 
data_NTU-33
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C26 H22 Cu2 N2 O12' 
_chemical_formula_weight          681.53

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'
 'Cu'  'Cu'   0.3201   1.2651
 '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'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            14
_space_group_name_H-M_alt         'P 21/c'
_space_group_name_Hall            '-P 2ybc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    20.091(5)
_cell_length_b                    19.410(5)
_cell_length_c                    13.624(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90.10
_cell_angle_gamma                 90
_cell_volume                      5313(2)
_cell_formula_units_Z             8
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used   1862
_cell_measurement_theta_min      2.277
_cell_measurement_theta_max      21.994
 
_exptl_crystal_description        block
_exptl_crystal_colour             blue 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ?              
_exptl_crystal_density_diffrn     1.704          
_exptl_crystal_F_000              2768
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_absorpt_coefficient_mu     1.672
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    ?                       
_diffrn_measurement_device_type   'Bruker Smart CCD'  
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             35432
_diffrn_reflns_av_unetI/netI      0.1925
_diffrn_reflns_av_R_equivalents   0.1431
_diffrn_reflns_limit_h_min        -23
_diffrn_reflns_limit_h_max        23
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -15
_diffrn_reflns_limit_l_max        15
_diffrn_reflns_theta_min          1.013
_diffrn_reflns_theta_max          24.298
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   1.000
_diffrn_measured_fraction_theta_full  0.897
_diffrn_reflns_Laue_measured_fraction_max    1.000
_diffrn_reflns_Laue_measured_fraction_full   0.897
_diffrn_reflns_point_group_measured_fraction_max   1.000
_diffrn_reflns_point_group_measured_fraction_full  0.897
_reflns_number_total              8627
_reflns_number_gt                 3439
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0625P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_number_reflns          8627
_refine_ls_number_parameters      757
_refine_ls_number_restraints      1223
_refine_ls_R_factor_all           0.1595
_refine_ls_R_factor_gt            0.0768
_refine_ls_wR_factor_ref          0.2032
_refine_ls_wR_factor_gt           0.1834
_refine_ls_goodness_of_fit_ref    1.034
_refine_ls_restrained_S_all       1.067
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C -0.3548(5) 0.5364(5) 0.2095(8) 0.0306(18) Uani 1 1 d . U . . .
H1 H -0.3652 0.4943 0.1808 0.037 Uiso 1 1 calc R U . . .
C2 C -0.2920(5) 0.5619(5) 0.2007(7) 0.0305(18) Uani 1 1 d . U . . .
H2 H -0.2613 0.5379 0.1629 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2726(5) 0.6218(5) 0.2456(8) 0.0274(16) Uani 1 1 d . U . . .
C4 C -0.3213(5) 0.6578(5) 0.2936(8) 0.0287(18) Uani 1 1 d . U . . .
H4 H -0.3110 0.6998 0.3226 0.034 Uiso 1 1 calc R U . . .
C5 C -0.3849(5) 0.6328(5) 0.2995(8) 0.0303(18) Uani 1 1 d . U . . .
H5 H -0.4167 0.6590 0.3320 0.036 Uiso 1 1 calc R U . . .
C6 C -0.2022(5) 0.6416(5) 0.2459(7) 0.0274(16) Uani 1 1 d . U . . .
C7 C -0.1517(5) 0.5922(6) 0.2426(7) 0.0302(17) Uani 1 1 d . U . . .
H7 H -0.1634 0.5459 0.2395 0.036 Uiso 1 1 calc R U . . .
C8 C -0.0850(5) 0.6095(5) 0.2435(8) 0.0305(16) Uani 1 1 d . U . . .
C9 C -0.0668(5) 0.6791(5) 0.2506(7) 0.0281(17) Uani 1 1 d . U . . .
H9 H -0.0220 0.6912 0.2520 0.034 Uiso 1 1 calc R U . . .
C10 C -0.1142(5) 0.7288(5) 0.2556(8) 0.0272(16) Uani 1 1 d . U . . .
C11 C -0.1820(5) 0.7125(5) 0.2511(7) 0.0283(17) Uani 1 1 d . U . . .
H11 H -0.2138 0.7473 0.2516 0.034 Uiso 1 1 calc R U . . .
C12 C -0.0343(6) 0.5523(6) 0.2398(9) 0.0376(18) Uani 1 1 d . U . . .
C13 C -0.0953(5) 0.8027(6) 0.2622(8) 0.0304(16) Uani 1 1 d . U . . .
C14 C 0.1128(5) 0.8012(5) 0.2263(7) 0.0293(18) Uani 1 1 d . U . . .
H14 H 0.0777 0.7771 0.1981 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1788(5) 0.7768(5) 0.2159(7) 0.0280(18) Uani 1 1 d . U . . .
H15 H 0.1866 0.7358 0.1824 0.034 Uiso 1 1 calc R U . . .
C16 C 0.2313(5) 0.8125(5) 0.2544(8) 0.0264(16) Uani 1 1 d . U . . .
C17 C 0.2160(5) 0.8709(5) 0.3073(7) 0.0280(18) Uani 1 1 d . U . . .
H17 H 0.2500 0.8960 0.3368 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1520(5) 0.8925(5) 0.3171(8) 0.0286(18) Uani 1 1 d . U . . .
H18 H 0.1437 0.9321 0.3535 0.034 Uiso 1 1 calc R U . . .
C19 C 0.3025(5) 0.7899(5) 0.2420(7) 0.0248(15) Uani 1 1 d . U . . .
C20 C 0.3205(5) 0.7212(5) 0.2455(7) 0.0227(17) Uani 1 1 d . U . . .
H20 H 0.2881 0.6872 0.2518 0.027 Uiso 1 1 calc R U . . .
C21 C 0.3876(5) 0.7032(5) 0.2396(7) 0.0232(15) Uani 1 1 d . U . . .
C22 C 0.4359(5) 0.7531(5) 0.2276(7) 0.0253(17) Uani 1 1 d . U . . .
H22 H 0.4806 0.7410 0.2244 0.030 Uiso 1 1 calc R U . . .
C23 C 0.4164(5) 0.8225(5) 0.2203(7) 0.0264(16) Uani 1 1 d . U . . .
C24 C 0.3517(5) 0.8406(5) 0.2297(7) 0.0252(17) Uani 1 1 d . U . . .
H24 H 0.3397 0.8868 0.2279 0.030 Uiso 1 1 calc R U . . .
C25 C 0.4076(5) 0.6293(5) 0.2466(8) 0.0265(16) Uani 1 1 d . U . . .
C26 C 0.4689(5) 0.8774(6) 0.2061(8) 0.0306(17) Uani 1 1 d . U . . .
C27 C 0.1027(5) 0.9299(5) 1.0460(7) 0.0262(17) Uani 1 1 d . U . . .
H27 H 0.1137 0.9702 1.0791 0.031 Uiso 1 1 calc R U . . .
C28 C 0.0377(5) 0.9071(5) 1.0464(7) 0.0254(17) Uani 1 1 d . U . . .
H28 H 0.0055 0.9333 1.0780 0.030 Uiso 1 1 calc R U . . .
C29 C 0.0192(5) 0.8461(5) 1.0011(7) 0.0219(15) Uani 1 1 d . U . . .
C30 C 0.0711(5) 0.8096(5) 0.9567(8) 0.0272(17) Uani 1 1 d . U . . .
H30 H 0.0626 0.7673 0.9273 0.033 Uiso 1 1 calc R U . . .
C31 C 0.1335(5) 0.8356(5) 0.9564(8) 0.0271(17) Uani 1 1 d . U . . .
H31 H 0.1665 0.8104 0.9247 0.033 Uiso 1 1 calc R U . . .
C32 C -0.0508(5) 0.8235(5) 1.0030(7) 0.0202(15) Uani 1 1 d . U . . .
C33 C -0.1009(5) 0.8722(5) 1.0085(7) 0.0217(16) Uani 1 1 d . U . . .
H33 H -0.0893 0.9185 1.0123 0.026 Uiso 1 1 calc R U . . .
C34 C -0.1671(5) 0.8548(5) 1.0085(7) 0.0211(15) Uani 1 1 d . U . . .
C35 C -0.1850(5) 0.7861(5) 1.0074(7) 0.0198(16) Uani 1 1 d . U . . .
H35 H -0.2297 0.7738 1.0096 0.024 Uiso 1 1 calc R U . . .
C36 C -0.1362(5) 0.7355(5) 1.0032(7) 0.0200(15) Uani 1 1 d . U . . .
C37 C -0.0698(5) 0.7546(5) 1.0006(7) 0.0202(16) Uani 1 1 d . U . . .
H37 H -0.0372 0.7206 0.9971 0.024 Uiso 1 1 calc R U . . .
C38 C -0.1561(5) 0.6624(5) 0.9994(7) 0.0218(16) Uani 1 1 d . U . . .
C39 C -0.2203(5) 0.9095(5) 1.0106(8) 0.0263(16) Uani 1 1 d . U . . .
C40 C 0.6349(5) 0.6630(5) 1.0081(8) 0.0297(18) Uani 1 1 d . U . . .
H40 H 0.6691 0.6884 1.0367 0.036 Uiso 1 1 calc R U . . .
C41 C 0.5710(5) 0.6877(5) 1.0151(8) 0.0278(18) Uani 1 1 d . U . . .
H41 H 0.5634 0.7299 1.0455 0.033 Uiso 1 1 calc R U . . .
C42 C 0.5181(5) 0.6510(5) 0.9781(7) 0.0223(15) Uani 1 1 d . U . . .
C43 C 0.5336(5) 0.5906(5) 0.9301(7) 0.0266(17) Uani 1 1 d . U . . .
H43 H 0.4995 0.5641 0.9035 0.032 Uiso 1 1 calc R U . . .
C44 C 0.5989(5) 0.5684(5) 0.9205(8) 0.0292(18) Uani 1 1 d . U . . .
H44 H 0.6081 0.5285 0.8853 0.035 Uiso 1 1 calc R U . . .
C45 C 0.4488(5) 0.6728(5) 0.9878(7) 0.0190(15) Uani 1 1 d . U . . .
C46 C 0.4299(5) 0.7413(5) 0.9832(7) 0.0180(16) Uani 1 1 d . U . . .
H46 H 0.4623 0.7749 0.9746 0.022 Uiso 1 1 calc R U . . .
C47 C 0.3635(5) 0.7610(5) 0.9912(7) 0.0174(15) Uani 1 1 d . U . . .
C48 C 0.3156(5) 0.7113(5) 1.0077(7) 0.0154(16) Uani 1 1 d . U . . .
H48 H 0.2713 0.7243 1.0152 0.019 Uiso 1 1 calc R U . . .
C49 C 0.3328(5) 0.6428(5) 1.0131(7) 0.0167(15) Uani 1 1 d . U . . .
C50 C 0.3992(5) 0.6249(5) 1.0029(7) 0.0182(16) Uani 1 1 d . U . . .
H50 H 0.4108 0.5786 1.0063 0.022 Uiso 1 1 calc R U . . .
C51 C 0.3455(5) 0.8366(5) 0.9851(7) 0.0217(15) Uani 1 1 d . U . . .
C52 C 0.2823(5) 0.5886(5) 1.0365(7) 0.0205(16) Uani 1 1 d . U . . .
Cu1 Cu 0.01006(7) 0.90565(7) 0.27817(12) 0.0401(4) Uani 1 1 d . U . . .
Cu4 Cu 0.24169(6) 0.94063(6) 0.99045(10) 0.0266(4) Uani 1 1 d . U . . .
Cu5 Cu 0.51054(7) 0.52971(7) 0.29554(11) 0.0345(4) Uani 1 1 d . U . . .
Cu6 Cu 0.74064(6) 0.56141(7) 0.95591(12) 0.0402(5) Uani 1 1 d . U . . .
N1 N -0.4036(4) 0.5719(4) 0.2602(6) 0.0308(17) Uani 1 1 d . U . . .
N2 N 0.1010(4) 0.8595(4) 0.2770(6) 0.0282(16) Uani 1 1 d . U . . .
N3 N 0.1509(4) 0.8946(4) 0.9981(6) 0.0245(15) Uani 1 1 d . U . . .
N4 N 0.6502(4) 0.6050(4) 0.9626(6) 0.0281(16) Uani 1 1 d . U . . .
O1 O -0.0547(4) 0.4927(4) 0.2419(5) 0.0394(18) Uani 1 1 d . U . . .
O2 O 0.0250(4) 0.5698(4) 0.2284(7) 0.066(2) Uani 1 1 d . U . . .
O3 O -0.0327(3) 0.8163(3) 0.2663(5) 0.0378(14) Uani 1 1 d . U . . .
O4 O -0.1403(3) 0.8473(4) 0.2651(5) 0.0378(19) Uani 1 1 d . U . . .
O5 O -0.0714(4) 0.9535(4) 0.2424(7) 0.077(2) Uani 1 1 d . U . . .
H5B H -0.0961 0.9257 0.2108 0.092 Uiso 1 1 d R U . . .
H5A H -0.0616 0.9868 0.2046 0.092 Uiso 1 1 d R U . . .
O6 O 0.0121(4) 0.9180(4) 0.4439(6) 0.074(3) Uani 1 1 d . U . . .
H6A H -0.0259 0.9317 0.4633 0.089 Uiso 1 1 d R U . . .
H6B H 0.0406 0.9486 0.4587 0.089 Uiso 1 1 d R U . . .
O7 O 0.3627(3) 0.5827(4) 0.2405(5) 0.0365(19) Uani 1 1 d . U . . .
O8 O 0.4695(3) 0.6161(3) 0.2580(5) 0.0326(14) Uani 1 1 d . U . . .
O9 O 0.5275(3) 0.8610(4) 0.1894(6) 0.043(2) Uani 1 1 d . U . . .
O10 O 0.4478(3) 0.9394(4) 0.2110(5) 0.0364(17) Uani 1 1 d . U . . .
O11 O 0.4268(3) 0.4876(4) 0.3349(5) 0.0415(19) Uani 1 1 d . U . . .
H11B H 0.4310 0.4440 0.3346 0.050 Uiso 1 1 d R U . . .
H11A H 0.3971 0.4990 0.2969 0.062 Uiso 1 1 d R U . . .
O12 O 0.5191(4) 0.5725(4) 0.4551(5) 0.050(2) Uani 1 1 d . U . . .
H12A H 0.4821 0.5669 0.4844 0.060 Uiso 1 1 d R U . . .
H12 H 0.5486 0.5520 0.4848 0.075 Uiso 1 1 d R U . . .
O13 O -0.1109(3) 0.6159(3) 1.0011(5) 0.0306(18) Uani 1 1 d . U . . .
O14 O -0.2171(3) 0.6484(3) 0.9878(5) 0.0233(15) Uani 1 1 d . U . . .
O15 O -0.2790(3) 0.8949(3) 1.0241(6) 0.0384(19) Uani 1 1 d . U . . .
O16 O -0.1973(3) 0.9697(3) 0.9994(5) 0.0289(16) Uani 1 1 d . U . . .
O17 O 0.2437(4) 0.9501(4) 0.8262(5) 0.051(2) Uani 1 1 d . U . . .
H17B H 0.2103 0.9292 0.8022 0.061 Uiso 1 1 d R U . . .
H17A H 0.2828 0.9658 0.8099 0.076 Uiso 1 1 d R U . . .
O18 O 0.3236(3) 0.9846(3) 1.0383(6) 0.0408(19) Uani 1 1 d . U . . .
H18B H 0.3449 1.0009 0.9897 0.049 Uiso 1 1 d R U . . .
H18A H 0.3143 1.0156 1.0767 0.061 Uiso 1 1 d R U . . .
O19 O 0.2843(3) 0.8503(3) 0.9909(5) 0.0251(13) Uani 1 1 d . U . . .
O20 O 0.3903(3) 0.8804(3) 0.9789(5) 0.0320(18) Uani 1 1 d . U . . .
O21 O 0.2246(3) 0.6054(3) 1.0608(5) 0.0341(18) Uani 1 1 d . U . . .
O22 O 0.3025(3) 0.5272(3) 1.0234(5) 0.0218(15) Uani 1 1 d . U . . .
O23 O 0.7443(4) 0.5791(4) 0.7891(6) 0.076(3) Uani 1 1 d . U . . .
H23A H 0.7177 0.6115 0.7740 0.091 Uiso 1 1 d R U . . .
H23B H 0.7819 0.5679 0.7592 0.091 Uiso 1 1 d R U . . .
O24 O 0.8193(5) 0.5174(5) 0.9851(9) 0.122(3) Uani 1 1 d . U . . .
H24B H 0.8295 0.4890 0.9401 0.146 Uiso 1 1 d R U . . .
H24C H 0.8136 0.4951 1.0380 0.146 Uiso 1 1 d R U . . .
 
 
_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
C1 C2 1.361(13) . ?
C1 N1 1.384(12) . ?
C1 H1 0.9300 . ?
C2 C3 1.369(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.368(13) . ?
C3 C6 1.466(13) . ?
C4 C5 1.368(13) . ?
C4 H4 0.9300 . ?
C5 N1 1.351(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(13) . ?
C6 C11 1.435(13) . ?
C7 C8 1.381(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(13) . ?
C8 C12 1.509(14) . ?
C9 C10 1.358(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(13) . ?
C10 C13 1.486(13) . ?
C11 H11 0.9300 . ?
C12 O1 1.227(12) . ?
C12 O2 1.248(12) . ?
C13 O4 1.252(11) . ?
C13 O3 1.286(11) . ?
C14 N2 1.346(12) . ?
C14 C15 1.416(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.365(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.379(13) . ?
C16 C19 1.507(13) . ?
C17 C18 1.358(13) . ?
C17 H17 0.9300 . ?
C18 N2 1.327(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.383(12) . ?
C19 C24 1.404(13) . ?
C20 C21 1.395(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.380(13) . ?
C21 C25 1.494(13) . ?
C22 C23 1.407(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.353(13) . ?
C23 C26 1.511(14) . ?
C24 H24 0.9300 . ?
C25 O7 1.279(11) . ?
C25 O8 1.280(11) . ?
C26 O9 1.241(12) . ?
C26 O10 1.278(11) . ?
C27 N3 1.353(12) . ?
C27 C28 1.379(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.386(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(13) . ?
C29 C32 1.472(12) . ?
C30 C31 1.353(12) . ?
C30 H30 0.9300 . ?
C31 N3 1.324(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(12) . ?
C32 C37 1.392(12) . ?
C33 C34 1.373(12) . ?
C33 H33 0.9300 . ?
C34 C35 1.380(12) . ?
C34 C39 1.508(13) . ?
C35 C36 1.391(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.385(12) . ?
C36 C38 1.475(13) . ?
C37 H37 0.9300 . ?
C38 O14 1.265(11) . ?
C38 O13 1.279(11) . ?
C39 O15 1.227(11) . ?
C39 O16 1.265(11) . ?
C40 N4 1.321(12) . ?
C40 C41 1.373(13) . ?
C40 H40 0.9300 . ?
C41 C42 1.374(13) . ?
C41 H41 0.9300 . ?
C42 C43 1.378(12) . ?
C42 C45 1.462(12) . ?
C43 C44 1.387(13) . ?
C43 H43 0.9300 . ?
C44 N4 1.376(12) . ?
C44 H44 0.9300 . ?
C45 C46 1.383(12) . ?
C45 C50 1.379(12) . ?
C46 C47 1.392(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.382(12) . ?
C47 C51 1.514(12) . ?
C48 C49 1.377(12) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(12) . ?
C49 C52 1.496(13) . ?
C50 H50 0.9300 . ?
C51 O20 1.241(11) . ?
C51 O19 1.261(11) . ?
C52 O21 1.249(11) . ?
C52 O22 1.272(10) . ?
Cu1 O1 1.933(7) 2 ?
Cu1 O5 1.943(8) . ?
Cu1 O3 1.943(7) . ?
Cu1 N2 2.035(8) . ?
Cu1 O6 2.271(9) . ?
Cu4 O19 1.951(6) . ?
Cu4 O16 1.960(6) 3_577 ?
Cu4 O18 1.963(7) . ?
Cu4 N3 2.034(8) . ?
Cu4 O17 2.246(8) . ?
Cu5 O8 1.937(7) . ?
Cu5 O10 1.945(7) 2_645 ?
Cu5 O11 1.947(7) . ?
Cu5 N1 1.971(8) 1_655 ?
Cu5 O12 2.333(8) . ?
Cu6 O24 1.838(9) . ?
Cu6 O14 1.939(6) 1_655 ?
Cu6 O22 1.948(6) 3_667 ?
Cu6 N4 2.007(8) . ?
Cu6 O23 2.300(9) . ?
N1 Cu5 1.971(8) 1_455 ?
O1 Cu1 1.933(7) 2_545 ?
O5 H5B 0.8494 . ?
O5 H5A 0.8503 . ?
O6 H6A 0.8504 . ?
O6 H6B 0.8497 . ?
O10 Cu5 1.945(7) 2_655 ?
O11 H11B 0.8500 . ?
O11 H11A 0.8194 . ?
O12 H12A 0.8506 . ?
O12 H12 0.8196 . ?
O14 Cu6 1.939(6) 1_455 ?
O16 Cu4 1.960(6) 3_577 ?
O17 H17B 0.8495 . ?
O17 H17A 0.8712 . ?
O18 H18B 0.8506 . ?
O18 H18A 0.8203 . ?
O22 Cu6 1.948(6) 3_667 ?
O23 H23A 0.8499 . ?
O23 H23B 0.8861 . ?
O24 H24B 0.8503 . ?
O24 H24C 0.8500 . ?
 
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
C2 C1 N1 121.3(10) . . ?
C2 C1 H1 119.4 . . ?
N1 C1 H1 119.4 . . ?
C3 C2 C1 122.2(10) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 116.3(10) . . ?
C2 C3 C6 119.9(10) . . ?
C4 C3 C6 123.7(10) . . ?
C3 C4 C5 121.0(10) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N1 C5 C4 123.0(10) . . ?
N1 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C7 C6 C11 117.0(10) . . ?
C7 C6 C3 121.3(10) . . ?
C11 C6 C3 121.7(9) . . ?
C8 C7 C6 122.5(10) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 119.3(10) . . ?
C7 C8 C12 118.5(10) . . ?
C9 C8 C12 122.3(10) . . ?
C10 C9 C8 120.3(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 121.3(10) . . ?
C9 C10 C13 120.7(10) . . ?
C11 C10 C13 118.0(9) . . ?
C10 C11 C6 119.6(10) . . ?
C10 C11 H11 120.2 . . ?
C6 C11 H11 120.2 . . ?
O1 C12 O2 125.3(11) . . ?
O1 C12 C8 117.8(10) . . ?
O2 C12 C8 116.7(11) . . ?
O4 C13 O3 124.4(10) . . ?
O4 C13 C10 119.0(10) . . ?
O3 C13 C10 116.7(9) . . ?
N2 C14 C15 120.0(10) . . ?
N2 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C16 C15 C14 120.9(10) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 116.5(10) . . ?
C15 C16 C19 122.8(9) . . ?
C17 C16 C19 120.7(9) . . ?
C18 C17 C16 121.2(10) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
N2 C18 C17 122.7(10) . . ?
N2 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C20 C19 C24 119.7(9) . . ?
C20 C19 C16 121.6(9) . . ?
C24 C19 C16 118.6(9) . . ?
C19 C20 C21 119.4(10) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.7(10) . . ?
C22 C21 C25 119.5(9) . . ?
C20 C21 C25 119.7(9) . . ?
C21 C22 C23 119.0(10) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 120.5(10) . . ?
C24 C23 C26 120.1(10) . . ?
C22 C23 C26 119.4(9) . . ?
C23 C24 C19 120.5(10) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
O7 C25 O8 123.6(10) . . ?
O7 C25 C21 119.0(9) . . ?
O8 C25 C21 117.4(9) . . ?
O9 C26 O10 124.5(10) . . ?
O9 C26 C23 120.4(10) . . ?
O10 C26 C23 115.2(9) . . ?
N3 C27 C28 121.2(10) . . ?
N3 C27 H27 119.4 . . ?
C28 C27 H27 119.4 . . ?
C27 C28 C29 121.7(10) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 115.1(9) . . ?
C28 C29 C32 120.1(9) . . ?
C30 C29 C32 124.7(9) . . ?
C31 C30 C29 120.3(10) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
N3 C31 C30 124.4(10) . . ?
N3 C31 H31 117.8 . . ?
C30 C31 H31 117.8 . . ?
C33 C32 C37 117.3(9) . . ?
C33 C32 C29 119.5(9) . . ?
C37 C32 C29 123.2(9) . . ?
C34 C33 C32 122.5(9) . . ?
C34 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
C33 C34 C35 119.4(9) . . ?
C33 C34 C39 120.9(9) . . ?
C35 C34 C39 119.8(9) . . ?
C34 C35 C36 120.0(9) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 119.4(9) . . ?
C37 C36 C38 121.2(9) . . ?
C35 C36 C38 119.4(9) . . ?
C36 C37 C32 121.4(9) . . ?
C36 C37 H37 119.3 . . ?
C32 C37 H37 119.3 . . ?
O14 C38 O13 122.5(9) . . ?
O14 C38 C36 118.2(9) . . ?
O13 C38 C36 119.1(9) . . ?
O15 C39 O16 125.7(10) . . ?
O15 C39 C34 121.3(9) . . ?
O16 C39 C34 113.0(9) . . ?
N4 C40 C41 123.2(10) . . ?
N4 C40 H40 118.4 . . ?
C41 C40 H40 118.4 . . ?
C42 C41 C40 121.1(10) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 116.1(9) . . ?
C41 C42 C45 123.6(9) . . ?
C43 C42 C45 120.4(9) . . ?
C42 C43 C44 121.6(10) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
N4 C44 C43 120.5(10) . . ?
N4 C44 H44 119.7 . . ?
C43 C44 H44 119.7 . . ?
C46 C45 C50 117.1(9) . . ?
C46 C45 C42 122.4(9) . . ?
C50 C45 C42 120.5(9) . . ?
C45 C46 C47 121.6(9) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C48 C47 C46 119.3(9) . . ?
C48 C47 C51 121.2(8) . . ?
C46 C47 C51 119.4(8) . . ?
C49 C48 C47 120.5(9) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C48 C49 C50 118.6(9) . . ?
C48 C49 C52 121.3(8) . . ?
C50 C49 C52 119.9(9) . . ?
C49 C50 C45 122.8(9) . . ?
C49 C50 H50 118.6 . . ?
C45 C50 H50 118.6 . . ?
O20 C51 O19 124.6(9) . . ?
O20 C51 C47 119.6(9) . . ?
O19 C51 C47 115.8(8) . . ?
O21 C52 O22 125.4(9) . . ?
O21 C52 C49 120.2(9) . . ?
O22 C52 C49 114.3(8) . . ?
O1 Cu1 O5 86.4(3) 2 . ?
O1 Cu1 O3 167.0(3) 2 . ?
O5 Cu1 O3 91.9(3) . . ?
O1 Cu1 N2 88.2(3) 2 . ?
O5 Cu1 N2 164.6(4) . . ?
O3 Cu1 N2 90.2(3) . . ?
O1 Cu1 O6 92.4(3) 2 . ?
O5 Cu1 O6 102.3(4) . . ?
O3 Cu1 O6 100.6(3) . . ?
N2 Cu1 O6 92.3(3) . . ?
O19 Cu4 O16 175.6(3) . 3_577 ?
O19 Cu4 O18 91.3(3) . . ?
O16 Cu4 O18 88.4(3) 3_577 . ?
O19 Cu4 N3 89.9(3) . . ?
O16 Cu4 N3 88.8(3) 3_577 . ?
O18 Cu4 N3 157.6(3) . . ?
O19 Cu4 O17 93.9(3) . . ?
O16 Cu4 O17 90.4(3) 3_577 . ?
O18 Cu4 O17 106.2(3) . . ?
N3 Cu4 O17 96.0(3) . . ?
O8 Cu5 O10 162.0(3) . 2_645 ?
O8 Cu5 O11 93.9(3) . . ?
O10 Cu5 O11 90.4(3) 2_645 . ?
O8 Cu5 N1 87.0(3) . 1_655 ?
O10 Cu5 N1 89.2(3) 2_645 1_655 ?
O11 Cu5 N1 178.1(3) . 1_655 ?
O8 Cu5 O12 88.2(3) . . ?
O10 Cu5 O12 109.4(3) 2_645 . ?
O11 Cu5 O12 87.4(3) . . ?
N1 Cu5 O12 91.0(3) 1_655 . ?
O24 Cu6 O14 88.9(4) . 1_655 ?
O24 Cu6 O22 86.6(4) . 3_667 ?
O14 Cu6 O22 158.7(3) 1_655 3_667 ?
O24 Cu6 N4 164.5(5) . . ?
O14 Cu6 N4 91.1(3) 1_655 . ?
O22 Cu6 N4 87.9(3) 3_667 . ?
O24 Cu6 O23 104.7(4) . . ?
O14 Cu6 O23 94.4(3) 1_655 . ?
O22 Cu6 O23 106.9(3) 3_667 . ?
N4 Cu6 O23 90.7(3) . . ?
C5 N1 C1 115.9(9) . . ?
C5 N1 Cu5 120.7(7) . 1_455 ?
C1 N1 Cu5 122.4(7) . 1_455 ?
C18 N2 C14 118.7(9) . . ?
C18 N2 Cu1 118.5(7) . . ?
C14 N2 Cu1 122.3(7) . . ?
C31 N3 C27 117.1(9) . . ?
C31 N3 Cu4 126.4(7) . . ?
C27 N3 Cu4 116.4(7) . . ?
C40 N4 C44 117.5(9) . . ?
C40 N4 Cu6 126.3(7) . . ?
C44 N4 Cu6 116.1(7) . . ?
C12 O1 Cu1 131.7(8) . 2_545 ?
C13 O3 Cu1 128.2(7) . . ?
Cu1 O5 H5B 108.4 . . ?
Cu1 O5 H5A 108.6 . . ?
H5B O5 H5A 108.3 . . ?
Cu1 O6 H6A 109.0 . . ?
Cu1 O6 H6B 108.7 . . ?
H6A O6 H6B 108.2 . . ?
C25 O8 Cu5 128.1(7) . . ?
C26 O10 Cu5 134.7(7) . 2_655 ?
Cu5 O11 H11B 109.2 . . ?
Cu5 O11 H11A 109.9 . . ?
H11B O11 H11A 109.8 . . ?
Cu5 O12 H12A 109.2 . . ?
Cu5 O12 H12 109.8 . . ?
H12A O12 H12 109.8 . . ?
C38 O14 Cu6 129.7(6) . 1_455 ?
C39 O16 Cu4 130.2(6) . 3_577 ?
Cu4 O17 H17B 109.2 . . ?
Cu4 O17 H17A 107.5 . . ?
H17B O17 H17A 141.4 . . ?
Cu4 O18 H18B 109.1 . . ?
Cu4 O18 H18A 109.9 . . ?
H18B O18 H18A 109.8 . . ?
C51 O19 Cu4 128.1(6) . . ?
C52 O22 Cu6 131.7(6) . 3_667 ?
Cu6 O23 H23A 109.1 . . ?
Cu6 O23 H23B 116.5 . . ?
H23A O23 H23B 127.4 . . ?
Cu6 O24 H24B 110.8 . . ?
Cu6 O24 H24C 107.7 . . ?
H24B O24 H24C 108.3 . . ?
 
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
N1 C1 C2 C3 3.6(17) . . . . ?
C1 C2 C3 C4 -5.1(16) . . . . ?
C1 C2 C3 C6 170.9(10) . . . . ?
C2 C3 C4 C5 3.0(16) . . . . ?
C6 C3 C4 C5 -172.9(10) . . . . ?
C3 C4 C5 N1 0.8(17) . . . . ?
C2 C3 C6 C7 -28.6(16) . . . . ?
C4 C3 C6 C7 147.2(11) . . . . ?
C2 C3 C6 C11 152.3(10) . . . . ?
C4 C3 C6 C11 -31.9(16) . . . . ?
C11 C6 C7 C8 -0.4(16) . . . . ?
C3 C6 C7 C8 -179.5(10) . . . . ?
C6 C7 C8 C9 1.6(16) . . . . ?
C6 C7 C8 C12 179.9(10) . . . . ?
C7 C8 C9 C10 -0.6(16) . . . . ?
C12 C8 C9 C10 -178.8(10) . . . . ?
C8 C9 C10 C11 -1.7(16) . . . . ?
C8 C9 C10 C13 -179.4(10) . . . . ?
C9 C10 C11 C6 3.0(16) . . . . ?
C13 C10 C11 C6 -179.2(9) . . . . ?
C7 C6 C11 C10 -1.9(15) . . . . ?
C3 C6 C11 C10 177.2(10) . . . . ?
C7 C8 C12 O1 -4.2(16) . . . . ?
C9 C8 C12 O1 174.0(10) . . . . ?
C7 C8 C12 O2 171.3(11) . . . . ?
C9 C8 C12 O2 -10.5(17) . . . . ?
C9 C10 C13 O4 178.9(10) . . . . ?
C11 C10 C13 O4 1.1(16) . . . . ?
C9 C10 C13 O3 -2.3(16) . . . . ?
C11 C10 C13 O3 179.9(10) . . . . ?
N2 C14 C15 C16 -1.9(16) . . . . ?
C14 C15 C16 C17 3.2(15) . . . . ?
C14 C15 C16 C19 -177.7(9) . . . . ?
C15 C16 C17 C18 -2.2(16) . . . . ?
C19 C16 C17 C18 178.6(10) . . . . ?
C16 C17 C18 N2 -0.1(17) . . . . ?
C15 C16 C19 C20 -38.4(15) . . . . ?
C17 C16 C19 C20 140.7(10) . . . . ?
C15 C16 C19 C24 143.5(10) . . . . ?
C17 C16 C19 C24 -37.4(15) . . . . ?
C24 C19 C20 C21 1.9(15) . . . . ?
C16 C19 C20 C21 -176.2(9) . . . . ?
C19 C20 C21 C22 -1.8(15) . . . . ?
C19 C20 C21 C25 178.0(9) . . . . ?
C20 C21 C22 C23 -0.7(15) . . . . ?
C25 C21 C22 C23 179.5(9) . . . . ?
C21 C22 C23 C24 3.1(16) . . . . ?
C21 C22 C23 C26 -179.4(9) . . . . ?
C22 C23 C24 C19 -3.1(16) . . . . ?
C26 C23 C24 C19 179.5(9) . . . . ?
C20 C19 C24 C23 0.5(16) . . . . ?
C16 C19 C24 C23 178.7(9) . . . . ?
C22 C21 C25 O7 -167.9(10) . . . . ?
C20 C21 C25 O7 12.3(15) . . . . ?
C22 C21 C25 O8 11.7(15) . . . . ?
C20 C21 C25 O8 -168.1(9) . . . . ?
C24 C23 C26 O9 -174.0(10) . . . . ?
C22 C23 C26 O9 8.6(16) . . . . ?
C24 C23 C26 O10 4.8(15) . . . . ?
C22 C23 C26 O10 -172.7(9) . . . . ?
N3 C27 C28 C29 2.3(16) . . . . ?
C27 C28 C29 C30 0.9(15) . . . . ?
C27 C28 C29 C32 -179.9(9) . . . . ?
C28 C29 C30 C31 -2.7(15) . . . . ?
C32 C29 C30 C31 178.1(10) . . . . ?
C29 C30 C31 N3 1.6(17) . . . . ?
C28 C29 C32 C33 28.8(15) . . . . ?
C30 C29 C32 C33 -152.1(10) . . . . ?
C28 C29 C32 C37 -150.6(10) . . . . ?
C30 C29 C32 C37 28.5(16) . . . . ?
C37 C32 C33 C34 -2.0(15) . . . . ?
C29 C32 C33 C34 178.6(9) . . . . ?
C32 C33 C34 C35 3.0(16) . . . . ?
C32 C33 C34 C39 -177.6(9) . . . . ?
C33 C34 C35 C36 -2.1(15) . . . . ?
C39 C34 C35 C36 178.5(9) . . . . ?
C34 C35 C36 C37 0.3(15) . . . . ?
C34 C35 C36 C38 -178.3(9) . . . . ?
C35 C36 C37 C32 0.6(15) . . . . ?
C38 C36 C37 C32 179.3(9) . . . . ?
C33 C32 C37 C36 0.2(15) . . . . ?
C29 C32 C37 C36 179.6(9) . . . . ?
C37 C36 C38 O14 -169.9(9) . . . . ?
C35 C36 C38 O14 8.7(14) . . . . ?
C37 C36 C38 O13 5.3(15) . . . . ?
C35 C36 C38 O13 -176.1(9) . . . . ?
C33 C34 C39 O15 -169.9(10) . . . . ?
C35 C34 C39 O15 9.5(16) . . . . ?
C33 C34 C39 O16 8.7(14) . . . . ?
C35 C34 C39 O16 -172.0(9) . . . . ?
N4 C40 C41 C42 2.9(17) . . . . ?
C40 C41 C42 C43 -3.0(15) . . . . ?
C40 C41 C42 C45 176.7(10) . . . . ?
C41 C42 C43 C44 0.2(15) . . . . ?
C45 C42 C43 C44 -179.5(9) . . . . ?
C42 C43 C44 N4 2.8(16) . . . . ?
C41 C42 C45 C46 36.6(15) . . . . ?
C43 C42 C45 C46 -143.7(10) . . . . ?
C41 C42 C45 C50 -142.9(10) . . . . ?
C43 C42 C45 C50 36.8(15) . . . . ?
C50 C45 C46 C47 -1.4(15) . . . . ?
C42 C45 C46 C47 179.0(9) . . . . ?
C45 C46 C47 C48 2.4(15) . . . . ?
C45 C46 C47 C51 -179.7(9) . . . . ?
C46 C47 C48 C49 -2.1(15) . . . . ?
C51 C47 C48 C49 -179.9(9) . . . . ?
C47 C48 C49 C50 0.8(14) . . . . ?
C47 C48 C49 C52 176.5(9) . . . . ?
C48 C49 C50 C45 0.2(15) . . . . ?
C52 C49 C50 C45 -175.6(9) . . . . ?
C46 C45 C50 C49 0.1(15) . . . . ?
C42 C45 C50 C49 179.6(9) . . . . ?
C48 C47 C51 O20 173.7(9) . . . . ?
C46 C47 C51 O20 -4.2(15) . . . . ?
C48 C47 C51 O19 -3.6(14) . . . . ?
C46 C47 C51 O19 178.5(9) . . . . ?
C48 C49 C52 O21 -6.8(15) . . . . ?
C50 C49 C52 O21 168.9(9) . . . . ?
C48 C49 C52 O22 169.1(9) . . . . ?
C50 C49 C52 O22 -15.2(14) . . . . ?
C4 C5 N1 C1 -2.4(15) . . . . ?
C4 C5 N1 Cu5 166.5(8) . . . 1_455 ?
C2 C1 N1 C5 0.3(15) . . . . ?
C2 C1 N1 Cu5 -168.4(8) . . . 1_455 ?
C17 C18 N2 C14 1.6(16) . . . . ?
C17 C18 N2 Cu1 -170.0(8) . . . . ?
C15 C14 N2 C18 -0.6(15) . . . . ?
C15 C14 N2 Cu1 170.6(7) . . . . ?
C30 C31 N3 C27 1.6(16) . . . . ?
C30 C31 N3 Cu4 -174.4(8) . . . . ?
C28 C27 N3 C31 -3.5(15) . . . . ?
C28 C27 N3 Cu4 172.9(8) . . . . ?
C41 C40 N4 C44 0.2(16) . . . . ?
C41 C40 N4 Cu6 -175.6(8) . . . . ?
C43 C44 N4 C40 -3.0(15) . . . . ?
C43 C44 N4 Cu6 173.3(7) . . . . ?
O2 C12 O1 Cu1 -4.4(19) . . . 2_545 ?
C8 C12 O1 Cu1 170.7(7) . . . 2_545 ?
O4 C13 O3 Cu1 0.2(17) . . . . ?
C10 C13 O3 Cu1 -178.5(7) . . . . ?
O7 C25 O8 Cu5 -13.9(16) . . . . ?
C21 C25 O8 Cu5 166.5(6) . . . . ?
O9 C26 O10 Cu5 -4.1(18) . . . 2_655 ?
C23 C26 O10 Cu5 177.1(7) . . . 2_655 ?
O13 C38 O14 Cu6 -7.5(15) . . . 1_455 ?
C36 C38 O14 Cu6 167.6(6) . . . 1_455 ?
O15 C39 O16 Cu4 5.6(17) . . . 3_577 ?
C34 C39 O16 Cu4 -172.9(6) . . . 3_577 ?
O20 C51 O19 Cu4 0.7(16) . . . . ?
C47 C51 O19 Cu4 177.8(6) . . . . ?
O21 C52 O22 Cu6 -5.7(16) . . . 3_667 ?
C49 C52 O22 Cu6 178.7(6) . . . 3_667 ?
 
_refine_diff_density_max    1.637
_refine_diff_density_min   -1.753
_refine_diff_density_rms    0.163

loop_
  _platon_squeeze_void_nr
  _platon_squeeze_void_average_x
  _platon_squeeze_void_average_y
  _platon_squeeze_void_average_z
  _platon_squeeze_void_volume
  _platon_squeeze_void_count_electrons
  _platon_squeeze_void_content
   1  0.115  0.517  0.080        11         4 ' '
   2  0.080  0.673  0.091        20         8 ' '
   3  0.661  0.798  0.208        32        10 ' '
   4  0.339  0.298  0.292        32        10 ' '
   5  0.920  0.173  0.408        20         8 ' '
   6  0.885  0.017  0.420        11         4 ' '
   7  0.080  0.827  0.591        20         8 ' '
   8  0.115  0.983  0.580        11         4 ' '
   9  0.661  0.702  0.708        32        10 ' '
  10  0.339  0.202  0.792        32        10 ' '
  11  0.920  0.327  0.909        20         8 ' '
  12  0.885  0.483  0.920        11         4 ' '
_platon_squeeze_details                           ?

_shelxl_version_number 2013-2



