 
data_rb1631 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C36 H34 Cu O8' 
_chemical_formula_weight          658.17 
 
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   0.0091 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'H'  'H'   0.0000   0.0000 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cu'  'Cu'  -1.9646   0.5888 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'O'  'O'   0.0492   0.0322 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_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                    8.3624(2) 
_cell_length_b                    13.5055(3) 
_cell_length_c                    14.8586(10) 
_cell_angle_alpha                 76.556(5) 
_cell_angle_beta                  82.642(6) 
_cell_angle_gamma                 85.677(6) 
_cell_volume                      1616.87(12) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     5069
_cell_measurement_theta_min       6.75 
_cell_measurement_theta_max       68.23 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.08 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.352 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              686 
_exptl_absorpt_coefficient_mu     1.381 
_exptl_absorpt_correction_type    multi-scan   
_exptl_absorpt_correction_T_min   0.7241 
_exptl_absorpt_correction_T_max   0.8976 
_exptl_absorpt_process_details    'CrystalClear-SM Expert 2.1 (Rigaku, 2013)' 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(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             26740 
_diffrn_reflns_av_R_equivalents   0.0457 
_diffrn_reflns_av_sigmaI/netI     0.0307 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -13 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -17 
_diffrn_reflns_limit_l_max        17 
_diffrn_reflns_theta_min          6.75 
_diffrn_reflns_theta_max          68.23 
_reflns_number_total              5746 
_reflns_number_gt                 5069 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_cell_refinement        'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_data_reduction         'CrystalClear-SM Expert 2.1 (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)+(0.0806P)²+1.4854P] 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      SHELXL 
_refine_ls_extinction_coef        0.0072(6) 
_refine_ls_extinction_expression 
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^' 
_refine_ls_number_reflns          5746 
_refine_ls_number_parameters      416 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0570 
_refine_ls_R_factor_gt            0.0478 
_refine_ls_wR_factor_ref          0.1595 
_refine_ls_wR_factor_gt           0.1283 
_refine_ls_goodness_of_fit_ref    1.054 
_refine_ls_restrained_S_all       1.054 
_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 0.62633(4) 0.44073(3) 0.48434(2) 0.04210(18) Uani 1 1 d . . . 
O1 O 0.5123(3) 0.67463(17) 0.46101(15) 0.0562(5) Uani 1 1 d . . . 
C2 C 0.3411(4) 0.3431(3) 0.56637(19) 0.0503(7) Uani 1 1 d . . . 
O3 O 0.7299(3) 0.57137(18) 0.43825(15) 0.0561(5) Uani 1 1 d . . . 
C4 C 0.2422(4) 0.2512(2) 0.60848(19) 0.0483(7) Uani 1 1 d . . . 
C5 C 0.3154(4) 0.1578(3) 0.6449(2) 0.0586(8) Uani 1 1 d . . . 
H5 H 0.4274 0.1499 0.6393 0.070 Uiso 1 1 calc R . . 
C6 C 0.2233(4) 0.0761(3) 0.6894(2) 0.0621(9) Uani 1 1 d . . . 
H6 H 0.2735 0.0144 0.7163 0.075 Uiso 1 1 calc R . . 
C7 C 0.0556(4) 0.0859(3) 0.6943(2) 0.0567(8) Uani 1 1 d . . . 
C8 C -0.0178(4) 0.1781(3) 0.6558(2) 0.0589(8) Uani 1 1 d . . . 
H8 H -0.1296 0.1842 0.6569 0.071 Uiso 1 1 calc R . . 
C9 C 0.0742(4) 0.2621(3) 0.6152(2) 0.0558(8) Uani 1 1 d . . . 
H9 H 0.0238 0.3251 0.5926 0.067 Uiso 1 1 calc R . . 
C10 C -0.0390(5) -0.0058(3) 0.7432(3) 0.0649(9) Uani 1 1 d . . . 
O11 O 0.0012(4) -0.0576(3) 0.8157(2) 0.0988(11) Uani 1 1 d . . . 
C12 C -0.1747(4) -0.0345(3) 0.7003(3) 0.0649(9) Uani 1 1 d . . . 
C13 C -0.1792(6) -0.0083(4) 0.6055(3) 0.0842(12) Uani 1 1 d . . . 
H13 H -0.1035 0.0348 0.5679 0.101 Uiso 1 1 calc R . . 
C14 C -0.2965(8) -0.0461(5) 0.5652(4) 0.117(2) Uani 1 1 d . . . 
H14 H -0.2983 -0.0292 0.5010 0.140 Uiso 1 1 calc R . . 
C15 C -0.4090(8) -0.1082(5) 0.6213(6) 0.122(2) Uani 1 1 d . . . 
H15 H -0.4874 -0.1336 0.5949 0.146 Uiso 1 1 calc R . . 
C16 C -0.4070(6) -0.1328(4) 0.7150(5) 0.1083(18) Uani 1 1 d . . . 
H16 H -0.4848 -0.1744 0.7523 0.130 Uiso 1 1 calc R . . 
C17 C -0.2901(5) -0.0966(3) 0.7559(3) 0.0838(12) Uani 1 1 d . . . 
H17 H -0.2893 -0.1140 0.8202 0.101 Uiso 1 1 calc R . . 
O21 O 0.6791(3) 0.44022(18) 0.60827(14) 0.0542(5) Uani 1 1 d . . . 
C22 C 0.5920(3) 0.4934(2) 0.65683(19) 0.0485(7) Uani 1 1 d . . . 
O23 O 0.4637(2) 0.54437(18) 0.63438(13) 0.0523(5) Uani 1 1 d . . . 
C24 C 0.6427(3) 0.4977(2) 0.74919(19) 0.0456(7) Uani 1 1 d . . . 
C25 C 0.5718(4) 0.5688(3) 0.7968(2) 0.0512(7) Uani 1 1 d . . . 
H25 H 0.4914 0.6143 0.7715 0.061 Uiso 1 1 calc R . . 
C26 C 0.6188(4) 0.5736(3) 0.8819(2) 0.0543(8) Uani 1 1 d . . . 
H26 H 0.5735 0.6238 0.9121 0.065 Uiso 1 1 calc R . . 
C27 C 0.7341(4) 0.5026(3) 0.9218(2) 0.0511(7) Uani 1 1 d . . . 
C28 C 0.8041(4) 0.4301(3) 0.8742(2) 0.0558(8) Uani 1 1 d . . . 
H28 H 0.8805 0.3822 0.9008 0.067 Uiso 1 1 calc R . . 
C29 C 0.7613(4) 0.4284(3) 0.7876(2) 0.0538(8) Uani 1 1 d . . . 
H29 H 0.8114 0.3812 0.7552 0.065 Uiso 1 1 calc R . . 
C30 C 0.7779(4) 0.4991(3) 1.0174(2) 0.0550(8) Uani 1 1 d . . . 
O31 O 0.8020(4) 0.4163(2) 1.06943(17) 0.0771(8) Uani 1 1 d . . . 
C32 C 0.7902(4) 0.5943(3) 1.0472(2) 0.0536(8) Uani 1 1 d . . . 
C33 C 0.8414(4) 0.6835(3) 0.9858(2) 0.0613(9) Uani 1 1 d . . . 
H33 H 0.8603 0.6859 0.9223 0.074 Uiso 1 1 calc R . . 
C34 C 0.8641(6) 0.7678(4) 1.0179(3) 0.0810(12) Uani 1 1 d . . . 
H34 H 0.9007 0.8266 0.9764 0.097 Uiso 1 1 calc R . . 
C35 C 0.8328(6) 0.7658(4) 1.1122(3) 0.0922(14) Uani 1 1 d . . . 
H35 H 0.8469 0.8233 1.1341 0.111 Uiso 1 1 calc R . . 
C36 C 0.7809(6) 0.6785(4) 1.1730(3) 0.0878(13) Uani 1 1 d . . . 
H36 H 0.7588 0.6774 1.2361 0.105 Uiso 1 1 calc R . . 
C37 C 0.7613(4) 0.5931(3) 1.1418(2) 0.0666(10) Uani 1 1 d . . . 
H37 H 0.7284 0.5339 1.1841 0.080 Uiso 1 1 calc R . . 
O41 O 0.8343(3) 0.34974(17) 0.43689(15) 0.0546(5) Uani 1 1 d . . . 
C42 C 0.8088(16) 0.2605(12) 0.4075(11) 0.094(5) Uani 0.712(16) 1 d P A 1 
H42A H 0.6944 0.2484 0.4162 0.113 Uiso 0.712(16) 1 calc PR A 1 
H42B H 0.8639 0.2024 0.4444 0.113 Uiso 0.712(16) 1 calc PR A 1 
C43 C 0.8700(10) 0.2725(6) 0.3099(5) 0.090(3) Uani 0.712(16) 1 d P A 1 
H43A H 0.9086 0.2074 0.2963 0.108 Uiso 0.712(16) 1 calc PR A 1 
H43B H 0.7866 0.3018 0.2704 0.108 Uiso 0.712(16) 1 calc PR A 1 
C44 C 0.9973(12) 0.3387(7) 0.2959(6) 0.092(3) Uani 0.712(16) 1 d P A 1 
H44A H 0.9969 0.3871 0.2364 0.110 Uiso 0.712(16) 1 calc PR A 1 
H44B H 1.1004 0.3006 0.2972 0.110 Uiso 0.712(16) 1 calc PR A 1 
C45 C 0.969(2) 0.3914(11) 0.3726(11) 0.082(4) Uani 0.712(16) 1 d P A 1 
H45A H 1.0646 0.3837 0.4047 0.099 Uiso 0.712(16) 1 calc PR A 1 
H45B H 0.9469 0.4635 0.3482 0.099 Uiso 0.712(16) 1 calc PR A 1 
C42' C 0.787(4) 0.256(4) 0.419(3) 0.081(9) Uiso 0.288(16) 1 d P A 2 
H42C H 0.6921 0.2657 0.3864 0.097 Uiso 0.288(16) 1 calc PR A 2 
H42D H 0.7691 0.2033 0.4762 0.097 Uiso 0.288(16) 1 calc PR A 2 
C43' C 0.940(4) 0.233(2) 0.358(2) 0.131(10) Uiso 0.288(16) 1 d P A 2 
H43C H 0.9971 0.1726 0.3905 0.157 Uiso 0.288(16) 1 calc PR A 2 
H43D H 0.9114 0.2198 0.3010 0.157 Uiso 0.288(16) 1 calc PR A 2 
C44' C 1.044(3) 0.3216(17) 0.337(2) 0.094(7) Uiso 0.288(16) 1 d P A 2 
H44C H 1.0728 0.3422 0.2701 0.113 Uiso 0.288(16) 1 calc PR A 2 
H44D H 1.1432 0.3020 0.3656 0.113 Uiso 0.288(16) 1 calc PR A 2 
C45' C 0.960(5) 0.410(3) 0.372(2) 0.051(5) Uiso 0.288(16) 1 d P A 2 
H45C H 1.0289 0.4413 0.4041 0.061 Uiso 0.288(16) 1 calc PR A 2 
H45D H 0.9150 0.4607 0.3233 0.061 Uiso 0.288(16) 1 calc PR A 2 
O51 O 0.4227(14) 0.8022(8) 0.0295(10) 0.282(4) Uiso 1 1 d . . . 
C54 C 0.2235(18) 0.9286(11) 0.0241(10) 0.138(5) Uiso 0.623(14) 1 d P B 3 
H54A H 0.1073 0.9281 0.0254 0.166 Uiso 0.623(14) 1 calc PR B 3 
H54B H 0.2551 0.9980 -0.0017 0.166 Uiso 0.623(14) 1 calc PR B 3 
C53 C 0.2688(18) 0.8944(13) 0.1271(11) 0.152(5) Uiso 0.623(14) 1 d P B 3 
H53A H 0.2813 0.9530 0.1524 0.182 Uiso 0.623(14) 1 calc PR B 3 
H53B H 0.1869 0.8524 0.1671 0.182 Uiso 0.623(14) 1 calc PR B 3 
C52 C 0.404(2) 0.8429(11) 0.1187(11) 0.163(6) Uiso 0.623(14) 1 d P B 3 
H52A H 0.4084 0.7862 0.1722 0.196 Uiso 0.623(14) 1 calc PR B 3 
H52B H 0.4924 0.8860 0.1169 0.196 Uiso 0.623(14) 1 calc PR B 3 
C55 C 0.301(2) 0.8625(16) -0.0381(12) 0.184(7) Uiso 0.623(14) 1 d P B 3 
H55A H 0.3560 0.9015 -0.0955 0.220 Uiso 0.623(14) 1 calc PR B 3 
H55B H 0.2259 0.8186 -0.0520 0.220 Uiso 0.623(14) 1 calc PR B 3 
C52' C 0.263(4) 0.847(2) 0.092(2) 0.164(10) Uiso 0.377(14) 1 d P B 4 
H52C H 0.1603 0.8299 0.0774 0.197 Uiso 0.377(14) 1 calc PR B 4 
H52D H 0.2685 0.8264 0.1589 0.197 Uiso 0.377(14) 1 calc PR B 4 
C53' C 0.299(4) 0.953(2) 0.054(2) 0.189(12) Uiso 0.377(14) 1 d P B 4 
H53C H 0.3955 0.9728 0.0742 0.227 Uiso 0.377(14) 1 calc PR B 4 
H53D H 0.2091 1.0006 0.0633 0.227 Uiso 0.377(14) 1 calc PR B 4 
C54' C 0.329(3) 0.934(2) -0.0540(17) 0.157(9) Uiso 0.377(14) 1 d P B 4 
H54C H 0.2285 0.9178 -0.0722 0.188 Uiso 0.377(14) 1 calc PR B 4 
H54D H 0.3675 0.9953 -0.0975 0.188 Uiso 0.377(14) 1 calc PR B 4 
C55' C 0.454(3) 0.8460(14) -0.0547(14) 0.126(7) Uiso 0.377(14) 1 d P B 4 
H55C H 0.4336 0.8040 -0.0966 0.151 Uiso 0.377(14) 1 calc PR B 4 
H55D H 0.5635 0.8687 -0.0693 0.151 Uiso 0.377(14) 1 calc PR B 4 
 
 
_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 O21 1.9461(19) . ? 
Cu1 O3 1.962(2) . ? 
Cu1 O23 1.9674(19) 2_666 ? 
Cu1 O1 1.968(2) 2_666 ? 
Cu1 O41 2.191(2) . ? 
Cu1 Cu1 2.6132(8) 2_666 ? 
O1 C2 1.264(4) 2_666 ? 
O1 Cu1 1.968(2) 2_666 ? 
C2 O3 1.250(4) 2_666 ? 
C2 O1 1.264(4) 2_666 ? 
C2 C4 1.509(4) . ? 
O3 C2 1.250(4) 2_666 ? 
C4 C5 1.382(5) . ? 
C4 C9 1.395(4) . ? 
C5 C6 1.380(5) . ? 
C6 C7 1.393(5) . ? 
C7 C8 1.378(5) . ? 
C7 C10 1.506(5) . ? 
C8 C9 1.392(4) . ? 
C10 O11 1.213(5) . ? 
C10 C12 1.486(5) . ? 
C12 C13 1.375(6) . ? 
C12 C17 1.384(5) . ? 
C13 C14 1.396(6) . ? 
C14 C15 1.369(8) . ? 
C15 C16 1.357(8) . ? 
C16 C17 1.387(7) . ? 
O21 C22 1.263(4) . ? 
C22 O23 1.269(4) . ? 
C22 C24 1.502(4) . ? 
O23 Cu1 1.9674(19) 2_666 ? 
C24 C25 1.376(4) . ? 
C24 C29 1.394(4) . ? 
C25 C26 1.387(4) . ? 
C26 C27 1.394(4) . ? 
C27 C28 1.389(5) . ? 
C27 C30 1.502(4) . ? 
C28 C29 1.384(4) . ? 
C30 O31 1.222(4) . ? 
C30 C32 1.468(5) . ? 
C32 C33 1.392(5) . ? 
C32 C37 1.392(4) . ? 
C33 C34 1.367(6) . ? 
C34 C35 1.387(6) . ? 
C35 C36 1.369(7) . ? 
C36 C37 1.367(6) . ? 
O41 C42 1.412(16) . ? 
O41 C45 1.437(17) . ? 
O41 C42' 1.45(4) . ? 
O41 C45' 1.48(4) . ? 
C42 C43 1.451(16) . ? 
C43 C44 1.406(10) . ? 
C44 C45 1.465(16) . ? 
C42' C43' 1.52(4) . ? 
C43' C44' 1.49(3) . ? 
C44' C45' 1.50(4) . ? 
O51 C55' 1.257(18) . ? 
O51 C52 1.534(15) . ? 
O51 C55 1.567(19) . ? 
O51 C52' 1.69(3) . ? 
C54 C55 1.49(2) . ? 
C54 C53 1.58(2) . ? 
C53 C52 1.289(19) . ? 
C52' C53' 1.46(4) . ? 
C53' C54' 1.66(4) . ? 
C54' C55' 1.53(3) . ? 
 
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 
O21 Cu1 O3 88.66(10) . . ? 
O21 Cu1 O23 169.34(9) . 2_666 ? 
O3 Cu1 O23 90.91(10) . 2_666 ? 
O21 Cu1 O1 89.29(10) . 2_666 ? 
O3 Cu1 O1 169.13(10) . 2_666 ? 
O23 Cu1 O1 89.14(10) 2_666 2_666 ? 
O21 Cu1 O41 99.71(9) . . ? 
O3 Cu1 O41 94.70(9) . . ? 
O23 Cu1 O41 90.94(9) 2_666 . ? 
O1 Cu1 O41 96.16(9) 2_666 . ? 
O21 Cu1 Cu1 87.96(7) . 2_666 ? 
O3 Cu1 Cu1 82.46(7) . 2_666 ? 
O23 Cu1 Cu1 81.43(7) 2_666 2_666 ? 
O1 Cu1 Cu1 86.80(7) 2_666 2_666 ? 
O41 Cu1 Cu1 171.79(6) . 2_666 ? 
C2 O1 Cu1 119.1(2) 2_666 2_666 ? 
O3 C2 O1 126.7(3) 2_666 2_666 ? 
O3 C2 C4 117.0(3) 2_666 . ? 
O1 C2 C4 116.3(3) 2_666 . ? 
C2 O3 Cu1 124.8(2) 2_666 . ? 
C5 C4 C9 119.6(3) . . ? 
C5 C4 C2 120.9(3) . . ? 
C9 C4 C2 119.4(3) . . ? 
C6 C5 C4 120.4(3) . . ? 
C5 C6 C7 120.2(3) . . ? 
C8 C7 C6 119.5(3) . . ? 
C8 C7 C10 122.4(3) . . ? 
C6 C7 C10 118.0(3) . . ? 
C7 C8 C9 120.4(3) . . ? 
C8 C9 C4 119.7(3) . . ? 
O11 C10 C12 120.9(3) . . ? 
O11 C10 C7 119.0(3) . . ? 
C12 C10 C7 120.0(3) . . ? 
C13 C12 C17 119.4(4) . . ? 
C13 C12 C10 121.2(3) . . ? 
C17 C12 C10 119.2(4) . . ? 
C12 C13 C14 120.5(5) . . ? 
C15 C14 C13 119.3(6) . . ? 
C16 C15 C14 120.6(5) . . ? 
C15 C16 C17 120.8(5) . . ? 
C12 C17 C16 119.5(5) . . ? 
C22 O21 Cu1 119.30(19) . . ? 
O21 C22 O23 125.5(3) . . ? 
O21 C22 C24 118.1(3) . . ? 
O23 C22 C24 116.4(3) . . ? 
C22 O23 Cu1 125.7(2) . 2_666 ? 
C25 C24 C29 119.6(3) . . ? 
C25 C24 C22 120.6(3) . . ? 
C29 C24 C22 119.7(3) . . ? 
C24 C25 C26 120.9(3) . . ? 
C25 C26 C27 119.6(3) . . ? 
C28 C27 C26 119.4(3) . . ? 
C28 C27 C30 119.1(3) . . ? 
C26 C27 C30 121.4(3) . . ? 
C29 C28 C27 120.6(3) . . ? 
C28 C29 C24 119.8(3) . . ? 
O31 C30 C32 121.0(3) . . ? 
O31 C30 C27 118.9(3) . . ? 
C32 C30 C27 120.0(3) . . ? 
C33 C32 C37 118.6(3) . . ? 
C33 C32 C30 122.7(3) . . ? 
C37 C32 C30 118.6(3) . . ? 
C34 C33 C32 120.6(3) . . ? 
C33 C34 C35 120.1(4) . . ? 
C36 C35 C34 119.6(4) . . ? 
C37 C36 C35 120.7(4) . . ? 
C36 C37 C32 120.4(4) . . ? 
C42 O41 C45 102.5(8) . . ? 
C42 O41 C42' 9.5(18) . . ? 
C45 O41 C42' 112.0(16) . . ? 
C42 O41 C45' 110.5(15) . . ? 
C45 O41 C45' 9.7(18) . . ? 
C42' O41 C45' 120(2) . . ? 
C42 O41 Cu1 119.5(6) . . ? 
C45 O41 Cu1 124.3(6) . . ? 
C42' O41 Cu1 112.0(14) . . ? 
C45' O41 Cu1 114.6(13) . . ? 
O41 C42 C43 109.4(10) . . ? 
C44 C43 C42 104.7(7) . . ? 
C43 C44 C45 105.6(8) . . ? 
O41 C45 C44 110.0(11) . . ? 
O41 C42' C43' 98(2) . . ? 
C44' C43' C42' 109(3) . . ? 
C43' C44' C45' 111(2) . . ? 
O41 C45' C44' 96(2) . . ? 
C55' O51 C52 131.5(14) . . ? 
C55' O51 C55 52.5(11) . . ? 
C52 O51 C55 109.5(12) . . ? 
C55' O51 C52' 118.5(16) . . ? 
C52 O51 C52' 46.6(11) . . ? 
C55 O51 C52' 70.8(13) . . ? 
C55 C54 C53 113.6(12) . . ? 
C52 C53 C54 103.6(13) . . ? 
C53 C52 O51 110.9(14) . . ? 
C54 C55 O51 96.9(12) . . ? 
C53' C52' O51 94(2) . . ? 
C52' C53' C54' 92(2) . . ? 
C55' C54' C53' 107.6(19) . . ? 
O51 C55' C54' 96.5(17) . . ? 
 
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 
O21 Cu1 O3 C2 -91.1(2) . . . 2_666 ? 
O23 Cu1 O3 C2 78.2(2) 2_666 . . 2_666 ? 
O1 Cu1 O3 C2 -11.9(6) 2_666 . . 2_666 ? 
O41 Cu1 O3 C2 169.2(2) . . . 2_666 ? 
Cu1 Cu1 O3 C2 -3.0(2) 2_666 . . 2_666 ? 
O3 C2 C4 C5 -158.3(3) 2_666 . . . ? 
O1 C2 C4 C5 22.0(4) 2_666 . . . ? 
O3 C2 C4 C9 18.3(4) 2_666 . . . ? 
O1 C2 C4 C9 -161.4(3) 2_666 . . . ? 
C9 C4 C5 C6 -1.4(5) . . . . ? 
C2 C4 C5 C6 175.1(3) . . . . ? 
C4 C5 C6 C7 3.0(5) . . . . ? 
C5 C6 C7 C8 -1.1(5) . . . . ? 
C5 C6 C7 C10 179.6(3) . . . . ? 
C6 C7 C8 C9 -2.3(5) . . . . ? 
C10 C7 C8 C9 177.0(3) . . . . ? 
C7 C8 C9 C4 3.9(5) . . . . ? 
C5 C4 C9 C8 -2.0(5) . . . . ? 
C2 C4 C9 C8 -178.6(3) . . . . ? 
C8 C7 C10 O11 -136.8(4) . . . . ? 
C6 C7 C10 O11 42.4(5) . . . . ? 
C8 C7 C10 C12 45.9(5) . . . . ? 
C6 C7 C10 C12 -134.8(4) . . . . ? 
O11 C10 C12 C13 -151.1(5) . . . . ? 
C7 C10 C12 C13 26.0(6) . . . . ? 
O11 C10 C12 C17 22.7(6) . . . . ? 
C7 C10 C12 C17 -160.1(4) . . . . ? 
C17 C12 C13 C14 -1.6(8) . . . . ? 
C10 C12 C13 C14 172.3(5) . . . . ? 
C12 C13 C14 C15 1.1(9) . . . . ? 
C13 C14 C15 C16 0.1(11) . . . . ? 
C14 C15 C16 C17 -0.7(10) . . . . ? 
C13 C12 C17 C16 1.0(7) . . . . ? 
C10 C12 C17 C16 -173.0(4) . . . . ? 
C15 C16 C17 C12 0.2(9) . . . . ? 
O3 Cu1 O21 C22 79.6(2) . . . . ? 
O23 Cu1 O21 C22 -8.2(6) 2_666 . . . ? 
O1 Cu1 O21 C22 -89.7(2) 2_666 . . . ? 
O41 Cu1 O21 C22 174.1(2) . . . . ? 
Cu1 Cu1 O21 C22 -2.9(2) 2_666 . . . ? 
Cu1 O21 C22 O23 4.5(4) . . . . ? 
Cu1 O21 C22 C24 -175.50(19) . . . . ? 
O21 C22 O23 Cu1 -3.4(4) . . . 2_666 ? 
C24 C22 O23 Cu1 176.62(18) . . . 2_666 ? 
O21 C22 C24 C25 167.4(3) . . . . ? 
O23 C22 C24 C25 -12.6(4) . . . . ? 
O21 C22 C24 C29 -13.3(4) . . . . ? 
O23 C22 C24 C29 166.7(3) . . . . ? 
C29 C24 C25 C26 1.1(5) . . . . ? 
C22 C24 C25 C26 -179.6(3) . . . . ? 
C24 C25 C26 C27 -2.9(5) . . . . ? 
C25 C26 C27 C28 2.0(5) . . . . ? 
C25 C26 C27 C30 -174.6(3) . . . . ? 
C26 C27 C28 C29 0.5(5) . . . . ? 
C30 C27 C28 C29 177.2(3) . . . . ? 
C27 C28 C29 C24 -2.3(5) . . . . ? 
C25 C24 C29 C28 1.5(5) . . . . ? 
C22 C24 C29 C28 -177.8(3) . . . . ? 
C28 C27 C30 O31 -36.0(5) . . . . ? 
C26 C27 C30 O31 140.7(4) . . . . ? 
C28 C27 C30 C32 144.4(3) . . . . ? 
C26 C27 C30 C32 -39.0(4) . . . . ? 
O31 C30 C32 C33 148.0(4) . . . . ? 
C27 C30 C32 C33 -32.4(4) . . . . ? 
O31 C30 C32 C37 -27.1(5) . . . . ? 
C27 C30 C32 C37 152.6(3) . . . . ? 
C37 C32 C33 C34 0.6(5) . . . . ? 
C30 C32 C33 C34 -174.4(3) . . . . ? 
C32 C33 C34 C35 -1.5(6) . . . . ? 
C33 C34 C35 C36 0.8(7) . . . . ? 
C34 C35 C36 C37 0.7(8) . . . . ? 
C35 C36 C37 C32 -1.5(7) . . . . ? 
C33 C32 C37 C36 0.8(5) . . . . ? 
C30 C32 C37 C36 176.1(4) . . . . ? 
O21 Cu1 O41 C42 123.2(8) . . . . ? 
O3 Cu1 O41 C42 -147.3(8) . . . . ? 
O23 Cu1 O41 C42 -56.3(8) 2_666 . . . ? 
O1 Cu1 O41 C42 32.9(8) 2_666 . . . ? 
Cu1 Cu1 O41 C42 -77.9(9) 2_666 . . . ? 
O21 Cu1 O41 C45 -103.4(8) . . . . ? 
O3 Cu1 O41 C45 -14.0(8) . . . . ? 
O23 Cu1 O41 C45 77.0(8) 2_666 . . . ? 
O1 Cu1 O41 C45 166.3(8) 2_666 . . . ? 
Cu1 Cu1 O41 C45 55.4(9) 2_666 . . . ? 
O21 Cu1 O41 C42' 116.8(17) . . . . ? 
O3 Cu1 O41 C42' -153.8(17) . . . . ? 
O23 Cu1 O41 C42' -62.8(17) 2_666 . . . ? 
O1 Cu1 O41 C42' 26.5(17) 2_666 . . . ? 
Cu1 Cu1 O41 C42' -84.4(17) 2_666 . . . ? 
O21 Cu1 O41 C45' -102.2(13) . . . . ? 
O3 Cu1 O41 C45' -12.7(13) . . . . ? 
O23 Cu1 O41 C45' 78.3(13) 2_666 . . . ? 
O1 Cu1 O41 C45' 167.5(13) 2_666 . . . ? 
Cu1 Cu1 O41 C45' 56.7(13) 2_666 . . . ? 
C45 O41 C42 C43 -25.0(13) . . . . ? 
C42' O41 C42 C43 156(14) . . . . ? 
C45' O41 C42 C43 -19.3(17) . . . . ? 
Cu1 O41 C42 C43 117.0(8) . . . . ? 
O41 C42 C43 C44 29.4(12) . . . . ? 
C42 C43 C44 C45 -20.2(12) . . . . ? 
C42 O41 C45 C44 11.9(15) . . . . ? 
C42' O41 C45 C44 12(2) . . . . ? 
C45' O41 C45 C44 -134(11) . . . . ? 
Cu1 O41 C45 C44 -127.7(9) . . . . ? 
C43 C44 C45 O41 5.6(14) . . . . ? 
C42 O41 C42' C43' 18(11) . . . . ? 
C45 O41 C42' C43' 16(3) . . . . ? 
C45' O41 C42' C43' 22(3) . . . . ? 
Cu1 O41 C42' C43' 161.2(17) . . . . ? 
O41 C42' C43' C44' -8(3) . . . . ? 
C42' C43' C44' C45' -7(3) . . . . ? 
C42 O41 C45' C44' -25(2) . . . . ? 
C45 O41 C45' C44' 10(9) . . . . ? 
C42' O41 C45' C44' -26(3) . . . . ? 
Cu1 O41 C45' C44' -163.7(13) . . . . ? 
C43' C44' C45' O41 17(2) . . . . ? 
C55 C54 C53 C52 23(2) . . . . ? 
C54 C53 C52 O51 -22.8(17) . . . . ? 
C55' O51 C52 C53 74(2) . . . . ? 
C55 O51 C52 C53 17.5(18) . . . . ? 
C52' O51 C52 C53 -17.9(17) . . . . ? 
C53 C54 C55 O51 -11.3(18) . . . . ? 
C55' O51 C55 C54 -130(2) . . . . ? 
C52 O51 C55 C54 -2.0(16) . . . . ? 
C52' O51 C55 C54 24.5(14) . . . . ? 
C55' O51 C52' C53' -43(3) . . . . ? 
C52 O51 C52' C53' 79(2) . . . . ? 
C55 O51 C52' C53' -66(2) . . . . ? 
O51 C52' C53' C54' 47(2) . . . . ? 
C52' C53' C54' C55' -54(3) . . . . ? 
C52 O51 C55' C54' -49(2) . . . . ? 
C55 O51 C55' C54' 34.4(13) . . . . ? 
C52' O51 C55' C54' 7(2) . . . . ? 
C53' C54' C55' O51 28(2) . . . . ? 
 
_diffrn_measured_fraction_theta_max    0.972 
_diffrn_reflns_theta_full              68.23 
_diffrn_measured_fraction_theta_full   0.972 
_refine_diff_density_max    0.685 
_refine_diff_density_min   -0.602 
_refine_diff_density_rms    0.069 
