# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2008

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'P Comba'
'Karin Born'
'Marion Kerscher'
'Gerald Linti'
'Hans Pritzkow'
'Heidi Rohwer'

_publ_contact_author_name        'P Comba'
_publ_contact_author_email       PETER.COMBA@ACI.UNI-HEIDELBERG.DE

_publ_section_title              
;
Distortional isomerism with copper(I) complexes of
3,7-diazabicyclo[3.3.1]nonane derivatives
;

# Attachment 'CuL2MeCN.CIF'

data_co210
_database_code_depnum_ccdc_archive 'CCDC 692949'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H33 Cu N5 O5, C2 H3 N, B F4'
_chemical_formula_sum            'C29 H36 B Cu F4 N6 O5'
_chemical_formula_weight         698.99

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                   11.5878(5)
_cell_length_b                   12.1369(6)
_cell_length_c                   13.2896(6)
_cell_angle_alpha                116.033(1)
_cell_angle_beta                 92.746(1)
_cell_angle_gamma                106.976(1)
_cell_volume                     1572.17(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    103(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             724
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8543
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103(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       omega-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26361
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.93
_diffrn_reflns_theta_max         32.01
_reflns_number_total             10545
_reflns_number_gt                9472
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_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  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.6817P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10545
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0875
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.403256(12) 0.555121(13) 0.824752(12) 0.01591(4) Uani 1 1 d . A 1
F1 F 0.18548(9) 0.74243(11) 0.53549(10) 0.0412(2) Uani 1 1 d . B 1
F2 F 0.22194(9) 0.85387(11) 0.43553(10) 0.0424(2) Uani 1 1 d . B 1
F3 F 0.08525(13) 0.88050(13) 0.54943(13) 0.0640(4) Uani 1 1 d . B 1
F4 F 0.03697(12) 0.69105(14) 0.38996(11) 0.0651(4) Uani 1 1 d . B 1
O1 O 0.80706(8) 0.87985(8) 0.79508(8) 0.01972(16) Uani 1 1 d . A 1
O2 O 0.69408(9) 0.59894(9) 0.53422(8) 0.02255(17) Uani 1 1 d . A 1
O3 O 0.83937(8) 0.62394(8) 0.66907(7) 0.01848(16) Uani 1 1 d . A 1
O4 O 0.69393(8) 1.07974(8) 1.01751(8) 0.02119(17) Uani 1 1 d . A 1
O5 O 0.84294(8) 1.00495(8) 1.04426(8) 0.01921(16) Uani 1 1 d . A 1
N1 N 0.60183(8) 0.62051(8) 0.89324(8) 0.01236(15) Uani 1 1 d . A 1
N2 N 0.46190(8) 0.70177(9) 0.76676(8) 0.01370(15) Uani 1 1 d . A 1
N3 N 0.44916(9) 0.40234(9) 0.70163(8) 0.01558(16) Uani 1 1 d . A 1
N4 N 0.47980(9) 0.76376(9) 1.05894(8) 0.01486(16) Uani 1 1 d . A 1
N5 N 0.23901(10) 0.52918(10) 0.84811(9) 0.02063(19) Uani 1 1 d . A 1
N6 N 0.03904(14) 0.24234(16) 0.91288(15) 0.0434(3) Uani 1 1 d . C 1
B1 B 0.13157(14) 0.79045(15) 0.47694(14) 0.0263(3) Uani 1 1 d . B 1
C1 C 0.65090(9) 0.57598(10) 0.78667(9) 0.01270(17) Uani 1 1 d . A 1
C2 C 0.65885(9) 0.66297(10) 0.72659(9) 0.01313(17) Uani 1 1 d . A 1
C3 C 0.53322(10) 0.65937(11) 0.67716(9) 0.01524(18) Uani 1 1 d . A 1
C4 C 0.53146(10) 0.83497(10) 0.86032(9) 0.01425(17) Uani 1 1 d . A 1
C5 C 0.66037(9) 0.84774(9) 0.91172(9) 0.01253(17) Uani 1 1 d . A 1
C6 C 0.66175(9) 0.76278(10) 0.97182(9) 0.01237(17) Uani 1 1 d . A 1
C7 C 0.72429(10) 0.80626(10) 0.81185(9) 0.01370(17) Uani 1 1 d . A 1
C8 C 0.63171(10) 0.55157(10) 0.95401(10) 0.01621(19) Uani 1 1 d . A 1
C9 C 0.57112(10) 0.43539(10) 0.70231(9) 0.01412(18) Uani 1 1 d . A 1
C10 C 0.37296(10) 0.28185(11) 0.62364(10) 0.01763(19) Uani 1 1 d . A 1
C11 C 0.41792(11) 0.19253(11) 0.54319(10) 0.0200(2) Uani 1 1 d . A 1
C12 C 0.54317(11) 0.22652(11) 0.54498(10) 0.0199(2) Uani 1 1 d . A 1
C13 C 0.62213(11) 0.35026(11) 0.62697(10) 0.01752(19) Uani 1 1 d . A 1
C14 C 0.23862(11) 0.24726(13) 0.62685(12) 0.0246(2) Uani 1 1 d . A 1
C15 C 0.73060(10) 0.62389(10) 0.63075(10) 0.01589(18) Uani 1 1 d . A 1
C16 C 0.91726(12) 0.59416(15) 0.58534(12) 0.0260(3) Uani 1 1 d . A 1
C17 C 0.34714(11) 0.70409(12) 0.71513(10) 0.0196(2) Uani 1 1 d . A 1
C18 C 0.73217(10) 0.99141(10) 0.99686(9) 0.01506(18) Uani 1 1 d . A 1
C19 C 0.91958(13) 1.13702(13) 1.12775(14) 0.0294(3) Uani 1 1 d . A 1
C20 C 0.60346(10) 0.80685(10) 1.07646(9) 0.01409(18) Uani 1 1 d . A 1
C21 C 0.42677(11) 0.80737(11) 1.14991(10) 0.01711(19) Uani 1 1 d . A 1
C22 C 0.49672(13) 0.89626(12) 1.25978(10) 0.0228(2) Uani 1 1 d . A 1
C23 C 0.62378(13) 0.93911(13) 1.27725(11) 0.0260(2) Uani 1 1 d . A 1
C24 C 0.67917(11) 0.89344(12) 1.18422(10) 0.0204(2) Uani 1 1 d . A 1
C25 C 0.28879(12) 0.75623(14) 1.12956(12) 0.0237(2) Uani 1 1 d . A 1
C26 C 0.13749(11) 0.51687(12) 0.85001(11) 0.0224(2) Uani 1 1 d . A 1
C27 C 0.00903(13) 0.50453(17) 0.85544(16) 0.0337(3) Uani 1 1 d . A 1
C28 C 0.00128(13) 0.16393(15) 0.81951(14) 0.0294(3) Uani 1 1 d . C 1
C29 C -0.04648(16) 0.06608(16) 0.70059(14) 0.0318(3) Uani 1 1 d . C 1
H1 H 0.7330(15) 0.5792(15) 0.8037(13) 0.015(3) Uiso 1 1 d . D 1
H3A H 0.5484(16) 0.7135(17) 0.6422(15) 0.020(4) Uiso 1 1 d . E 1
H3B H 0.4869(15) 0.5737(16) 0.6174(14) 0.017(4) Uiso 1 1 d . F 1
H4A H 0.5440(16) 0.8981(17) 0.8313(15) 0.022(4) Uiso 1 1 d . G 1
H4B H 0.4853(15) 0.8580(16) 0.9184(14) 0.016(4) Uiso 1 1 d . H 1
H6 H 0.7449(15) 0.7774(16) 0.9978(14) 0.016(4) Uiso 1 1 d . I 1
H8A H 0.5890(16) 0.4583(17) 0.9055(15) 0.022(4) Uiso 1 1 d . J 1
H8B H 0.7174(16) 0.5720(16) 0.9706(14) 0.019(4) Uiso 1 1 d . K 1
H8C H 0.6035(16) 0.5794(17) 1.0244(15) 0.021(4) Uiso 1 1 d . L 1
H11 H 0.3639(18) 0.1109(19) 0.4916(16) 0.028(5) Uiso 1 1 d . M 1
H12 H 0.5752(15) 0.1654(16) 0.4913(14) 0.017(4) Uiso 1 1 d . N 1
H13 H 0.7054(17) 0.3743(17) 0.6307(15) 0.024(4) Uiso 1 1 d . O 1
H14A H 0.207(2) 0.299(2) 0.612(2) 0.045(6) Uiso 1 1 d . P 1
H14B H 0.2286(18) 0.2659(19) 0.7020(17) 0.030(5) Uiso 1 1 d . Q 1
H14C H 0.194(2) 0.156(2) 0.576(2) 0.050(6) Uiso 1 1 d . R 1
H16A H 0.994(2) 0.608(2) 0.6283(18) 0.038(5) Uiso 1 1 d . S 1
H16B H 0.926(2) 0.653(2) 0.559(2) 0.045(6) Uiso 1 1 d . T 1
H16C H 0.883(2) 0.510(2) 0.5315(19) 0.043(6) Uiso 1 1 d . U 1
H17A H 0.3005(16) 0.6193(17) 0.6551(15) 0.021(4) Uiso 1 1 d . V 1
H17B H 0.2985(17) 0.7322(18) 0.7747(16) 0.025(4) Uiso 1 1 d . W 1
H17C H 0.3658(17) 0.7654(18) 0.6854(16) 0.027(4) Uiso 1 1 d . X 1
H19A H 0.876(2) 1.170(2) 1.185(2) 0.045(6) Uiso 1 1 d . Y 1
H19B H 0.9917(18) 1.1312(19) 1.1572(17) 0.030(5) Uiso 1 1 d . Z 1
H19C H 0.938(2) 1.187(2) 1.094(2) 0.047(6) Uiso 1 1 d . A 1
H22 H 0.4583(17) 0.9226(18) 1.3210(16) 0.027(5) Uiso 1 1 d . B 1
H23 H 0.6727(18) 0.9950(19) 1.3504(17) 0.031(5) Uiso 1 1 d . C 1
H24 H 0.7635(17) 0.9176(18) 1.1923(16) 0.025(4) Uiso 1 1 d . D 1
H25A H 0.255(2) 0.776(2) 1.0769(19) 0.043(6) Uiso 1 1 d . E 1
H25B H 0.263(2) 0.786(2) 1.199(2) 0.047(6) Uiso 1 1 d . F 1
H25C H 0.261(2) 0.662(2) 1.095(2) 0.046(6) Uiso 1 1 d . G 1
H27A H 0.006(2) 0.579(2) 0.923(2) 0.047(6) Uiso 1 1 d . H 1
H27B H -0.028(3) 0.494(3) 0.787(3) 0.070(9) Uiso 1 1 d . I 1
H27C H -0.028(2) 0.428(3) 0.860(2) 0.058(7) Uiso 1 1 d . J 1
H29A H -0.019(3) 0.004(3) 0.683(3) 0.086(10) Uiso 1 1 d . K 1
H29B H -0.130(3) 0.030(3) 0.687(3) 0.086(10) Uiso 1 1 d . L 1
H29C H -0.037(3) 0.097(3) 0.649(3) 0.095(11) Uiso 1 1 d . M 1

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 0.01123(7) 0.01784(7) 0.02014(7) 0.00986(5) 0.00554(5) 0.00534(5)
F1 0.0303(5) 0.0558(6) 0.0569(6) 0.0393(5) 0.0136(4) 0.0201(4)
F2 0.0292(5) 0.0554(6) 0.0603(7) 0.0407(6) 0.0133(4) 0.0169(4)
F3 0.0627(8) 0.0528(7) 0.0816(9) 0.0210(7) 0.0371(7) 0.0412(6)
F4 0.0489(7) 0.0638(8) 0.0428(6) 0.0132(6) -0.0163(5) -0.0108(6)
O1 0.0186(4) 0.0176(4) 0.0234(4) 0.0110(3) 0.0089(3) 0.0040(3)
O2 0.0216(4) 0.0286(4) 0.0169(4) 0.0103(3) 0.0072(3) 0.0084(3)
O3 0.0138(3) 0.0225(4) 0.0182(4) 0.0078(3) 0.0078(3) 0.0073(3)
O4 0.0208(4) 0.0155(3) 0.0258(4) 0.0073(3) 0.0044(3) 0.0085(3)
O5 0.0128(3) 0.0142(3) 0.0247(4) 0.0057(3) -0.0005(3) 0.0030(3)
N1 0.0125(4) 0.0117(3) 0.0140(4) 0.0065(3) 0.0044(3) 0.0049(3)
N2 0.0113(4) 0.0162(4) 0.0140(4) 0.0069(3) 0.0025(3) 0.0058(3)
N3 0.0124(4) 0.0142(4) 0.0186(4) 0.0072(3) 0.0034(3) 0.0034(3)
N4 0.0155(4) 0.0154(4) 0.0155(4) 0.0077(3) 0.0052(3) 0.0068(3)
N5 0.0172(4) 0.0206(4) 0.0207(5) 0.0081(4) 0.0055(4) 0.0045(3)
N6 0.0305(7) 0.0418(8) 0.0483(9) 0.0126(7) 0.0072(6) 0.0140(6)
B1 0.0185(6) 0.0261(6) 0.0298(7) 0.0087(5) 0.0036(5) 0.0092(5)
C1 0.0108(4) 0.0126(4) 0.0151(4) 0.0063(3) 0.0043(3) 0.0047(3)
C2 0.0113(4) 0.0142(4) 0.0142(4) 0.0067(3) 0.0044(3) 0.0045(3)
C3 0.0136(4) 0.0185(4) 0.0147(4) 0.0084(4) 0.0036(3) 0.0061(3)
C4 0.0132(4) 0.0148(4) 0.0163(4) 0.0077(4) 0.0032(3) 0.0064(3)
C5 0.0117(4) 0.0121(4) 0.0146(4) 0.0067(3) 0.0035(3) 0.0046(3)
C6 0.0110(4) 0.0127(4) 0.0136(4) 0.0063(3) 0.0025(3) 0.0041(3)
C7 0.0126(4) 0.0141(4) 0.0158(4) 0.0074(3) 0.0036(3) 0.0057(3)
C8 0.0172(5) 0.0163(4) 0.0198(5) 0.0117(4) 0.0050(4) 0.0069(4)
C9 0.0129(4) 0.0127(4) 0.0167(4) 0.0070(4) 0.0044(3) 0.0042(3)
C10 0.0152(4) 0.0154(4) 0.0193(5) 0.0073(4) 0.0027(4) 0.0030(4)
C11 0.0207(5) 0.0144(4) 0.0193(5) 0.0051(4) 0.0034(4) 0.0034(4)
C12 0.0223(5) 0.0155(4) 0.0197(5) 0.0058(4) 0.0067(4) 0.0072(4)
C13 0.0160(5) 0.0155(4) 0.0202(5) 0.0069(4) 0.0067(4) 0.0061(4)
C14 0.0139(5) 0.0208(5) 0.0298(6) 0.0074(5) 0.0033(4) 0.0010(4)
C15 0.0142(4) 0.0144(4) 0.0173(5) 0.0066(4) 0.0061(4) 0.0035(3)
C16 0.0185(5) 0.0325(6) 0.0241(6) 0.0095(5) 0.0127(5) 0.0099(5)
C17 0.0148(5) 0.0252(5) 0.0202(5) 0.0106(4) 0.0013(4) 0.0097(4)
C18 0.0140(4) 0.0137(4) 0.0165(4) 0.0068(4) 0.0043(4) 0.0039(3)
C19 0.0202(6) 0.0163(5) 0.0352(7) 0.0029(5) -0.0051(5) 0.0008(4)
C20 0.0161(4) 0.0134(4) 0.0141(4) 0.0072(3) 0.0035(3) 0.0059(3)
C21 0.0206(5) 0.0173(4) 0.0185(5) 0.0102(4) 0.0087(4) 0.0101(4)
C22 0.0301(6) 0.0226(5) 0.0162(5) 0.0078(4) 0.0096(4) 0.0114(5)
C23 0.0303(6) 0.0257(6) 0.0140(5) 0.0055(4) 0.0028(4) 0.0055(5)
C24 0.0188(5) 0.0224(5) 0.0157(5) 0.0079(4) 0.0009(4) 0.0037(4)
C25 0.0205(5) 0.0295(6) 0.0262(6) 0.0140(5) 0.0123(5) 0.0131(5)
C26 0.0175(5) 0.0223(5) 0.0247(6) 0.0092(4) 0.0072(4) 0.0059(4)
C27 0.0169(6) 0.0376(7) 0.0444(9) 0.0163(7) 0.0121(6) 0.0107(5)
C28 0.0210(6) 0.0318(6) 0.0430(8) 0.0210(6) 0.0112(5) 0.0135(5)
C29 0.0323(7) 0.0356(7) 0.0359(7) 0.0229(6) 0.0127(6) 0.0129(6)

_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 N5 1.9001(11) . ?
Cu1 N3 2.0964(10) . ?
Cu1 N2 2.1844(9) . ?
Cu1 N1 2.2027(9) . ?
F1 B1 1.3782(19) . ?
F2 B1 1.3957(19) . ?
F3 B1 1.3706(18) . ?
F4 B1 1.3695(18) . ?
O1 C7 1.2093(13) . ?
O2 C15 1.2036(15) . ?
O3 C15 1.3364(14) . ?
O3 C16 1.4549(14) . ?
O4 C18 1.2049(13) . ?
O5 C18 1.3341(13) . ?
O5 C19 1.4499(15) . ?
N1 C6 1.4839(13) . ?
N1 C1 1.4852(13) . ?
N1 C8 1.4859(14) . ?
N2 C3 1.4732(14) . ?
N2 C4 1.4792(14) . ?
N2 C17 1.4803(14) . ?
N3 C10 1.3492(14) . ?
N3 C9 1.3502(14) . ?
N4 C20 1.3433(14) . ?
N4 C21 1.3486(14) . ?
N5 C26 1.1448(16) . ?
N6 C28 1.142(2) . ?
C1 C9 1.5243(14) . ?
C1 C2 1.5657(15) . ?
C1 H1 0.953(16) . ?
C2 C7 1.5170(14) . ?
C2 C15 1.5297(15) . ?
C2 C3 1.5487(15) . ?
C3 H3A 0.942(17) . ?
C3 H3B 0.953(17) . ?
C4 C5 1.5479(14) . ?
C4 H4A 0.979(18) . ?
C4 H4B 0.948(17) . ?
C5 C7 1.5129(15) . ?
C5 C18 1.5309(14) . ?
C5 C6 1.5598(14) . ?
C6 C20 1.5245(15) . ?
C6 H6 0.946(17) . ?
C8 H8A 0.972(18) . ?
C8 H8B 0.940(17) . ?
C8 H8C 0.955(18) . ?
C9 C13 1.3872(15) . ?
C10 C11 1.3984(16) . ?
C10 C14 1.4973(17) . ?
C11 C12 1.3841(17) . ?
C11 H11 0.919(19) . ?
C12 C13 1.3948(15) . ?
C12 H12 0.959(17) . ?
C13 H13 0.915(18) . ?
C14 H14A 0.91(2) . ?
C14 H14B 0.94(2) . ?
C14 H14C 0.96(2) . ?
C16 H16A 0.96(2) . ?
C16 H16B 0.90(2) . ?
C16 H16C 0.90(2) . ?
C17 H17A 0.949(18) . ?
C17 H17B 0.990(19) . ?
C17 H17C 0.963(19) . ?
C19 H19A 0.93(2) . ?
C19 H19B 0.94(2) . ?
C19 H19C 0.89(2) . ?
C20 C24 1.3947(15) . ?
C21 C22 1.3951(17) . ?
C21 C25 1.4989(17) . ?
C22 C23 1.381(2) . ?
C22 H22 0.923(19) . ?
C23 C24 1.3892(18) . ?
C23 H23 0.93(2) . ?
C24 H24 0.921(19) . ?
C25 H25A 0.93(2) . ?
C25 H25B 0.93(2) . ?
C25 H25C 0.96(2) . ?
C26 C27 1.4604(18) . ?
C27 H27A 0.97(2) . ?
C27 H27B 0.92(3) . ?
C27 H27C 0.93(3) . ?
C28 C29 1.449(2) . ?
C29 H29A 0.85(3) . ?
C29 H29B 0.91(4) . ?
C29 H29C 0.92(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
N5 Cu1 N3 120.95(4) . . ?
N5 Cu1 N2 110.76(4) . . ?
N3 Cu1 N2 100.85(4) . . ?
N5 Cu1 N1 150.09(4) . . ?
N3 Cu1 N1 79.35(3) . . ?
N2 Cu1 N1 83.62(3) . . ?
C15 O3 C16 115.26(10) . . ?
C18 O5 C19 115.76(9) . . ?
C6 N1 C1 112.83(8) . . ?
C6 N1 C8 106.83(8) . . ?
C1 N1 C8 106.53(8) . . ?
C6 N1 Cu1 115.34(6) . . ?
C1 N1 Cu1 101.68(6) . . ?
C8 N1 Cu1 113.38(6) . . ?
C3 N2 C4 111.34(8) . . ?
C3 N2 C17 108.50(9) . . ?
C4 N2 C17 108.13(8) . . ?
C3 N2 Cu1 109.26(6) . . ?
C4 N2 Cu1 113.57(7) . . ?
C17 N2 Cu1 105.78(7) . . ?
C10 N3 C9 118.82(10) . . ?
C10 N3 Cu1 128.24(8) . . ?
C9 N3 Cu1 112.92(7) . . ?
C20 N4 C21 118.26(10) . . ?
C26 N5 Cu1 170.67(11) . . ?
F4 B1 F3 108.56(14) . . ?
F4 B1 F1 110.33(14) . . ?
F3 B1 F1 110.09(14) . . ?
F4 B1 F2 111.38(14) . . ?
F3 B1 F2 107.92(13) . . ?
F1 B1 F2 108.52(11) . . ?
N1 C1 C9 109.70(8) . . ?
N1 C1 C2 114.02(8) . . ?
C9 C1 C2 108.81(8) . . ?
N1 C1 H1 109.8(10) . . ?
C9 C1 H1 108.7(9) . . ?
C2 C1 H1 105.6(10) . . ?
C7 C2 C15 108.74(8) . . ?
C7 C2 C3 103.52(8) . . ?
C15 C2 C3 108.91(9) . . ?
C7 C2 C1 110.43(8) . . ?
C15 C2 C1 109.79(8) . . ?
C3 C2 C1 115.15(8) . . ?
N2 C3 C2 111.46(9) . . ?
N2 C3 H3A 110.9(11) . . ?
C2 C3 H3A 108.2(11) . . ?
N2 C3 H3B 110.2(10) . . ?
C2 C3 H3B 110.3(10) . . ?
H3A C3 H3B 105.6(14) . . ?
N2 C4 C5 112.55(8) . . ?
N2 C4 H4A 109.7(10) . . ?
C5 C4 H4A 107.2(11) . . ?
N2 C4 H4B 109.5(10) . . ?
C5 C4 H4B 110.0(10) . . ?
H4A C4 H4B 107.7(14) . . ?
C7 C5 C18 108.62(8) . . ?
C7 C5 C4 105.35(8) . . ?
C18 C5 C4 109.22(8) . . ?
C7 C5 C6 108.67(8) . . ?
C18 C5 C6 108.82(8) . . ?
C4 C5 C6 115.93(8) . . ?
N1 C6 C20 111.46(8) . . ?
N1 C6 C5 112.73(8) . . ?
C20 C6 C5 109.89(8) . . ?
N1 C6 H6 107.1(10) . . ?
C20 C6 H6 107.5(10) . . ?
C5 C6 H6 107.9(10) . . ?
O1 C7 C5 124.81(10) . . ?
O1 C7 C2 123.98(10) . . ?
C5 C7 C2 110.69(8) . . ?
N1 C8 H8A 107.8(11) . . ?
N1 C8 H8B 110.2(10) . . ?
H8A C8 H8B 111.5(15) . . ?
N1 C8 H8C 109.2(10) . . ?
H8A C8 H8C 109.6(15) . . ?
H8B C8 H8C 108.5(15) . . ?
N3 C9 C13 122.88(10) . . ?
N3 C9 C1 116.19(9) . . ?
C13 C9 C1 120.84(9) . . ?
N3 C10 C11 121.21(10) . . ?
N3 C10 C14 117.48(10) . . ?
C11 C10 C14 121.30(10) . . ?
C12 C11 C10 119.69(10) . . ?
C12 C11 H11 121.0(12) . . ?
C10 C11 H11 119.2(12) . . ?
C11 C12 C13 119.03(10) . . ?
C11 C12 H12 120.4(10) . . ?
C13 C12 H12 120.6(10) . . ?
C9 C13 C12 118.32(10) . . ?
C9 C13 H13 121.1(11) . . ?
C12 C13 H13 120.6(11) . . ?
C10 C14 H14A 110.9(15) . . ?
C10 C14 H14B 109.5(12) . . ?
H14A C14 H14B 104.0(19) . . ?
C10 C14 H14C 111.1(14) . . ?
H14A C14 H14C 112(2) . . ?
H14B C14 H14C 108.8(18) . . ?
O2 C15 O3 124.87(10) . . ?
O2 C15 C2 124.00(10) . . ?
O3 C15 C2 111.12(9) . . ?
O3 C16 H16A 104.6(13) . . ?
O3 C16 H16B 106.2(15) . . ?
H16A C16 H16B 111.6(19) . . ?
O3 C16 H16C 109.2(14) . . ?
H16A C16 H16C 109.9(18) . . ?
H16B C16 H16C 115(2) . . ?
N2 C17 H17A 109.7(11) . . ?
N2 C17 H17B 109.0(11) . . ?
H17A C17 H17B 109.7(15) . . ?
N2 C17 H17C 110.6(11) . . ?
H17A C17 H17C 109.4(15) . . ?
H17B C17 H17C 108.3(15) . . ?
O4 C18 O5 124.91(10) . . ?
O4 C18 C5 124.58(10) . . ?
O5 C18 C5 110.51(9) . . ?
O5 C19 H19A 108.7(15) . . ?
O5 C19 H19B 106.5(12) . . ?
H19A C19 H19B 111.8(18) . . ?
O5 C19 H19C 109.8(15) . . ?
H19A C19 H19C 109(2) . . ?
H19B C19 H19C 110.5(19) . . ?
N4 C20 C24 123.07(10) . . ?
N4 C20 C6 117.54(9) . . ?
C24 C20 C6 119.33(10) . . ?
N4 C21 C22 121.78(11) . . ?
N4 C21 C25 117.70(10) . . ?
C22 C21 C25 120.52(11) . . ?
C23 C22 C21 119.60(11) . . ?
C23 C22 H22 120.2(12) . . ?
C21 C22 H22 120.1(12) . . ?
C22 C23 C24 118.98(11) . . ?
C22 C23 H23 121.3(12) . . ?
C24 C23 H23 119.7(13) . . ?
C23 C24 C20 118.29(11) . . ?
C23 C24 H24 121.8(12) . . ?
C20 C24 H24 119.9(12) . . ?
C21 C25 H25A 110.2(14) . . ?
C21 C25 H25B 110.1(15) . . ?
H25A C25 H25B 114.4(19) . . ?
C21 C25 H25C 108.5(14) . . ?
H25A C25 H25C 106.3(19) . . ?
H25B C25 H25C 107(2) . . ?
N5 C26 C27 178.41(15) . . ?
C26 C27 H27A 109.2(14) . . ?
C26 C27 H27B 107(2) . . ?
H27A C27 H27B 115(2) . . ?
C26 C27 H27C 107.1(16) . . ?
H27A C27 H27C 110(2) . . ?
H27B C27 H27C 108(2) . . ?
N6 C28 C29 179.09(17) . . ?
C28 C29 H29A 111(2) . . ?
C28 C29 H29B 110(2) . . ?
H29A C29 H29B 107(3) . . ?
C28 C29 H29C 115(2) . . ?
H29A C29 H29C 111(3) . . ?
H29B C29 H29C 101(3) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        32.01
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.068

# Attachment 'CuL4MeCN.CIF'

data_mart
_database_code_depnum_ccdc_archive 'CCDC 692950'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H32 B Cu F4 N6 O5'
_chemical_formula_weight         706.97

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                   10.363(2)
_cell_length_b                   11.353(2)
_cell_length_c                   13.501(3)
_cell_angle_alpha                86.16(3)
_cell_angle_beta                 81.89(3)
_cell_angle_gamma                89.68(3)
_cell_volume                     1568.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    228(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          .31
_exptl_crystal_size_mid          .31
_exptl_crystal_size_min          .18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             728
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      228(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  'IPDS I'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10111
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         24.07
_reflns_number_total             4641
_reflns_number_gt                3430
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1034P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_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         4641
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1535
_refine_ls_wR_factor_gt          0.1455
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75164(6) 0.50913(5) 0.82256(4) 0.0383(2) Uani 1 1 d . . .
O O 0.4359(3) 0.7091(3) 0.5760(2) 0.0405(7) Uani 1 1 d . . .
O1 O 0.6608(5) 0.9367(3) 0.6171(3) 0.0676(11) Uani 1 1 d . . .
O2 O 0.6707(3) 0.8302(3) 0.4829(2) 0.0429(8) Uani 1 1 d . . .
O3 O 0.3666(3) 0.4509(3) 0.5840(2) 0.0455(8) Uani 1 1 d . . .
O4 O 0.2784(3) 0.4796(3) 0.7405(2) 0.0461(8) Uani 1 1 d . . .
N1 N 0.7417(3) 0.5246(3) 0.6549(2) 0.0277(7) Uani 1 1 d . . .
N2 N 0.5930(3) 0.6432(3) 0.8195(2) 0.0300(8) Uani 1 1 d . . .
N3 N 0.8050(4) 0.6095(3) 0.9211(2) 0.0369(9) Uani 1 1 d . . .
N4 N 0.9292(4) 0.6828(3) 0.7002(3) 0.0424(10) Uani 1 1 d . . .
N5 N 0.6642(3) 0.3587(3) 0.8053(2) 0.0322(8) Uani 1 1 d . . .
N7 N 0.9719(6) 0.1899(6) 0.7255(5) 0.093(2) Uani 1 1 d . . .
C1 C 0.7541(4) 0.6436(3) 0.6033(3) 0.0282(9) Uani 1 1 d . . .
H1A H 0.7505 0.6344 0.5314 0.034 Uiso 1 1 calc R . .
C2 C 0.6400(4) 0.7264(3) 0.6413(3) 0.0306(9) Uani 1 1 d . . .
C3 C 0.5132(4) 0.6672(4) 0.6254(3) 0.0281(9) Uani 1 1 d . . .
C4 C 0.4940(4) 0.5503(3) 0.6883(3) 0.0273(9) Uani 1 1 d . . .
C5 C 0.6132(4) 0.4684(3) 0.6554(3) 0.0281(9) Uani 1 1 d . . .
H5A H 0.6075 0.4468 0.5863 0.034 Uiso 1 1 calc R . .
C6 C 0.4748(4) 0.5847(4) 0.7983(3) 0.0308(9) Uani 1 1 d . . .
H6A H 0.4003 0.6380 0.8096 0.037 Uiso 1 1 calc R . .
H6B H 0.4568 0.5138 0.8436 0.037 Uiso 1 1 calc R . .
C7 C 0.6261(4) 0.7495(4) 0.7539(3) 0.0336(10) Uani 1 1 d . . .
H7A H 0.7083 0.7819 0.7685 0.040 Uiso 1 1 calc R . .
H7B H 0.5582 0.8088 0.7685 0.040 Uiso 1 1 calc R . .
C8 C 0.8399(4) 0.4479(4) 0.6012(3) 0.0351(10) Uani 1 1 d . . .
H8A H 0.8196 0.4392 0.5341 0.053 Uiso 1 1 calc R . .
H8B H 0.8390 0.3710 0.6372 0.053 Uiso 1 1 calc R . .
H8C H 0.9257 0.4833 0.5971 0.053 Uiso 1 1 calc R . .
C9 C 0.5805(4) 0.6730(4) 0.9248(3) 0.0372(10) Uani 1 1 d . . .
H9A H 0.5332 0.6100 0.9680 0.045 Uiso 1 1 calc R . .
H9B H 0.5309 0.7463 0.9333 0.045 Uiso 1 1 calc R . .
C10 C 0.7138(5) 0.6883(4) 0.9552(3) 0.0362(10) Uani 1 1 d . . .
C11 C 0.7406(5) 0.7770(4) 1.0146(3) 0.0468(12) Uani 1 1 d . . .
H11A H 0.6756 0.8312 1.0368 0.056 Uiso 1 1 calc R . .
C12 C 0.8637(6) 0.7851(5) 1.0408(4) 0.0577(15) Uani 1 1 d . . .
H12A H 0.8839 0.8442 1.0818 0.069 Uiso 1 1 calc R . .
C13 C 0.9572(5) 0.7046(5) 1.0060(4) 0.0519(13) Uani 1 1 d . . .
H13A H 1.0420 0.7080 1.0229 0.062 Uiso 1 1 calc R . .
C14 C 0.9242(5) 0.6204(4) 0.9467(3) 0.0450(12) Uani 1 1 d . . .
H14A H 0.9888 0.5670 0.9224 0.054 Uiso 1 1 calc R . .
C15 C 0.8860(4) 0.6972(3) 0.6111(3) 0.0292(9) Uani 1 1 d . . .
C16 C 0.9584(5) 0.7550(4) 0.5286(3) 0.0401(11) Uani 1 1 d . . .
H16A H 0.9263 0.7620 0.4667 0.048 Uiso 1 1 calc R . .
C17 C 1.0776(5) 0.8021(4) 0.5375(4) 0.0494(12) Uani 1 1 d . . .
H17A H 1.1271 0.8435 0.4826 0.059 Uiso 1 1 calc R . .
C18 C 1.1233(5) 0.7877(4) 0.6283(4) 0.0490(12) Uani 1 1 d . . .
H18A H 1.2051 0.8176 0.6367 0.059 Uiso 1 1 calc R . .
C19 C 1.0460(5) 0.7285(4) 0.7059(4) 0.0484(13) Uani 1 1 d . . .
H19A H 1.0774 0.7194 0.7680 0.058 Uiso 1 1 calc R . .
C20 C 0.6067(4) 0.3556(3) 0.7222(3) 0.0292(9) Uani 1 1 d . . .
C21 C 0.5454(4) 0.2562(4) 0.6994(3) 0.0370(10) Uani 1 1 d . . .
H21A H 0.5077 0.2561 0.6400 0.044 Uiso 1 1 calc R . .
C22 C 0.5393(5) 0.1562(4) 0.7640(4) 0.0455(12) Uani 1 1 d . . .
H22A H 0.4971 0.0876 0.7496 0.055 Uiso 1 1 calc R . .
C23 C 0.5962(5) 0.1593(4) 0.8497(3) 0.0418(11) Uani 1 1 d . . .
H23A H 0.5931 0.0927 0.8953 0.050 Uiso 1 1 calc R . .
C24 C 0.6575(5) 0.2605(4) 0.8680(3) 0.0390(11) Uani 1 1 d . . .
H24A H 0.6966 0.2616 0.9267 0.047 Uiso 1 1 calc R . .
C25 C 0.6573(5) 0.8446(4) 0.5808(3) 0.0386(10) Uani 1 1 d . . .
C26 C 0.6924(6) 0.9364(5) 0.4177(4) 0.0623(16) Uani 1 1 d . . .
H26A H 0.7075 0.9159 0.3485 0.094 Uiso 1 1 calc R . .
H26B H 0.7678 0.9780 0.4331 0.094 Uiso 1 1 calc R . .
H26C H 0.6163 0.9867 0.4279 0.094 Uiso 1 1 calc R . .
C27 C 0.3735(4) 0.4891(4) 0.6636(3) 0.0310(9) Uani 1 1 d . . .
C28 C 0.1636(5) 0.4163(6) 0.7230(4) 0.0678(18) Uani 1 1 d . . .
H28A H 0.0974 0.4185 0.7813 0.102 Uiso 1 1 calc R . .
H28B H 0.1863 0.3349 0.7112 0.102 Uiso 1 1 calc R . .
H28C H 0.1303 0.4531 0.6649 0.102 Uiso 1 1 calc R . .
C29 C 0.9392(6) 0.1027(6) 0.7628(4) 0.0602(14) Uani 1 1 d . . .
C30 C 0.8971(9) -0.0082(6) 0.8135(8) 0.109(3) Uani 1 1 d . . .
H30A H 0.9689 -0.0636 0.8076 0.164 Uiso 1 1 calc R . .
H30B H 0.8255 -0.0389 0.7836 0.164 Uiso 1 1 calc R . .
H30C H 0.8682 0.0028 0.8838 0.164 Uiso 1 1 calc R . .
F1 F 0.8244(8) 0.0661(7) 1.0697(13) 0.341(9) Uani 1 1 d . . .
F2 F 0.6189(5) 0.0631(4) 1.0861(3) 0.1036(15) Uani 1 1 d . . .
F3 F 0.7421(5) 0.2193(4) 1.1080(4) 0.1097(15) Uani 1 1 d . . .
F4 F 0.7177(12) 0.0645(12) 1.2072(6) 0.380(10) Uani 1 1 d . . .
B1 B 0.7234(6) 0.1013(5) 1.1229(5) 0.0483(14) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0446(4) 0.0380(3) 0.0371(3) -0.0115(2) -0.0180(2) 0.0059(2)
O 0.0344(18) 0.0449(17) 0.0431(17) 0.0063(14) -0.0135(14) 0.0030(15)
O1 0.112(4) 0.0276(18) 0.063(2) -0.0029(16) -0.010(2) -0.0044(19)
O2 0.053(2) 0.0378(17) 0.0379(17) 0.0132(13) -0.0138(14) -0.0090(15)
O3 0.0409(19) 0.065(2) 0.0334(17) -0.0087(15) -0.0103(13) -0.0160(17)
O4 0.0340(18) 0.067(2) 0.0374(17) -0.0093(15) -0.0032(13) -0.0165(17)
N1 0.0286(19) 0.0260(16) 0.0290(17) -0.0021(13) -0.0057(14) -0.0001(15)
N2 0.033(2) 0.0332(18) 0.0254(16) -0.0060(14) -0.0080(14) -0.0008(16)
N3 0.043(2) 0.040(2) 0.0300(18) -0.0008(16) -0.0141(16) 0.0024(19)
N4 0.038(2) 0.051(2) 0.040(2) 0.0016(17) -0.0166(17) -0.0097(19)
N5 0.036(2) 0.0331(18) 0.0281(18) -0.0021(14) -0.0072(15) 0.0082(16)
N7 0.092(4) 0.100(5) 0.085(4) 0.034(4) -0.020(3) -0.025(4)
C1 0.032(2) 0.027(2) 0.026(2) -0.0017(16) -0.0068(16) -0.0005(18)
C2 0.032(2) 0.028(2) 0.032(2) -0.0002(17) -0.0096(17) 0.0006(19)
C3 0.026(2) 0.034(2) 0.0248(19) -0.0032(16) -0.0031(17) 0.0043(19)
C4 0.026(2) 0.032(2) 0.0245(19) -0.0040(16) -0.0067(16) -0.0006(18)
C5 0.030(2) 0.030(2) 0.0252(19) -0.0026(16) -0.0057(16) -0.0016(18)
C6 0.031(2) 0.037(2) 0.024(2) -0.0037(17) -0.0049(17) -0.0003(19)
C7 0.034(2) 0.033(2) 0.035(2) -0.0086(18) -0.0069(18) 0.002(2)
C8 0.032(3) 0.032(2) 0.041(2) -0.0025(18) -0.0043(19) 0.005(2)
C9 0.043(3) 0.043(2) 0.026(2) -0.0070(18) -0.0063(18) 0.000(2)
C10 0.045(3) 0.040(2) 0.025(2) -0.0045(18) -0.0070(18) 0.000(2)
C11 0.062(3) 0.043(3) 0.040(3) -0.016(2) -0.015(2) 0.004(2)
C12 0.072(4) 0.053(3) 0.056(3) -0.015(2) -0.030(3) -0.009(3)
C13 0.051(3) 0.059(3) 0.051(3) 0.000(2) -0.027(2) -0.005(3)
C14 0.049(3) 0.051(3) 0.038(2) 0.000(2) -0.019(2) 0.002(2)
C15 0.033(2) 0.026(2) 0.029(2) -0.0030(16) -0.0061(17) 0.0002(18)
C16 0.039(3) 0.044(3) 0.036(2) -0.001(2) -0.0043(19) -0.002(2)
C17 0.039(3) 0.050(3) 0.056(3) 0.000(2) 0.002(2) -0.011(2)
C18 0.036(3) 0.044(3) 0.069(3) -0.009(2) -0.014(2) -0.006(2)
C19 0.045(3) 0.052(3) 0.053(3) -0.003(2) -0.025(2) -0.005(3)
C20 0.030(2) 0.032(2) 0.025(2) -0.0049(16) -0.0016(16) 0.0023(19)
C21 0.044(3) 0.033(2) 0.035(2) -0.0012(18) -0.010(2) -0.002(2)
C22 0.052(3) 0.033(2) 0.051(3) -0.001(2) -0.007(2) -0.009(2)
C23 0.051(3) 0.032(2) 0.039(2) 0.0109(19) -0.004(2) 0.002(2)
C24 0.045(3) 0.043(3) 0.028(2) 0.0031(19) -0.0055(19) 0.005(2)
C25 0.041(3) 0.033(2) 0.043(3) 0.000(2) -0.012(2) 0.002(2)
C26 0.080(4) 0.049(3) 0.056(3) 0.024(3) -0.015(3) -0.014(3)
C27 0.031(2) 0.034(2) 0.028(2) 0.0027(17) -0.0072(18) -0.0021(19)
C28 0.044(3) 0.099(5) 0.060(3) -0.011(3) -0.001(3) -0.035(3)
C29 0.052(3) 0.064(4) 0.066(4) -0.006(3) -0.012(3) -0.002(3)
C30 0.094(6) 0.054(4) 0.172(9) 0.012(5) -0.003(5) -0.008(4)
F1 0.112(6) 0.126(6) 0.76(3) -0.176(11) 0.084(10) -0.001(5)
F2 0.123(4) 0.094(3) 0.105(3) 0.010(2) -0.063(3) -0.034(3)
F3 0.115(4) 0.070(3) 0.149(4) -0.021(2) -0.029(3) -0.011(2)
F4 0.478(16) 0.507(17) 0.182(7) 0.249(10) -0.249(10) -0.383(15)
B1 0.033(3) 0.044(3) 0.068(4) 0.005(3) -0.012(3) 0.017(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
Cu1 N3 1.948(3) . ?
Cu1 N5 1.981(3) . ?
Cu1 N2 2.238(4) . ?
Cu1 N1 2.275(3) . ?
O C3 1.191(5) . ?
O1 C25 1.188(5) . ?
O2 C25 1.330(5) . ?
O2 C26 1.444(5) . ?
O3 C27 1.196(5) . ?
O4 C27 1.326(5) . ?
O4 C28 1.448(5) . ?
N1 C1 1.476(5) . ?
N1 C8 1.478(6) . ?
N1 C5 1.479(5) . ?
N2 C7 1.460(5) . ?
N2 C6 1.468(5) . ?
N2 C9 1.472(5) . ?
N3 C14 1.337(6) . ?
N3 C10 1.352(6) . ?
N4 C19 1.333(6) . ?
N4 C15 1.340(5) . ?
N5 C20 1.346(5) . ?
N5 C24 1.350(5) . ?
N7 C29 1.111(7) . ?
C1 C15 1.520(5) . ?
C1 C2 1.557(6) . ?
C2 C25 1.521(6) . ?
C2 C3 1.527(5) . ?
C2 C7 1.547(6) . ?
C3 C4 1.524(5) . ?
C4 C27 1.520(5) . ?
C4 C6 1.546(5) . ?
C4 C5 1.573(6) . ?
C5 C20 1.513(5) . ?
C9 C10 1.509(6) . ?
C10 C11 1.381(6) . ?
C11 C12 1.377(7) . ?
C12 C13 1.383(8) . ?
C13 C14 1.362(7) . ?
C15 C16 1.381(6) . ?
C16 C17 1.373(7) . ?
C17 C18 1.373(7) . ?
C18 C19 1.367(7) . ?
C20 C21 1.371(6) . ?
C21 C22 1.380(6) . ?
C22 C23 1.374(6) . ?
C23 C24 1.369(6) . ?
C29 C30 1.433(9) . ?
F1 B1 1.262(10) . ?
F2 B1 1.340(7) . ?
F3 B1 1.351(7) . ?
F4 B1 1.179(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N5 144.15(14) . . ?
N3 Cu1 N2 82.28(14) . . ?
N5 Cu1 N2 103.74(13) . . ?
N3 Cu1 N1 136.63(13) . . ?
N5 Cu1 N1 78.89(12) . . ?
N2 Cu1 N1 80.70(12) . . ?
C25 O2 C26 116.0(4) . . ?
C27 O4 C28 115.3(3) . . ?
C1 N1 C8 107.9(3) . . ?
C1 N1 C5 114.0(3) . . ?
C8 N1 C5 106.9(3) . . ?
C1 N1 Cu1 117.6(2) . . ?
C8 N1 Cu1 110.8(2) . . ?
C5 N1 Cu1 99.1(2) . . ?
C7 N2 C6 112.6(3) . . ?
C7 N2 C9 109.4(3) . . ?
C6 N2 C9 111.3(3) . . ?
C7 N2 Cu1 115.6(3) . . ?
C6 N2 Cu1 108.7(2) . . ?
C9 N2 Cu1 98.3(3) . . ?
C14 N3 C10 117.5(4) . . ?
C14 N3 Cu1 127.5(3) . . ?
C10 N3 Cu1 114.2(3) . . ?
C19 N4 C15 116.7(4) . . ?
C20 N5 C24 117.7(3) . . ?
C20 N5 Cu1 115.8(3) . . ?
C24 N5 Cu1 126.5(3) . . ?
N1 C1 C15 110.5(3) . . ?
N1 C1 C2 112.6(3) . . ?
C15 C1 C2 111.8(3) . . ?
C25 C2 C3 110.4(3) . . ?
C25 C2 C7 108.3(3) . . ?
C3 C2 C7 106.3(3) . . ?
C25 C2 C1 108.9(3) . . ?
C3 C2 C1 107.5(3) . . ?
C7 C2 C1 115.4(3) . . ?
O C3 C4 124.3(4) . . ?
O C3 C2 125.1(4) . . ?
C4 C3 C2 110.5(3) . . ?
C27 C4 C3 108.9(3) . . ?
C27 C4 C6 111.2(3) . . ?
C3 C4 C6 104.9(3) . . ?
C27 C4 C5 106.6(3) . . ?
C3 C4 C5 108.2(3) . . ?
C6 C4 C5 116.8(3) . . ?
N1 C5 C20 108.6(3) . . ?
N1 C5 C4 114.1(3) . . ?
C20 C5 C4 110.8(3) . . ?
N2 C6 C4 109.7(3) . . ?
N2 C7 C2 113.0(3) . . ?
N2 C9 C10 110.1(4) . . ?
N3 C10 C11 122.2(4) . . ?
N3 C10 C9 115.9(4) . . ?
C11 C10 C9 122.0(5) . . ?
C12 C11 C10 119.1(5) . . ?
C11 C12 C13 118.9(5) . . ?
C14 C13 C12 118.8(5) . . ?
N3 C14 C13 123.6(5) . . ?
N4 C15 C16 122.3(4) . . ?
N4 C15 C1 117.0(3) . . ?
C16 C15 C1 120.7(3) . . ?
C17 C16 C15 119.5(4) . . ?
C16 C17 C18 118.8(4) . . ?
C19 C18 C17 118.0(4) . . ?
N4 C19 C18 124.8(4) . . ?
N5 C20 C21 122.1(4) . . ?
N5 C20 C5 116.0(3) . . ?
C21 C20 C5 121.9(3) . . ?
C20 C21 C22 119.7(4) . . ?
C23 C22 C21 118.5(4) . . ?
C24 C23 C22 119.2(4) . . ?
N5 C24 C23 122.7(4) . . ?
O1 C25 O2 125.0(4) . . ?
O1 C25 C2 123.9(4) . . ?
O2 C25 C2 111.1(4) . . ?
O3 C27 O4 123.6(4) . . ?
O3 C27 C4 123.5(4) . . ?
O4 C27 C4 112.9(3) . . ?
N7 C29 C30 178.4(7) . . ?
F4 B1 F1 111.7(11) . . ?
F4 B1 F2 108.7(6) . . ?
F1 B1 F2 108.4(8) . . ?
F4 B1 F3 114.6(8) . . ?
F1 B1 F3 99.8(6) . . ?
F2 B1 F3 113.4(5) . . ?

_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_theta_full        24.07
_diffrn_measured_fraction_theta_full 0.935
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.077