data_07173c 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             [(L-mOMe)Cu(BF)] 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C34 H35 Cu N2 O4' 
_chemical_formula_sum 
 'C34 H35 Cu N2 O4' 
_chemical_formula_weight          599.18 
 
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' 
 'O'  'O'   0.0106   0.0060 
 '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                    10.1018(11) 
_cell_length_b                    11.7821(13) 
_cell_length_c                    12.8840(14) 
_cell_angle_alpha                 86.043(2) 
_cell_angle_beta                  73.753(2) 
_cell_angle_gamma                 88.886(2) 
_cell_volume                      1468.7(3) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     2956
_cell_measurement_theta_min       2.28 
_cell_measurement_theta_max       25.01 
 
_exptl_crystal_description        block
_exptl_crystal_colour             brown 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.28
_exptl_crystal_size_min           0.27
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.355 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              628 
_exptl_absorpt_coefficient_mu     0.785 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.737
_exptl_absorpt_correction_T_max   0.809
_exptl_absorpt_process_details    'SADABS,R.Blessing,1995' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'normal-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Siemens SMART Platform CCD' 
_diffrn_measurement_method        'area detector,omega scans per phi' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             14194 
_diffrn_reflns_av_R_equivalents   0.0376 
_diffrn_reflns_av_sigmaI/netI     0.0454 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -15 
_diffrn_reflns_limit_l_max        15 
_diffrn_reflns_theta_min          1.65 
_diffrn_reflns_theta_max          25.06 
_reflns_number_total              5179 
_reflns_number_gt                 4047 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART,Bruker' 
_computing_cell_refinement        'SAINT,Bruker' 
_computing_data_reduction         'SAINT,Bruker'  
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL,Bruker' 
_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^)+(0.0649P)^2^+0.2760P] 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          5179 
_refine_ls_number_parameters      375 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0644 
_refine_ls_R_factor_gt            0.0451 
_refine_ls_wR_factor_ref          0.1143 
_refine_ls_wR_factor_gt           0.1067 
_refine_ls_goodness_of_fit_ref    1.061 
_refine_ls_restrained_S_all       1.061 
_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 
Cu1 Cu 0.59940(3) 0.52033(3) 0.73622(3) 0.02875(13) Uani 1 1 d . . . 
N2 N 0.4461(2) 0.51815(19) 0.66987(17) 0.0229(5) Uani 1 1 d . . . 
N1 N 0.5713(2) 0.69957(18) 0.71090(17) 0.0238(5) Uani 1 1 d . . . 
O1 O 0.7317(2) 0.46299(17) 0.80633(16) 0.0340(5) Uani 1 1 d . . . 
O3 O 1.0014(2) 0.31922(19) 0.80226(19) 0.0453(6) Uani 1 1 d . . . 
O4 O 0.2841(2) 0.04108(17) 0.82735(18) 0.0427(5) Uani 1 1 d . . . 
C8 C 0.3734(3) 0.1253(2) 0.7706(2) 0.0309(7) Uani 1 1 d . . . 
C19 C 0.8273(3) 0.9260(2) 0.7016(3) 0.0334(7) Uani 1 1 d . . . 
H19A H 0.8999 0.9670 0.6506 0.040 Uiso 1 1 calc R . . 
C2 C 0.2757(3) 0.4344(2) 0.6025(2) 0.0272(6) Uani 1 1 d . . . 
H2A H 0.2345 0.3677 0.5879 0.033 Uiso 1 1 calc R . . 
C15 C 0.6469(3) 0.7867(2) 0.7425(2) 0.0253(6) Uani 1 1 d . . . 
C11 C 0.5704(3) 0.2866(2) 0.6655(2) 0.0286(6) Uani 1 1 d . . . 
H11A H 0.6380 0.3421 0.6304 0.034 Uiso 1 1 calc R . . 
C10 C 0.6098(3) 0.1807(3) 0.6982(2) 0.0339(7) Uani 1 1 d . . . 
H10A H 0.7050 0.1629 0.6843 0.041 Uiso 1 1 calc R . . 
C22 C 0.5747(4) 0.6577(3) 1.0100(3) 0.0473(9) Uani 1 1 d . . . 
H22A H 0.6437 0.6096 0.9637 0.071 Uiso 1 1 calc R . . 
H22B H 0.5037 0.6096 1.0602 0.071 Uiso 1 1 calc R . . 
H22C H 0.6194 0.7035 1.0513 0.071 Uiso 1 1 calc R . . 
C4 C 0.2918(3) 0.6348(2) 0.5982(2) 0.0281(6) Uani 1 1 d . . . 
H4B H 0.2604 0.7087 0.5820 0.034 Uiso 1 1 calc R . . 
C6 C 0.4307(3) 0.3117(2) 0.6843(2) 0.0256(6) Uani 1 1 d . . . 
C9 C 0.5122(3) 0.0997(3) 0.7510(2) 0.0349(7) Uani 1 1 d . . . 
H9A H 0.5403 0.0270 0.7737 0.042 Uiso 1 1 calc R . . 
C34 C 0.9760(3) 0.6236(3) 0.8227(3) 0.0393(8) Uani 1 1 d . . . 
H34A H 0.9039 0.6380 0.7895 0.047 Uiso 1 1 calc R . . 
C16 C 0.6184(3) 0.8036(2) 0.8538(2) 0.0279(6) Uani 1 1 d . . . 
C1 C 0.3836(3) 0.4250(2) 0.6507(2) 0.0240(6) Uani 1 1 d . . . 
C17 C 0.6954(3) 0.8846(2) 0.8851(2) 0.0336(7) Uani 1 1 d . . . 
H17A H 0.6769 0.8981 0.9596 0.040 Uiso 1 1 calc R . . 
C5 C 0.4001(3) 0.6220(2) 0.6439(2) 0.0244(6) Uani 1 1 d . . . 
C21 C 0.5081(3) 0.7367(3) 0.9393(2) 0.0342(7) Uani 1 1 d . . . 
H21A H 0.4592 0.6880 0.9010 0.041 Uiso 1 1 calc R . . 
C32 C 1.1375(3) 0.6920(3) 0.9091(3) 0.0486(9) Uani 1 1 d . . . 
H32A H 1.1761 0.7531 0.9352 0.058 Uiso 1 1 calc R . . 
C18 C 0.7983(3) 0.9459(2) 0.8097(3) 0.0351(7) Uani 1 1 d . . . 
H18A H 0.8489 1.0017 0.8325 0.042 Uiso 1 1 calc R . . 
C24 C 0.7902(3) 0.8265(3) 0.5450(3) 0.0410(8) Uani 1 1 d . . . 
H24A H 0.7204 0.7729 0.5341 0.049 Uiso 1 1 calc R . . 
C14 C 0.4233(4) 0.8384(3) 0.6443(3) 0.0463(9) Uani 1 1 d . . . 
H14A H 0.4831 0.8954 0.6601 0.069 Uiso 1 1 calc R . . 
H14B H 0.3284 0.8488 0.6888 0.069 Uiso 1 1 calc R . . 
H14C H 0.4263 0.8475 0.5674 0.069 Uiso 1 1 calc R . . 
C3 C 0.2291(3) 0.5393(3) 0.5760(2) 0.0302(7) Uani 1 1 d . . . 
H3A H 0.1557 0.5465 0.5433 0.036 Uiso 1 1 calc R . . 
C20 C 0.7526(3) 0.8469(2) 0.6653(2) 0.0289(6) Uani 1 1 d . . . 
C33 C 1.0334(4) 0.7126(3) 0.8598(3) 0.0497(9) Uani 1 1 d . . . 
H33A H 1.0012 0.7880 0.8513 0.060 Uiso 1 1 calc R . . 
C23 C 0.4019(3) 0.8148(3) 1.0074(3) 0.0463(8) Uani 1 1 d . . . 
H23A H 0.3607 0.8636 0.9600 0.069 Uiso 1 1 calc R . . 
H23B H 0.4469 0.8623 1.0471 0.069 Uiso 1 1 calc R . . 
H23C H 0.3296 0.7690 1.0589 0.069 Uiso 1 1 calc R . . 
C30 C 1.1292(3) 0.4933(3) 0.8830(2) 0.0350(7) Uani 1 1 d . . . 
H30A H 1.1627 0.4182 0.8906 0.042 Uiso 1 1 calc R . . 
C27 C 0.8484(3) 0.4462(3) 0.7403(2) 0.0326(7) Uani 1 1 d . . . 
C13 C 0.4721(3) 0.7221(2) 0.6693(2) 0.0264(6) Uani 1 1 d . . . 
C28 C 0.9625(3) 0.4166(3) 0.7948(2) 0.0327(7) Uani 1 1 d . . . 
C29 C 1.0229(3) 0.5136(3) 0.8337(2) 0.0307(7) Uani 1 1 d . . . 
C25 C 0.9310(4) 0.7700(4) 0.5086(3) 0.0661(12) Uani 1 1 d . . . 
H25A H 0.9299 0.6971 0.5504 0.099 Uiso 1 1 calc R . . 
H25B H 1.0013 0.8197 0.5207 0.099 Uiso 1 1 calc R . . 
H25C H 0.9525 0.7569 0.4314 0.099 Uiso 1 1 calc R . . 
O2 O 0.8786(2) 0.4536(2) 0.64136(18) 0.0585(7) Uani 1 1 d . . . 
C31 C 1.1852(3) 0.5828(3) 0.9204(3) 0.0414(8) Uani 1 1 d . . . 
H31A H 1.2570 0.5690 0.9541 0.050 Uiso 1 1 calc R . . 
C7 C 0.3316(3) 0.2301(2) 0.7366(2) 0.0282(6) Uani 1 1 d . . . 
H7A H 0.2362 0.2466 0.7487 0.034 Uiso 1 1 calc R . . 
C26 C 0.7835(5) 0.9366(3) 0.4770(3) 0.0633(11) Uani 1 1 d . . . 
H26A H 0.8042 0.9204 0.4005 0.095 Uiso 1 1 calc R . . 
H26B H 0.8511 0.9908 0.4860 0.095 Uiso 1 1 calc R . . 
H26C H 0.6908 0.9693 0.5007 0.095 Uiso 1 1 calc R . . 
C12 C 0.1414(3) 0.0687(3) 0.8628(3) 0.0506(9) Uani 1 1 d . . . 
H12A H 0.0907 0.0046 0.9081 0.076 Uiso 1 1 calc R . . 
H12B H 0.1061 0.0844 0.7997 0.076 Uiso 1 1 calc R . . 
H12C H 0.1291 0.1362 0.9049 0.076 Uiso 1 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 0.0260(2) 0.0346(2) 0.0275(2) -0.00091(14) -0.01084(15) 0.00211(15) 
N2 0.0222(12) 0.0288(13) 0.0171(11) -0.0023(9) -0.0039(9) -0.0017(10) 
N1 0.0271(13) 0.0239(12) 0.0212(12) -0.0011(9) -0.0076(10) -0.0029(10) 
O1 0.0276(11) 0.0441(12) 0.0321(12) -0.0020(9) -0.0115(9) 0.0041(9) 
O3 0.0369(13) 0.0458(14) 0.0575(15) -0.0060(11) -0.0201(11) 0.0082(11) 
O4 0.0384(13) 0.0338(12) 0.0514(14) 0.0069(10) -0.0073(11) -0.0047(10) 
C8 0.0342(17) 0.0263(15) 0.0330(17) -0.0035(12) -0.0098(13) -0.0049(13) 
C19 0.0275(16) 0.0299(16) 0.0413(18) -0.0006(13) -0.0072(14) -0.0041(13) 
C2 0.0294(15) 0.0316(16) 0.0220(14) -0.0047(12) -0.0085(12) -0.0055(12) 
C15 0.0250(15) 0.0220(14) 0.0311(16) -0.0045(12) -0.0113(12) 0.0033(11) 
C11 0.0291(16) 0.0319(16) 0.0240(15) -0.0062(12) -0.0051(12) -0.0018(12) 
C10 0.0300(16) 0.0379(18) 0.0341(17) -0.0096(14) -0.0080(13) 0.0039(13) 
C22 0.059(2) 0.046(2) 0.0334(18) 0.0053(15) -0.0092(17) -0.0006(17) 
C4 0.0317(16) 0.0316(16) 0.0221(15) 0.0021(12) -0.0102(12) 0.0006(12) 
C6 0.0301(15) 0.0289(15) 0.0193(14) -0.0064(11) -0.0078(12) -0.0014(12) 
C9 0.0422(19) 0.0296(17) 0.0366(17) -0.0046(13) -0.0171(15) 0.0057(14) 
C34 0.0319(17) 0.051(2) 0.0388(19) -0.0052(15) -0.0156(15) 0.0048(15) 
C16 0.0323(16) 0.0275(15) 0.0270(15) -0.0016(12) -0.0131(13) 0.0004(12) 
C1 0.0217(14) 0.0317(15) 0.0165(14) -0.0033(11) -0.0016(11) -0.0024(12) 
C17 0.0379(17) 0.0359(17) 0.0329(17) -0.0061(13) -0.0184(14) 0.0019(14) 
C5 0.0252(15) 0.0303(16) 0.0162(13) -0.0013(11) -0.0032(11) -0.0010(12) 
C21 0.0386(18) 0.0390(17) 0.0261(16) -0.0023(13) -0.0103(14) -0.0081(14) 
C32 0.043(2) 0.055(2) 0.053(2) -0.0150(17) -0.0195(18) -0.0046(17) 
C18 0.0339(17) 0.0293(16) 0.047(2) -0.0073(14) -0.0188(15) -0.0035(13) 
C24 0.0404(18) 0.0452(19) 0.0329(17) -0.0097(14) -0.0001(14) -0.0129(15) 
C14 0.052(2) 0.0320(18) 0.066(2) -0.0038(16) -0.0344(19) 0.0034(15) 
C3 0.0261(15) 0.0432(18) 0.0230(15) -0.0004(13) -0.0100(12) -0.0021(13) 
C20 0.0283(16) 0.0263(15) 0.0311(16) -0.0029(12) -0.0067(13) 0.0006(12) 
C33 0.045(2) 0.045(2) 0.064(2) -0.0108(17) -0.0218(19) 0.0073(16) 
C23 0.042(2) 0.063(2) 0.0353(19) -0.0075(16) -0.0110(16) -0.0027(17) 
C30 0.0256(16) 0.0513(19) 0.0265(16) 0.0013(14) -0.0058(13) 0.0038(14) 
C27 0.0306(17) 0.0366(17) 0.0325(18) -0.0032(13) -0.0115(14) -0.0012(13) 
C13 0.0278(15) 0.0285(15) 0.0224(14) -0.0003(11) -0.0064(12) -0.0001(12) 
C28 0.0228(15) 0.049(2) 0.0238(15) -0.0009(13) -0.0034(12) 0.0030(14) 
C29 0.0220(15) 0.0469(19) 0.0216(15) -0.0013(13) -0.0037(12) 0.0017(13) 
C25 0.053(2) 0.073(3) 0.064(3) -0.031(2) 0.002(2) -0.006(2) 
O2 0.0440(14) 0.108(2) 0.0259(13) -0.0062(13) -0.0131(11) 0.0025(14) 
C31 0.0291(17) 0.062(2) 0.0358(18) -0.0019(16) -0.0131(14) -0.0011(16) 
C7 0.0280(15) 0.0303(16) 0.0280(15) -0.0060(12) -0.0095(13) 0.0009(12) 
C26 0.088(3) 0.068(3) 0.0300(19) 0.0071(18) -0.011(2) -0.023(2) 
C12 0.043(2) 0.050(2) 0.051(2) 0.0116(17) -0.0032(17) -0.0111(17) 
 
_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 O1 1.9010(19) . ? 
Cu1 N2 1.969(2) . ? 
Cu1 N1 2.140(2) . ? 
N2 C1 1.347(3) . ? 
N2 C5 1.354(3) . ? 
N1 C13 1.277(3) . ? 
N1 C15 1.437(3) . ? 
O1 C27 1.268(4) . ? 
O3 C28 1.212(4) . ? 
O4 C8 1.378(3) . ? 
O4 C12 1.424(4) . ? 
C8 C7 1.379(4) . ? 
C8 C9 1.384(4) . ? 
C19 C18 1.376(4) . ? 
C19 C20 1.393(4) . ? 
C19 H19A 0.9500 . ? 
C2 C3 1.369(4) . ? 
C2 C1 1.397(4) . ? 
C2 H2A 0.9500 . ? 
C15 C20 1.403(4) . ? 
C15 C16 1.410(4) . ? 
C11 C10 1.376(4) . ? 
C11 C6 1.393(4) . ? 
C11 H11A 0.9500 . ? 
C10 C9 1.384(4) . ? 
C10 H10A 0.9500 . ? 
C22 C21 1.533(4) . ? 
C22 H22A 0.9800 . ? 
C22 H22B 0.9800 . ? 
C22 H22C 0.9800 . ? 
C4 C5 1.381(4) . ? 
C4 C3 1.386(4) . ? 
C4 H4B 0.9500 . ? 
C6 C7 1.398(4) . ? 
C6 C1 1.485(4) . ? 
C9 H9A 0.9500 . ? 
C34 C33 1.383(4) . ? 
C34 C29 1.383(4) . ? 
C34 H34A 0.9500 . ? 
C16 C17 1.391(4) . ? 
C16 C21 1.518(4) . ? 
C17 C18 1.383(4) . ? 
C17 H17A 0.9500 . ? 
C5 C13 1.499(4) . ? 
C21 C23 1.522(4) . ? 
C21 H21A 1.0000 . ? 
C32 C31 1.377(5) . ? 
C32 C33 1.383(5) . ? 
C32 H32A 0.9500 . ? 
C18 H18A 0.9500 . ? 
C24 C25 1.523(5) . ? 
C24 C20 1.524(4) . ? 
C24 C26 1.527(5) . ? 
C24 H24A 1.0000 . ? 
C14 C13 1.493(4) . ? 
C14 H14A 0.9800 . ? 
C14 H14B 0.9800 . ? 
C14 H14C 0.9800 . ? 
C3 H3A 0.9500 . ? 
C33 H33A 0.9500 . ? 
C23 H23A 0.9800 . ? 
C23 H23B 0.9800 . ? 
C23 H23C 0.9800 . ? 
C30 C31 1.382(4) . ? 
C30 C29 1.401(4) . ? 
C30 H30A 0.9500 . ? 
C27 O2 1.222(4) . ? 
C27 C28 1.532(4) . ? 
C28 C29 1.486(4) . ? 
C25 H25A 0.9800 . ? 
C25 H25B 0.9800 . ? 
C25 H25C 0.9800 . ? 
C31 H31A 0.9500 . ? 
C7 H7A 0.9500 . ? 
C26 H26A 0.9800 . ? 
C26 H26B 0.9800 . ? 
C26 H26C 0.9800 . ? 
C12 H12A 0.9800 . ? 
C12 H12B 0.9800 . ? 
C12 H12C 0.9800 . ? 
 
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 
O1 Cu1 N2 158.31(9) . . ? 
O1 Cu1 N1 120.90(9) . . ? 
N2 Cu1 N1 80.62(9) . . ? 
C1 N2 C5 118.7(2) . . ? 
C1 N2 Cu1 126.35(18) . . ? 
C5 N2 Cu1 114.91(17) . . ? 
C13 N1 C15 122.5(2) . . ? 
C13 N1 Cu1 112.06(17) . . ? 
C15 N1 Cu1 125.33(16) . . ? 
C27 O1 Cu1 112.65(18) . . ? 
C8 O4 C12 117.6(2) . . ? 
O4 C8 C7 123.9(3) . . ? 
O4 C8 C9 115.4(3) . . ? 
C7 C8 C9 120.6(3) . . ? 
C18 C19 C20 121.4(3) . . ? 
C18 C19 H19A 119.3 . . ? 
C20 C19 H19A 119.3 . . ? 
C3 C2 C1 120.3(3) . . ? 
C3 C2 H2A 119.8 . . ? 
C1 C2 H2A 119.8 . . ? 
C20 C15 C16 121.3(2) . . ? 
C20 C15 N1 120.7(2) . . ? 
C16 C15 N1 117.9(2) . . ? 
C10 C11 C6 119.5(3) . . ? 
C10 C11 H11A 120.2 . . ? 
C6 C11 H11A 120.2 . . ? 
C11 C10 C9 120.7(3) . . ? 
C11 C10 H10A 119.6 . . ? 
C9 C10 H10A 119.6 . . ? 
C21 C22 H22A 109.5 . . ? 
C21 C22 H22B 109.5 . . ? 
H22A C22 H22B 109.5 . . ? 
C21 C22 H22C 109.5 . . ? 
H22A C22 H22C 109.5 . . ? 
H22B C22 H22C 109.5 . . ? 
C5 C4 C3 119.6(3) . . ? 
C5 C4 H4B 120.2 . . ? 
C3 C4 H4B 120.2 . . ? 
C11 C6 C7 120.1(3) . . ? 
C11 C6 C1 121.3(2) . . ? 
C7 C6 C1 118.6(2) . . ? 
C8 C9 C10 119.6(3) . . ? 
C8 C9 H9A 120.2 . . ? 
C10 C9 H9A 120.2 . . ? 
C33 C34 C29 120.4(3) . . ? 
C33 C34 H34A 119.8 . . ? 
C29 C34 H34A 119.8 . . ? 
C17 C16 C15 118.0(3) . . ? 
C17 C16 C21 119.7(2) . . ? 
C15 C16 C21 122.3(2) . . ? 
N2 C1 C2 121.0(2) . . ? 
N2 C1 C6 118.2(2) . . ? 
C2 C1 C6 120.8(2) . . ? 
C18 C17 C16 121.3(3) . . ? 
C18 C17 H17A 119.4 . . ? 
C16 C17 H17A 119.4 . . ? 
N2 C5 C4 121.9(2) . . ? 
N2 C5 C13 116.0(2) . . ? 
C4 C5 C13 122.0(2) . . ? 
C16 C21 C23 111.6(3) . . ? 
C16 C21 C22 110.1(3) . . ? 
C23 C21 C22 111.5(3) . . ? 
C16 C21 H21A 107.8 . . ? 
C23 C21 H21A 107.8 . . ? 
C22 C21 H21A 107.8 . . ? 
C31 C32 C33 120.0(3) . . ? 
C31 C32 H32A 120.0 . . ? 
C33 C32 H32A 120.0 . . ? 
C19 C18 C17 119.9(3) . . ? 
C19 C18 H18A 120.1 . . ? 
C17 C18 H18A 120.1 . . ? 
C25 C24 C20 110.9(3) . . ? 
C25 C24 C26 111.5(3) . . ? 
C20 C24 C26 111.3(3) . . ? 
C25 C24 H24A 107.7 . . ? 
C20 C24 H24A 107.7 . . ? 
C26 C24 H24A 107.7 . . ? 
C13 C14 H14A 109.5 . . ? 
C13 C14 H14B 109.5 . . ? 
H14A C14 H14B 109.5 . . ? 
C13 C14 H14C 109.5 . . ? 
H14A C14 H14C 109.5 . . ? 
H14B C14 H14C 109.5 . . ? 
C2 C3 C4 118.3(3) . . ? 
C2 C3 H3A 120.8 . . ? 
C4 C3 H3A 120.8 . . ? 
C19 C20 C15 118.1(3) . . ? 
C19 C20 C24 119.4(3) . . ? 
C15 C20 C24 122.5(2) . . ? 
C32 C33 C34 120.1(3) . . ? 
C32 C33 H33A 119.9 . . ? 
C34 C33 H33A 119.9 . . ? 
C21 C23 H23A 109.5 . . ? 
C21 C23 H23B 109.5 . . ? 
H23A C23 H23B 109.5 . . ? 
C21 C23 H23C 109.5 . . ? 
H23A C23 H23C 109.5 . . ? 
H23B C23 H23C 109.5 . . ? 
C31 C30 C29 119.9(3) . . ? 
C31 C30 H30A 120.1 . . ? 
C29 C30 H30A 120.1 . . ? 
O2 C27 O1 127.7(3) . . ? 
O2 C27 C28 118.4(3) . . ? 
O1 C27 C28 113.9(2) . . ? 
N1 C13 C14 125.6(3) . . ? 
N1 C13 C5 116.3(2) . . ? 
C14 C13 C5 118.1(2) . . ? 
O3 C28 C29 123.3(3) . . ? 
O3 C28 C27 120.5(3) . . ? 
C29 C28 C27 116.2(2) . . ? 
C34 C29 C30 119.3(3) . . ? 
C34 C29 C28 121.3(3) . . ? 
C30 C29 C28 119.4(3) . . ? 
C24 C25 H25A 109.5 . . ? 
C24 C25 H25B 109.5 . . ? 
H25A C25 H25B 109.5 . . ? 
C24 C25 H25C 109.5 . . ? 
H25A C25 H25C 109.5 . . ? 
H25B C25 H25C 109.5 . . ? 
C32 C31 C30 120.3(3) . . ? 
C32 C31 H31A 119.8 . . ? 
C30 C31 H31A 119.8 . . ? 
C8 C7 C6 119.4(3) . . ? 
C8 C7 H7A 120.3 . . ? 
C6 C7 H7A 120.3 . . ? 
C24 C26 H26A 109.5 . . ? 
C24 C26 H26B 109.5 . . ? 
H26A C26 H26B 109.5 . . ? 
C24 C26 H26C 109.5 . . ? 
H26A C26 H26C 109.5 . . ? 
H26B C26 H26C 109.5 . . ? 
O4 C12 H12A 109.5 . . ? 
O4 C12 H12B 109.5 . . ? 
H12A C12 H12B 109.5 . . ? 
O4 C12 H12C 109.5 . . ? 
H12A C12 H12C 109.5 . . ? 
H12B C12 H12C 109.5 . . ? 
 
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 
O1 Cu1 N2 C1 -6.2(4) . . . . ? 
N1 Cu1 N2 C1 -179.4(2) . . . . ? 
O1 Cu1 N2 C5 172.5(2) . . . . ? 
N1 Cu1 N2 C5 -0.69(18) . . . . ? 
O1 Cu1 N1 C13 -175.65(17) . . . . ? 
N2 Cu1 N1 C13 1.43(18) . . . . ? 
O1 Cu1 N1 C15 0.5(2) . . . . ? 
N2 Cu1 N1 C15 177.5(2) . . . . ? 
N2 Cu1 O1 C27 96.5(3) . . . . ? 
N1 Cu1 O1 C27 -91.3(2) . . . . ? 
C12 O4 C8 C7 -7.0(4) . . . . ? 
C12 O4 C8 C9 171.4(3) . . . . ? 
C13 N1 C15 C20 -80.8(3) . . . . ? 
Cu1 N1 C15 C20 103.5(3) . . . . ? 
C13 N1 C15 C16 103.9(3) . . . . ? 
Cu1 N1 C15 C16 -71.9(3) . . . . ? 
C6 C11 C10 C9 -1.1(4) . . . . ? 
C10 C11 C6 C7 0.4(4) . . . . ? 
C10 C11 C6 C1 179.8(2) . . . . ? 
O4 C8 C9 C10 -177.6(3) . . . . ? 
C7 C8 C9 C10 0.9(4) . . . . ? 
C11 C10 C9 C8 0.4(4) . . . . ? 
C20 C15 C16 C17 2.0(4) . . . . ? 
N1 C15 C16 C17 177.4(2) . . . . ? 
C20 C15 C16 C21 -177.8(3) . . . . ? 
N1 C15 C16 C21 -2.4(4) . . . . ? 
C5 N2 C1 C2 1.6(4) . . . . ? 
Cu1 N2 C1 C2 -179.70(19) . . . . ? 
C5 N2 C1 C6 -177.2(2) . . . . ? 
Cu1 N2 C1 C6 1.5(3) . . . . ? 
C3 C2 C1 N2 -1.6(4) . . . . ? 
C3 C2 C1 C6 177.2(3) . . . . ? 
C11 C6 C1 N2 -43.6(4) . . . . ? 
C7 C6 C1 N2 135.8(3) . . . . ? 
C11 C6 C1 C2 137.6(3) . . . . ? 
C7 C6 C1 C2 -43.0(4) . . . . ? 
C15 C16 C17 C18 -0.9(4) . . . . ? 
C21 C16 C17 C18 178.9(3) . . . . ? 
C1 N2 C5 C4 -0.2(4) . . . . ? 
Cu1 N2 C5 C4 -179.0(2) . . . . ? 
C1 N2 C5 C13 178.8(2) . . . . ? 
Cu1 N2 C5 C13 0.0(3) . . . . ? 
C3 C4 C5 N2 -1.2(4) . . . . ? 
C3 C4 C5 C13 179.8(2) . . . . ? 
C17 C16 C21 C23 57.0(3) . . . . ? 
C15 C16 C21 C23 -123.1(3) . . . . ? 
C17 C16 C21 C22 -67.3(3) . . . . ? 
C15 C16 C21 C22 112.5(3) . . . . ? 
C20 C19 C18 C17 1.7(4) . . . . ? 
C16 C17 C18 C19 -0.9(4) . . . . ? 
C1 C2 C3 C4 0.1(4) . . . . ? 
C5 C4 C3 C2 1.2(4) . . . . ? 
C18 C19 C20 C15 -0.6(4) . . . . ? 
C18 C19 C20 C24 -179.0(3) . . . . ? 
C16 C15 C20 C19 -1.3(4) . . . . ? 
N1 C15 C20 C19 -176.5(2) . . . . ? 
C16 C15 C20 C24 177.1(3) . . . . ? 
N1 C15 C20 C24 1.9(4) . . . . ? 
C25 C24 C20 C19 67.6(4) . . . . ? 
C26 C24 C20 C19 -57.2(4) . . . . ? 
C25 C24 C20 C15 -110.8(3) . . . . ? 
C26 C24 C20 C15 124.5(3) . . . . ? 
C31 C32 C33 C34 0.7(5) . . . . ? 
C29 C34 C33 C32 -0.6(5) . . . . ? 
Cu1 O1 C27 O2 -6.6(4) . . . . ? 
Cu1 O1 C27 C28 171.62(19) . . . . ? 
C15 N1 C13 C14 2.0(4) . . . . ? 
Cu1 N1 C13 C14 178.3(2) . . . . ? 
C15 N1 C13 C5 -178.1(2) . . . . ? 
Cu1 N1 C13 C5 -1.8(3) . . . . ? 
N2 C5 C13 N1 1.3(4) . . . . ? 
C4 C5 C13 N1 -179.7(2) . . . . ? 
N2 C5 C13 C14 -178.7(3) . . . . ? 
C4 C5 C13 C14 0.3(4) . . . . ? 
O2 C27 C28 O3 -78.8(4) . . . . ? 
O1 C27 C28 O3 102.9(3) . . . . ? 
O2 C27 C28 C29 99.5(3) . . . . ? 
O1 C27 C28 C29 -78.9(3) . . . . ? 
C33 C34 C29 C30 0.1(5) . . . . ? 
C33 C34 C29 C28 179.8(3) . . . . ? 
C31 C30 C29 C34 0.4(4) . . . . ? 
C31 C30 C29 C28 -179.4(3) . . . . ? 
O3 C28 C29 C34 179.4(3) . . . . ? 
C27 C28 C29 C34 1.2(4) . . . . ? 
O3 C28 C29 C30 -0.8(4) . . . . ? 
C27 C28 C29 C30 -179.0(2) . . . . ? 
C33 C32 C31 C30 -0.2(5) . . . . ? 
C29 C30 C31 C32 -0.3(5) . . . . ? 
O4 C8 C7 C6 176.8(3) . . . . ? 
C9 C8 C7 C6 -1.5(4) . . . . ? 
C11 C6 C7 C8 0.9(4) . . . . ? 
C1 C6 C7 C8 -178.5(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              25.06 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.017 
_refine_diff_density_min   -0.627 
_refine_diff_density_rms    0.084