# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
_journal_year                    ?
_journal_volume                  ?
_journal_page_first              ?
_publ_contact_author_email       agw@unimelb.edu.au
loop_
_publ_author_name
G.Buncic
Z.Xiao
S.Drew
J.M.White
P.Donnelly
A.Wedd

data_jmwpd135
_database_code_depnum_ccdc_archive 'CCDC 851302'
#TrackingRef '- jmwpd135.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H47 B2 Cu2 F8 N9 O'
_chemical_formula_weight         1006.60

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_cell_setting           monoclinic

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

_cell_length_a                   8.80060(10)
_cell_length_b                   28.0293(4)
_cell_length_c                   17.9337(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8580(10)
_cell_angle_gamma                90.00
_cell_volume                     4344.59(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    9201
_cell_measurement_theta_min      2.9608
_cell_measurement_theta_max      73.0720

_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.3698
_exptl_crystal_size_mid          0.1720
_exptl_crystal_size_min          0.0700
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    1.912
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54180
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18176
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.96
_diffrn_reflns_theta_max         73.22
_reflns_number_total             8496
_reflns_number_gt                6480
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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^)+(0.0698P)^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         8496
_refine_ls_number_parameters     618
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1159
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.124
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1' C 2.2540(3) 0.47727(10) 0.85182(16) 0.0332(6) Uani 1 1 d . . .
C1 C 1.7471(3) 0.48431(11) 0.85208(17) 0.0358(6) Uani 1 1 d . . .
C2' C 2.3556(4) 0.50399(11) 0.90771(18) 0.0421(7) Uani 1 1 d . . .
H2' H 2.4330 0.4888 0.9419 0.050 Uiso 1 1 calc R . .
C2 C 1.8388(4) 0.45089(12) 0.9010(2) 0.0482(8) Uani 1 1 d . . .
H2 H 1.9176 0.4614 0.9395 0.058 Uiso 1 1 calc R . .
C3' C 2.3377(4) 0.55245(12) 0.91030(19) 0.0450(7) Uani 1 1 d . . .
H3' H 2.3998 0.5699 0.9484 0.054 Uiso 1 1 calc R . .
C3 C 1.8097(4) 0.40324(12) 0.8907(2) 0.0520(8) Uani 1 1 d . . .
H3 H 1.8662 0.3815 0.9241 0.062 Uiso 1 1 calc R . .
C4' C 2.2261(4) 0.57648(11) 0.85599(19) 0.0413(7) Uani 1 1 d . . .
H4' H 2.2151 0.6094 0.8597 0.050 Uiso 1 1 calc R . .
C4 C 1.6957(4) 0.38635(12) 0.8305(2) 0.0475(8) Uani 1 1 d . . .
H4 H 1.6771 0.3537 0.8257 0.057 Uiso 1 1 calc R . .
C5 C 1.6117(4) 0.41680(11) 0.77892(19) 0.0420(7) Uani 1 1 d . . .
H5 H 1.5344 0.4052 0.7406 0.050 Uiso 1 1 calc R . .
C5' C 2.1345(3) 0.55240(11) 0.79852(18) 0.0377(6) Uani 1 1 d . . .
H5' H 2.0589 0.5685 0.7646 0.045 Uiso 1 1 calc R . .
C6 C 1.6446(3) 0.46664(10) 0.78503(17) 0.0343(6) Uani 1 1 d . . .
C6' C 2.1551(3) 0.50254(10) 0.79059(16) 0.0315(6) Uani 1 1 d . . .
C7 C 1.4716(3) 0.48846(11) 0.66957(17) 0.0382(6) Uani 1 1 d . . .
H7A H 1.3800 0.4802 0.6895 0.046 Uiso 1 1 calc R . .
H7B H 1.5003 0.4610 0.6423 0.046 Uiso 1 1 calc R . .
C7' C 1.9760(3) 0.49371(10) 0.67221(17) 0.0361(6) Uani 1 1 d . . .
H7'1 H 2.0095 0.5233 0.6524 0.043 Uiso 1 1 calc R . .
H7'2 H 1.8861 0.5006 0.6945 0.043 Uiso 1 1 calc R . .
C8 C 1.4353(4) 0.53007(11) 0.61543(17) 0.0403(7) Uani 1 1 d . . .
H8A H 1.5298 0.5394 0.5989 0.048 Uiso 1 1 calc R . .
H8B H 1.3629 0.5193 0.5710 0.048 Uiso 1 1 calc R . .
C8' C 1.9320(4) 0.45832(11) 0.60784(16) 0.0392(7) Uani 1 1 d . . .
H8'1 H 1.8616 0.4739 0.5670 0.047 Uiso 1 1 calc R . .
H8'2 H 2.0246 0.4501 0.5887 0.047 Uiso 1 1 calc R . .
C9 C 1.3682(3) 0.57342(10) 0.64701(16) 0.0331(6) Uani 1 1 d . . .
C9' C 1.8578(3) 0.41306(10) 0.62759(15) 0.0317(6) Uani 1 1 d . . .
C10 C 1.2295(3) 0.59390(11) 0.61098(16) 0.0353(6) Uani 1 1 d . . .
H10 H 1.1720 0.5795 0.5681 0.042 Uiso 1 1 calc R . .
C10' C 1.7171(3) 0.39761(11) 0.58598(15) 0.0347(6) Uani 1 1 d . . .
H10' H 1.6633 0.4167 0.5474 0.042 Uiso 1 1 calc R . .
C11' C 1.6563(3) 0.35387(11) 0.60161(17) 0.0374(6) Uani 1 1 d . . .
H11' H 1.5630 0.3431 0.5734 0.045 Uiso 1 1 calc R . .
C11 C 1.1769(3) 0.63541(11) 0.63850(17) 0.0385(6) Uani 1 1 d . . .
H11 H 1.0845 0.6492 0.6144 0.046 Uiso 1 1 calc R . .
C12 C 1.2638(3) 0.65637(11) 0.70276(17) 0.0370(6) Uani 1 1 d . . .
H12 H 1.2326 0.6849 0.7218 0.044 Uiso 1 1 calc R . .
C12' C 1.7378(3) 0.32647(10) 0.66018(17) 0.0353(6) Uani 1 1 d . . .
H12' H 1.7008 0.2968 0.6715 0.042 Uiso 1 1 calc R . .
C13 C 1.3975(3) 0.63389(10) 0.73758(16) 0.0334(6) Uani 1 1 d . . .
H13 H 1.4544 0.6474 0.7814 0.040 Uiso 1 1 calc R . .
C13' C 1.8740(3) 0.34398(10) 0.70124(16) 0.0309(6) Uani 1 1 d . . .
H13' H 1.9267 0.3259 0.7414 0.037 Uiso 1 1 calc R . .
C14 C 1.8526(3) 0.55433(11) 0.92079(16) 0.0369(6) Uani 1 1 d . . .
H14A H 1.9558 0.5478 0.9117 0.044 Uiso 1 1 calc R . .
H14B H 1.8447 0.5412 0.9700 0.044 Uiso 1 1 calc R . .
C14' C 2.3362(3) 0.40017(10) 0.90439(15) 0.0341(6) Uani 1 1 d . . .
H14C H 2.3337 0.4100 0.9560 0.041 Uiso 1 1 calc R . .
H14D H 2.4412 0.4038 0.8959 0.041 Uiso 1 1 calc R . .
C15' C 2.2868(3) 0.34810(10) 0.89350(16) 0.0364(6) Uani 1 1 d . . .
H15A H 2.3427 0.3296 0.9356 0.044 Uiso 1 1 calc R . .
H15B H 2.1774 0.3458 0.8950 0.044 Uiso 1 1 calc R . .
C15 C 1.8270(4) 0.60781(11) 0.92125(16) 0.0391(7) Uani 1 1 d . . .
H15C H 1.7217 0.6136 0.9280 0.047 Uiso 1 1 calc R . .
H15D H 1.8955 0.6210 0.9651 0.047 Uiso 1 1 calc R . .
C16' C 2.3145(3) 0.32655(10) 0.82072(17) 0.0345(6) Uani 1 1 d . . .
C16 C 1.8522(3) 0.63476(11) 0.85203(16) 0.0345(6) Uani 1 1 d . . .
C17' C 2.4040(3) 0.28576(11) 0.8202(2) 0.0451(8) Uani 1 1 d . . .
H17' H 2.4486 0.2712 0.8656 0.054 Uiso 1 1 calc R . .
C17 C 1.9504(3) 0.67402(11) 0.85771(18) 0.0407(7) Uani 1 1 d . . .
H17 H 2.0078 0.6828 0.9047 0.049 Uiso 1 1 calc R . .
C18' C 2.4266(4) 0.26699(12) 0.7524(2) 0.0512(9) Uani 1 1 d . . .
H18' H 2.4863 0.2397 0.7517 0.061 Uiso 1 1 calc R . .
C18 C 1.9626(4) 0.69975(11) 0.7940(2) 0.0440(7) Uani 1 1 d . . .
H18 H 2.0275 0.7261 0.7975 0.053 Uiso 1 1 calc R . .
C19' C 2.3602(4) 0.28893(12) 0.6853(2) 0.0470(8) Uani 1 1 d . . .
H19' H 2.3745 0.2768 0.6389 0.056 Uiso 1 1 calc R . .
C19 C 1.8772(3) 0.68602(12) 0.72449(19) 0.0422(7) Uani 1 1 d . . .
H19 H 1.8826 0.7032 0.6807 0.051 Uiso 1 1 calc R . .
C20 C 1.7844(3) 0.64643(11) 0.72187(17) 0.0365(6) Uani 1 1 d . . .
H20 H 1.7283 0.6368 0.6751 0.044 Uiso 1 1 calc R . .
C20' C 2.2721(3) 0.32917(11) 0.68873(18) 0.0392(7) Uani 1 1 d . . .
H20' H 2.2264 0.3439 0.6436 0.047 Uiso 1 1 calc R . .
C21 C 1.1063(4) 0.73937(11) 1.09434(19) 0.0461(7) Uani 1 1 d . . .
H21 H 1.2131 0.7399 1.0980 0.055 Uiso 1 1 calc R . .
C22 C 0.8535(4) 0.75869(13) 1.0213(2) 0.0489(8) Uani 1 1 d . . .
H22A H 0.8212 0.7464 1.0658 0.073 Uiso 1 1 calc R . .
H22B H 0.8140 0.7387 0.9786 0.073 Uiso 1 1 calc R . .
H22C H 0.8145 0.7905 1.0115 0.073 Uiso 1 1 calc R . .
C23 C 1.0920(5) 0.78332(12) 0.9769(2) 0.0515(8) Uani 1 1 d . . .
H23A H 1.2022 0.7792 0.9892 0.077 Uiso 1 1 calc R . .
H23B H 1.0676 0.8167 0.9764 0.077 Uiso 1 1 calc R . .
H23C H 1.0531 0.7698 0.9278 0.077 Uiso 1 1 calc R . .
N1 N 1.7388(3) 0.53144(9) 0.86207(13) 0.0345(5) Uani 1 1 d . . .
N1' N 2.2319(3) 0.43003(8) 0.85105(12) 0.0305(5) Uani 1 1 d . . .
N2' N 2.1004(3) 0.47487(8) 0.73082(13) 0.0296(5) Uani 1 1 d . . .
N2 N 1.5976(3) 0.49995(8) 0.73241(13) 0.0325(5) Uani 1 1 d . . .
N3 N 1.4501(3) 0.59312(8) 0.71115(12) 0.0303(5) Uani 1 1 d . . .
N3' N 1.9350(2) 0.38651(8) 0.68583(12) 0.0292(5) Uani 1 1 d . . .
N4' N 2.2495(3) 0.34816(8) 0.75494(13) 0.0327(5) Uani 1 1 d . . .
N4 N 1.7709(3) 0.62100(8) 0.78384(13) 0.0310(5) Uani 1 1 d . . .
N7 N 1.0213(3) 0.75941(9) 1.03342(14) 0.0401(6) Uani 1 1 d . . .
F1 F 1.3244(4) 0.67782(11) 0.97705(16) 0.1074(11) Uani 1 1 d . . .
F2 F 1.5288(3) 0.67109(12) 0.92172(17) 0.1165(14) Uani 1 1 d . . .
F3 F 1.3231(2) 0.71220(7) 0.86544(11) 0.0559(5) Uani 1 1 d . . .
F4 F 1.4758(2) 0.74065(7) 0.97236(13) 0.0608(6) Uani 1 1 d . . .
F5 F 0.6483(3) 0.87278(12) 1.03526(16) 0.1086(12) Uani 1 1 d D A .
F6 F 0.8682(6) 0.87856(19) 0.9921(4) 0.075(2) Uani 0.551(14) 1 d PDU A 1
F7 F 0.6843(7) 0.9314(4) 0.9605(6) 0.154(4) Uani 0.559(11) 1 d PDU A 1
F8 F 0.8208(7) 0.9239(2) 1.0805(3) 0.096(3) Uani 0.553(9) 1 d PDU A 1
F6' F 0.9003(7) 0.8870(3) 1.0223(7) 0.166(6) Uani 0.449(14) 1 d PDU A 2
F7' F 0.7006(9) 0.8999(3) 0.9352(3) 0.080(3) Uani 0.441(11) 1 d PDU A 2
F8' F 0.7618(10) 0.95078(18) 1.0253(5) 0.106(3) Uani 0.447(9) 1 d PDU A 2
Cu1' Cu 2.12618(4) 0.407603(14) 0.75323(2) 0.02826(11) Uani 1 1 d . . .
Cu1 Cu 1.63716(4) 0.563798(14) 0.77102(2) 0.03059(12) Uani 1 1 d . . .
B1 B 1.4144(4) 0.70063(12) 0.9342(2) 0.0393(7) Uani 1 1 d . . .
B2 B 0.7527(3) 0.90266(10) 1.01374(16) 0.0439(8) Uani 1 1 d D . .
O1 O 1.0565(3) 0.72018(10) 1.14624(14) 0.0616(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1' 0.0333(13) 0.0336(15) 0.0331(13) -0.0022(11) 0.0067(11) -0.0024(12)
C1 0.0360(14) 0.0343(15) 0.0383(14) 0.0032(12) 0.0099(12) 0.0004(12)
C2' 0.0428(16) 0.0423(17) 0.0379(15) -0.0019(13) -0.0006(13) -0.0019(14)
C2 0.0477(18) 0.0468(19) 0.0483(18) 0.0052(15) 0.0047(15) 0.0045(15)
C3' 0.0491(18) 0.0397(17) 0.0441(17) -0.0089(14) 0.0034(14) -0.0093(14)
C3 0.059(2) 0.0405(18) 0.057(2) 0.0106(16) 0.0127(17) 0.0111(16)
C4' 0.0461(17) 0.0290(15) 0.0517(18) -0.0047(13) 0.0164(14) -0.0024(13)
C4 0.057(2) 0.0317(16) 0.059(2) 0.0016(15) 0.0247(17) 0.0003(15)
C5 0.0427(16) 0.0362(16) 0.0498(17) -0.0040(13) 0.0161(14) -0.0028(13)
C5' 0.0382(15) 0.0313(15) 0.0447(16) 0.0015(12) 0.0108(13) 0.0006(12)
C6 0.0312(13) 0.0339(15) 0.0406(15) -0.0013(12) 0.0144(12) 0.0009(12)
C6' 0.0277(13) 0.0307(14) 0.0377(14) 0.0027(11) 0.0105(11) -0.0013(11)
C7 0.0346(14) 0.0354(15) 0.0431(15) -0.0115(13) 0.0038(12) 0.0005(12)
C7' 0.0350(14) 0.0307(14) 0.0406(15) 0.0093(12) 0.0021(12) -0.0019(12)
C8 0.0383(15) 0.0438(17) 0.0364(14) -0.0099(13) 0.0009(12) 0.0005(13)
C8' 0.0416(16) 0.0410(17) 0.0322(14) 0.0086(12) -0.0004(12) -0.0012(13)
C9 0.0334(14) 0.0331(14) 0.0321(13) -0.0013(11) 0.0044(11) -0.0039(12)
C9' 0.0337(14) 0.0336(15) 0.0270(12) -0.0001(11) 0.0038(10) 0.0011(12)
C10 0.0351(14) 0.0389(16) 0.0295(13) 0.0013(12) -0.0003(11) -0.0047(12)
C10' 0.0321(14) 0.0405(16) 0.0299(13) 0.0008(11) 0.0015(11) 0.0052(12)
C11' 0.0304(13) 0.0414(16) 0.0390(15) -0.0081(13) 0.0029(12) 0.0007(12)
C11 0.0354(14) 0.0406(16) 0.0375(15) 0.0068(13) 0.0017(12) 0.0047(13)
C12 0.0384(15) 0.0310(15) 0.0408(15) 0.0006(12) 0.0052(12) 0.0022(12)
C12' 0.0341(14) 0.0289(14) 0.0425(15) -0.0047(12) 0.0064(12) -0.0019(12)
C13 0.0332(14) 0.0295(14) 0.0358(14) -0.0037(11) 0.0023(11) -0.0027(11)
C13' 0.0307(13) 0.0274(14) 0.0345(13) 0.0016(11) 0.0059(11) 0.0022(11)
C14 0.0356(14) 0.0429(16) 0.0308(13) 0.0025(12) 0.0026(11) -0.0009(13)
C14' 0.0342(14) 0.0370(15) 0.0294(13) 0.0008(11) 0.0015(11) -0.0015(12)
C15' 0.0356(14) 0.0353(15) 0.0364(14) 0.0082(12) 0.0016(12) 0.0014(12)
C15 0.0395(15) 0.0434(17) 0.0320(14) -0.0071(12) 0.0004(12) 0.0008(13)
C16' 0.0253(12) 0.0299(14) 0.0453(15) 0.0009(12) -0.0012(11) -0.0032(11)
C16 0.0278(13) 0.0354(15) 0.0387(14) -0.0068(12) 0.0023(11) 0.0034(11)
C17' 0.0315(15) 0.0319(15) 0.068(2) 0.0004(15) -0.0002(14) 0.0001(12)
C17 0.0328(14) 0.0379(16) 0.0479(17) -0.0072(13) -0.0011(12) -0.0004(13)
C18' 0.0340(15) 0.0336(16) 0.085(3) -0.0109(17) 0.0081(16) 0.0018(13)
C18 0.0346(15) 0.0340(16) 0.064(2) -0.0025(15) 0.0106(14) -0.0037(13)
C19' 0.0361(16) 0.0441(18) 0.062(2) -0.0228(16) 0.0111(15) -0.0084(14)
C19 0.0373(15) 0.0409(17) 0.0501(17) 0.0064(14) 0.0123(13) 0.0018(13)
C20 0.0328(14) 0.0401(16) 0.0361(14) -0.0006(12) 0.0052(11) 0.0018(12)
C20' 0.0316(14) 0.0401(16) 0.0445(16) -0.0092(13) 0.0033(12) -0.0045(12)
C21 0.0497(18) 0.0346(16) 0.0525(19) 0.0018(14) 0.0059(15) 0.0006(14)
C22 0.0508(19) 0.0452(19) 0.0487(18) 0.0075(15) 0.0038(15) -0.0052(15)
C23 0.069(2) 0.0405(18) 0.0487(18) 0.0035(15) 0.0210(17) -0.0075(17)
N1 0.0317(11) 0.0396(14) 0.0311(11) 0.0025(10) 0.0029(9) 0.0003(10)
N1' 0.0310(11) 0.0315(12) 0.0272(10) -0.0004(9) 0.0010(9) -0.0007(9)
N2' 0.0287(11) 0.0263(11) 0.0334(11) 0.0032(9) 0.0052(9) -0.0017(9)
N2 0.0317(12) 0.0306(12) 0.0352(12) -0.0048(10) 0.0065(9) 0.0005(9)
N3 0.0276(11) 0.0313(12) 0.0304(11) -0.0011(9) 0.0013(9) -0.0002(9)
N3' 0.0281(11) 0.0296(12) 0.0286(11) -0.0009(9) 0.0018(9) 0.0018(9)
N4' 0.0267(11) 0.0310(12) 0.0391(12) -0.0029(10) 0.0027(9) -0.0018(9)
N4 0.0283(11) 0.0301(12) 0.0339(11) -0.0027(9) 0.0037(9) 0.0000(9)
N7 0.0497(15) 0.0327(13) 0.0387(13) 0.0033(10) 0.0104(11) -0.0049(11)
F1 0.153(3) 0.098(2) 0.0720(17) 0.0070(16) 0.0216(19) -0.063(2)
F2 0.0947(19) 0.141(3) 0.0912(19) -0.0623(19) -0.0416(16) 0.081(2)
F3 0.0619(12) 0.0441(11) 0.0511(11) -0.0037(9) -0.0159(9) 0.0093(9)
F4 0.0598(12) 0.0488(12) 0.0659(13) -0.0173(10) -0.0085(10) -0.0084(10)
F5 0.094(2) 0.146(3) 0.0769(18) 0.0217(19) -0.0057(16) -0.063(2)
F6 0.050(3) 0.061(3) 0.107(5) -0.032(3) 0.001(3) 0.012(3)
F7 0.100(5) 0.154(8) 0.195(9) 0.135(7) -0.005(5) 0.043(5)
F8 0.100(4) 0.104(5) 0.085(4) -0.050(4) 0.016(3) -0.046(4)
F6' 0.049(4) 0.098(7) 0.302(14) 0.056(8) -0.090(6) -0.009(4)
F7' 0.092(5) 0.095(6) 0.049(3) -0.004(3) 0.002(3) -0.018(4)
F8' 0.148(7) 0.044(4) 0.125(7) -0.035(4) 0.021(6) -0.015(4)
Cu1' 0.0272(2) 0.0267(2) 0.0290(2) 0.00192(15) 0.00050(15) -0.00003(15)
Cu1 0.0275(2) 0.0306(2) 0.0318(2) -0.00247(16) 0.00110(15) -0.00104(16)
B1 0.0419(18) 0.0299(16) 0.0409(17) -0.0017(14) -0.0050(14) 0.0029(14)
B2 0.045(2) 0.0383(19) 0.0460(19) -0.0018(15) 0.0018(16) -0.0030(16)
O1 0.0781(18) 0.0562(15) 0.0493(14) 0.0192(12) 0.0094(13) 0.0068(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
C1' N1' 1.338(4) . ?
C1' C2' 1.424(4) . ?
C1' C6' 1.451(4) . ?
C1 N1 1.337(4) . ?
C1 C2 1.425(4) . ?
C1 C6 1.448(4) . ?
C2' C3' 1.369(4) . ?
C2 C3 1.366(5) . ?
C3' C4' 1.417(5) . ?
C3 C4 1.410(5) . ?
C4' C5' 1.362(4) . ?
C4 C5 1.369(5) . ?
C5 C6 1.427(4) . ?
C5' C6' 1.420(4) . ?
C6 N2 1.336(4) . ?
C6' N2' 1.337(4) . ?
C7 N2 1.460(4) . ?
C7 C8 1.513(4) . ?
C7' N2' 1.466(3) . ?
C7' C8' 1.516(4) . ?
C8 C9 1.507(4) . ?
C8' C9' 1.500(4) . ?
C9 N3 1.355(3) . ?
C9 C10 1.393(4) . ?
C9' N3' 1.356(3) . ?
C9' C10' 1.389(4) . ?
C10 C11 1.378(4) . ?
C10' C11' 1.387(4) . ?
C11' C12' 1.387(4) . ?
C11 C12 1.388(4) . ?
C12 C13 1.376(4) . ?
C12' C13' 1.374(4) . ?
C13 N3 1.352(4) . ?
C13' N3' 1.357(4) . ?
C14 N1 1.458(4) . ?
C14 C15 1.516(4) . ?
C14' N1' 1.458(3) . ?
C14' C15' 1.525(4) . ?
C15' C16' 1.499(4) . ?
C15 C16 1.505(4) . ?
C16' N4' 1.353(4) . ?
C16' C17' 1.389(4) . ?
C16 N4 1.351(4) . ?
C16 C17 1.391(4) . ?
C17' C18' 1.373(5) . ?
C17 C18 1.372(5) . ?
C18' C19' 1.378(5) . ?
C18 C19 1.383(5) . ?
C19' C20' 1.376(4) . ?
C19 C20 1.374(4) . ?
C20 N4 1.344(4) . ?
C20' N4' 1.350(4) . ?
C21 O1 1.225(4) . ?
C21 N7 1.327(4) . ?
C22 N7 1.451(4) . ?
C23 N7 1.449(4) . ?
N1 Cu1 1.934(2) . ?
N1' Cu1' 1.930(2) . ?
N2' Cu1' 1.932(2) . ?
N2 Cu1 1.927(2) . ?
N3 Cu1 1.968(2) . ?
N3' Cu1' 1.969(2) . ?
N4' Cu1' 1.985(2) . ?
N4 Cu1 1.977(2) . ?
F1 B1 1.362(5) . ?
F2 B1 1.354(4) . ?
F3 B1 1.378(4) . ?
F4 B1 1.371(4) . ?
F5 B2 1.352(3) . ?
F6 B2 1.337(4) . ?
F7 B2 1.306(4) . ?
F8 B2 1.369(4) . ?
F6' B2 1.352(5) . ?
F7' B2 1.399(5) . ?
F8' B2 1.365(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1' C1' C2' 126.8(3) . . ?
N1' C1' C6' 114.2(2) . . ?
C2' C1' C6' 118.9(3) . . ?
N1 C1 C2 127.3(3) . . ?
N1 C1 C6 114.1(3) . . ?
C2 C1 C6 118.6(3) . . ?
C3' C2' C1' 119.0(3) . . ?
C3 C2 C1 119.3(3) . . ?
C2' C3' C4' 121.2(3) . . ?
C2 C3 C4 121.3(3) . . ?
C5' C4' C3' 121.3(3) . . ?
C5 C4 C3 121.6(3) . . ?
C4 C5 C6 118.9(3) . . ?
C4' C5' C6' 119.7(3) . . ?
N2 C6 C5 126.8(3) . . ?
N2 C6 C1 114.1(3) . . ?
C5 C6 C1 119.0(3) . . ?
N2' C6' C5' 128.2(3) . . ?
N2' C6' C1' 113.4(2) . . ?
C5' C6' C1' 118.3(3) . . ?
N2 C7 C8 111.3(2) . . ?
N2' C7' C8' 111.1(2) . . ?
C9 C8 C7 115.5(2) . . ?
C9' C8' C7' 115.7(2) . . ?
N3 C9 C10 120.4(3) . . ?
N3 C9 C8 117.7(3) . . ?
C10 C9 C8 121.9(3) . . ?
N3' C9' C10' 120.6(3) . . ?
N3' C9' C8' 117.9(2) . . ?
C10' C9' C8' 121.4(3) . . ?
C11 C10 C9 120.4(3) . . ?
C11' C10' C9' 120.4(3) . . ?
C10' C11' C12' 118.6(3) . . ?
C10 C11 C12 119.0(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13' C12' C11' 118.8(3) . . ?
N3 C13 C12 123.2(3) . . ?
N3' C13' C12' 122.9(3) . . ?
N1 C14 C15 110.9(2) . . ?
N1' C14' C15' 109.7(2) . . ?
C16' C15' C14' 114.1(2) . . ?
C16 C15 C14 116.5(2) . . ?
N4' C16' C17' 120.6(3) . . ?
N4' C16' C15' 117.8(2) . . ?
C17' C16' C15' 121.6(3) . . ?
N4 C16 C17 120.5(3) . . ?
N4 C16 C15 117.9(3) . . ?
C17 C16 C15 121.5(3) . . ?
C18' C17' C16' 119.9(3) . . ?
C18 C17 C16 120.0(3) . . ?
C17' C18' C19' 119.5(3) . . ?
C17 C18 C19 119.3(3) . . ?
C20' C19' C18' 118.5(3) . . ?
C20 C19 C18 118.3(3) . . ?
N4 C20 C19 123.0(3) . . ?
N4' C20' C19' 122.7(3) . . ?
O1 C21 N7 125.7(3) . . ?
C1 N1 C14 119.0(2) . . ?
C1 N1 Cu1 112.25(19) . . ?
C14 N1 Cu1 123.30(19) . . ?
C1' N1' C14' 119.2(2) . . ?
C1' N1' Cu1' 112.09(18) . . ?
C14' N1' Cu1' 123.05(18) . . ?
C6' N2' C7' 118.3(2) . . ?
C6' N2' Cu1' 112.88(18) . . ?
C7' N2' Cu1' 122.88(18) . . ?
C6 N2 C7 118.7(2) . . ?
C6 N2 Cu1 112.59(19) . . ?
C7 N2 Cu1 122.81(19) . . ?
C13 N3 C9 118.7(2) . . ?
C13 N3 Cu1 117.93(18) . . ?
C9 N3 Cu1 123.33(19) . . ?
C9' N3' C13' 118.6(2) . . ?
C9' N3' Cu1' 123.67(19) . . ?
C13' N3' Cu1' 117.64(18) . . ?
C20' N4' C16' 118.8(3) . . ?
C20' N4' Cu1' 119.2(2) . . ?
C16' N4' Cu1' 122.0(2) . . ?
C20 N4 C16 118.9(3) . . ?
C20 N4 Cu1 118.51(19) . . ?
C16 N4 Cu1 122.6(2) . . ?
C21 N7 C23 121.4(3) . . ?
C21 N7 C22 121.2(3) . . ?
C23 N7 C22 117.4(3) . . ?
N1' Cu1' N2' 83.61(10) . . ?
N1' Cu1' N3' 149.99(9) . . ?
N2' Cu1' N3' 96.44(9) . . ?
N1' Cu1' N4' 95.21(10) . . ?
N2' Cu1' N4' 149.82(10) . . ?
N3' Cu1' N4' 99.15(9) . . ?
N2 Cu1 N1 83.77(10) . . ?
N2 Cu1 N3 96.64(10) . . ?
N1 Cu1 N3 149.66(10) . . ?
N2 Cu1 N4 149.16(10) . . ?
N1 Cu1 N4 96.41(10) . . ?
N3 Cu1 N4 98.24(9) . . ?
F2 B1 F1 109.6(3) . . ?
F2 B1 F4 110.3(3) . . ?
F1 B1 F4 108.6(3) . . ?
F2 B1 F3 108.8(3) . . ?
F1 B1 F3 108.2(3) . . ?
F4 B1 F3 111.3(3) . . ?
F7 B2 F6 111.7(4) . . ?
F7 B2 F6' 125.7(7) . . ?
F6 B2 F6' 26.2(4) . . ?
F7 B2 F5 110.2(3) . . ?
F6 B2 F5 111.4(3) . . ?
F6' B2 F5 117.2(6) . . ?
F7 B2 F8' 60.5(6) . . ?
F6 B2 F8' 121.2(5) . . ?
F6' B2 F8' 106.0(4) . . ?
F5 B2 F8' 126.3(5) . . ?
F7 B2 F8 115.9(8) . . ?
F6 B2 F8 104.0(4) . . ?
F6' B2 F8 77.9(5) . . ?
F5 B2 F8 103.2(3) . . ?
F8' B2 F8 55.5(4) . . ?
F7 B2 F7' 43.8(5) . . ?
F6 B2 F7' 78.7(4) . . ?
F6' B2 F7' 102.8(4) . . ?
F5 B2 F7' 98.2(4) . . ?
F8' B2 F7' 101.9(4) . . ?
F8 B2 F7' 155.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        73.22
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.644
_refine_diff_density_min         -0.564
_refine_diff_density_rms         0.063

# Attachment '- jmwpd146.cif'

data_jmwpd146
_database_code_depnum_ccdc_archive 'CCDC 851303'
#TrackingRef '- jmwpd146.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H22 B Cu F4 N4'
_chemical_formula_weight         468.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_space_group_name_H-M   'P b c a'
_symmetry_cell_setting           orthorhombic

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

_cell_length_a                   15.8810(3)
_cell_length_b                   14.7548(3)
_cell_length_c                   17.2786(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4048.74(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    18327
_cell_measurement_theta_min      3.7773
_cell_measurement_theta_max      73.1771

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.4501
_exptl_crystal_size_mid          0.4000
_exptl_crystal_size_min          0.3343
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1920
_exptl_absorpt_coefficient_mu    1.977
_exptl_absorpt_correction_T_min  0.517
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27842
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.83
_diffrn_reflns_theta_max         67.48
_reflns_number_total             3638
_reflns_number_gt                3315
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_solution    ?
_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.
There is disorder apparent in the N2-C7-C8-C9 moiety, which appears to
arise from torsional motion about the Cu1-N3 and Cu1-N1 bonds. The atoms
N2 C7 C8 were refined with split occupancies. the tetrafluorobotae anion was
refined as a 2-fold disorder model.
;

_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^)+(0.0679P)^2^+5.0599P] 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     SHELXL
_refine_ls_extinction_coef       0.00029(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3638
_refine_ls_number_parameters     338
_refine_ls_number_restraints     75
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1243
_refine_ls_wR_factor_gt          0.1218
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.266
_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
C1 C 1.1085(2) 0.2718(2) 0.44612(19) 0.0343(7) Uani 1 1 d . A .
C6 C 1.0343(2) 0.2586(2) 0.4041(2) 0.0397(8) Uani 1 1 d . . .
C5 C 1.0361(3) 0.2647(2) 0.3240(2) 0.0479(9) Uani 1 1 d . A .
H5 H 0.9869 0.2550 0.2959 0.057 Uiso 1 1 calc R . .
C4 C 1.1100(3) 0.2851(2) 0.2852(2) 0.0493(10) Uani 1 1 d . . .
H4 H 1.1104 0.2887 0.2315 0.059 Uiso 1 1 calc R A .
C3 C 1.1833(3) 0.3000(3) 0.3266(2) 0.0508(10) Uani 1 1 d . A .
H3 H 1.2329 0.3147 0.3010 0.061 Uiso 1 1 calc R . .
C2 C 1.1821(2) 0.2928(2) 0.4067(2) 0.0421(8) Uani 1 1 d . . .
H2 H 1.2315 0.3023 0.4345 0.051 Uiso 1 1 calc R A .
C14 C 1.1249(2) 0.3524(2) 0.5692(2) 0.0378(7) Uani 1 1 d . A .
H14A H 1.1752 0.3787 0.5466 0.045 Uiso 1 1 calc R . .
H14B H 1.1361 0.3410 0.6235 0.045 Uiso 1 1 calc R . .
C15 C 1.0526(2) 0.4198(2) 0.56228(19) 0.0384(8) Uani 1 1 d . . .
H15A H 1.0755 0.4805 0.5674 0.046 Uiso 1 1 calc R . .
H15B H 1.0290 0.4148 0.5107 0.046 Uiso 1 1 calc R . .
C16 C 0.9824(2) 0.4090(2) 0.62000(19) 0.0349(7) Uani 1 1 d . A .
C17 C 0.9528(3) 0.4823(2) 0.6628(2) 0.0498(9) Uani 1 1 d . . .
H17 H 0.9773 0.5391 0.6566 0.060 Uiso 1 1 calc R . .
C18 C 0.8874(3) 0.4712(3) 0.7140(2) 0.0513(10) Uani 1 1 d . . .
H18 H 0.8674 0.5199 0.7428 0.062 Uiso 1 1 calc R . .
C19 C 0.8521(2) 0.3867(3) 0.7219(2) 0.0418(8) Uani 1 1 d . . .
H19 H 0.8072 0.3772 0.7555 0.050 Uiso 1 1 calc R . .
C20 C 0.8846(2) 0.3165(2) 0.6789(2) 0.0387(7) Uani 1 1 d . A .
H20 H 0.8611 0.2592 0.6850 0.046 Uiso 1 1 calc R . .
N2 N 0.9502(4) 0.2513(5) 0.4503(4) 0.0265(14) Uani 0.586(10) 1 d PU A 1
H2A H 0.9232 0.3057 0.4497 0.032 Uiso 0.586(10) 1 calc PR A 1
C7 C 0.8933(3) 0.1800(4) 0.4208(3) 0.0345(17) Uani 0.586(10) 1 d PU A 1
H7A H 0.8895 0.1848 0.3649 0.041 Uiso 0.586(10) 1 calc PR A 1
H7B H 0.8373 0.1892 0.4419 0.041 Uiso 0.586(10) 1 calc PR A 1
C8 C 0.9240(5) 0.0861(5) 0.4422(4) 0.0344(16) Uani 0.586(10) 1 d P A 1
H8A H 0.9850 0.0848 0.4406 0.041 Uiso 0.586(10) 1 calc PR A 1
H8B H 0.9032 0.0425 0.4048 0.041 Uiso 0.586(10) 1 calc PR A 1
N2' N 0.9687(7) 0.2209(7) 0.4366(6) 0.030(2) Uani 0.414(10) 1 d PU A 2
H2' H 0.9228 0.2556 0.4257 0.037 Uiso 0.414(10) 1 calc PR A 2
C7' C 0.9490(6) 0.1262(7) 0.4154(5) 0.034(2) Uani 0.414(10) 1 d PU A 2
H7C H 0.9950 0.0871 0.4309 0.041 Uiso 0.414(10) 1 calc PR A 2
H7D H 0.9427 0.1216 0.3597 0.041 Uiso 0.414(10) 1 calc PR A 2
C8' C 0.8680(7) 0.0951(6) 0.4546(5) 0.041(3) Uani 0.414(10) 1 d P A 2
H8C H 0.8300 0.1459 0.4618 0.049 Uiso 0.414(10) 1 calc PR A 2
H8D H 0.8399 0.0496 0.4234 0.049 Uiso 0.414(10) 1 calc PR A 2
C9 C 0.8921(3) 0.0576(2) 0.5283(2) 0.0518(10) Uani 1 1 d . . .
C10 C 0.8408(3) -0.0154(3) 0.5452(3) 0.0643(13) Uani 1 1 d . A .
H10 H 0.8118 -0.0448 0.5058 0.077 Uiso 1 1 calc R . .
C11 C 0.8326(3) -0.0443(3) 0.6198(4) 0.0705(15) Uani 1 1 d . . .
H11 H 0.7986 -0.0936 0.6317 0.085 Uiso 1 1 calc R A .
C12 C 0.8750(4) 0.0002(3) 0.6764(3) 0.0727(16) Uani 1 1 d . A .
H12 H 0.8700 -0.0179 0.7277 0.087 Uiso 1 1 calc R . .
C13 C 0.9254(3) 0.0723(2) 0.6567(2) 0.0475(9) Uani 1 1 d . . .
H13 H 0.9551 0.1016 0.6958 0.057 Uiso 1 1 calc R A .
N1 N 1.10644(16) 0.26488(18) 0.52993(15) 0.0321(6) Uani 1 1 d . . .
H1 H 1.1451 0.2230 0.5453 0.038 Uiso 1 1 calc R A .
N4 N 0.94845(17) 0.32620(18) 0.62855(16) 0.0343(6) Uani 1 1 d . . .
N3 N 0.93383(17) 0.10214(17) 0.58439(16) 0.0329(6) Uani 1 1 d . A .
F1 F 0.8484(4) 0.3602(5) 0.3250(4) 0.107(3) Uani 0.647(15) 1 d PDU B 3
F2 F 0.8078(6) 0.3810(5) 0.4441(3) 0.122(4) Uani 0.647(15) 1 d PDU B 3
F3 F 0.7191(6) 0.3332(6) 0.3600(6) 0.211(6) Uani 0.647(15) 1 d PDU B 3
F4 F 0.7624(5) 0.4707(5) 0.3509(4) 0.138(4) Uani 0.647(15) 1 d PDU B 3
F3' F 0.7049(4) 0.3558(6) 0.3722(4) 0.052(3) Uani 0.353(15) 1 d PDU B 4
F2' F 0.8261(4) 0.3897(5) 0.4422(4) 0.037(2) Uani 0.353(15) 1 d PDU B 4
F4' F 0.7824(6) 0.4802(4) 0.3466(6) 0.069(3) Uani 0.353(15) 1 d PDU B 4
F1' F 0.8358(5) 0.3397(6) 0.3158(4) 0.091(5) Uani 0.353(15) 1 d PDU B 4
Cu1 Cu 0.98681(3) 0.22068(3) 0.56262(3) 0.0354(2) Uani 1 1 d . A .
B1 B 0.78653(18) 0.3877(2) 0.36964(16) 0.0575(14) Uani 1 1 d D . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0393(18) 0.0254(15) 0.0381(17) 0.0008(12) -0.0028(13) 0.0002(13)
C6 0.049(2) 0.0321(16) 0.0378(18) 0.0067(14) -0.0097(16) -0.0122(15)
C5 0.071(3) 0.0360(18) 0.0369(18) 0.0044(15) -0.0124(18) -0.0093(17)
C4 0.079(3) 0.0351(18) 0.0339(18) 0.0011(14) 0.0017(18) 0.0142(18)
C3 0.057(2) 0.045(2) 0.051(2) 0.0111(17) 0.0183(19) 0.0205(18)
C2 0.0381(18) 0.0408(18) 0.047(2) 0.0024(15) 0.0005(16) 0.0074(15)
C14 0.0343(17) 0.0397(18) 0.0394(17) -0.0011(14) -0.0051(13) -0.0108(14)
C15 0.049(2) 0.0282(15) 0.0379(18) 0.0016(13) -0.0054(14) -0.0086(15)
C16 0.0436(18) 0.0294(16) 0.0315(16) 0.0012(13) -0.0077(13) 0.0001(13)
C17 0.081(3) 0.0286(17) 0.0403(19) -0.0006(14) 0.0002(19) 0.0004(18)
C18 0.078(3) 0.0396(19) 0.0364(18) -0.0028(15) 0.0033(18) 0.0157(19)
C19 0.0400(18) 0.051(2) 0.0345(17) 0.0022(15) -0.0044(14) 0.0111(15)
C20 0.0331(17) 0.0409(18) 0.0421(18) -0.0006(15) -0.0031(14) -0.0012(14)
N2 0.020(3) 0.026(4) 0.034(3) 0.000(3) -0.001(2) 0.004(3)
C7 0.030(3) 0.044(3) 0.030(3) -0.001(2) -0.003(2) -0.006(3)
C8 0.031(4) 0.037(4) 0.036(3) -0.015(3) 0.001(3) -0.007(3)
N2' 0.024(5) 0.027(6) 0.041(5) 0.001(4) -0.005(3) 0.008(4)
C7' 0.035(5) 0.035(5) 0.033(4) -0.007(4) -0.004(4) -0.014(4)
C8' 0.036(6) 0.044(5) 0.042(5) -0.003(4) -0.009(4) -0.011(4)
C9 0.072(3) 0.0272(17) 0.056(2) -0.0016(16) -0.025(2) -0.0062(17)
C10 0.051(2) 0.0324(19) 0.110(4) -0.008(2) -0.027(2) -0.0064(17)
C11 0.055(3) 0.0310(19) 0.126(5) -0.007(2) 0.043(3) -0.0086(18)
C12 0.126(4) 0.0317(19) 0.061(3) -0.0012(19) 0.048(3) -0.005(2)
C13 0.075(3) 0.0291(17) 0.0382(19) -0.0042(14) 0.0045(17) -0.0014(17)
N1 0.0283(13) 0.0330(13) 0.0348(14) 0.0017(11) -0.0067(11) -0.0002(11)
N4 0.0337(14) 0.0298(13) 0.0393(14) -0.0039(11) -0.0039(11) -0.0010(11)
N3 0.0375(14) 0.0259(13) 0.0354(14) -0.0025(11) 0.0004(11) -0.0032(11)
F1 0.126(5) 0.075(4) 0.119(6) 0.037(3) 0.090(5) 0.039(3)
F2 0.109(5) 0.216(9) 0.041(3) -0.028(4) -0.015(3) 0.098(6)
F3 0.188(9) 0.336(14) 0.108(7) 0.043(8) -0.018(6) -0.192(10)
F4 0.130(6) 0.216(9) 0.068(4) 0.015(5) -0.007(4) 0.121(6)
F3' 0.033(4) 0.092(6) 0.033(4) -0.016(4) 0.010(3) -0.032(4)
F2' 0.029(3) 0.036(4) 0.045(5) -0.003(3) -0.011(3) -0.011(3)
F4' 0.115(7) 0.035(4) 0.058(5) -0.013(3) 0.015(5) -0.050(5)
F1' 0.103(8) 0.147(11) 0.021(4) -0.040(6) -0.022(5) 0.063(7)
Cu1 0.0388(3) 0.0279(3) 0.0396(3) -0.00527(19) 0.0017(2) -0.00798(19)
B1 0.036(2) 0.103(4) 0.033(2) -0.012(2) 0.0070(17) -0.019(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.388(5) . ?
C1 C6 1.397(5) . ?
C1 N1 1.452(4) . ?
C6 N2' 1.307(12) . ?
C6 C5 1.388(5) . ?
C6 N2 1.560(8) . ?
C5 C4 1.385(6) . ?
C5 H5 0.9300 . ?
C4 C3 1.384(6) . ?
C4 H4 0.9300 . ?
C3 C2 1.388(5) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C14 N1 1.487(4) . ?
C14 C15 1.523(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.504(5) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N4 1.344(4) . ?
C16 C17 1.393(5) . ?
C17 C18 1.375(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(5) . ?
C19 H19 0.9300 . ?
C20 N4 1.344(4) . ?
C20 H20 0.9300 . ?
N2 C7 1.479(9) . ?
N2 Cu1 2.075(7) . ?
N2 H2A 0.9100 . ?
C7 C8 1.515(10) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.626(9) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
N2' C7' 1.479(14) . ?
N2' Cu1 2.197(11) . ?
N2' H2' 0.9100 . ?
C7' C8' 1.524(15) . ?
C7' H7C 0.9700 . ?
C7' H7D 0.9700 . ?
C8' C9 1.439(9) . ?
C8' H8C 0.9700 . ?
C8' H8D 0.9700 . ?
C9 N3 1.346(5) . ?
C9 C10 1.381(6) . ?
C10 C11 1.364(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.355(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.375(6) . ?
C12 H12 0.9300 . ?
C13 N3 1.332(5) . ?
C13 H13 0.9300 . ?
N1 Cu1 2.087(3) . ?
N1 H1 0.9100 . ?
N4 Cu1 2.023(3) . ?
N3 Cu1 1.977(3) . ?
F1 B1 1.314(5) . ?
F2 B1 1.334(6) . ?
F3 B1 1.350(6) . ?
F4 B1 1.323(6) . ?
F3' B1 1.379(6) . ?
F2' B1 1.403(7) . ?
F4' B1 1.423(6) . ?
F1' B1 1.407(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.1(3) . . ?
C2 C1 N1 121.5(3) . . ?
C6 C1 N1 119.3(3) . . ?
N2' C6 C5 118.2(6) . . ?
N2' C6 C1 120.5(5) . . ?
C5 C6 C1 119.5(4) . . ?
N2' C6 N2 21.4(4) . . ?
C5 C6 N2 122.2(4) . . ?
C1 C6 N2 117.7(4) . . ?
C4 C5 C6 120.9(4) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C3 C2 119.5(4) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C2 C1 121.1(4) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
N1 C14 C15 112.5(3) . . ?
N1 C14 H14A 109.1 . . ?
C15 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
C15 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C16 C15 C14 115.9(3) . . ?
C16 C15 H15A 108.3 . . ?
C14 C15 H15A 108.3 . . ?
C16 C15 H15B 108.3 . . ?
C14 C15 H15B 108.3 . . ?
H15A C15 H15B 107.4 . . ?
N4 C16 C17 120.8(3) . . ?
N4 C16 C15 117.8(3) . . ?
C17 C16 C15 121.4(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C17 118.7(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 118.5(3) . . ?
C18 C19 H19 120.7 . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 123.5(3) . . ?
N4 C20 H20 118.2 . . ?
C19 C20 H20 118.2 . . ?
C7 N2 C6 113.3(5) . . ?
C7 N2 Cu1 109.8(4) . . ?
C6 N2 Cu1 104.7(4) . . ?
C7 N2 H2A 109.6 . . ?
C6 N2 H2A 109.6 . . ?
Cu1 N2 H2A 109.6 . . ?
N2 C7 C8 111.7(5) . . ?
N2 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 107.9 . . ?
C7 C8 C9 111.1(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C6 N2' C7' 117.7(9) . . ?
C6 N2' Cu1 108.8(6) . . ?
C7' N2' Cu1 105.8(7) . . ?
C6 N2' H2' 108.1 . . ?
C7' N2' H2' 108.1 . . ?
Cu1 N2' H2' 108.1 . . ?
N2' C7' C8' 110.7(8) . . ?
N2' C7' H7C 109.5 . . ?
C8' C7' H7C 109.5 . . ?
N2' C7' H7D 109.5 . . ?
C8' C7' H7D 109.5 . . ?
H7C C7' H7D 108.1 . . ?
C9 C8' C7' 106.6(8) . . ?
C9 C8' H8C 110.4 . . ?
C7' C8' H8C 110.4 . . ?
C9 C8' H8D 110.4 . . ?
C7' C8' H8D 110.4 . . ?
H8C C8' H8D 108.6 . . ?
N3 C9 C10 121.2(4) . . ?
N3 C9 C8' 125.5(4) . . ?
C10 C9 C8' 109.3(5) . . ?
N3 C9 C8 112.3(4) . . ?
C10 C9 C8 125.4(4) . . ?
C8' C9 C8 34.4(5) . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 119.0(4) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
N3 C13 C12 123.1(4) . . ?
N3 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
C1 N1 C14 112.9(3) . . ?
C1 N1 Cu1 108.2(2) . . ?
C14 N1 Cu1 109.1(2) . . ?
C1 N1 H1 108.9 . . ?
C14 N1 H1 108.9 . . ?
Cu1 N1 H1 108.9 . . ?
C16 N4 C20 118.1(3) . . ?
C16 N4 Cu1 121.1(2) . . ?
C20 N4 Cu1 120.7(2) . . ?
C13 N3 C9 117.7(3) . . ?
C13 N3 Cu1 120.9(2) . . ?
C9 N3 Cu1 120.3(2) . . ?
N3 Cu1 N4 116.46(11) . . ?
N3 Cu1 N2 104.6(2) . . ?
N4 Cu1 N2 105.9(2) . . ?
N3 Cu1 N1 135.69(11) . . ?
N4 Cu1 N1 100.72(11) . . ?
N2 Cu1 N1 86.2(2) . . ?
N3 Cu1 N2' 97.7(3) . . ?
N4 Cu1 N2' 121.2(3) . . ?
N2 Cu1 N2' 15.45(19) . . ?
N1 Cu1 N2' 81.4(3) . . ?
F1 B1 F4 111.0(3) . . ?
F1 B1 F2 110.8(3) . . ?
F4 B1 F2 112.3(4) . . ?
F1 B1 F3 109.6(3) . . ?
F4 B1 F3 107.0(3) . . ?
F2 B1 F3 106.0(4) . . ?
F1 B1 F3' 128.0(6) . . ?
F4 B1 F3' 92.9(6) . . ?
F2 B1 F3' 100.5(6) . . ?
F3 B1 F3' 19.2(5) . . ?
F1 B1 F2' 101.3(6) . . ?
F4 B1 F2' 109.3(5) . . ?
F2 B1 F2' 13.1(5) . . ?
F3 B1 F2' 118.6(5) . . ?
F3' B1 F2' 113.5(4) . . ?
F1 B1 F1' 16.2(5) . . ?
F4 B1 F1' 117.7(5) . . ?
F2 B1 F1' 117.3(5) . . ?
F3 B1 F1' 93.4(6) . . ?
F3' B1 F1' 111.8(3) . . ?
F2' B1 F1' 110.6(3) . . ?
F1 B1 F4' 99.6(5) . . ?
F4 B1 F4' 14.3(5) . . ?
F2 B1 F4' 110.7(6) . . ?
F3 B1 F4' 120.1(5) . . ?
F3' B1 F4' 107.1(5) . . ?
F2' B1 F4' 104.5(5) . . ?
F1' B1 F4' 108.9(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        67.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.511
_refine_diff_density_rms         0.060