# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 186/2064
 
data_dicuam 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C19 H39 Cu F12 N8 P2' 
_chemical_formula_weight          733.06 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0033   0.0016 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0061   0.0033 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'F'  'F'   0.0171   0.0103 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'   0.3201   1.2651 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            Triclinic 
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.786(2) 
_cell_length_b                    12.189(2) 
_cell_length_c                    12.849(2) 
_cell_angle_alpha                 107.220(10) 
_cell_angle_beta                  90.88(2) 
_cell_angle_gamma                 118.530(10) 
_cell_volume                      1521.8(4) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     38
_cell_measurement_theta_min       12.5 
_cell_measurement_theta_max       17.5 
 
_exptl_crystal_description        tablet
_exptl_crystal_colour             purple 
_exptl_crystal_size_max           0.48 
_exptl_crystal_size_mid           0.35 
_exptl_crystal_size_min           0.32 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.600 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              752 
_exptl_absorpt_coefficient_mu     0.922 
_exptl_absorpt_correction_type    psi/scans 
_exptl_absorpt_correction_T_min   0.493
_exptl_absorpt_correction_T_max   0.5417 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(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   'Stoe Stadi-4'
_diffrn_measurement_method        omega/theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             5904 
_diffrn_reflns_av_R_equivalents   0.0390 
_diffrn_reflns_av_sigmaI/netI     0.0181 
_diffrn_reflns_limit_h_min        -14 
_diffrn_reflns_limit_h_max        14 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -11 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          2.82 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              5364 
_reflns_number_gt                 4738 
_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 w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.1289P] 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     riding/model
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        none
_refine_ls_number_reflns          5364 
_refine_ls_number_parameters      492 
_refine_ls_number_restraints      1056 
_refine_ls_R_factor_all           0.0482 
_refine_ls_R_factor_gt            0.0417 
_refine_ls_wR_factor_ref          0.1108 
_refine_ls_wR_factor_gt           0.1040 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.138 
_refine_ls_shift/su_max           0.028 
_refine_ls_shift/su_mean          0.003 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cu1 Cu 0.18461(3) 0.34914(3) 0.23433(3) 0.02842(13) Uani 1 d . . . 
N1 N 0.1528(2) 0.1524(2) 0.1032(2) 0.0285(5) Uani 1 d . . . 
C2 C 0.2308(3) 0.2081(3) 0.0248(3) 0.0349(7) Uani 1 d . . . 
H2A H 0.1822 0.2338 -0.0172 0.042 Uiso 1 calc R . . 
H2B H 0.2432 0.1392 -0.0288 0.042 Uiso 1 calc R . . 
C3 C 0.3650(3) 0.3297(3) 0.0840(3) 0.0410(8) Uani 1 d . . . 
H3A H 0.4205 0.2995 0.1110 0.049 Uiso 1 calc R . . 
H3B H 0.4078 0.3716 0.0297 0.049 Uiso 1 calc R . . 
N4 N 0.3607(3) 0.4328(3) 0.1804(2) 0.0365(6) Uani 1 d . . . 
C5 C 0.4591(3) 0.4727(4) 0.2797(3) 0.0437(8) Uani 1 d . . . 
H5A H 0.4641 0.5490 0.3394 0.052 Uiso 1 calc R . . 
H5B H 0.5470 0.5013 0.2595 0.052 Uiso 1 calc R . . 
C6 C 0.4210(3) 0.3588(4) 0.3213(3) 0.0426(8) Uani 1 d . . . 
H6A H 0.4370 0.2915 0.2694 0.051 Uiso 1 calc R . . 
H6B H 0.4762 0.3916 0.3946 0.051 Uiso 1 calc R . . 
N7 N 0.2796(2) 0.2960(3) 0.3311(2) 0.0330(6) Uani 1 d . . . 
C8 C 0.2169(3) 0.1484(3) 0.2860(3) 0.0363(7) Uani 1 d . . . 
H8A H 0.1270 0.1079 0.3025 0.044 Uiso 1 calc R . . 
H8B H 0.2680 0.1211 0.3233 0.044 Uiso 1 calc R . . 
C9 C 0.2096(3) 0.0966(3) 0.1614(3) 0.0368(7) Uani 1 d . . . 
H9A H 0.2989 0.1209 0.1458 0.044 Uiso 1 calc R . . 
H9B H 0.1548 -0.0017 0.1330 0.044 Uiso 1 calc R . . 
C41 C 0.3955(4) 0.5543(3) 0.1533(3) 0.0492(9) Uani 1 d . . . 
H41A H 0.4791 0.5823 0.1252 0.059 Uiso 1 calc R . . 
H41B H 0.4104 0.6268 0.2222 0.059 Uiso 1 calc R . . 
C42 C 0.2923(4) 0.5362(4) 0.0683(3) 0.0516(10) Uani 1 d . . . 
H42A H 0.3314 0.6115 0.0403 0.062 Uiso 1 calc R . . 
H42B H 0.2648 0.4535 0.0048 0.062 Uiso 1 calc R . . 
C43 C 0.1730(4) 0.5290(4) 0.1139(3) 0.0514(10) Uani 1 d . . . 
H43A H 0.2012 0.6071 0.1821 0.062 Uiso 1 calc R . . 
H43B H 0.1162 0.5325 0.0590 0.062 Uiso 1 calc R . . 
N44 N 0.0959(3) 0.4051(3) 0.1402(2) 0.0367(6) Uani 1 d . . . 
H44A H 0.0548 0.3360 0.0736 0.044 Uiso 1 calc R . . 
H44B H 0.0308 0.4122 0.1748 0.044 Uiso 1 calc R . . 
C71 C 0.2731(3) 0.3430(3) 0.4514(3) 0.0406(8) Uani 1 d . . . 
H71A H 0.3196 0.4414 0.4789 0.049 Uiso 1 calc R . . 
H71B H 0.3215 0.3163 0.4925 0.049 Uiso 1 calc R . . 
C72 C 0.1362(3) 0.2921(4) 0.4790(3) 0.0430(8) Uani 1 d . . . 
H72A H 0.0905 0.1938 0.4532 0.052 Uiso 1 calc R . . 
H72B H 0.1451 0.3242 0.5607 0.052 Uiso 1 calc R . . 
C73 C 0.0508(3) 0.3316(4) 0.4308(3) 0.0424(8) Uani 1 d . . . 
H73A H -0.0336 0.2979 0.4575 0.051 Uiso 1 calc R . . 
H73B H 0.0947 0.4299 0.4563 0.051 Uiso 1 calc R . . 
N74 N 0.0244(3) 0.2775(3) 0.3068(2) 0.0341(6) Uani 1 d . . . 
H74A H -0.0357 0.2956 0.2809 0.041 Uiso 1 calc R . . 
H74B H -0.0138 0.1864 0.2843 0.041 Uiso 1 calc R . . 
C11 C 0.0126(3) 0.0581(3) 0.0522(2) 0.0292(6) Uani 1 d . . . 
H11A H -0.0258 0.1077 0.0329 0.035 Uiso 1 calc R . . 
H11B H -0.0339 0.0214 0.1079 0.035 Uiso 1 calc R . . 
P1 P -0.25116(9) 0.35671(9) 0.22133(8) 0.0411(2) Uani 1 d DU . . 
F1 F -0.2014(4) 0.3286(7) 0.1078(3) 0.085(2) Uani 0.773(11) d PDU A 1 
F2 F -0.2482(3) 0.2358(3) 0.2388(5) 0.0711(17) Uani 0.773(11) d PDU A 1 
F3 F -0.1012(5) 0.4511(7) 0.2842(6) 0.0523(13) Uani 0.773(11) d PDU A 1 
F4 F -0.4000(5) 0.2611(8) 0.1577(6) 0.0648(17) Uani 0.773(11) d PDU A 1 
F5 F -0.2515(5) 0.4803(5) 0.2047(5) 0.0785(15) Uani 0.773(11) d PDU A 1 
F6 F -0.2992(3) 0.3884(4) 0.3350(2) 0.0571(14) Uani 0.773(11) d PDU A 1 
F1' F -0.1765(18) 0.424(2) 0.1379(16) 0.116(8) Uani 0.227(11) d PDU A 2 
F2' F -0.2220(12) 0.2389(12) 0.1598(14) 0.071(5) Uani 0.227(11) d PDU A 2 
F3' F -0.112(2) 0.436(3) 0.303(2) 0.088(9) Uani 0.227(11) d PDU A 2 
F4' F -0.3844(17) 0.279(3) 0.138(3) 0.093(9) Uani 0.227(11) d PDU A 2 
F5' F -0.2771(15) 0.4704(15) 0.276(2) 0.107(11) Uani 0.227(11) d PDU A 2 
F6' F -0.325(2) 0.280(2) 0.2998(15) 0.126(9) Uani 0.227(11) d PDU A 2 
P2 P -0.24128(9) -0.09761(9) 0.32693(8) 0.0413(2) Uani 1 d DU . . 
F7 F -0.1436(7) -0.0494(8) 0.4373(5) 0.106(3) Uani 0.606(11) d PDU B 1 
F8 F -0.2322(7) 0.0386(5) 0.3616(10) 0.121(4) Uani 0.606(11) d PDU B 1 
F9 F -0.1176(6) -0.0433(7) 0.2715(5) 0.069(2) Uani 0.606(11) d PDU B 1 
F10 F -0.3647(7) -0.1564(7) 0.3829(6) 0.091(2) Uani 0.606(11) d PDU B 1 
F11 F -0.2505(6) -0.2360(5) 0.2987(8) 0.088(2) Uani 0.606(11) d PDU B 1 
F12 F -0.3348(6) -0.1540(9) 0.2136(6) 0.111(3) Uani 0.606(11) d PDU B 1 
F7' F -0.0978(10) -0.0555(14) 0.3100(16) 0.153(8) Uani 0.394(11) d PDU B 2 
F8' F -0.1856(9) 0.0266(12) 0.4338(7) 0.109(6) Uani 0.394(11) d PDU B 2 
F9' F -0.2287(13) 0.0010(10) 0.2609(12) 0.133(6) Uani 0.394(11) d PDU B 2 
F10' F -0.2494(15) -0.1883(16) 0.3854(16) 0.189(9) Uani 0.394(11) d PDU B 2 
F11' F -0.2940(11) -0.2126(8) 0.2113(9) 0.103(6) Uani 0.394(11) d PDU B 2 
F12' F -0.3851(7) -0.1267(10) 0.3334(11) 0.089(4) Uani 0.394(11) d PDU B 2 
N2S N 0.2677(4) 0.5948(4) 0.3835(3) 0.0637(10) Uani 1 d . . . 
N3S N -0.0152(4) 0.2529(4) -0.1057(3) 0.0595(9) Uani 1 d . . . 
C6S C -0.0323(4) 0.2371(3) -0.1975(3) 0.0423(8) Uani 1 d . . . 
C4S C 0.3211(4) 0.7006(4) 0.4444(3) 0.0487(9) Uani 1 d . . . 
C5S C -0.0556(5) 0.2149(5) -0.3146(3) 0.0592(11) Uani 1 d . . . 
H5S1 H -0.1503 0.1613 -0.3440 0.089 Uiso 1 calc R . . 
H5S2 H -0.0122 0.1677 -0.3536 0.089 Uiso 1 calc R . . 
H5S3 H -0.0200 0.3006 -0.3258 0.089 Uiso 1 calc R . . 
C3S C 0.3933(6) 0.8353(4) 0.5219(4) 0.0777(15) Uani 1 d . . . 
H3S1 H 0.3754 0.8361 0.5963 0.116 Uiso 1 calc R . . 
H3S2 H 0.3659 0.8904 0.4992 0.116 Uiso 1 calc R . . 
H3S3 H 0.4876 0.8710 0.5228 0.116 Uiso 1 calc R . . 
C2S C -0.5861(5) -0.0762(5) 0.2021(5) 0.0733(14) Uani 1 d . . . 
N1S N -0.6409(5) -0.0792(7) 0.2744(6) 0.130(2) Uani 1 d . . . 
C1S C -0.5144(7) -0.0739(5) 0.1142(4) 0.101(2) Uani 1 d . . . 
H1S1 H -0.4718 -0.1263 0.1134 0.151 Uiso 1 calc R . . 
H1S2 H -0.4473 0.0182 0.1251 0.151 Uiso 1 calc R . . 
H1S3 H -0.5745 -0.1121 0.0434 0.151 Uiso 1 calc R . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Cu1 0.0250(2) 0.0243(2) 0.0252(2) 0.00585(15) 0.00398(14) 0.00604(15) 
N1 0.0239(12) 0.0263(12) 0.0239(12) 0.0025(10) -0.0004(10) 0.0078(10) 
C2 0.0312(16) 0.0348(17) 0.0259(15) 0.0044(13) 0.0057(12) 0.0104(14) 
C3 0.0288(16) 0.0422(19) 0.0341(17) 0.0075(15) 0.0099(13) 0.0077(15) 
N4 0.0294(14) 0.0296(14) 0.0302(14) 0.0052(11) 0.0062(11) 0.0026(11) 
C5 0.0216(15) 0.0412(19) 0.0390(18) 0.0034(15) -0.0001(13) 0.0000(14) 
C6 0.0245(16) 0.047(2) 0.0343(17) 0.0020(15) -0.0048(13) 0.0090(15) 
N7 0.0261(13) 0.0327(14) 0.0249(13) 0.0031(11) -0.0020(10) 0.0077(11) 
C8 0.0352(17) 0.0321(16) 0.0345(17) 0.0085(14) -0.0047(13) 0.0136(14) 
C9 0.0345(17) 0.0305(16) 0.0353(17) 0.0039(14) -0.0047(13) 0.0133(14) 
C41 0.045(2) 0.0323(18) 0.042(2) 0.0121(15) 0.0126(16) -0.0010(16) 
C42 0.063(2) 0.0379(19) 0.045(2) 0.0236(17) 0.0159(18) 0.0128(18) 
C43 0.068(3) 0.0341(19) 0.049(2) 0.0172(17) 0.0047(19) 0.0224(19) 
N44 0.0427(16) 0.0328(14) 0.0332(14) 0.0119(12) 0.0079(12) 0.0176(13) 
C71 0.0374(18) 0.0386(18) 0.0258(16) 0.0049(14) -0.0023(13) 0.0080(15) 
C72 0.0435(19) 0.0432(19) 0.0245(16) 0.0091(14) 0.0037(14) 0.0102(16) 
C73 0.0396(18) 0.0424(19) 0.0355(18) 0.0118(15) 0.0146(15) 0.0143(16) 
N74 0.0310(14) 0.0366(14) 0.0329(14) 0.0147(12) 0.0071(11) 0.0141(12) 
C11 0.0251(15) 0.0246(15) 0.0250(15) 0.0016(13) -0.0017(11) 0.0072(12) 
P1 0.0406(5) 0.0451(5) 0.0382(5) 0.0104(4) 0.0058(4) 0.0244(4) 
F1 0.067(3) 0.139(5) 0.0431(19) 0.010(3) 0.0173(17) 0.059(3) 
F2 0.049(2) 0.0426(18) 0.118(4) 0.025(2) -0.003(2) 0.0231(15) 
F3 0.039(2) 0.041(2) 0.066(3) 0.011(2) 0.010(2) 0.0161(17) 
F4 0.043(2) 0.072(3) 0.055(3) -0.012(2) -0.0070(18) 0.030(2) 
F5 0.084(3) 0.085(3) 0.105(4) 0.059(3) 0.029(3) 0.056(2) 
F6 0.0477(19) 0.079(3) 0.0361(16) 0.0113(16) 0.0089(13) 0.0304(19) 
F1' 0.157(16) 0.119(16) 0.081(13) 0.076(13) 0.026(10) 0.053(13) 
F2' 0.058(7) 0.059(7) 0.090(13) 0.005(7) 0.002(7) 0.037(6) 
F3' 0.074(13) 0.12(2) 0.045(9) -0.019(10) -0.029(10) 0.064(12) 
F4' 0.087(13) 0.111(16) 0.092(17) 0.004(11) -0.026(12) 0.076(12) 
F5' 0.062(9) 0.061(9) 0.16(2) -0.033(11) -0.013(10) 0.042(8) 
F6' 0.168(17) 0.128(19) 0.076(11) 0.067(13) 0.059(10) 0.051(13) 
P2 0.0337(5) 0.0336(5) 0.0487(5) 0.0145(4) 0.0093(4) 0.0108(4) 
F7 0.098(5) 0.095(5) 0.067(3) 0.024(3) -0.029(3) 0.009(4) 
F8 0.096(5) 0.053(3) 0.236(13) 0.055(6) 0.068(7) 0.050(4) 
F9 0.057(4) 0.056(3) 0.059(3) 0.019(2) 0.027(2) 0.002(3) 
F10 0.069(4) 0.089(4) 0.097(5) 0.036(4) 0.051(4) 0.024(3) 
F11 0.071(3) 0.039(2) 0.141(7) 0.029(3) 0.017(4) 0.020(2) 
F12 0.061(4) 0.140(7) 0.087(5) 0.065(5) -0.013(3) 0.004(4) 
F7' 0.035(5) 0.080(8) 0.29(2) 0.001(11) 0.038(9) 0.025(5) 
F8' 0.068(6) 0.105(9) 0.055(5) -0.035(5) 0.000(4) 0.005(6) 
F9' 0.146(10) 0.074(6) 0.139(10) 0.070(7) -0.021(8) 0.008(6) 
F10' 0.185(13) 0.160(14) 0.236(18) 0.162(14) -0.031(14) 0.047(12) 
F11' 0.083(7) 0.052(5) 0.081(7) -0.018(5) 0.041(6) -0.013(4) 
F12' 0.035(4) 0.075(6) 0.116(9) -0.012(5) 0.004(4) 0.024(4) 
N2S 0.072(2) 0.049(2) 0.0445(19) 0.0109(17) 0.0146(17) 0.0135(18) 
N3S 0.074(2) 0.053(2) 0.043(2) 0.0140(16) -0.0016(17) 0.0286(19) 
C6S 0.044(2) 0.0366(18) 0.044(2) 0.0173(16) 0.0077(16) 0.0170(16) 
C4S 0.053(2) 0.044(2) 0.041(2) 0.0137(18) 0.0135(17) 0.0195(19) 
C5S 0.068(3) 0.072(3) 0.041(2) 0.025(2) 0.0202(19) 0.035(2) 
C3S 0.096(4) 0.041(2) 0.068(3) 0.005(2) 0.022(3) 0.021(2) 
C2S 0.069(3) 0.062(3) 0.064(3) 0.001(2) -0.018(3) 0.027(3) 
N1S 0.064(3) 0.152(6) 0.108(5) -0.003(4) 0.005(3) 0.033(3) 
C1S 0.141(6) 0.058(3) 0.059(3) 0.017(3) -0.009(3) 0.020(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 N44 2.038(3) . y 
Cu1 N74 2.039(3) . y 
Cu1 N4 2.066(3) . y 
Cu1 N7 2.085(3) . y 
Cu1 N1 2.337(2) . y 
Cu1 N2S 2.710(4) . y 
N1 C2 1.469(4) . ? 
N1 C9 1.479(4) . ? 
N1 C11 1.479(4) . ? 
C2 C3 1.528(4) . ? 
C3 N4 1.502(4) . ? 
N4 C41 1.487(5) . ? 
N4 C5 1.503(4) . ? 
C5 C6 1.506(5) . ? 
C6 N7 1.492(4) . ? 
N7 C8 1.490(4) . ? 
N7 C71 1.497(4) . ? 
C8 C9 1.521(4) . ? 
C41 C42 1.511(6) . ? 
C42 C43 1.505(6) . ? 
C43 N44 1.489(4) . ? 
C71 C72 1.519(5) . ? 
C72 C73 1.500(5) . ? 
C73 N74 1.495(4) . ? 
C11 C11 1.534(5) 2 ? 
P1 F5' 1.529(10) . ? 
P1 F4' 1.559(16) . ? 
P1 F1' 1.566(11) . ? 
P1 F6' 1.567(11) . ? 
P1 F2 1.571(3) . ? 
P1 F6 1.583(3) . ? 
P1 F5 1.584(4) . ? 
P1 F1 1.585(3) . ? 
P1 F3' 1.600(15) . ? 
P1 F4 1.595(5) . ? 
P1 F3 1.601(5) . ? 
P1 F2' 1.616(9) . ? 
P2 F10' 1.479(8) . ? 
P2 F8 1.535(5) . ? 
P2 F8' 1.550(7) . ? 
P2 F7' 1.555(9) . ? 
P2 F12 1.563(6) . ? 
P2 F11 1.565(5) . ? 
P2 F12' 1.567(7) . ? 
P2 F9 1.568(5) . ? 
P2 F11' 1.570(7) . ? 
P2 F10 1.577(5) . ? 
P2 F7 1.578(5) . ? 
P2 F9' 1.620(7) . ? 
N2S C4S 1.133(5) . ? 
N3S C6S 1.136(5) . ? 
C6S C5S 1.446(5) . ? 
C4S C3S 1.443(6) . ? 
C2S N1S 1.139(8) . ? 
C2S C1S 1.420(9) . ? 
 
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 
N44 Cu1 N74 91.25(11) . . y 
N44 Cu1 N4 93.67(12) . . y
N74 Cu1 N4 172.93(10) . . y 
N44 Cu1 N7 178.62(10) . . y 
N74 Cu1 N7 89.83(11) . . y 
N4 Cu1 N7 85.18(11) . . y 
N44 Cu1 N1 100.09(10) . . y 
N74 Cu1 N1 100.93(10) . . y 
N4 Cu1 N1 83.20(10) . . y 
N7 Cu1 N1 80.54(9) . . y 
N44 Cu1 N2S 83.64(12) . . y 
N74 Cu1 N2S 88.56(11) . . y 
N4 Cu1 N2S 86.95(11) . . y 
N7 Cu1 N2S 95.53(11) . . y 
N1 Cu1 N2S 169.66(10) . . y 
C2 N1 C9 113.7(3) . . ? 
C2 N1 C11 112.3(2) . . ? 
C9 N1 C11 112.4(2) . . ? 
C2 N1 Cu1 99.04(17) . . ? 
C9 N1 Cu1 106.43(17) . . ? 
C11 N1 Cu1 112.02(17) . . ? 
N1 C2 C3 111.8(2) . . ? 
N4 C3 C2 114.6(3) . . ? 
C41 N4 C3 110.4(3) . . ? 
C41 N4 C5 107.5(3) . . ? 
C3 N4 C5 110.1(3) . . ? 
C41 N4 Cu1 116.3(2) . . ? 
C3 N4 Cu1 109.95(18) . . ? 
C5 N4 Cu1 102.20(19) . . ? 
N4 C5 C6 110.9(3) . . ? 
N7 C6 C5 110.7(3) . . ? 
C8 N7 C6 109.9(3) . . ? 
C8 N7 C71 110.9(3) . . ? 
C6 N7 C71 107.8(2) . . ? 
C8 N7 Cu1 107.33(18) . . ? 
C6 N7 Cu1 108.4(2) . . ? 
C71 N7 Cu1 112.5(2) . . ? 
N7 C8 C9 112.1(3) . . ? 
N1 C9 C8 111.3(3) . . ? 
N4 C41 C42 114.0(3) . . ? 
C43 C42 C41 113.0(3) . . ? 
N44 C43 C42 112.1(3) . . ? 
C43 N44 Cu1 121.0(2) . . ? 
N7 C71 C72 116.1(3) . . ? 
C73 C72 C71 116.1(3) . . ? 
N74 C73 C72 111.3(3) . . ? 
C73 N74 Cu1 115.6(2) . . ? 
N1 C11 C11 114.7(3) . 2 ? 
F5' P1 F4' 90.8(13) . . ? 
F5' P1 F1' 92.1(9) . . ? 
F4' P1 F1' 91.3(11) . . ? 
F5' P1 F6' 92.2(12) . . ? 
F4' P1 F6' 88.2(14) . . ? 
F1' P1 F6' 175.7(10) . . ? 
F5' P1 F2 143.1(10) . . ? 
F4' P1 F2 99.0(12) . . ? 
F1' P1 F2 122.9(8) . . ? 
F6' P1 F2 53.0(8) . . ? 
F5' P1 F6 51.9(10) . . ? 
F4' P1 F6 100.4(12) . . ? 
F1' P1 F6 141.8(9) . . ? 
F6' P1 F6 42.4(8) . . ? 
F2 P1 F6 91.2(3) . . ? 
F5' P1 F5 36.9(10) . . ? 
F4' P1 F5 82.0(12) . . ? 
F1' P1 F5 56.8(7) . . ? 
F6' P1 F5 127.4(8) . . ? 
F2 P1 F5 179.0(2) . . ? 
F6 P1 F5 88.8(2) . . ? 
F5' P1 F1 126.9(10) . . ? 
F4' P1 F1 80.0(12) . . ? 
F1' P1 F1 36.8(7) . . ? 
F6' P1 F1 138.9(8) . . ? 
F2 P1 F1 90.0(3) . . ? 
F6 P1 F1 178.6(3) . . ? 
F5 P1 F1 90.0(3) . . ? 
F5' P1 F3' 90.3(16) . . ? 
F4' P1 F3' 178.1(16) . . ? 
F1' P1 F3' 87.1(10) . . ? 
F6' P1 F3' 93.3(12) . . ? 
F2 P1 F3' 81.0(13) . . ? 
F6 P1 F3' 81.5(12) . . ? 
F5 P1 F3' 98.0(14) . . ? 
F1 P1 F3' 98.0(12) . . ? 
F5' P1 F4 91.6(6) . . ? 
F4' P1 F4 13.5(15) . . ? 
F1' P1 F4 104.7(8) . . ? 
F6' P1 F4 74.7(9) . . ? 
F2 P1 F4 90.4(3) . . ? 
F6 P1 F4 90.3(3) . . ? 
F5 P1 F4 90.6(4) . . ? 
F1 P1 F4 90.4(3) . . ? 
F3' P1 F4 167.9(11) . . ? 
F5' P1 F3 89.3(7) . . ? 
F4' P1 F3 166.4(13) . . ? 
F1' P1 F3 75.1(8) . . ? 
F6' P1 F3 105.5(8) . . ? 
F2 P1 F3 89.1(3) . . ? 
F6 P1 F3 90.3(3) . . ? 
F5 P1 F3 89.9(3) . . ? 
F1 P1 F3 89.0(3) . . ? 
F3' P1 F3 12.1(12) . . ? 
F4 P1 F3 179.2(4) . . ? 
F5' P1 F2' 177.6(11) . . ? 
F4' P1 F2' 88.7(11) . . ? 
F1' P1 F2' 85.6(8) . . ? 
F6' P1 F2' 90.1(8) . . ? 
F2 P1 F2' 39.3(6) . . ? 
F6 P1 F2' 130.5(7) . . ? 
F5 P1 F2' 140.7(7) . . ? 
F1 P1 F2' 50.7(6) . . ? 
F3' P1 F2' 90.1(15) . . ? 
F4 P1 F2' 88.5(6) . . ? 
F3 P1 F2' 90.7(6) . . ? 
F10' P2 F8 134.9(8) . . ? 
F10' P2 F8' 94.6(8) . . ? 
F8 P2 F8' 43.8(5) . . ? 
F10' P2 F7' 94.5(8) . . ? 
F8 P2 F7' 99.7(6) . . ? 
F8' P2 F7' 88.6(6) . . ? 
F10' P2 F12 120.0(6) . . ? 
F8 P2 F12 94.3(5) . . ? 
F8' P2 F12 137.3(6) . . ? 
F7' P2 F12 110.8(7) . . ? 
F10' P2 F11 41.8(7) . . ? 
F8 P2 F11 176.7(5) . . ? 
F8' P2 F11 133.3(7) . . ? 
F7' P2 F11 81.2(6) . . ? 
F12 P2 F11 88.3(4) . . ? 
F10' P2 F12' 94.2(7) . . ? 
F8 P2 F12' 74.4(5) . . ? 
F8' P2 F12' 91.3(5) . . ? 
F7' P2 F12' 171.3(7) . . ? 
F12 P2 F12' 63.9(5) . . ? 
F11 P2 F12' 105.1(5) . . ? 
F10' P2 F9 115.7(8) . . ? 
F8 P2 F9 89.9(4) . . ? 
F8' P2 F9 96.0(4) . . ? 
F7' P2 F9 23.2(8) . . ? 
F12 P2 F9 90.9(4) . . ? 
F11 P2 F9 92.0(4) . . ? 
F12' P2 F9 148.5(6) . . ? 
F10' P2 F11' 91.7(7) . . ? 
F8 P2 F11' 130.6(7) . . ? 
F8' P2 F11' 173.7(7) . . ? 
F7' P2 F11' 89.8(6) . . ? 
F12 P2 F11' 38.4(5) . . ? 
F11 P2 F11' 52.4(5) . . ? 
F12' P2 F11' 89.3(5) . . ? 
F9 P2 F11' 80.2(4) . . ? 
F10' P2 F10 62.3(7) . . ? 
F8 P2 F10 92.0(4) . . ? 
F8' P2 F10 84.9(5) . . ? 
F7' P2 F10 155.3(7) . . ? 
F12 P2 F10 89.7(4) . . ? 
F11 P2 F10 86.0(4) . . ? 
F12' P2 F10 33.2(4) . . ? 
F9 P2 F10 177.9(4) . . ? 
F11' P2 F10 99.0(4) . . ? 
F10' P2 F7 57.3(6) . . ? 
F8 P2 F7 89.9(4) . . ? 
F8' P2 F7 47.2(5) . . ? 
F7' P2 F7 66.6(7) . . ? 
F12 P2 F7 175.4(5) . . ? 
F11 P2 F7 87.5(4) . . ? 
F12' P2 F7 119.1(5) . . ? 
F9 P2 F7 87.4(4) . . ? 
F11' P2 F7 137.1(6) . . ? 
F10 P2 F7 91.9(4) . . ? 
F10' P2 F9' 178.1(9) . . ? 
F8 P2 F9' 46.5(5) . . ? 
F8' P2 F9' 86.2(6) . . ? 
F7' P2 F9' 83.8(7) . . ? 
F12 P2 F9' 60.1(4) . . ? 
F11 P2 F9' 136.8(6) . . ? 
F12' P2 F9' 87.5(6) . . ? 
F9 P2 F9' 62.5(6) . . ? 
F11' P2 F9' 87.5(6) . . ? 
F10 P2 F9' 119.5(6) . . ? 
F7 P2 F9' 122.5(4) . . ? 
C4S N2S Cu1 169.5(4) . . ? 
N3S C6S C5S 179.1(4) . . ? 
N2S C4S C3S 178.0(5) . . ? 
N1S C2S C1S 177.6(7) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N44 Cu1 N1 C2 63.66(19) . . . . ? 
N74 Cu1 N1 C2 156.92(18) . . . . ? 
N4 Cu1 N1 C2 -28.88(19) . . . . ? 
N7 Cu1 N1 C2 -115.10(19) . . . . ? 
N2S Cu1 N1 C2 -46.7(6) . . . . ? 
N44 Cu1 N1 C9 -178.27(19) . . . . ? 
N74 Cu1 N1 C9 -85.0(2) . . . . ? 
N4 Cu1 N1 C9 89.2(2) . . . . ? 
N7 Cu1 N1 C9 2.98(19) . . . . ? 
N2S Cu1 N1 C9 71.3(6) . . . . ? 
N44 Cu1 N1 C11 -55.0(2) . . . . ? 
N74 Cu1 N1 C11 38.3(2) . . . . ? 
N4 Cu1 N1 C11 -147.5(2) . . . . ? 
N7 Cu1 N1 C11 126.2(2) . . . . ? 
N2S Cu1 N1 C11 -165.4(5) . . . . ? 
C9 N1 C2 C3 -65.5(3) . . . . ? 
C11 N1 C2 C3 165.4(3) . . . . ? 
Cu1 N1 C2 C3 47.0(3) . . . . ? 
N1 C2 C3 N4 -49.6(4) . . . . ? 
C2 C3 N4 C41 -110.0(3) . . . . ? 
C2 C3 N4 C5 131.4(3) . . . . ? 
C2 C3 N4 Cu1 19.6(4) . . . . ? 
N44 Cu1 N4 C41 32.1(2) . . . . ? 
N74 Cu1 N4 C41 -101.9(9) . . . . ? 
N7 Cu1 N4 C41 -147.1(2) . . . . ? 
N1 Cu1 N4 C41 131.9(2) . . . . ? 
N2S Cu1 N4 C41 -51.3(2) . . . . ? 
N44 Cu1 N4 C3 -94.2(2) . . . . ? 
N74 Cu1 N4 C3 131.8(8) . . . . ? 
N7 Cu1 N4 C3 86.6(2) . . . . ? 
N1 Cu1 N4 C3 5.5(2) . . . . ? 
N2S Cu1 N4 C3 -177.6(2) . . . . ? 
N44 Cu1 N4 C5 148.9(2) . . . . ? 
N74 Cu1 N4 C5 14.9(10) . . . . ? 
N7 Cu1 N4 C5 -30.3(2) . . . . ? 
N1 Cu1 N4 C5 -111.3(2) . . . . ? 
N2S Cu1 N4 C5 65.5(2) . . . . ? 
C41 N4 C5 C6 173.0(3) . . . . ? 
C3 N4 C5 C6 -66.7(3) . . . . ? 
Cu1 N4 C5 C6 50.1(3) . . . . ? 
N4 C5 C6 N7 -47.9(4) . . . . ? 
C5 C6 N7 C8 136.2(3) . . . . ? 
C5 C6 N7 C71 -102.9(3) . . . . ? 
C5 C6 N7 Cu1 19.2(3) . . . . ? 
N44 Cu1 N7 C8 -145(4) . . . . ? 
N74 Cu1 N7 C8 73.3(2) . . . . ? 
N4 Cu1 N7 C8 -111.7(2) . . . . ? 
N1 Cu1 N7 C8 -27.8(2) . . . . ? 
N2S Cu1 N7 C8 161.8(2) . . . . ? 
N44 Cu1 N7 C6 -27(4) . . . . ? 
N74 Cu1 N7 C6 -168.1(2) . . . . ? 
N4 Cu1 N7 C6 6.9(2) . . . . ? 
N1 Cu1 N7 C6 90.8(2) . . . . ? 
N2S Cu1 N7 C6 -79.5(2) . . . . ? 
N44 Cu1 N7 C71 93(4) . . . . ? 
N74 Cu1 N7 C71 -49.0(2) . . . . ? 
N4 Cu1 N7 C71 126.0(2) . . . . ? 
N1 Cu1 N7 C71 -150.1(2) . . . . ? 
N2S Cu1 N7 C71 39.6(2) . . . . ? 
C6 N7 C8 C9 -66.8(3) . . . . ? 
C71 N7 C8 C9 174.1(3) . . . . ? 
Cu1 N7 C8 C9 50.9(3) . . . . ? 
C2 N1 C9 C8 130.5(3) . . . . ? 
C11 N1 C9 C8 -100.4(3) . . . . ? 
Cu1 N1 C9 C8 22.6(3) . . . . ? 
N7 C8 C9 N1 -49.9(4) . . . . ? 
C3 N4 C41 C42 70.3(4) . . . . ? 
C5 N4 C41 C42 -169.6(3) . . . . ? 
Cu1 N4 C41 C42 -55.8(4) . . . . ? 
N4 C41 C42 C43 73.5(4) . . . . ? 
C41 C42 C43 N44 -68.3(4) . . . . ? 
C42 C43 N44 Cu1 50.7(4) . . . . ? 
N74 Cu1 N44 C43 143.9(3) . . . . ? 
N4 Cu1 N44 C43 -31.1(3) . . . . ? 
N7 Cu1 N44 C43 2(4) . . . . ? 
N1 Cu1 N44 C43 -114.8(3) . . . . ? 
N2S Cu1 N44 C43 55.5(3) . . . . ? 
C8 N7 C71 C72 -60.9(4) . . . . ? 
C6 N7 C71 C72 178.8(3) . . . . ? 
Cu1 N7 C71 C72 59.3(3) . . . . ? 
N7 C71 C72 C73 -62.4(4) . . . . ? 
C71 C72 C73 N74 62.4(4) . . . . ? 
C72 C73 N74 Cu1 -64.7(3) . . . . ? 
N44 Cu1 N74 C73 -125.6(2) . . . . ? 
N4 Cu1 N74 C73 8.5(10) . . . . ? 
N7 Cu1 N74 C73 53.6(2) . . . . ? 
N1 Cu1 N74 C73 133.9(2) . . . . ? 
N2S Cu1 N74 C73 -42.0(2) . . . . ? 
C2 N1 C11 C11 56.2(4) . . . 2 ? 
C9 N1 C11 C11 -73.6(4) . . . 2 ? 
Cu1 N1 C11 C11 166.6(3) . . . 2 ? 
N44 Cu1 N2S C4S -120.5(18) . . . . ? 
N74 Cu1 N2S C4S 148.1(18) . . . . ? 
N4 Cu1 N2S C4S -26.4(18) . . . . ? 
N7 Cu1 N2S C4S 58.4(18) . . . . ? 
N1 Cu1 N2S C4S -9(2) . . . . ? 
Cu1 N2S C4S C3S -7(14) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.997 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.997 
_refine_diff_density_max    0.431 
_refine_diff_density_min   -0.527 
_refine_diff_density_rms    0.063 

 
data_nsamcu 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C13 H31 B2 Cu F8 N5' 
_chemical_formula_weight          494.59 
 
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' 
 '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            orthorhombic 
_symmetry_space_group_name_H-M    P2(1)2(1)2(1) 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 '-x, y+1/2, -z+1/2' 
 'x+1/2, -y+1/2, -z' 
 
_cell_length_a                    9.767(4) 
_cell_length_b                    13.341(6) 
_cell_length_c                    15.612(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2034.3(14) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     150(2) 
_cell_measurement_reflns_used     37 
_cell_measurement_theta_min       14
_cell_measurement_theta_max       16
 
_exptl_crystal_description        column 
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.72 
_exptl_crystal_size_mid           0.38 
_exptl_crystal_size_min           0.34 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.615 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1020 
_exptl_absorpt_coefficient_mu     1.155 
_exptl_absorpt_correction_type    numerical
_exptl_absorpt_correction_T_min   0.522 
_exptl_absorpt_correction_T_max   0.685 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       150(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   'Stoe Stadi-4'
_diffrn_measurement_method        omega/theta 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             2428 
_diffrn_reflns_av_R_equivalents   0.0105 
_diffrn_reflns_av_sigmaI/netI     0.0158 
_diffrn_reflns_limit_h_min        -1 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        15 
_diffrn_reflns_limit_l_min        0 
_diffrn_reflns_limit_l_max        18 
_diffrn_reflns_theta_min          2.58 
_diffrn_reflns_theta_max          25.02 
_reflns_number_total              2189 
_reflns_number_gt                 2095 
_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 w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+3.9165P] 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        none 
_refine_ls_abs_structure_details 
 'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    0.00(4) 
_refine_ls_number_reflns          2189 
_refine_ls_number_parameters      325 
_refine_ls_number_restraints      315 
_refine_ls_R_factor_all           0.0387 
_refine_ls_R_factor_gt            0.0364 
_refine_ls_wR_factor_ref          0.0849 
_refine_ls_wR_factor_gt           0.0828 
_refine_ls_goodness_of_fit_ref    1.046 
_refine_ls_restrained_S_all       1.530 
_refine_ls_shift/su_max           0.003 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Cu1 Cu 0.79334(8) 0.89184(6) 0.81109(5) 0.0260(2) Uani 1 d . . . 
N1 N 0.5817(5) 0.9043(4) 0.8135(4) 0.0323(13) Uani 1 d . . . 
N4 N 0.7641(6) 0.8168(4) 0.6970(4) 0.0324(13) Uani 1 d . . . 
N7 N 0.7460(6) 0.7413(4) 0.8700(4) 0.0327(14) Uani 1 d . . . 
N14 N 0.8087(7) 0.9842(5) 0.9136(4) 0.0397(15) Uani 1 d . . . 
H14A H 0.7760 0.9508 0.9610 0.048 Uiso 1 calc R . . 
H14B H 0.8999 0.9973 0.9231 0.048 Uiso 1 calc R . . 
N44 N 1.0020(6) 0.8900(6) 0.8018(5) 0.0447(16) Uani 1 d . . . 
H44A H 1.0337 0.9451 0.8312 0.054 Uiso 1 calc R . . 
H44B H 1.0320 0.8345 0.8313 0.054 Uiso 1 calc R . . 
C2 C 0.5261(9) 0.8650(7) 0.7315(6) 0.049(2) Uani 1 d . . . 
H2A H 0.4493 0.9079 0.7123 0.058 Uiso 1 calc R . . 
H2B H 0.4903 0.7964 0.7404 0.058 Uiso 1 calc R . . 
C3 C 0.6341(9) 0.8631(7) 0.6642(5) 0.050(2) Uani 1 d . . . 
H3A H 0.6530 0.9324 0.6449 0.060 Uiso 1 calc R . . 
H3B H 0.6008 0.8243 0.6143 0.060 Uiso 1 calc R . . 
C5 C 0.7457(10) 0.7077(5) 0.7144(5) 0.043(2) Uani 1 d . . . 
H5A H 0.7961 0.6693 0.6702 0.052 Uiso 1 calc R . . 
H5B H 0.6473 0.6912 0.7084 0.052 Uiso 1 calc R . . 
C6 C 0.7931(9) 0.6741(5) 0.8007(5) 0.0397(16) Uani 1 d . . . 
H6A H 0.7584 0.6055 0.8116 0.048 Uiso 1 calc R . . 
H6B H 0.8943 0.6714 0.8011 0.048 Uiso 1 calc R . . 
C8 C 0.5983(9) 0.7369(7) 0.8825(6) 0.048(2) Uani 1 d . . . 
H8A H 0.5784 0.7012 0.9367 0.057 Uiso 1 calc R . . 
H8B H 0.5566 0.6982 0.8351 0.057 Uiso 1 calc R . . 
C9 C 0.5345(9) 0.8397(6) 0.8858(6) 0.047(2) Uani 1 d . . . 
H9A H 0.4336 0.8331 0.8833 0.057 Uiso 1 calc R . . 
H9B H 0.5584 0.8722 0.9408 0.057 Uiso 1 calc R . . 
C11 C 0.5299(8) 1.0100(6) 0.8259(6) 0.047(2) Uani 1 d . . . 
H11A H 0.4287 1.0081 0.8284 0.056 Uiso 1 calc R . . 
H11B H 0.5558 1.0500 0.7750 0.056 Uiso 1 calc R . . 
C12 C 0.5820(9) 1.0636(7) 0.9051(6) 0.046(2) Uani 1 d . . . 
H12A H 0.5564 1.0238 0.9562 0.056 Uiso 1 calc R . . 
H12B H 0.5350 1.1292 0.9095 0.056 Uiso 1 calc R . . 
C13 C 0.7355(9) 1.0813(5) 0.9067(5) 0.042(2) Uani 1 d . . . 
H13A H 0.7640 1.1162 0.8537 0.051 Uiso 1 calc R . . 
H13B H 0.7594 1.1244 0.9561 0.051 Uiso 1 calc R . . 
C41 C 0.8711(10) 0.8329(6) 0.6302(5) 0.045(2) Uani 1 d . . . 
H41A H 0.8662 0.9034 0.6107 0.054 Uiso 1 calc R . . 
H41B H 0.8497 0.7897 0.5804 0.054 Uiso 1 calc R . . 
C42 C 1.0146(9) 0.8115(6) 0.6582(6) 0.050(2) Uani 1 d . . . 
H42A H 1.0738 0.8068 0.6069 0.060 Uiso 1 calc R . . 
H42B H 1.0166 0.7456 0.6874 0.060 Uiso 1 calc R . . 
C43 C 1.0725(8) 0.8893(7) 0.7174(6) 0.052(2) Uani 1 d . . . 
H43A H 1.1712 0.8759 0.7262 0.062 Uiso 1 calc R . . 
H43B H 1.0635 0.9562 0.6905 0.062 Uiso 1 calc R . . 
C71 C 0.8192(9) 0.7180(6) 0.9498(4) 0.044(2) Uani 1 d . . . 
H71A H 0.7919 0.6515 0.9701 0.066 Uiso 1 calc R . . 
H71B H 0.7964 0.7683 0.9933 0.066 Uiso 1 calc R . . 
H71C H 0.9180 0.7189 0.9391 0.066 Uiso 1 calc R . . 
B1 B 0.1604(7) 1.0665(5) 1.0002(4) 0.044(2) Uani 1 d D . . 
F1 F 0.2740(10) 1.1260(10) 0.9890(7) 0.077(4) Uani 0.50 d PD A 1 
F2 F 0.165(2) 0.9958(8) 0.9352(7) 0.131(9) Uani 0.50 d PD A 1 
F3 F 0.0480(10) 1.1235(12) 0.9870(11) 0.106(6) Uani 0.50 d PD A 1 
F4 F 0.1614(17) 1.0220(11) 1.0763(7) 0.083(6) Uani 0.50 d PD A 1 
F1' F 0.0909(15) 1.0609(11) 0.9261(6) 0.093(5) Uani 0.50 d PD A 2 
F2' F 0.2934(9) 1.0453(11) 0.9905(11) 0.115(7) Uani 0.50 d PD A 2 
F3' F 0.1456(16) 1.1610(6) 1.0348(7) 0.081(4) Uani 0.50 d PD A 2 
F4' F 0.1027(16) 1.0002(9) 1.0578(8) 0.086(7) Uani 0.50 d PD A 2 
B2 B 0.7946(7) 1.1329(5) 0.6537(4) 0.0373(19) Uani 1 d D . . 
F5 F 0.7027(10) 1.1922(7) 0.7037(6) 0.059(3) Uani 0.50 d PD B 1 
F6 F 0.7200(14) 1.0875(7) 0.5935(6) 0.067(4) Uani 0.50 d PD B 1 
F7 F 0.8839(10) 1.1986(8) 0.6194(7) 0.064(3) Uani 0.50 d PD B 1 
F5' F 0.6575(8) 1.1223(10) 0.6519(13) 0.123(8) Uani 0.50 d PD B 2 
F6' F 0.8450(14) 1.0892(8) 0.5776(6) 0.071(3) Uani 0.50 d PD B 2 
F7' F 0.8320(13) 1.2296(6) 0.6520(10) 0.077(5) Uani 0.50 d PD B 2 
F8 F 0.8530(6) 1.0710(4) 0.7122(3) 0.0660(16) Uani 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 
Cu1 0.0241(4) 0.0286(4) 0.0251(4) -0.0004(4) 0.0000(4) -0.0011(4) 
N1 0.027(3) 0.033(3) 0.036(3) 0.006(3) -0.001(3) -0.003(3) 
N4 0.039(3) 0.034(3) 0.024(3) 0.001(2) 0.002(3) -0.002(3) 
N7 0.041(3) 0.032(3) 0.025(3) 0.002(2) -0.002(3) -0.002(3) 
N14 0.040(3) 0.048(3) 0.031(3) -0.008(3) -0.001(3) -0.007(3) 
N44 0.029(3) 0.047(3) 0.059(4) -0.008(5) 0.002(3) 0.002(3) 
C2 0.034(5) 0.047(5) 0.065(6) 0.003(4) -0.015(4) -0.003(4) 
C3 0.053(5) 0.057(5) 0.041(4) 0.004(4) -0.015(4) -0.005(4) 
C5 0.063(6) 0.029(3) 0.038(4) -0.006(3) 0.006(4) -0.008(4) 
C6 0.052(4) 0.027(3) 0.040(4) 0.000(3) 0.001(4) 0.004(4) 
C8 0.045(5) 0.049(5) 0.048(5) 0.015(4) 0.007(4) -0.011(4) 
C9 0.035(4) 0.051(5) 0.056(5) 0.010(4) 0.017(4) -0.005(4) 
C11 0.033(4) 0.046(4) 0.060(6) 0.004(4) 0.005(4) 0.013(4) 
C12 0.056(5) 0.038(4) 0.045(5) -0.003(4) 0.015(4) 0.009(4) 
C13 0.058(5) 0.032(4) 0.038(4) -0.009(3) 0.008(4) -0.006(4) 
C41 0.069(6) 0.037(4) 0.029(4) 0.004(3) 0.015(4) 0.005(4) 
C42 0.051(5) 0.041(4) 0.057(5) 0.003(4) 0.030(4) 0.004(4) 
C43 0.030(4) 0.048(5) 0.076(6) 0.007(5) 0.021(4) -0.004(4) 
C71 0.060(6) 0.039(4) 0.033(4) 0.005(3) -0.006(4) 0.005(4) 
B1 0.045(5) 0.042(5) 0.046(5) 0.006(4) 0.003(4) -0.005(4) 
F1 0.049(7) 0.122(12) 0.059(7) 0.011(8) -0.015(6) -0.033(8) 
F2 0.26(3) 0.073(8) 0.061(8) -0.018(7) -0.057(13) 0.009(14) 
F3 0.052(8) 0.154(17) 0.113(12) 0.070(13) 0.008(8) 0.016(10) 
F4 0.131(17) 0.074(10) 0.043(7) 0.010(6) 0.006(9) 0.022(10) 
F1' 0.105(12) 0.108(12) 0.067(9) 0.019(9) -0.039(9) -0.070(10) 
F2' 0.050(8) 0.104(11) 0.190(19) 0.007(13) 0.040(11) 0.007(9) 
F3' 0.129(13) 0.046(6) 0.069(8) 0.002(6) 0.000(9) -0.012(8) 
F4' 0.130(16) 0.052(8) 0.077(11) 0.032(8) 0.054(11) 0.022(9) 
B2 0.034(4) 0.044(5) 0.034(4) 0.012(3) -0.007(4) -0.003(4) 
F5 0.043(5) 0.060(6) 0.073(7) 0.009(5) 0.012(6) 0.023(6) 
F6 0.107(11) 0.048(7) 0.046(6) 0.015(5) -0.037(7) -0.038(8) 
F7 0.053(7) 0.064(8) 0.074(9) 0.006(7) 0.001(7) -0.016(7) 
F5' 0.034(6) 0.096(13) 0.24(2) 0.081(15) 0.005(10) 0.002(8) 
F6' 0.114(11) 0.065(8) 0.033(5) 0.002(5) 0.003(6) 0.010(8) 
F7' 0.080(10) 0.032(6) 0.118(12) -0.020(6) -0.029(8) 0.004(6) 
F8 0.081(4) 0.071(3) 0.046(3) 0.008(2) -0.005(3) 0.034(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 N14 2.026(6) . y 
Cu1 N44 2.044(6) . y 
Cu1 N4 2.064(6) . y 
Cu1 N1 2.074(5) . y 
Cu1 N7 2.257(6) . y 
N1 C2 1.487(11) . ? 
N1 C9 1.492(10) . ? 
N1 C11 1.511(10) . ? 
N4 C5 1.490(8) . ? 
N4 C41 1.492(9) . ? 
N4 C3 1.502(10) . ? 
N7 C8 1.457(11) . ? 
N7 C71 1.468(9) . ? 
N7 C6 1.479(9) . ? 
N14 C13 1.483(9) . ? 
N44 C43 1.487(10) . ? 
C2 C3 1.489(12) . ? 
C5 C6 1.493(10) . ? 
C8 C9 1.508(12) . ? 
C11 C12 1.515(12) . ? 
C12 C13 1.518(13) . ? 
C41 C42 1.495(13) . ? 
C42 C43 1.501(13) . ? 
B1 F4 1.328(8) . ? 
B1 F2' 1.338(8) . ? 
B1 F1' 1.343(8) . ? 
B1 F3 1.351(8) . ? 
B1 F1 1.376(8) . ? 
B1 F3' 1.379(8) . ? 
B1 F4' 1.381(9) . ? 
B1 F2 1.386(8) . ? 
B2 F6 1.334(8) . ? 
B2 F7' 1.341(8) . ? 
B2 F7 1.347(8) . ? 
B2 F5' 1.347(9) . ? 
B2 F8 1.357(7) . ? 
B2 F6' 1.411(8) . ? 
B2 F5 1.429(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 
N14 Cu1 N44 89.4(3) . . y 
N14 Cu1 N4 171.0(2) . . y 
N44 Cu1 N4 94.1(3) . . y 
N14 Cu1 N1 90.6(3) . . y 
N44 Cu1 N1 175.1(3) . . y 
N4 Cu1 N1 85.2(3) . . y 
N14 Cu1 N7 103.6(2) . . y 
N44 Cu1 N7 102.9(3) . . y 
N4 Cu1 N7 83.8(2) . . y 
N1 Cu1 N7 81.9(2) . . y 
C2 N1 C9 109.5(6) . . ? 
C2 N1 C11 108.5(6) . . ? 
C9 N1 C11 109.8(6) . . ? 
C2 N1 Cu1 108.7(5) . . ? 
C9 N1 Cu1 106.0(5) . . ? 
C11 N1 Cu1 114.3(4) . . ? 
C5 N4 C41 110.6(6) . . ? 
C5 N4 C3 111.2(6) . . ? 
C41 N4 C3 107.2(6) . . ? 
C5 N4 Cu1 109.5(4) . . ? 
C41 N4 Cu1 115.9(5) . . ? 
C3 N4 Cu1 102.2(4) . . ? 
C8 N7 C71 111.1(7) . . ? 
C8 N7 C6 112.4(7) . . ? 
C71 N7 C6 110.0(6) . . ? 
C8 N7 Cu1 107.0(5) . . ? 
C71 N7 Cu1 115.7(4) . . ? 
C6 N7 Cu1 100.2(4) . . ? 
C13 N14 Cu1 116.0(5) . . ? 
C43 N44 Cu1 121.6(5) . . ? 
N1 C2 C3 110.8(7) . . ? 
C2 C3 N4 111.5(6) . . ? 
N4 C5 C6 114.8(6) . . ? 
N7 C6 C5 112.5(6) . . ? 
N7 C8 C9 112.2(7) . . ? 
N1 C9 C8 111.9(7) . . ? 
N1 C11 C12 115.6(7) . . ? 
C11 C12 C13 114.7(7) . . ? 
N14 C13 C12 110.0(7) . . ? 
N4 C41 C42 115.1(6) . . ? 
C41 C42 C43 113.7(7) . . ? 
N44 C43 C42 112.1(7) . . ? 
F4 B1 F2' 90.0(11) . . ? 
F4 B1 F1' 138.5(9) . . ? 
F2' B1 F1' 112.4(8) . . ? 
F4 B1 F3 113.2(8) . . ? 
F2' B1 F3 152.9(9) . . ? 
F1' B1 F3 59.3(8) . . ? 
F4 B1 F1 111.4(8) . . ? 
F2' B1 F1 47.5(7) . . ? 
F1' B1 F1 109.3(8) . . ? 
F3 B1 F1 108.2(7) . . ? 
F4 B1 F3' 93.4(9) . . ? 
F2' B1 F3' 109.8(8) . . ? 
F1' B1 F3' 109.6(8) . . ? 
F3 B1 F3' 57.4(8) . . ? 
F1 B1 F3' 66.9(8) . . ? 
F4 B1 F4' 30.1(10) . . ? 
F2' B1 F4' 109.5(8) . . ? 
F1' B1 F4' 108.6(8) . . ? 
F3 B1 F4' 97.4(10) . . ? 
F1 B1 F4' 141.4(9) . . ? 
F3' B1 F4' 106.8(7) . . ? 
F4 B1 F2 110.5(8) . . ? 
F2' B1 F2 74.8(9) . . ? 
F1' B1 F2 49.4(8) . . ? 
F3 B1 F2 107.5(8) . . ? 
F1 B1 F2 105.7(7) . . ? 
F3' B1 F2 155.8(8) . . ? 
F4' B1 F2 93.1(10) . . ? 
F6 B2 F7' 124.9(9) . . ? 
F6 B2 F7 111.7(7) . . ? 
F7' B2 F7 35.9(6) . . ? 
F6 B2 F5' 52.8(8) . . ? 
F7' B2 F5' 111.8(8) . . ? 
F7 B2 F5' 134.7(9) . . ? 
F6 B2 F8 115.3(6) . . ? 
F7' B2 F8 118.9(8) . . ? 
F7 B2 F8 113.0(7) . . ? 
F5' B2 F8 111.6(9) . . ? 
F6 B2 F6' 53.9(7) . . ? 
F7' B2 F6' 106.6(7) . . ? 
F7 B2 F6' 73.1(7) . . ? 
F5' B2 F6' 106.7(8) . . ? 
F8 B2 F6' 99.7(7) . . ? 
F6 B2 F5 107.0(7) . . ? 
F7' B2 F5 69.5(7) . . ? 
F7 B2 F5 105.2(6) . . ? 
F5' B2 F5 56.2(8) . . ? 
F8 B2 F5 103.5(5) . . ? 
F6' B2 F5 155.2(8) . . ? 
 
loop_ 
 _geom_torsion_atom_site_label_1 
 _geom_torsion_atom_site_label_2 
 _geom_torsion_atom_site_label_3 
 _geom_torsion_atom_site_label_4 
 _geom_torsion 
 _geom_torsion_site_symmetry_1 
 _geom_torsion_site_symmetry_2 
 _geom_torsion_site_symmetry_3 
 _geom_torsion_site_symmetry_4 
 _geom_torsion_publ_flag 
N14 Cu1 N1 C2 165.9(5) . . . . ? 
N44 Cu1 N1 C2 76(3) . . . . ? 
N4 Cu1 N1 C2 -6.1(5) . . . . ? 
N7 Cu1 N1 C2 -90.5(5) . . . . ? 
N14 Cu1 N1 C9 -76.4(5) . . . . ? 
N44 Cu1 N1 C9 -166(3) . . . . ? 
N4 Cu1 N1 C9 111.6(5) . . . . ? 
N7 Cu1 N1 C9 27.2(5) . . . . ? 
N14 Cu1 N1 C11 44.6(6) . . . . ? 
N44 Cu1 N1 C11 -45(3) . . . . ? 
N4 Cu1 N1 C11 -127.4(6) . . . . ? 
N7 Cu1 N1 C11 148.3(6) . . . . ? 
N14 Cu1 N4 C5 -151.5(16) . . . . ? 
N44 Cu1 N4 C5 96.0(5) . . . . ? 
N1 Cu1 N4 C5 -88.9(5) . . . . ? 
N7 Cu1 N4 C5 -6.5(5) . . . . ? 
N14 Cu1 N4 C41 82.5(18) . . . . ? 
N44 Cu1 N4 C41 -29.9(5) . . . . ? 
N1 Cu1 N4 C41 145.2(5) . . . . ? 
N7 Cu1 N4 C41 -132.5(5) . . . . ? 
N14 Cu1 N4 C3 -33.6(19) . . . . ? 
N44 Cu1 N4 C3 -146.1(5) . . . . ? 
N1 Cu1 N4 C3 29.0(5) . . . . ? 
N7 Cu1 N4 C3 111.4(5) . . . . ? 
N14 Cu1 N7 C8 85.3(6) . . . . ? 
N44 Cu1 N7 C8 177.8(5) . . . . ? 
N4 Cu1 N7 C8 -89.5(5) . . . . ? 
N1 Cu1 N7 C8 -3.4(5) . . . . ? 
N14 Cu1 N7 C71 -39.2(6) . . . . ? 
N44 Cu1 N7 C71 53.4(5) . . . . ? 
N4 Cu1 N7 C71 146.1(5) . . . . ? 
N1 Cu1 N7 C71 -127.8(5) . . . . ? 
N14 Cu1 N7 C6 -157.3(5) . . . . ? 
N44 Cu1 N7 C6 -64.8(5) . . . . ? 
N4 Cu1 N7 C6 28.0(5) . . . . ? 
N1 Cu1 N7 C6 114.0(5) . . . . ? 
N44 Cu1 N14 C13 123.1(6) . . . . ? 
N4 Cu1 N14 C13 10(2) . . . . ? 
N1 Cu1 N14 C13 -52.0(5) . . . . ? 
N7 Cu1 N14 C13 -133.8(5) . . . . ? 
N14 Cu1 N44 C43 -142.5(7) . . . . ? 
N4 Cu1 N44 C43 29.1(7) . . . . ? 
N1 Cu1 N44 C43 -53(3) . . . . ? 
N7 Cu1 N44 C43 113.7(7) . . . . ? 
C9 N1 C2 C3 -135.0(7) . . . . ? 
C11 N1 C2 C3 105.1(8) . . . . ? 
Cu1 N1 C2 C3 -19.7(8) . . . . ? 
N1 C2 C3 N4 47.6(10) . . . . ? 
C5 N4 C3 C2 67.7(9) . . . . ? 
C41 N4 C3 C2 -171.3(7) . . . . ? 
Cu1 N4 C3 C2 -49.0(7) . . . . ? 
C41 N4 C5 C6 111.3(8) . . . . ? 
C3 N4 C5 C6 -129.8(8) . . . . ? 
Cu1 N4 C5 C6 -17.6(9) . . . . ? 
C8 N7 C6 C5 68.0(9) . . . . ? 
C71 N7 C6 C5 -167.6(7) . . . . ? 
Cu1 N7 C6 C5 -45.3(7) . . . . ? 
N4 C5 C6 N7 46.1(10) . . . . ? 
C71 N7 C8 C9 105.4(8) . . . . ? 
C6 N7 C8 C9 -130.9(7) . . . . ? 
Cu1 N7 C8 C9 -21.8(9) . . . . ? 
C2 N1 C9 C8 68.3(9) . . . . ? 
C11 N1 C9 C8 -172.6(7) . . . . ? 
Cu1 N1 C9 C8 -48.7(8) . . . . ? 
N7 C8 C9 N1 48.3(10) . . . . ? 
C2 N1 C11 C12 -177.4(7) . . . . ? 
C9 N1 C11 C12 62.9(9) . . . . ? 
Cu1 N1 C11 C12 -56.1(8) . . . . ? 
N1 C11 C12 C13 63.6(10) . . . . ? 
Cu1 N14 C13 C12 67.0(8) . . . . ? 
C11 C12 C13 N14 -67.0(9) . . . . ? 
C5 N4 C41 C42 -71.0(9) . . . . ? 
C3 N4 C41 C42 167.6(7) . . . . ? 
Cu1 N4 C41 C42 54.3(8) . . . . ? 
N4 C41 C42 C43 -73.4(9) . . . . ? 
Cu1 N44 C43 C42 -48.6(10) . . . . ? 
C41 C42 C43 N44 67.3(9) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.987 
_diffrn_reflns_theta_full              25.02 
_diffrn_measured_fraction_theta_full   0.987 
_refine_diff_density_max    0.430 
_refine_diff_density_min   -0.343 
_refine_diff_density_rms    0.063