 
data_rb1685 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C32 H34 Cu N4 O6' 
_chemical_formula_weight          634.17 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'C'  'C'   0.0181   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'N'  'N'   0.0311   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'  -1.9646   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            orthorhombic 
_symmetry_space_group_name_H-M    P212121 
_symmetry_int_tables_number       19
_chemical_absolute_configuration  .
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x+1/2, -y, z+1/2' 
 'x+1/2, -y+1/2, -z' 
 '-x, y+1/2, -z+1/2' 
 
_cell_length_a                    32.848(2) 
_cell_length_b                    9.4827(2) 
_cell_length_c                    9.8663(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      3073.2(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     153(2) 
_cell_measurement_reflns_used     3179
_cell_measurement_theta_min       6.61 
_cell_measurement_theta_max       72.12
 
_exptl_crystal_description        prism 
_exptl_crystal_colour             'purple' 
_exptl_crystal_size_max           0.13 
_exptl_crystal_size_mid           0.08 
_exptl_crystal_size_min           0.06 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.371 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1324 
_exptl_absorpt_coefficient_mu     1.417 
_exptl_absorpt_correction_type    multi-scan   
_exptl_absorpt_correction_T_min   0.8372 
_exptl_absorpt_correction_T_max   0.9198 
_exptl_absorpt_process_details    'CrystalClear Expert 2.1 43b(Rigaku, 2013)'
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       153(2) 
_diffrn_radiation_wavelength      1.54187 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'micro-focus rotating anode' 
_diffrn_radiation_monochromator   'confocal' 
_diffrn_measurement_device_type   'Rigaku RAXIS Rapid' 
_diffrn_measurement_method        ω-scans 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             35215 
_diffrn_reflns_av_R_equivalents   0.0366 
_diffrn_reflns_av_sigmaI/netI     0.0267 
_diffrn_reflns_limit_h_min        -39 
_diffrn_reflns_limit_h_max        40 
_diffrn_reflns_limit_k_min        -11 
_diffrn_reflns_limit_k_max        11 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        9 
_diffrn_reflns_theta_min          6.61 
_diffrn_reflns_theta_max          72.12 
_reflns_number_total              3396 
_reflns_number_gt                 3179 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear Expert 2.1 43b(Rigaku, 2013)'
_computing_cell_refinement        'CrystalClear Expert 2.1 43b(Rigaku, 2013)'
_computing_data_reduction         'CrystalClear Expert 2.1 43b(Rigaku, 2013)'
_computing_structure_solution     'SHELXS (Sheldrick, 2008)' 
_computing_structure_refinement   'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0919P)²+4.3364P] where P=(Fo²+2Fc²)/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          3396 
_refine_ls_number_parameters      388 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0595 
_refine_ls_R_factor_gt            0.0553 
_refine_ls_wR_factor_ref          0.1566 
_refine_ls_wR_factor_gt           0.1516 
_refine_ls_goodness_of_fit_ref    1.088 
_refine_ls_restrained_S_all       1.088 
_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 
O3 O -0.04832(10) 0.7296(4) -0.2806(4) 0.0308(8) Uani 1 1 d . . . 
C60 C -0.24163(14) 0.4801(6) -0.5708(5) 0.0321(11) Uani 1 1 d . . . 
H60 H -0.2278 0.5428 -0.5148 0.039 Uiso 1 1 calc R . . 
C61 C -0.28349(15) 0.4620(6) -0.5560(6) 0.0352(12) Uani 1 1 d . . . 
H61 H -0.2976 0.5136 -0.4911 0.042 Uiso 1 1 calc R . . 
C62 C -0.30409(16) 0.3675(7) -0.6377(7) 0.0393(14) Uani 1 1 d . . . 
H62 H -0.3320 0.3556 -0.6274 0.047 Uiso 1 1 calc R . . 
C64 C -0.24185(16) 0.3098(6) -0.7512(6) 0.0355(12) Uani 1 1 d . . . 
H64 H -0.2281 0.2591 -0.8177 0.043 Uiso 1 1 calc R . . 
C63 C -0.28361(17) 0.2915(7) -0.7336(7) 0.0410(14) Uani 1 1 d . . . 
H63 H -0.2976 0.2271 -0.7873 0.049 Uiso 1 1 calc R . . 
Cu2 Cu 0.00962(2) 0.52107(8) 0.01782(8) 0.0285(2) Uani 1 1 d . . . 
O4 O -0.33819(10) 0.9008(5) -0.8170(4) 0.0350(9) Uani 1 1 d . . . 
C003 C -0.10078(14) 0.5825(5) -0.3699(5) 0.0249(10) Uani 1 1 d . . . 
O6 O -0.45327(11) 1.1821(4) -0.2825(4) 0.0351(9) Uani 1 1 d . . . 
O5 O -0.44093(11) 0.9749(5) -0.1820(4) 0.0370(9) Uani 1 1 d . . . 
N4 N 0.00195(12) 0.3117(4) 0.0274(5) 0.0288(9) Uani 1 1 d . . . 
H4A H 0.0086 0.2723 -0.0526 0.035 Uiso 1 1 calc R . . 
H4B H 0.0183 0.2752 0.0916 0.035 Uiso 1 1 calc R . . 
N1 N 0.05737(12) 0.5201(5) -0.1124(4) 0.0292(9) Uani 1 1 d . . . 
H1A H 0.0809 0.5138 -0.0660 0.035 Uiso 1 1 calc R . . 
H1B H 0.0556 0.4454 -0.1684 0.035 Uiso 1 1 calc R . . 
O1 O -0.16126(10) 0.4112(5) -0.8038(4) 0.0357(9) Uani 1 1 d . . . 
N6 N -0.04449(12) 0.5258(5) 0.1178(4) 0.0279(9) Uani 1 1 d . . . 
H6A H -0.0430 0.5871 0.1873 0.034 Uiso 1 1 calc R . . 
H6B H -0.0643 0.5551 0.0612 0.034 Uiso 1 1 calc R . . 
O2 O -0.07769(15) 0.5714(5) -0.1457(4) 0.0502(12) Uani 1 1 d . . . 
C011 C -0.32298(14) 0.9131(6) -0.7041(5) 0.0280(10) Uani 1 1 d . . . 
C012 C -0.09892(13) 0.6430(5) -0.4991(5) 0.0263(11) Uani 1 1 d . . . 
H012 H -0.0813 0.7179 -0.5149 0.032 Uiso 1 1 calc R . . 
N5 N 0.00507(12) 0.7257(4) -0.0345(5) 0.0281(9) Uani 1 1 d . . . 
H5A H -0.0158 0.7377 -0.0923 0.034 Uiso 1 1 calc R . . 
H5B H 0.0004 0.7785 0.0397 0.034 Uiso 1 1 calc R . . 
C014 C -0.40141(13) 1.1105(5) -0.4978(5) 0.0262(10) Uani 1 1 d . . . 
H014 H -0.4180 1.1893 -0.5074 0.031 Uiso 1 1 calc R . . 
C015 C -0.15325(14) 0.4252(6) -0.4507(5) 0.0286(11) Uani 1 1 d . . . 
H015 H -0.1719 0.3536 -0.4337 0.034 Uiso 1 1 calc R . . 
C016 C -0.12293(14) 0.5930(6) -0.6034(6) 0.0287(11) Uani 1 1 d . . . 
H016 H -0.1206 0.6314 -0.6898 0.034 Uiso 1 1 calc R . . 
C017 C 0.05651(15) 0.6515(6) -0.1911(6) 0.0343(12) Uani 1 1 d . . . 
H01A H 0.0376 0.6425 -0.2662 0.041 Uiso 1 1 calc R . . 
H01B H 0.0833 0.6711 -0.2276 0.041 Uiso 1 1 calc R . . 
C018 C -0.12793(13) 0.4721(6) -0.3475(5) 0.0275(10) Uani 1 1 d . . . 
H018 H -0.1291 0.4294 -0.2627 0.033 Uiso 1 1 calc R . . 
C019 C -0.25580(15) 0.8176(6) -0.7801(6) 0.0328(12) Uani 1 1 d . . . 
H019 H -0.2689 0.7755 -0.8533 0.039 Uiso 1 1 calc R . . 
C020 C -0.37536(14) 1.0715(6) -0.6036(5) 0.0262(10) Uani 1 1 d . . . 
H020 H -0.3755 1.1216 -0.6846 0.031 Uiso 1 1 calc R . . 
C021 C -0.37647(14) 0.9188(6) -0.3638(5) 0.0276(10) Uani 1 1 d . . . 
H021 H -0.3771 0.8664 -0.2842 0.033 Uiso 1 1 calc R . . 
C022 C -0.27865(14) 0.8908(5) -0.6829(6) 0.0275(11) Uani 1 1 d . . . 
C023 C -0.22055(14) 0.4047(5) -0.6687(6) 0.0283(11) Uani 1 1 d . . . 
C024 C -0.19432(15) 0.8713(6) -0.6604(6) 0.0355(13) Uani 1 1 d . . . 
H024 H -0.1661 0.8664 -0.6537 0.043 Uiso 1 1 calc R . . 
C025 C -0.34949(14) 0.8826(6) -0.4656(6) 0.0290(11) Uani 1 1 d . . . 
H025 H -0.3315 0.8080 -0.4528 0.035 Uiso 1 1 calc R . . 
C026 C -0.34907(13) 0.9570(5) -0.5867(5) 0.0257(10) Uani 1 1 d . . . 
C027 C 0.04334(16) 0.7698(6) -0.0993(7) 0.0364(13) Uani 1 1 d . . . 
H02A H 0.0640 0.7878 -0.0312 0.044 Uiso 1 1 calc R . . 
H02B H 0.0392 0.8555 -0.1512 0.044 Uiso 1 1 calc R . . 
C028 C -0.43453(14) 1.0665(5) -0.2713(5) 0.0268(10) Uani 1 1 d . . . 
C029 C -0.21376(16) 0.8074(7) -0.7680(6) 0.0380(13) Uani 1 1 d . . . 
H029 H -0.1988 0.7577 -0.8322 0.046 Uiso 1 1 calc R . . 
C030 C -0.15084(13) 0.4844(6) -0.5787(5) 0.0268(10) Uani 1 1 d . . . 
C031 C -0.17643(14) 0.4309(6) -0.6933(5) 0.0279(11) Uani 1 1 d . . . 
C032 C -0.21631(15) 0.9425(6) -0.5622(6) 0.0368(13) Uani 1 1 d . . . 
H032 H -0.2029 0.9839 -0.4893 0.044 Uiso 1 1 calc R . . 
C033 C -0.04081(15) 0.2809(6) 0.0600(7) 0.0369(13) Uani 1 1 d . . . 
H03A H -0.0434 0.1851 0.0933 0.044 Uiso 1 1 calc R . . 
H03B H -0.0576 0.2909 -0.0202 0.044 Uiso 1 1 calc R . . 
C034 C -0.40270(13) 1.0331(5) -0.3794(5) 0.0224(9) Uani 1 1 d . . . 
C035 C -0.25851(15) 0.9522(6) -0.5728(6) 0.0319(11) Uani 1 1 d . . . 
H035 H -0.2733 0.9994 -0.5065 0.038 Uiso 1 1 calc R . . 
C036 C -0.05431(16) 0.3857(6) 0.1689(6) 0.0324(12) Uani 1 1 d . . . 
H03C H -0.0833 0.3774 0.1852 0.039 Uiso 1 1 calc R . . 
H03D H -0.0400 0.3679 0.2532 0.039 Uiso 1 1 calc R . . 
C037 C -0.07322(15) 0.6304(5) -0.2557(6) 0.0279(11) Uani 1 1 d . . . 
 
 
_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 
O3 C037 1.270(6) . ? 
C60 C023 1.387(7) . ? 
C60 C61 1.393(7) . ? 
C61 C62 1.382(8) . ? 
C62 C63 1.366(9) . ? 
C64 C63 1.394(7) . ? 
C64 C023 1.401(7) . ? 
Cu2 N4 2.003(4) . ? 
Cu2 N5 2.013(4) . ? 
Cu2 N1 2.027(4) . ? 
Cu2 N6 2.033(4) . ? 
Cu2 O5 2.294(4) 3_565 ? 
O4 C011 1.227(7) . ? 
C003 C018 1.393(7) . ? 
C003 C012 1.399(7) . ? 
C003 C037 1.515(7) . ? 
O6 C028 1.262(6) . ? 
O5 C028 1.255(6) . ? 
O5 Cu2 2.294(4) 3_465 ? 
N4 C033 1.470(6) . ? 
N1 C017 1.469(7) . ? 
O1 C031 1.213(7) . ? 
N6 C036 1.457(7) . ? 
O2 C037 1.230(7) . ? 
C011 C022 1.486(7) . ? 
C011 C026 1.500(7) . ? 
C012 C016 1.380(7) . ? 
N5 C027 1.471(7) . ? 
C014 C034 1.380(7) . ? 
C014 C020 1.399(7) . ? 
C015 C030 1.385(7) . ? 
C015 C018 1.388(7) . ? 
C016 C030 1.400(7) . ? 
C017 C027 1.506(8) . ? 
C019 C029 1.389(7) . ? 
C019 C022 1.402(7) . ? 
C020 C026 1.398(7) . ? 
C021 C025 1.383(7) . ? 
C021 C034 1.393(7) . ? 
C022 C035 1.399(7) . ? 
C023 C031 1.490(7) . ? 
C024 C029 1.379(8) . ? 
C024 C032 1.384(8) . ? 
C025 C026 1.387(7) . ? 
C028 C034 1.527(6) . ? 
C030 C031 1.497(7) . ? 
C032 C035 1.393(7) . ? 
C033 C036 1.529(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 
C023 C60 C61 120.1(5) . . ? 
C62 C61 C60 120.1(5) . . ? 
C63 C62 C61 120.3(5) . . ? 
C63 C64 C023 119.9(5) . . ? 
C62 C63 C64 120.4(5) . . ? 
N4 Cu2 N5 163.29(18) . . ? 
N4 Cu2 N1 97.06(18) . . ? 
N5 Cu2 N1 84.23(19) . . ? 
N4 Cu2 N6 83.62(17) . . ? 
N5 Cu2 N6 92.18(18) . . ? 
N1 Cu2 N6 169.65(17) . . ? 
N4 Cu2 O5 94.14(17) . 3_565 ? 
N5 Cu2 O5 102.56(16) . 3_565 ? 
N1 Cu2 O5 84.25(15) . 3_565 ? 
N6 Cu2 O5 106.02(16) . 3_565 ? 
C018 C003 C012 118.7(4) . . ? 
C018 C003 C037 119.4(4) . . ? 
C012 C003 C037 121.9(4) . . ? 
C028 O5 Cu2 127.1(3) . 3_465 ? 
C033 N4 Cu2 109.1(3) . . ? 
C017 N1 Cu2 108.5(3) . . ? 
C036 N6 Cu2 110.0(3) . . ? 
O4 C011 C022 120.9(5) . . ? 
O4 C011 C026 119.7(4) . . ? 
C022 C011 C026 119.4(4) . . ? 
C016 C012 C003 120.9(4) . . ? 
C027 N5 Cu2 108.8(3) . . ? 
C034 C014 C020 120.6(4) . . ? 
C030 C015 C018 120.3(5) . . ? 
C012 C016 C030 119.8(5) . . ? 
N1 C017 C027 108.6(5) . . ? 
C015 C018 C003 120.6(5) . . ? 
C029 C019 C022 120.5(5) . . ? 
C026 C020 C014 119.6(5) . . ? 
C025 C021 C034 120.6(5) . . ? 
C035 C022 C019 119.0(4) . . ? 
C035 C022 C011 120.9(5) . . ? 
C019 C022 C011 119.9(5) . . ? 
C60 C023 C64 119.1(5) . . ? 
C60 C023 C031 120.9(5) . . ? 
C64 C023 C031 119.9(5) . . ? 
C029 C024 C032 120.8(5) . . ? 
C021 C025 C026 120.4(5) . . ? 
C025 C026 C020 119.4(4) . . ? 
C025 C026 C011 122.0(4) . . ? 
C020 C026 C011 118.4(5) . . ? 
N5 C027 C017 107.2(4) . . ? 
O5 C028 O6 125.5(5) . . ? 
O5 C028 C034 117.5(4) . . ? 
O6 C028 C034 116.9(4) . . ? 
C024 C029 C019 119.7(5) . . ? 
C015 C030 C016 119.6(4) . . ? 
C015 C030 C031 121.3(4) . . ? 
C016 C030 C031 119.1(5) . . ? 
O1 C031 C023 121.3(5) . . ? 
O1 C031 C030 120.0(4) . . ? 
C023 C031 C030 118.7(4) . . ? 
C024 C032 C035 119.9(5) . . ? 
N4 C033 C036 107.5(4) . . ? 
C014 C034 C021 119.2(4) . . ? 
C014 C034 C028 120.1(4) . . ? 
C021 C034 C028 120.5(4) . . ? 
C032 C035 C022 120.1(5) . . ? 
N6 C036 C033 106.6(4) . . ? 
O2 C037 O3 125.7(5) . . ? 
O2 C037 C003 116.7(5) . . ? 
O3 C037 C003 117.6(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 
C023 C60 C61 C62 0.8(9) . . . . ? 
C60 C61 C62 C63 -0.1(9) . . . . ? 
C61 C62 C63 C64 -0.9(10) . . . . ? 
C023 C64 C63 C62 1.2(9) . . . . ? 
N5 Cu2 N4 C033 -59.7(9) . . . . ? 
N1 Cu2 N4 C033 -153.1(4) . . . . ? 
N6 Cu2 N4 C033 16.5(4) . . . . ? 
O5 Cu2 N4 C033 122.1(4) 3_565 . . . ? 
N4 Cu2 N1 C017 151.1(4) . . . . ? 
N5 Cu2 N1 C017 -12.1(4) . . . . ? 
N6 Cu2 N1 C017 58.0(12) . . . . ? 
O5 Cu2 N1 C017 -115.4(4) 3_565 . . . ? 
N4 Cu2 N6 C036 13.1(4) . . . . ? 
N5 Cu2 N6 C036 176.9(4) . . . . ? 
N1 Cu2 N6 C036 107.5(11) . . . . ? 
O5 Cu2 N6 C036 -79.4(4) 3_565 . . . ? 
C018 C003 C012 C016 -1.1(7) . . . . ? 
C037 C003 C012 C016 176.8(4) . . . . ? 
N4 Cu2 N5 C027 -111.9(7) . . . . ? 
N1 Cu2 N5 C027 -16.6(4) . . . . ? 
N6 Cu2 N5 C027 173.2(4) . . . . ? 
O5 Cu2 N5 C027 66.2(4) 3_565 . . . ? 
C003 C012 C016 C030 2.7(7) . . . . ? 
Cu2 N1 C017 C027 38.0(5) . . . . ? 
C030 C015 C018 C003 2.3(8) . . . . ? 
C012 C003 C018 C015 -1.4(7) . . . . ? 
C037 C003 C018 C015 -179.4(5) . . . . ? 
C034 C014 C020 C026 -2.9(7) . . . . ? 
C029 C019 C022 C035 -0.7(8) . . . . ? 
C029 C019 C022 C011 174.0(5) . . . . ? 
O4 C011 C022 C035 156.3(5) . . . . ? 
C026 C011 C022 C035 -21.2(7) . . . . ? 
O4 C011 C022 C019 -18.2(8) . . . . ? 
C026 C011 C022 C019 164.2(5) . . . . ? 
C61 C60 C023 C64 -0.5(8) . . . . ? 
C61 C60 C023 C031 175.1(5) . . . . ? 
C63 C64 C023 C60 -0.5(9) . . . . ? 
C63 C64 C023 C031 -176.2(5) . . . . ? 
C034 C021 C025 C026 -2.1(7) . . . . ? 
C021 C025 C026 C020 1.8(7) . . . . ? 
C021 C025 C026 C011 -174.4(5) . . . . ? 
C014 C020 C026 C025 0.6(7) . . . . ? 
C014 C020 C026 C011 177.0(4) . . . . ? 
O4 C011 C026 C025 129.4(6) . . . . ? 
C022 C011 C026 C025 -53.1(7) . . . . ? 
O4 C011 C026 C020 -46.9(7) . . . . ? 
C022 C011 C026 C020 130.6(5) . . . . ? 
Cu2 N5 C027 C017 41.2(5) . . . . ? 
N1 C017 C027 N5 -52.7(6) . . . . ? 
Cu2 O5 C028 O6 3.7(8) 3_465 . . . ? 
Cu2 O5 C028 C034 -173.5(3) 3_465 . . . ? 
C032 C024 C029 C019 1.7(9) . . . . ? 
C022 C019 C029 C024 -0.8(9) . . . . ? 
C018 C015 C030 C016 -0.6(7) . . . . ? 
C018 C015 C030 C031 177.1(5) . . . . ? 
C012 C016 C030 C015 -1.8(7) . . . . ? 
C012 C016 C030 C031 -179.6(4) . . . . ? 
C60 C023 C031 O1 -151.4(6) . . . . ? 
C64 C023 C031 O1 24.2(8) . . . . ? 
C60 C023 C031 C030 27.8(7) . . . . ? 
C64 C023 C031 C030 -156.5(5) . . . . ? 
C015 C030 C031 O1 -134.8(6) . . . . ? 
C016 C030 C031 O1 42.9(7) . . . . ? 
C015 C030 C031 C023 46.0(7) . . . . ? 
C016 C030 C031 C023 -136.3(5) . . . . ? 
C029 C024 C032 C035 -1.0(9) . . . . ? 
Cu2 N4 C033 C036 -41.6(5) . . . . ? 
C020 C014 C034 C021 2.7(7) . . . . ? 
C020 C014 C034 C028 -173.1(4) . . . . ? 
C025 C021 C034 C014 -0.2(7) . . . . ? 
C025 C021 C034 C028 175.6(4) . . . . ? 
O5 C028 C034 C014 163.5(5) . . . . ? 
O6 C028 C034 C014 -13.9(7) . . . . ? 
O5 C028 C034 C021 -12.3(7) . . . . ? 
O6 C028 C034 C021 170.3(5) . . . . ? 
C024 C032 C035 C022 -0.5(9) . . . . ? 
C019 C022 C035 C032 1.3(8) . . . . ? 
C011 C022 C035 C032 -173.3(5) . . . . ? 
Cu2 N6 C036 C033 -38.4(5) . . . . ? 
N4 C033 C036 N6 52.6(6) . . . . ? 
C018 C003 C037 O2 -2.9(7) . . . . ? 
C012 C003 C037 O2 179.1(5) . . . . ? 
C018 C003 C037 O3 178.7(5) . . . . ? 
C012 C003 C037 O3 0.8(7) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.986 
_diffrn_reflns_theta_full              72.12 
_diffrn_measured_fraction_theta_full   0.986 
_refine_diff_density_max    1.548 
_refine_diff_density_min   -0.812 
_refine_diff_density_rms    0.089 
