)3)2Na)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H50 B2 F36 N18 Na2 O6'
_chemical_formula_weight         1726.66

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'
B B 0.0013 0.0007 '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'
Na Na 0.0362 0.0249 '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                   11.0628(4)
_cell_length_b                   12.1043(5)
_cell_length_c                   14.7207(6)
_cell_angle_alpha                77.688(1)
_cell_angle_beta                 78.630(1)
_cell_angle_gamma                67.578(1)
_cell_volume                     1765.58(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8180
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             868
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_T_max  0.9643
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15251
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_sigmaI/netI    0.0225
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         26.50
_reflns_number_total             7268
_reflns_number_gt                6338
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0734P)^2^+1.1026P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7268
_refine_ls_number_parameters     522
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1250
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Na1 Na 0.5000 0.0000 0.5000 0.0227(2) Uani 1 2 d S . .
Na2 Na 0.0000 0.5000 0.0000 0.0453(3) Uani 1 2 d S . .
N1 N 0.23522(14) 0.03022(13) 0.38923(10) 0.0197(3) Uani 1 1 d . . .
N2 N 0.28505(14) 0.09985(13) 0.42158(10) 0.0213(3) Uani 1 1 d . . .
N3 N 0.06977(14) 0.20447(13) 0.40367(11) 0.0242(3) Uani 1 1 d . . .
N4 N 0.45163(13) -0.09419(12) 0.30505(10) 0.0197(3) Uani 1 1 d . . .
N5 N 0.54780(14) -0.08217(13) 0.34308(10) 0.0211(3) Uani 1 1 d . . .
N6 N 0.61464(15) -0.09783(14) 0.18900(11) 0.0248(3) Uani 1 1 d . . .
N7 N 0.64872(13) 0.18913(13) 0.54409(10) 0.0194(3) Uani 1 1 d . . .
N8 N 0.60615(13) 0.16483(13) 0.47232(10) 0.0205(3) Uani 1 1 d . . .
N9 N 0.62815(15) 0.34869(13) 0.43250(11) 0.0240(3) Uani 1 1 d . . .
O1 O 0.19366(17) 0.38384(16) 0.06353(13) 0.0504(4) Uani 1 1 d . . .
O2 O -0.12428(18) 0.50396(17) 0.15187(11) 0.0565(5) Uani 1 1 d . . .
O3 O -0.03592(18) 0.31558(18) -0.00224(12) 0.0530(4) Uani 1 1 d . . .
B B 0.32011(18) -0.09801(17) 0.36489(13) 0.0193(4) Uani 1 1 d . . .
C1 C 0.18283(17) 0.20129(15) 0.42815(12) 0.0222(3) Uani 1 1 d . . .
C2 C 0.10775(16) 0.09613(15) 0.38026(12) 0.0216(3) Uani 1 1 d . . .
C3 C 0.18936(18) 0.30898(17) 0.45942(15) 0.0301(4) Uani 1 1 d . . .
C4 C 0.01419(18) 0.05093(17) 0.35072(14) 0.0281(4) Uani 1 1 d . . .
C5 C 0.64118(17) -0.08552(15) 0.27132(13) 0.0225(3) Uani 1 1 d . . .
C6 C 0.49535(17) -0.10310(15) 0.21396(12) 0.0225(3) Uani 1 1 d . . .
C7 C 0.77021(18) -0.07803(18) 0.28151(14) 0.0288(4) Uani 1 1 d . . .
C8 C 0.41714(19) -0.11609(18) 0.14589(13) 0.0293(4) Uani 1 1 d . . .
C9 C 0.59680(16) 0.26198(15) 0.40871(12) 0.0219(3) Uani 1 1 d . . .
C10 C 0.66009(16) 0.29905(15) 0.51733(12) 0.0218(3) Uani 1 1 d . . .
C11 C 0.55659(18) 0.27565(16) 0.31456(13) 0.0264(4) Uani 1 1 d . . .
C12 C 0.70080(18) 0.36228(16) 0.57740(13) 0.0262(4) Uani 1 1 d . . .
C13 C 0.2455(2) 0.2535(2) 0.08638(17) 0.0442(5) Uani 1 1 d . . .
H13A H 0.2662 0.2155 0.0293 0.053 Uiso 1 1 calc R . .
H13B H 0.1811 0.2241 0.1314 0.053 Uiso 1 1 calc R . .
C14 C 0.3695(3) 0.2245(3) 0.12962(18) 0.0510(6) Uani 1 1 d . . .
H14A H 0.4358 0.1454 0.1164 0.061 Uiso 1 1 calc R . .
H14B H 0.3499 0.2238 0.1983 0.061 Uiso 1 1 calc R . .
C15 C 0.4168(3) 0.3287(2) 0.08064(18) 0.0503(6) Uani 1 1 d . . .
H15A H 0.4738 0.3421 0.1181 0.060 Uiso 1 1 calc R . .
H15B H 0.4645 0.3150 0.0173 0.060 Uiso 1 1 calc R . .
C16 C 0.2851(3) 0.4330(3) 0.0761(2) 0.0605(7) Uani 1 1 d . . .
H16A H 0.2573 0.4684 0.1349 0.073 Uiso 1 1 calc R . .
H16B H 0.2920 0.4971 0.0231 0.073 Uiso 1 1 calc R . .
C17A C -0.0767(3) 0.4263(3) 0.23618(19) 0.0402(11) Uani 0.790(10) 1 d P A 1
H17A H 0.0207 0.3981 0.2303 0.048 Uiso 0.790(10) 1 calc PR A 1
H17B H -0.1042 0.3550 0.2494 0.048 Uiso 0.790(10) 1 calc PR A 1
C17B C -0.0389(11) 0.4900(14) 0.2383(7) 0.042(4) Uani 0.210(10) 1 d P A 2
H17C H 0.0325 0.4100 0.2467 0.051 Uiso 0.210(10) 1 calc PR A 2
H17D H -0.0015 0.5548 0.2283 0.051 Uiso 0.210(10) 1 calc PR A 2
C18 C -0.1374(2) 0.5023(2) 0.31096(16) 0.0465(6) Uani 1 1 d . . .
H18A H -0.0858 0.5528 0.3129 0.056 Uiso 1 1 calc R A 1
H18B H -0.1440 0.4520 0.3730 0.056 Uiso 1 1 calc R A 1
C19 C -0.2725(2) 0.57965(19) 0.28355(15) 0.0365(5) Uani 1 1 d . A .
H19A H -0.2989 0.6629 0.2973 0.044 Uiso 1 1 calc R . .
H19B H -0.3396 0.5446 0.3171 0.044 Uiso 1 1 calc R . .
C20 C -0.2556(2) 0.5787(2) 0.17857(16) 0.0443(5) Uani 1 1 d . A .
H20A H -0.3184 0.5467 0.1638 0.053 Uiso 1 1 calc R . .
H20B H -0.2730 0.6618 0.1441 0.053 Uiso 1 1 calc R . .
C21 C -0.1131(4) 0.2549(3) 0.0636(2) 0.0694(9) Uani 1 1 d . A .
H21A H -0.1821 0.3122 0.1022 0.083 Uiso 1 1 calc R . .
H21B H -0.0564 0.1885 0.1057 0.083 Uiso 1 1 calc R . .
C22 C -0.1752(4) 0.2051(4) 0.0070(2) 0.0758(9) Uani 1 1 d . . .
H22A H -0.1802 0.1260 0.0391 0.091 Uiso 1 1 calc R A .
H22B H -0.2649 0.2618 -0.0043 0.091 Uiso 1 1 calc R . .
C23 C -0.0845(4) 0.1922(5) -0.0817(3) 0.0943(14) Uani 1 1 d . A .
H23A H -0.1349 0.2287 -0.1359 0.113 Uiso 1 1 calc R . .
H23B H -0.0347 0.1056 -0.0860 0.113 Uiso 1 1 calc R . .
C24 C 0.0085(3) 0.2557(4) -0.0820(2) 0.0720(9) Uani 1 1 d . A .
H24A H 0.0994 0.1966 -0.0788 0.086 Uiso 1 1 calc R . .
H24B H 0.0081 0.3148 -0.1400 0.086 Uiso 1 1 calc R . .
F1 F 0.18019(14) 0.39950(11) 0.38845(10) 0.0471(3) Uani 1 1 d . . .
F2 F 0.30323(11) 0.28142(10) 0.49225(9) 0.0370(3) Uani 1 1 d . . .
F3 F 0.09211(13) 0.34948(13) 0.52634(11) 0.0501(4) Uani 1 1 d . . .
F4 F -0.10759(11) 0.13114(11) 0.35972(10) 0.0411(3) Uani 1 1 d . . .
F5 F 0.04543(12) 0.03234(12) 0.26173(9) 0.0395(3) Uani 1 1 d . . .
F6 F 0.01338(11) -0.05306(10) 0.40352(9) 0.0362(3) Uani 1 1 d . . .
F7 F 0.80244(12) 0.00220(12) 0.21419(9) 0.0434(3) Uani 1 1 d . . .
F8 F 0.76479(11) -0.04647(12) 0.36362(9) 0.0378(3) Uani 1 1 d . . .
F9 F 0.86845(11) -0.18390(11) 0.27654(10) 0.0397(3) Uani 1 1 d . . .
F10 F 0.29715(12) -0.03186(12) 0.14715(9) 0.0413(3) Uani 1 1 d . . .
F11 F 0.40334(13) -0.22342(12) 0.16469(9) 0.0397(3) Uani 1 1 d . . .
F12 F 0.47866(13) -0.10551(13) 0.05911(8) 0.0415(3) Uani 1 1 d . . .
F13 F 0.65482(13) 0.27701(14) 0.24618(8) 0.0440(3) Uani 1 1 d . . .
F14 F 0.52139(14) 0.18419(11) 0.30835(8) 0.0395(3) Uani 1 1 d . . .
F15 F 0.45634(14) 0.37703(11) 0.29599(9) 0.0446(3) Uani 1 1 d . . .
F16 F 0.68792(13) 0.47354(10) 0.53576(8) 0.0366(3) Uani 1 1 d . . .
F17 F 0.62598(12) 0.36901(10) 0.66068(8) 0.0337(3) Uani 1 1 d . . .
F18 F 0.82571(11) 0.30474(11) 0.59350(9) 0.0380(3) Uani 1 1 d . . .
H H 0.2646(19) -0.1209(17) 0.3266(13) 0.017(5) Uiso 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
Na1 0.0206(5) 0.0232(5) 0.0279(5) -0.0069(4) -0.0061(4) -0.0087(4)
Na2 0.0384(7) 0.0473(7) 0.0286(6) -0.0051(5) -0.0043(5) 0.0081(5)
N1 0.0180(7) 0.0201(7) 0.0233(7) -0.0035(5) -0.0041(5) -0.0086(6)
N2 0.0202(7) 0.0205(7) 0.0262(7) -0.0058(6) -0.0048(6) -0.0083(6)
N3 0.0206(7) 0.0215(7) 0.0307(8) -0.0027(6) -0.0065(6) -0.0069(6)
N4 0.0178(7) 0.0192(7) 0.0230(7) -0.0042(5) -0.0041(5) -0.0062(5)
N5 0.0180(7) 0.0198(7) 0.0276(7) -0.0060(6) -0.0033(6) -0.0075(5)
N6 0.0236(7) 0.0246(7) 0.0257(8) -0.0049(6) -0.0018(6) -0.0083(6)
N7 0.0172(7) 0.0192(7) 0.0235(7) -0.0051(5) -0.0028(5) -0.0072(5)
N8 0.0181(7) 0.0217(7) 0.0229(7) -0.0044(6) -0.0044(5) -0.0070(5)
N9 0.0248(7) 0.0217(7) 0.0270(8) -0.0037(6) -0.0029(6) -0.0099(6)
O1 0.0436(9) 0.0433(9) 0.0538(10) -0.0047(8) -0.0151(8) -0.0010(7)
O2 0.0530(10) 0.0554(10) 0.0279(8) -0.0033(7) -0.0026(7) 0.0144(8)
O3 0.0480(10) 0.0640(11) 0.0396(9) -0.0180(8) 0.0032(7) -0.0106(9)
B 0.0179(8) 0.0194(9) 0.0228(9) -0.0045(7) -0.0030(7) -0.0080(7)
C1 0.0206(8) 0.0196(8) 0.0265(9) -0.0030(6) -0.0046(6) -0.0067(6)
C2 0.0195(8) 0.0191(8) 0.0256(8) -0.0012(6) -0.0043(6) -0.0066(6)
C3 0.0241(9) 0.0219(9) 0.0452(11) -0.0093(8) -0.0101(8) -0.0043(7)
C4 0.0203(8) 0.0244(9) 0.0406(11) -0.0058(8) -0.0092(7) -0.0061(7)
C5 0.0207(8) 0.0192(8) 0.0278(9) -0.0053(7) -0.0013(7) -0.0073(6)
C6 0.0222(8) 0.0201(8) 0.0234(8) -0.0034(6) -0.0026(6) -0.0054(7)
C7 0.0224(9) 0.0328(10) 0.0334(10) -0.0093(8) 0.0020(7) -0.0126(7)
C8 0.0287(9) 0.0363(10) 0.0234(9) -0.0058(7) -0.0032(7) -0.0113(8)
C9 0.0186(8) 0.0205(8) 0.0259(9) -0.0038(6) -0.0025(6) -0.0062(6)
C10 0.0199(8) 0.0191(8) 0.0274(9) -0.0045(6) -0.0023(6) -0.0077(6)
C11 0.0280(9) 0.0244(9) 0.0269(9) -0.0024(7) -0.0054(7) -0.0092(7)
C12 0.0284(9) 0.0233(9) 0.0313(9) -0.0064(7) -0.0039(7) -0.0129(7)
C13 0.0409(12) 0.0417(12) 0.0421(12) -0.0042(10) -0.0115(10) -0.0042(10)
C14 0.0488(14) 0.0568(15) 0.0413(13) -0.0021(11) -0.0178(11) -0.0091(12)
C15 0.0508(14) 0.0553(15) 0.0445(13) -0.0134(11) -0.0191(11) -0.0092(12)
C16 0.0750(19) 0.0450(14) 0.0630(17) -0.0140(13) -0.0225(15) -0.0134(14)
C17A 0.0428(17) 0.0352(17) 0.0287(14) -0.0025(11) -0.0066(11) 0.0012(13)
C17B 0.032(6) 0.054(9) 0.029(5) 0.008(5) -0.006(4) -0.008(5)
C18 0.0427(13) 0.0566(15) 0.0316(11) -0.0102(10) -0.0019(9) -0.0078(11)
C19 0.0388(11) 0.0277(10) 0.0334(11) -0.0014(8) 0.0029(8) -0.0066(8)
C20 0.0401(12) 0.0453(13) 0.0378(12) -0.0078(10) -0.0059(9) -0.0032(10)
C21 0.092(2) 0.0688(19) 0.0393(14) -0.0018(13) -0.0005(14) -0.0273(18)
C22 0.077(2) 0.085(2) 0.066(2) -0.0204(17) 0.0146(16) -0.0370(19)
C23 0.093(3) 0.140(4) 0.081(2) -0.052(3) 0.031(2) -0.078(3)
C24 0.0626(19) 0.098(2) 0.0658(19) -0.0466(18) 0.0181(15) -0.0350(18)
F1 0.0587(8) 0.0227(6) 0.0680(9) 0.0036(6) -0.0315(7) -0.0175(6)
F2 0.0317(6) 0.0268(6) 0.0594(8) -0.0134(5) -0.0210(5) -0.0067(5)
F3 0.0364(7) 0.0484(8) 0.0724(10) -0.0405(7) 0.0041(6) -0.0114(6)
F4 0.0178(5) 0.0325(6) 0.0758(9) -0.0163(6) -0.0146(5) -0.0035(5)
F5 0.0350(6) 0.0492(7) 0.0423(7) -0.0129(6) -0.0149(5) -0.0157(6)
F6 0.0281(6) 0.0299(6) 0.0562(8) -0.0028(5) -0.0095(5) -0.0163(5)
F7 0.0352(7) 0.0513(8) 0.0500(8) 0.0003(6) -0.0003(6) -0.0290(6)
F8 0.0265(6) 0.0567(8) 0.0419(7) -0.0240(6) 0.0009(5) -0.0213(5)
F9 0.0202(5) 0.0403(7) 0.0574(8) -0.0188(6) -0.0042(5) -0.0040(5)
F10 0.0299(6) 0.0549(8) 0.0369(7) -0.0087(6) -0.0139(5) -0.0069(6)
F11 0.0517(8) 0.0461(7) 0.0351(6) -0.0087(5) -0.0107(5) -0.0286(6)
F12 0.0446(7) 0.0630(8) 0.0224(6) -0.0084(5) -0.0022(5) -0.0252(6)
F13 0.0413(7) 0.0691(9) 0.0251(6) -0.0054(6) -0.0007(5) -0.0261(7)
F14 0.0597(8) 0.0359(6) 0.0353(6) 0.0010(5) -0.0219(6) -0.0263(6)
F15 0.0500(8) 0.0340(7) 0.0392(7) -0.0066(5) -0.0232(6) 0.0058(6)
F16 0.0540(8) 0.0248(6) 0.0396(7) -0.0043(5) -0.0074(5) -0.0232(5)
F17 0.0444(7) 0.0314(6) 0.0299(6) -0.0104(5) -0.0007(5) -0.0175(5)
F18 0.0307(6) 0.0370(6) 0.0552(8) -0.0151(6) -0.0129(5) -0.0136(5)

_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
Na1 N5 2.5887(14) 2_656 ?
Na1 N5 2.5887(14) . ?
Na1 N2 2.5967(14) 2_656 ?
Na1 N2 2.5967(14) . ?
Na1 N8 2.6035(14) . ?
Na1 N8 2.6035(14) 2_656 ?
Na2 O1 2.3179(16) . ?
Na2 O1 2.3179(16) 2_565 ?
Na2 O2 2.3820(16) . ?
Na2 O2 2.3820(16) 2_565 ?
Na2 O3 2.420(2) 2_565 ?
Na2 O3 2.420(2) . ?
N1 C2 1.346(2) . ?
N1 N2 1.3676(19) . ?
N1 B 1.553(2) . ?
N2 C1 1.321(2) . ?
N3 C2 1.315(2) . ?
N3 C1 1.353(2) . ?
N4 C6 1.345(2) . ?
N4 N5 1.362(2) . ?
N4 B 1.557(2) . ?
N5 C5 1.319(2) . ?
N6 C6 1.321(2) . ?
N6 C5 1.352(2) . ?
N7 C10 1.351(2) . ?
N7 N8 1.363(2) . ?
N7 B 1.547(2) 2_656 ?
N8 C9 1.321(2) . ?
N9 C10 1.318(2) . ?
N9 C9 1.352(2) . ?
O1 C16 1.412(4) . ?
O1 C13 1.446(3) . ?
O2 C20 1.417(3) . ?
O2 C17A 1.444(3) . ?
O2 C17B 1.674(12) . ?
O3 C24 1.418(3) . ?
O3 C21 1.434(4) . ?
B N7 1.547(2) 2_656 ?
B H 1.05(2) . ?
C1 C3 1.502(2) . ?
C2 C4 1.507(2) . ?
C3 F3 1.324(2) . ?
C3 F1 1.331(2) . ?
C3 F2 1.335(2) . ?
C4 F4 1.327(2) . ?
C4 F5 1.332(2) . ?
C4 F6 1.333(2) . ?
C5 C7 1.502(2) . ?
C6 C8 1.513(3) . ?
C7 F8 1.327(2) . ?
C7 F7 1.329(2) . ?
C7 F9 1.332(2) . ?
C8 F12 1.329(2) . ?
C8 F10 1.330(2) . ?
C8 F11 1.330(2) . ?
C9 C11 1.495(2) . ?
C10 C12 1.510(2) . ?
C11 F15 1.322(2) . ?
C11 F13 1.330(2) . ?
C11 F14 1.331(2) . ?
C12 F16 1.321(2) . ?
C12 F18 1.332(2) . ?
C12 F17 1.336(2) . ?
C13 C14 1.514(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.534(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.523(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17A C18 1.476(4) . ?
C17A H17A 0.9900 . ?
C17A H17B 0.9900 . ?
C17B C18 1.356(11) . ?
C17B H17C 0.9900 . ?
C17B H17D 0.9900 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.522(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.512(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.479(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.499(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
N5 Na1 N5 180.0 2_656 . ?
N5 Na1 N2 73.00(4) 2_656 2_656 ?
N5 Na1 N2 107.00(4) . 2_656 ?
N5 Na1 N2 107.00(4) 2_656 . ?
N5 Na1 N2 73.00(4) . . ?
N2 Na1 N2 180.0 2_656 . ?
N5 Na1 N8 73.28(4) 2_656 . ?
N5 Na1 N8 106.72(4) . . ?
N2 Na1 N8 74.11(4) 2_656 . ?
N2 Na1 N8 105.89(4) . . ?
N5 Na1 N8 106.72(4) 2_656 2_656 ?
N5 Na1 N8 73.28(4) . 2_656 ?
N2 Na1 N8 105.89(4) 2_656 2_656 ?
N2 Na1 N8 74.11(4) . 2_656 ?
N8 Na1 N8 180.0 . 2_656 ?
O1 Na2 O1 180.00(12) . 2_565 ?
O1 Na2 O2 91.20(6) . . ?
O1 Na2 O2 88.80(6) 2_565 . ?
O1 Na2 O2 88.80(6) . 2_565 ?
O1 Na2 O2 91.20(6) 2_565 2_565 ?
O2 Na2 O2 180.00(10) . 2_565 ?
O1 Na2 O3 91.26(6) . 2_565 ?
O1 Na2 O3 88.74(6) 2_565 2_565 ?
O2 Na2 O3 92.97(7) . 2_565 ?
O2 Na2 O3 87.03(7) 2_565 2_565 ?
O1 Na2 O3 88.74(6) . . ?
O1 Na2 O3 91.26(6) 2_565 . ?
O2 Na2 O3 87.03(7) . . ?
O2 Na2 O3 92.97(7) 2_565 . ?
O3 Na2 O3 180.00(8) 2_565 . ?
C2 N1 N2 107.15(13) . . ?
C2 N1 B 129.74(14) . . ?
N2 N1 B 123.05(13) . . ?
C1 N2 N1 102.75(13) . . ?
C1 N2 Na1 133.51(11) . . ?
N1 N2 Na1 120.19(10) . . ?
C2 N3 C1 100.78(14) . . ?
C6 N4 N5 107.51(14) . . ?
C6 N4 B 130.75(14) . . ?
N5 N4 B 121.74(13) . . ?
C5 N5 N4 102.78(14) . . ?
C5 N5 Na1 132.11(11) . . ?
N4 N5 Na1 121.96(10) . . ?
C6 N6 C5 100.75(15) . . ?
C10 N7 N8 107.44(14) . . ?
C10 N7 B 130.26(14) . 2_656 ?
N8 N7 B 122.27(13) . 2_656 ?
C9 N8 N7 102.66(14) . . ?
C9 N8 Na1 132.97(11) . . ?
N7 N8 Na1 121.04(10) . . ?
C10 N9 C9 100.86(14) . . ?
C16 O1 C13 110.28(19) . . ?
C16 O1 Na2 122.86(15) . . ?
C13 O1 Na2 126.57(15) . . ?
C20 O2 C17A 106.43(18) . . ?
C20 O2 C17B 106.3(4) . . ?
C17A O2 C17B 37.2(5) . . ?
C20 O2 Na2 128.63(13) . . ?
C17A O2 Na2 124.94(15) . . ?
C17B O2 Na2 114.4(4) . . ?
C24 O3 C21 107.2(2) . . ?
C24 O3 Na2 121.78(18) . . ?
C21 O3 Na2 130.62(17) . . ?
N7 B N1 109.98(14) 2_656 . ?
N7 B N4 109.17(13) 2_656 . ?
N1 B N4 109.01(13) . . ?
N7 B H 111.2(10) 2_656 . ?
N1 B H 106.6(10) . . ?
N4 B H 110.9(10) . . ?
N2 C1 N3 116.15(15) . . ?
N2 C1 C3 123.02(15) . . ?
N3 C1 C3 120.83(15) . . ?
N3 C2 N1 113.17(15) . . ?
N3 C2 C4 122.28(15) . . ?
N1 C2 C4 124.50(15) . . ?
F3 C3 F1 107.45(16) . . ?
F3 C3 F2 108.05(17) . . ?
F1 C3 F2 107.71(16) . . ?
F3 C3 C1 111.58(16) . . ?
F1 C3 C1 110.89(16) . . ?
F2 C3 C1 110.99(14) . . ?
F4 C4 F5 107.60(15) . . ?
F4 C4 F6 107.93(15) . . ?
F5 C4 F6 107.49(15) . . ?
F4 C4 C2 110.08(15) . . ?
F5 C4 C2 112.35(15) . . ?
F6 C4 C2 111.21(15) . . ?
N5 C5 N6 116.19(15) . . ?
N5 C5 C7 121.56(16) . . ?
N6 C5 C7 122.24(16) . . ?
N6 C6 N4 112.78(15) . . ?
N6 C6 C8 122.83(16) . . ?
N4 C6 C8 124.39(16) . . ?
F8 C7 F7 108.24(16) . . ?
F8 C7 F9 107.51(16) . . ?
F7 C7 F9 107.01(15) . . ?
F8 C7 C5 110.87(15) . . ?
F7 C7 C5 111.54(16) . . ?
F9 C7 C5 111.49(15) . . ?
F12 C8 F10 107.70(16) . . ?
F12 C8 F11 107.51(16) . . ?
F10 C8 F11 107.65(16) . . ?
F12 C8 C6 109.97(16) . . ?
F10 C8 C6 111.99(15) . . ?
F11 C8 C6 111.82(15) . . ?
N8 C9 N9 116.31(16) . . ?
N8 C9 C11 122.53(16) . . ?
N9 C9 C11 121.15(15) . . ?
N9 C10 N7 112.73(15) . . ?
N9 C10 C12 122.41(16) . . ?
N7 C10 C12 124.84(16) . . ?
F15 C11 F13 106.88(15) . . ?
F15 C11 F14 107.66(15) . . ?
F13 C11 F14 106.93(16) . . ?
F15 C11 C9 112.35(15) . . ?
F13 C11 C9 111.57(15) . . ?
F14 C11 C9 111.16(15) . . ?
F16 C12 F18 108.10(15) . . ?
F16 C12 F17 108.03(15) . . ?
F18 C12 F17 107.31(15) . . ?
F16 C12 C10 110.20(15) . . ?
F18 C12 C10 111.95(15) . . ?
F17 C12 C10 111.10(14) . . ?
O1 C13 C14 105.2(2) . . ?
O1 C13 H13A 110.7 . . ?
C14 C13 H13A 110.7 . . ?
O1 C13 H13B 110.7 . . ?
C14 C13 H13B 110.7 . . ?
H13A C13 H13B 108.8 . . ?
C13 C14 C15 102.5(2) . . ?
C13 C14 H14A 111.3 . . ?
C15 C14 H14A 111.3 . . ?
C13 C14 H14B 111.3 . . ?
C15 C14 H14B 111.3 . . ?
H14A C14 H14B 109.2 . . ?
C16 C15 C14 100.3(2) . . ?
C16 C15 H15A 111.7 . . ?
C14 C15 H15A 111.7 . . ?
C16 C15 H15B 111.7 . . ?
C14 C15 H15B 111.7 . . ?
H15A C15 H15B 109.5 . . ?
O1 C16 C15 106.3(2) . . ?
O1 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
O1 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
O2 C17A C18 104.9(2) . . ?
O2 C17A H17A 110.8 . . ?
C18 C17A H17A 110.8 . . ?
O2 C17A H17B 110.8 . . ?
C18 C17A H17B 110.8 . . ?
H17A C17A H17B 108.8 . . ?
C18 C17B O2 99.1(7) . . ?
C18 C17B H17C 112.0 . . ?
O2 C17B H17C 112.0 . . ?
C18 C17B H17D 112.0 . . ?
O2 C17B H17D 112.0 . . ?
H17C C17B H17D 109.6 . . ?
C17B C18 C17A 41.8(7) . . ?
C17B C18 C19 114.1(5) . . ?
C17A C18 C19 103.6(2) . . ?
C17B C18 H18A 69.6 . . ?
C17A C18 H18A 111.0 . . ?
C19 C18 H18A 111.0 . . ?
C17B C18 H18B 131.7 . . ?
C17A C18 H18B 111.0 . . ?
C19 C18 H18B 111.0 . . ?
H18A C18 H18B 109.0 . . ?
C18 C19 C20 103.56(17) . . ?
C18 C19 H19A 111.0 . . ?
C20 C19 H19A 111.0 . . ?
C18 C19 H19B 111.0 . . ?
C20 C19 H19B 111.0 . . ?
H19A C19 H19B 109.0 . . ?
O2 C20 C19 107.84(18) . . ?
O2 C20 H20A 110.1 . . ?
C19 C20 H20A 110.1 . . ?
O2 C20 H20B 110.1 . . ?
C19 C20 H20B 110.1 . . ?
H20A C20 H20B 108.5 . . ?
O3 C21 C22 106.8(2) . . ?
O3 C21 H21A 110.4 . . ?
C22 C21 H21A 110.4 . . ?
O3 C21 H21B 110.4 . . ?
C22 C21 H21B 110.4 . . ?
H21A C21 H21B 108.6 . . ?
C23 C22 C21 103.1(3) . . ?
C23 C22 H22A 111.1 . . ?
C21 C22 H22A 111.1 . . ?
C23 C22 H22B 111.1 . . ?
C21 C22 H22B 111.1 . . ?
H22A C22 H22B 109.1 . . ?
C22 C23 C24 107.7(3) . . ?
C22 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
C22 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
O3 C24 C23 106.9(2) . . ?
O3 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
O3 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.063

data_dias560s
_database_code_depnum_ccdc_archive 'CCDC 702766'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (HB(3,5-(CF3)2Tz)3)CuCO
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H B Cu F18 N9 O'
_chemical_formula_weight         715.58

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'
B B 0.0013 0.0007 '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'
Cu Cu 0.3201 1.2651 '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                   8.1038(4)
_cell_length_b                   8.4877(4)
_cell_length_c                   18.8719(10)
_cell_angle_alpha                78.413(1)
_cell_angle_beta                 89.846(1)
_cell_angle_gamma                62.019(1)
_cell_volume                     1116.65(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4665
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      28.36

_exptl_crystal_description       rods
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_T_max  0.9661
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8987
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0391
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4347
_reflns_number_gt                3846
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_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^)+(0.0811P)^2^+1.4681P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4347
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1345
_refine_ls_wR_factor_gt          0.1298
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.65405(5) 0.68522(5) 0.64904(2) 0.01660(15) Uani 1 1 d . . .
N1 N 0.7812(4) 0.4217(4) 0.79083(15) 0.0162(6) Uani 1 1 d . . .
N2 N 0.7106(4) 0.4430(4) 0.72183(15) 0.0162(6) Uani 1 1 d . . .
N3 N 0.7595(4) 0.1705(4) 0.78939(16) 0.0212(6) Uani 1 1 d . . .
N4 N 0.9477(4) 0.6103(4) 0.76185(15) 0.0171(6) Uani 1 1 d . . .
N5 N 0.9060(4) 0.6588(4) 0.68818(15) 0.0170(6) Uani 1 1 d . . .
N6 N 1.1888(4) 0.6343(4) 0.71443(17) 0.0213(6) Uani 1 1 d . . .
N7 N 0.6139(4) 0.7545(4) 0.79607(15) 0.0170(6) Uani 1 1 d . . .
N8 N 0.5214(4) 0.8269(4) 0.72769(15) 0.0173(6) Uani 1 1 d . . .
N9 N 0.3415(4) 0.9932(4) 0.80438(17) 0.0244(6) Uani 1 1 d . . .
B B 0.8081(5) 0.5775(5) 0.8123(2) 0.0185(7) Uani 1 1 d . . .
C1 C 0.7022(5) 0.2899(4) 0.72451(18) 0.0176(7) Uani 1 1 d . . .
C2 C 0.8088(5) 0.2571(5) 0.82938(19) 0.0208(7) Uani 1 1 d . . .
C3 C 0.6317(5) 0.2532(5) 0.6588(2) 0.0225(7) Uani 1 1 d . . .
C4 C 0.8823(5) 0.1820(5) 0.9083(2) 0.0243(8) Uani 1 1 d . . .
C5 C 1.0536(5) 0.6713(4) 0.66302(19) 0.0194(7) Uani 1 1 d . . .
C6 C 1.1181(5) 0.5974(4) 0.7749(2) 0.0201(7) Uani 1 1 d . . .
C7 C 1.0655(5) 0.7197(5) 0.5825(2) 0.0251(8) Uani 1 1 d . . .
C8 C 1.2199(5) 0.5427(5) 0.8498(2) 0.0250(8) Uani 1 1 d . . .
C9 C 0.3613(5) 0.9681(4) 0.73577(19) 0.0189(7) Uani 1 1 d . . .
C10 C 0.5023(5) 0.8566(5) 0.8403(2) 0.0213(7) Uani 1 1 d . . .
C11 C 0.2091(5) 1.0886(5) 0.6744(2) 0.0248(8) Uani 1 1 d . . .
C12 C 0.5525(5) 0.8193(5) 0.9209(2) 0.0288(8) Uani 1 1 d . . .
C13 C 0.5718(5) 0.7515(5) 0.55302(19) 0.0214(7) Uani 1 1 d . . .
F1 F 0.6655(4) 0.3345(4) 0.59768(13) 0.0449(7) Uani 1 1 d . . .
F2 F 0.4481(3) 0.3093(4) 0.65689(16) 0.0446(7) Uani 1 1 d . . .
F3 F 0.7131(3) 0.0753(3) 0.66138(13) 0.0307(5) Uani 1 1 d . . .
F4 F 0.9319(5) 0.0054(3) 0.92626(14) 0.0539(8) Uani 1 1 d . . .
F5 F 0.7531(3) 0.2678(4) 0.94987(13) 0.0428(6) Uani 1 1 d . . .
F6 F 1.0310(3) 0.1997(3) 0.92363(12) 0.0318(5) Uani 1 1 d . . .
F7 F 1.2123(4) 0.7443(5) 0.56953(14) 0.0505(7) Uani 1 1 d . . .
F8 F 1.0792(5) 0.5885(4) 0.55053(14) 0.0492(7) Uani 1 1 d . . .
F9 F 0.9132(4) 0.8710(4) 0.54947(14) 0.0481(7) Uani 1 1 d . . .
F10 F 1.3780(3) 0.5529(4) 0.84501(13) 0.0376(6) Uani 1 1 d . . .
F11 F 1.1172(3) 0.6496(4) 0.89269(14) 0.0437(6) Uani 1 1 d . . .
F12 F 1.2645(4) 0.3714(3) 0.88243(14) 0.0407(6) Uani 1 1 d . . .
F13 F 0.1253(3) 1.2627(3) 0.68055(14) 0.0332(5) Uani 1 1 d . . .
F14 F 0.0752(3) 1.0389(3) 0.67419(14) 0.0324(5) Uani 1 1 d . . .
F15 F 0.2751(3) 1.0835(3) 0.60995(12) 0.0335(5) Uani 1 1 d . . .
F16 F 0.4171(3) 0.9440(4) 0.94937(13) 0.0412(6) Uani 1 1 d . . .
F17 F 0.7116(3) 0.8215(4) 0.93504(13) 0.0368(6) Uani 1 1 d . . .
F18 F 0.5742(4) 0.6553(3) 0.95481(12) 0.0368(6) Uani 1 1 d . . .
O O 0.5204(4) 0.7959(4) 0.49375(15) 0.0351(7) Uani 1 1 d . . .
H H 0.855(6) 0.544(6) 0.865(2) 0.030 Uiso 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
Cu 0.0164(2) 0.0163(2) 0.0179(2) -0.00605(16) 0.00444(15) -0.00758(17)
N1 0.0162(13) 0.0153(13) 0.0177(14) -0.0056(11) 0.0047(11) -0.0074(11)
N2 0.0146(13) 0.0165(13) 0.0181(14) -0.0055(11) 0.0044(10) -0.0072(11)
N3 0.0224(15) 0.0179(14) 0.0257(16) -0.0073(12) 0.0034(12) -0.0105(12)
N4 0.0147(13) 0.0151(13) 0.0236(15) -0.0081(11) 0.0055(11) -0.0074(11)
N5 0.0159(14) 0.0139(13) 0.0222(15) -0.0067(11) 0.0060(11) -0.0070(11)
N6 0.0181(14) 0.0201(14) 0.0291(16) -0.0093(12) 0.0077(12) -0.0105(12)
N7 0.0167(14) 0.0179(13) 0.0194(14) -0.0069(11) 0.0060(11) -0.0097(11)
N8 0.0163(14) 0.0164(13) 0.0211(14) -0.0074(11) 0.0055(11) -0.0082(11)
N9 0.0209(15) 0.0238(15) 0.0302(17) -0.0126(13) 0.0073(12) -0.0097(13)
B 0.0172(18) 0.0168(17) 0.024(2) -0.0074(15) 0.0056(15) -0.0093(15)
C1 0.0150(16) 0.0165(15) 0.0214(17) -0.0073(13) 0.0052(13) -0.0065(13)
C2 0.0201(17) 0.0179(16) 0.0252(18) -0.0058(13) 0.0067(14) -0.0095(14)
C3 0.0218(18) 0.0197(17) 0.0278(19) -0.0100(14) 0.0020(14) -0.0095(14)
C4 0.033(2) 0.0207(17) 0.0227(18) -0.0048(14) 0.0048(15) -0.0160(15)
C5 0.0174(16) 0.0157(15) 0.0260(18) -0.0070(13) 0.0079(13) -0.0078(13)
C6 0.0161(16) 0.0145(15) 0.0318(19) -0.0097(13) 0.0058(14) -0.0072(13)
C7 0.0209(18) 0.0256(18) 0.033(2) -0.0091(15) 0.0105(15) -0.0133(15)
C8 0.0211(18) 0.0259(18) 0.033(2) -0.0106(15) 0.0040(15) -0.0141(15)
C9 0.0174(16) 0.0167(15) 0.0260(18) -0.0088(13) 0.0087(13) -0.0094(13)
C10 0.0192(17) 0.0223(17) 0.0287(19) -0.0136(14) 0.0105(14) -0.0120(14)
C11 0.0228(18) 0.0175(16) 0.035(2) -0.0089(15) 0.0087(15) -0.0091(14)
C12 0.0240(19) 0.032(2) 0.034(2) -0.0194(17) 0.0108(16) -0.0117(16)
C13 0.0198(17) 0.0229(17) 0.0236(19) -0.0079(14) 0.0054(14) -0.0110(14)
F1 0.085(2) 0.0482(15) 0.0226(12) -0.0059(11) -0.0002(12) -0.0501(15)
F2 0.0189(12) 0.0541(16) 0.0641(18) -0.0404(14) 0.0008(11) -0.0096(11)
F3 0.0353(13) 0.0205(10) 0.0406(13) -0.0178(9) 0.0026(10) -0.0125(9)
F4 0.101(2) 0.0279(13) 0.0357(14) 0.0084(11) -0.0182(15) -0.0390(15)
F5 0.0317(13) 0.0652(17) 0.0229(12) -0.0085(11) 0.0095(10) -0.0167(12)
F6 0.0273(12) 0.0379(13) 0.0292(12) -0.0011(10) -0.0008(9) -0.0172(10)
F7 0.0423(15) 0.091(2) 0.0353(14) -0.0085(14) 0.0165(12) -0.0478(16)
F8 0.087(2) 0.0459(15) 0.0293(13) -0.0194(11) 0.0194(14) -0.0399(16)
F9 0.0367(14) 0.0448(15) 0.0313(14) 0.0055(11) 0.0097(11) 0.0004(11)
F10 0.0264(12) 0.0575(16) 0.0378(14) -0.0084(11) 0.0005(10) -0.0281(12)
F11 0.0309(13) 0.0593(16) 0.0409(15) -0.0328(13) 0.0034(11) -0.0133(12)
F12 0.0476(15) 0.0362(13) 0.0391(14) 0.0022(11) -0.0125(11) -0.0247(12)
F13 0.0261(12) 0.0153(10) 0.0510(15) -0.0101(10) 0.0043(10) -0.0030(9)
F14 0.0207(11) 0.0289(11) 0.0464(14) -0.0046(10) -0.0012(10) -0.0124(9)
F15 0.0262(12) 0.0321(12) 0.0277(12) -0.0043(9) 0.0058(9) -0.0031(9)
F16 0.0327(13) 0.0515(15) 0.0360(14) -0.0312(12) 0.0135(10) -0.0094(11)
F17 0.0294(12) 0.0559(15) 0.0364(13) -0.0265(11) 0.0081(10) -0.0233(11)
F18 0.0465(15) 0.0433(14) 0.0250(12) -0.0110(10) 0.0094(10) -0.0238(12)
O 0.0415(17) 0.0461(17) 0.0240(15) -0.0052(12) 0.0028(12) -0.0271(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
Cu C13 1.814(4) . ?
Cu N5 2.068(3) . ?
Cu N8 2.074(3) . ?
Cu N2 2.076(3) . ?
N1 C2 1.353(4) . ?
N1 N2 1.367(4) . ?
N1 B 1.564(4) . ?
N2 C1 1.324(4) . ?
N3 C2 1.330(5) . ?
N3 C1 1.344(5) . ?
N4 C6 1.353(4) . ?
N4 N5 1.363(4) . ?
N4 B 1.564(5) . ?
N5 C5 1.328(4) . ?
N6 C6 1.323(5) . ?
N6 C5 1.341(5) . ?
N7 C10 1.347(4) . ?
N7 N8 1.364(4) . ?
N7 B 1.558(5) . ?
N8 C9 1.325(4) . ?
N9 C10 1.332(5) . ?
N9 C9 1.351(5) . ?
B H 1.01(4) . ?
C1 C3 1.513(5) . ?
C2 C4 1.499(5) . ?
C3 F1 1.318(5) . ?
C3 F3 1.325(4) . ?
C3 F2 1.330(4) . ?
C4 F6 1.322(4) . ?
C4 F5 1.323(4) . ?
C4 F4 1.324(4) . ?
C5 C7 1.508(5) . ?
C6 C8 1.509(5) . ?
C7 F7 1.316(4) . ?
C7 F9 1.325(5) . ?
C7 F8 1.329(4) . ?
C8 F11 1.324(4) . ?
C8 F10 1.326(4) . ?
C8 F12 1.331(4) . ?
C9 C11 1.502(5) . ?
C10 C12 1.506(5) . ?
C11 F15 1.328(4) . ?
C11 F13 1.336(4) . ?
C11 F14 1.336(4) . ?
C12 F16 1.323(4) . ?
C12 F17 1.327(4) . ?
C12 F18 1.339(5) . ?
C13 O 1.119(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
C13 Cu N5 123.36(14) . . ?
C13 Cu N8 126.25(13) . . ?
N5 Cu N8 89.82(11) . . ?
C13 Cu N2 127.45(13) . . ?
N5 Cu N2 89.52(11) . . ?
N8 Cu N2 88.85(11) . . ?
C2 N1 N2 107.1(3) . . ?
C2 N1 B 132.4(3) . . ?
N2 N1 B 120.4(3) . . ?
C1 N2 N1 103.5(3) . . ?
C1 N2 Cu 140.4(2) . . ?
N1 N2 Cu 116.11(19) . . ?
C2 N3 C1 101.8(3) . . ?
C6 N4 N5 106.5(3) . . ?
C6 N4 B 133.3(3) . . ?
N5 N4 B 120.1(3) . . ?
C5 N5 N4 104.1(3) . . ?
C5 N5 Cu 139.3(2) . . ?
N4 N5 Cu 116.6(2) . . ?
C6 N6 C5 102.1(3) . . ?
C10 N7 N8 107.5(3) . . ?
C10 N7 B 131.4(3) . . ?
N8 N7 B 121.0(3) . . ?
C9 N8 N7 103.7(3) . . ?
C9 N8 Cu 140.3(2) . . ?
N7 N8 Cu 115.8(2) . . ?
C10 N9 C9 101.9(3) . . ?
N7 B N4 108.7(3) . . ?
N7 B N1 107.6(3) . . ?
N4 B N1 107.4(3) . . ?
N7 B H 110(3) . . ?
N4 B H 112(3) . . ?
N1 B H 111(2) . . ?
N2 C1 N3 115.5(3) . . ?
N2 C1 C3 122.0(3) . . ?
N3 C1 C3 122.5(3) . . ?
N3 C2 N1 112.1(3) . . ?
N3 C2 C4 123.7(3) . . ?
N1 C2 C4 124.2(3) . . ?
F1 C3 F3 108.2(3) . . ?
F1 C3 F2 109.0(3) . . ?
F3 C3 F2 106.0(3) . . ?
F1 C3 C1 111.6(3) . . ?
F3 C3 C1 110.8(3) . . ?
F2 C3 C1 111.1(3) . . ?
F6 C4 F5 107.3(3) . . ?
F6 C4 F4 107.9(3) . . ?
F5 C4 F4 108.6(3) . . ?
F6 C4 C2 112.1(3) . . ?
F5 C4 C2 111.0(3) . . ?
F4 C4 C2 109.7(3) . . ?
N5 C5 N6 114.8(3) . . ?
N5 C5 C7 121.2(3) . . ?
N6 C5 C7 124.0(3) . . ?
N6 C6 N4 112.5(3) . . ?
N6 C6 C8 123.3(3) . . ?
N4 C6 C8 124.2(3) . . ?
F7 C7 F9 108.1(3) . . ?
F7 C7 F8 107.9(3) . . ?
F9 C7 F8 106.3(3) . . ?
F7 C7 C5 111.3(3) . . ?
F9 C7 C5 111.7(3) . . ?
F8 C7 C5 111.4(3) . . ?
F11 C8 F10 108.2(3) . . ?
F11 C8 F12 107.4(3) . . ?
F10 C8 F12 107.8(3) . . ?
F11 C8 C6 112.0(3) . . ?
F10 C8 C6 109.9(3) . . ?
F12 C8 C6 111.4(3) . . ?
N8 C9 N9 114.9(3) . . ?
N8 C9 C11 123.2(3) . . ?
N9 C9 C11 121.9(3) . . ?
N9 C10 N7 112.0(3) . . ?
N9 C10 C12 124.0(3) . . ?
N7 C10 C12 124.0(3) . . ?
F15 C11 F13 107.8(3) . . ?
F15 C11 F14 107.5(3) . . ?
F13 C11 F14 106.8(3) . . ?
F15 C11 C9 112.1(3) . . ?
F13 C11 C9 110.9(3) . . ?
F14 C11 C9 111.5(3) . . ?
F16 C12 F17 108.7(3) . . ?
F16 C12 F18 107.5(3) . . ?
F17 C12 F18 107.7(3) . . ?
F16 C12 C10 110.2(3) . . ?
F17 C12 C10 111.5(3) . . ?
F18 C12 C10 111.2(3) . . ?
O C13 Cu 178.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.571
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.130

#===END