 
data_UPC-114 
  
_audit_creation_method            'SHELXL-2019/1' 
_shelx_SHELXL_version_number      '2019/1' 
_chemical_name_systematic         ? 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C337 H214 Cu24 N12 O114' 
_chemical_formula_weight          7780.15 

# start Validation Reply Form
_vrf_PLAT420_UPC-114           
;
PROBLEM: D-H Bond Without Acceptor O13 --H13 . Please Check
RESPONSE: Isolated coordinated water molecule without H bond acceptor.
;
# end Validation Reply Form
  
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' 
  
_space_group_crystal_system       tetragonal 
_space_group_IT_number            139 
_space_group_name_H-M_alt         'I 4/m m m' 
_space_group_name_Hall            '-I 4 2' 
  
_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' 
 '-y, x, z' 
 'x, -y, -z' 
 '-x, -y, z' 
 '-y, -x, -z' 
 'y, x, -z' 
 'y, -x, z' 
 '-x, y, -z' 
 'x+1/2, y+1/2, z+1/2' 
 '-y+1/2, x+1/2, z+1/2' 
 'x+1/2, -y+1/2, -z+1/2' 
 '-x+1/2, -y+1/2, z+1/2' 
 '-y+1/2, -x+1/2, -z+1/2' 
 'y+1/2, x+1/2, -z+1/2' 
 'y+1/2, -x+1/2, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'y, -x, -z' 
 '-x, y, z' 
 'x, y, -z' 
 'y, x, z' 
 '-y, -x, z' 
 '-y, x, -z' 
 'x, -y, z' 
 '-x+1/2, -y+1/2, -z+1/2' 
 'y+1/2, -x+1/2, -z+1/2' 
 '-x+1/2, y+1/2, z+1/2' 
 'x+1/2, y+1/2, -z+1/2' 
 'y+1/2, x+1/2, z+1/2' 
 '-y+1/2, -x+1/2, z+1/2' 
 '-y+1/2, x+1/2, -z+1/2' 
 'x+1/2, -y+1/2, z+1/2' 
  
_cell_length_a                    40.980(6) 
_cell_length_b                    40.980(6) 
_cell_length_c                    57.955(12) 
_cell_angle_alpha                 90 
_cell_angle_beta                  90 
_cell_angle_gamma                 90 
_cell_volume                      97328(34) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     9731 
_cell_measurement_theta_min       3.324 
_cell_measurement_theta_max       55.117 
  
_exptl_crystal_description        block 
_exptl_crystal_colour             ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     ? 
_exptl_crystal_density_diffrn     0.530 
_exptl_crystal_F_000              15656 
_exptl_transmission_factor_min    ? 
_exptl_transmission_factor_max    ? 
_exptl_crystal_size_max           0.300 
_exptl_crystal_size_mid           0.250 
_exptl_crystal_size_min           0.220 
_exptl_absorpt_coefficient_mu     0.544 
_shelx_estimated_absorpt_T_min    0.854 
_shelx_estimated_absorpt_T_max    0.890 
_exptl_absorpt_correction_type    multi-scan 
_exptl_absorpt_correction_T_min   0.8537 
_exptl_absorpt_correction_T_max   0.8902 
_exptl_absorpt_process_details    sadabs 
_exptl_absorpt_special_details    ? 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_source                    ? 
_diffrn_measurement_device_type   'Bruker P4' 
_diffrn_measurement_method        'ω scans' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_reflns_number             366404 
_diffrn_reflns_av_unetI/netI      0.0297 
_diffrn_reflns_av_R_equivalents   0.0961 
_diffrn_reflns_limit_h_min        -47 
_diffrn_reflns_limit_h_max        45 
_diffrn_reflns_limit_k_min        -47 
_diffrn_reflns_limit_k_max        47 
_diffrn_reflns_limit_l_min        -67 
_diffrn_reflns_limit_l_max        65 
_diffrn_reflns_theta_min          0.609 
_diffrn_reflns_theta_max          24.400 
_diffrn_reflns_theta_full         24.400 
_diffrn_measured_fraction_theta_max   0.996 
_diffrn_measured_fraction_theta_full  0.996 
_diffrn_reflns_Laue_measured_fraction_max    0.996 
_diffrn_reflns_Laue_measured_fraction_full   0.996 
_diffrn_reflns_point_group_measured_fraction_max   0.996 
_diffrn_reflns_point_group_measured_fraction_full  0.996 
_reflns_number_total              21286 
_reflns_number_gt                 14200 
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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        'Bruker XSCANS' 
_computing_cell_refinement        'Bruker XSCANS' 
_computing_data_reduction         'Bruker SHELXTL' 
_computing_structure_solution     'Bruker SHELXTL' 
_computing_structure_refinement 'SHELXL-2019/1 (Sheldrick, 2019)' 
_computing_molecular_graphics     'Bruker SHELXTL' 
_computing_publication_material   'Bruker SHELXTL' 
_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)+(0.0920P)²+196.9620P] 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          21286 
_refine_ls_number_parameters      515 
_refine_ls_number_restraints      444 
_refine_ls_R_factor_all           0.1219 
_refine_ls_R_factor_gt            0.1045 
_refine_ls_wR_factor_ref          0.2700 
_refine_ls_wR_factor_gt           0.2574 
_refine_ls_goodness_of_fit_ref    1.093 
_refine_ls_restrained_S_all       1.134 
_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_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 
Cu1 Cu 0.37055(2) 0.37055(2) 0.12967(2) 0.0826(2) Uani 1 2 d S T P . . 
Cu2 Cu 0.40300(2) 0.40300(2) 0.09715(2) 0.0851(2) Uani 1 2 d S T P . . 
Cu3 Cu 0.500000 0.23950(3) 0.000000 0.0877(3) Uani 1 4 d S T P . . 
Cu4 Cu 0.500000 0.30440(3) 0.000000 0.0855(3) Uani 1 4 d S T P . . 
Cu5 Cu 0.41923(7) 0.000000 0.000000 0.1780(8) Uani 1 4 d S TU P . . 
Cu6 Cu 0.35165(6) 0.000000 0.000000 0.1802(8) Uani 1 4 d S TU P . . 
Cu7 Cu 0.28118(4) 0.21882(4) 0.250000 0.1775(6) Uani 1 2 d S TU P . . 
Cu8 Cu 0.21229(3) 0.21229(3) 0.21866(3) 0.1974(7) Uani 1 2 d S TU P . . 
N2 N 0.500000 0.2503(3) 0.25321(16) 0.191(4) Uani 1 2 d S T P . . 
H2A H 0.518174 0.244335 0.259310 0.229 Uiso 0.5 1 calc R U P . . 
H2B H 0.481826 0.244110 0.259196 0.229 Uiso 0.5 1 calc R U P . . 
O1 O 0.38092(8) 0.33252(7) 0.11034(5) 0.0920(9) Uani 1 1 d . . . . . 
O2 O 0.40823(8) 0.36024(8) 0.08302(5) 0.0931(9) Uani 1 1 d . . . . . 
O3 O 0.46625(8) 0.24453(7) 0.02398(5) 0.0898(8) Uani 1 1 d . . . . . 
O4 O 0.46684(8) 0.29906(7) 0.02404(5) 0.0881(8) Uani 1 1 d . . . . . 
O5 O 0.41341(17) 0.03282(14) 0.02359(10) 0.1783(17) Uani 1 1 d D U . . . 
O6 O 0.35621(17) 0.03314(14) 0.02379(11) 0.1862(18) Uani 1 1 d D U . . . 
O7 O 0.28911(19) 0.22362(18) 0.21665(13) 0.2039(18) Uani 1 1 d . U . . . 
O8 O 0.2482(2) 0.20153(17) 0.19772(11) 0.2029(18) Uani 1 1 d . U . . . 
O9 O 0.41335(7) 0.36596(8) 0.14404(5) 0.0898(8) Uani 1 1 d . . . . . 
O10 O 0.44093(7) 0.39321(8) 0.11679(5) 0.0894(8) Uani 1 1 d . . . . . 
O11 O 0.21797(19) 0.17166(17) 0.23350(12) 0.2090(18) Uani 1 1 d D U . . . 
O12 O 0.2724(2) 0.17114(19) 0.24773(12) 0.2289(19) Uani 1 1 d D U . . . 
O13 O 0.34525(8) 0.34525(8) 0.15572(9) 0.1119(15) Uani 1 2 d S T P . . 
H13 H 0.326731 0.352840 0.156893 0.168 Uiso 1 1 d R U . . . 
O14 O 0.42966(12) 0.42966(12) 0.07106(12) 0.178(3) Uani 1 2 d S T P . . 
H14 H 0.419680 0.446240 0.067735 0.267 Uiso 1 1 d R U . . . 
O15 O 0.500000 0.18876(17) 0.000000 0.135(3) Uani 1 4 d S T P . . 
H15 H 0.510290 0.182090 0.011181 0.203 Uiso 0.5 1 calc R U P . . 
O16 O 0.500000 0.3555(2) 0.000000 0.166(4) Uani 1 4 d S T P . . 
H16 H 0.511790 0.362212 -0.010410 0.249 Uiso 0.5 1 d R U P . . 
O17 O 0.4697(3) 0.000000 0.000000 0.204(3) Uani 1 4 d S TU P . . 
H17 H 0.476716 0.000000 -0.013810 0.244 Uiso 0.25 2 d R U P . . 
O18 O 0.2996(4) 0.000000 0.000000 0.243(5) Uani 1 4 d S TU P . . 
H18 H 0.292959 0.013900 0.009020 0.365 Uiso 0.5 1 d R U P . . 
O19 O 0.2418(6) 0.2282(6) 0.2430(3) 0.206(2) Uani 0.25 1 d . U P A -1 
H19A H 0.240708 0.248903 0.241993 0.247 Uiso 0.25 1 d R U P A -1 
H19B H 0.231338 0.222883 0.255073 0.247 Uiso 0.25 1 d R U P A -1 
C1 C 0.39649(9) 0.33411(8) 0.09181(6) 0.0860(12) Uani 1 1 d DG . . . . 
C2 C 0.45726(8) 0.27290(8) 0.03152(5) 0.0802(11) Uani 1 1 d DG . . . . 
C3 C 0.40542(5) 0.30305(6) 0.08062(4) 0.0884(12) Uani 1 1 d DG . . . . 
C4 C 0.42626(5) 0.30187(5) 0.06143(3) 0.0822(11) Uani 1 1 d G . . . . 
H4 H 0.433890 0.321244 0.055050 0.099 Uiso 1 1 calc R U . . . 
C5 C 0.43552(6) 0.27291(5) 0.05199(4) 0.0899(13) Uani 1 1 d DG . . . . 
C6 C 0.42534(8) 0.24296(6) 0.06169(5) 0.1194(19) Uani 1 1 d G . . . . 
H6 H 0.432235 0.223324 0.055286 0.143 Uiso 1 1 calc R U . . . 
C7 C 0.40492(10) 0.24304(6) 0.08088(6) 0.1175(18) Uani 1 1 d DG . . . . 
C8 C 0.39621(8) 0.27386(6) 0.09024(5) 0.1105(17) Uani 1 1 d G . . . . 
H8 H 0.383607 0.274294 0.103577 0.133 Uiso 1 1 calc R U . . . 
C9 C 0.3850(2) 0.04347(19) 0.02992(16) 0.180(3) Uani 1 1 d D U . . . 
C10 C 0.3851(2) 0.07275(15) 0.04632(12) 0.144(2) Uani 1 1 d D U . . . 
C11 C 0.3544(2) 0.08411(16) 0.05241(12) 0.145(2) Uani 1 1 d . U . . . 
H11 H 0.335519 0.075116 0.046135 0.174 Uiso 1 1 calc R U . . . 
C12 C 0.35299(17) 0.10961(15) 0.06835(12) 0.152(2) Uani 1 1 d G U . . . 
H12 H 0.332872 0.116493 0.073951 0.182 Uiso 1 1 calc R U . . . 
C13 C 0.38098(15) 0.12463(12) 0.07586(9) 0.193(3) Uani 1 1 d DG U . . . 
C14 C 0.41083(14) 0.11394(11) 0.06825(10) 0.155(2) Uani 1 1 d G U . . . 
H14A H 0.430220 0.123778 0.072851 0.186 Uiso 1 1 calc R U . . . 
C15 C 0.41028(16) 0.08719(14) 0.05308(11) 0.145(2) Uani 1 1 d G U . . . 
H15A H 0.430223 0.079596 0.047625 0.174 Uiso 1 1 calc R U . . . 
C16 C 0.2771(3) 0.2115(3) 0.20081(16) 0.203(5) Uani 1 1 d D . . . . 
C17 C 0.2991(4) 0.2012(3) 0.18101(18) 0.234(6) Uani 1 1 d D . . . . 
C18 C 0.3319(3) 0.2097(3) 0.18138(14) 0.196(4) Uani 1 1 d . . . . . 
H18A H 0.339721 0.220194 0.194464 0.235 Uiso 1 1 calc R U . . . 
C19 C 0.35398(11) 0.20351(8) 0.16353(5) 0.193(4) Uani 1 1 d G . . . . 
H19 H 0.375790 0.209533 0.164728 0.232 Uiso 1 1 calc R U . . . 
C20 C 0.34204(9) 0.18802(7) 0.14392(6) 0.203(5) Uani 1 1 d DG . . . . 
C21 C 0.30939(10) 0.17890(8) 0.14278(7) 0.231(5) Uani 1 1 d G . . . . 
H21 H 0.301413 0.168542 0.129659 0.277 Uiso 1 1 calc R U . . . 
C22 C 0.28868(12) 0.18527(10) 0.16124(9) 0.242(6) Uani 1 1 d G . . . . 
H22 H 0.267026 0.178603 0.160291 0.291 Uiso 1 1 calc R U . . . 
N1 N 0.35230(10) 0.13123(8) 0.11860(7) 0.320(5) Uani 1 1 d G U . . . 
H1A H 0.351799 0.113631 0.110519 0.384 Uiso 1 1 calc R U . . . 
H1B H 0.342750 0.131890 0.131802 0.384 Uiso 1 1 calc R U . . . 
C23 C 0.39523(8) 0.21157(7) 0.09298(5) 0.148(3) Uani 1 1 d DG . . . . 
C24 C 0.39640(10) 0.18241(8) 0.08073(6) 0.181(4) Uani 1 1 d DG . . . . 
H24 H 0.406695 0.181625 0.066446 0.218 Uiso 1 1 calc R U . . . 
C25 C 0.38216(10) 0.15443(8) 0.08985(7) 0.234(6) Uani 1 1 d DG . . . . 
C26 C 0.36676(9) 0.15561(7) 0.11121(6) 0.208(4) Uani 1 1 d DG U . . . 
C27 C 0.36559(8) 0.18477(6) 0.12347(5) 0.177(3) Uani 1 1 d DG . . . . 
C28 C 0.37982(7) 0.21275(6) 0.11435(5) 0.183(4) Uani 1 1 d G . . . . 
H28 H 0.379040 0.232245 0.122543 0.220 Uiso 1 1 calc R U . . . 
C29 C 0.43958(7) 0.37712(6) 0.13522(5) 0.0795(11) Uani 1 1 d G . . . . 
C30 C 0.50000(8) 0.37763(7) 0.13578(6) 0.0870(17) Uani 1 2 d G T P . . 
H30 H 0.500002 0.390581 0.122597 0.104 Uiso 1 2 calc R U P . . 
C31 C 0.47077(7) 0.36801(6) 0.14557(5) 0.0891(12) Uani 1 1 d G . . . . 
C32 C 0.47148(7) 0.34851(7) 0.16540(5) 0.1071(16) Uani 1 1 d G . . . . 
H32 H 0.451731 0.341880 0.171764 0.129 Uiso 1 1 calc R U . . . 
C33 C 0.500000 0.3386(2) 0.17602(14) 0.115(3) Uani 1 2 d S T P . . 
C34 C 0.2433(2) 0.16314(19) 0.24335(10) 0.205(3) Uani 1 1 d D U . . . 
C35 C 0.2352(3) 0.1286(2) 0.25086(16) 0.186(3) Uani 1 1 d D U . . . 
C36 C 0.2076(2) 0.1094(2) 0.24878(16) 0.192(3) Uani 1 1 d . U . . . 
H36 H 0.191283 0.118433 0.239688 0.230 Uiso 1 1 calc R U . . . 
C37 C 0.20028(14) 0.08013(13) 0.25744(8) 0.140(2) Uani 1 1 d G U . . . 
H37 H 0.178999 0.072259 0.257734 0.168 Uiso 1 1 calc R U . . . 
C38 C 0.22515(14) 0.06296(12) 0.26563(8) 0.185(3) Uani 1 1 d G U . . . 
C39 C 0.25603(13) 0.07679(11) 0.26739(8) 0.217(3) Uani 1 1 d G U . . . 
H39 H 0.273047 0.064953 0.273914 0.260 Uiso 1 1 calc R U . . . 
C40 C 0.26146(12) 0.10830(11) 0.25939(6) 0.164(2) Uani 1 1 d G U . . . 
H40 H 0.282581 0.116598 0.259533 0.197 Uiso 1 1 calc R U . . . 
C41 C 0.50000(15) 0.31551(14) 0.19633(9) 0.154(4) Uani 1 2 d G T P . . 
C42 C 0.47179(13) 0.30578(13) 0.20660(9) 0.170(3) Uani 1 1 d G . . . . 
H42 H 0.452732 0.316483 0.202283 0.204 Uiso 1 1 calc R U . . . 
C43 C 0.46901(12) 0.28076(12) 0.22328(8) 0.180(4) Uani 1 1 d G . . . . 
C44 C 0.50000(13) 0.27082(15) 0.23286(10) 0.164(4) Uani 1 2 d G T P . . 
C45 C 0.5000(7) -0.0027(6) 0.0191(4) 0.136(9) Uani 0.25 2 d G TU P . . 
H45 H 0.500004 -0.005095 0.035089 0.163 Uiso 0.25 2 d R U P . . 
  
  
_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 O9 1.951(3) . ? 
Cu1 O9 1.951(3) 21 ? 
Cu1 O1 1.966(3) 21 ? 
Cu1 O1 1.966(3) . ? 
Cu1 O13 2.105(5) . ? 
Cu1 Cu2 2.6621(11) . ? 
Cu2 O2 1.946(3) 21 ? 
Cu2 O2 1.946(3) . ? 
Cu2 O10 1.968(3) . ? 
Cu2 O10 1.968(3) 21 ? 
Cu2 O14 2.162(6) . ? 
Cu3 O3 1.972(3) . ? 
Cu3 O3 1.972(3) 19_655 ? 
Cu3 O3 1.972(3) 20 ? 
Cu3 O3 1.972(3) 8_655 ? 
Cu3 O15 2.079(7) . ? 
Cu3 Cu4 2.6597(16) . ? 
Cu4 O4 1.958(3) 20 ? 
Cu4 O4 1.958(3) 19_655 ? 
Cu4 O4 1.958(3) 8_655 ? 
Cu4 O4 1.958(3) . ? 
Cu4 O16 2.096(8) . ? 
Cu5 O5 1.932(6) 3 ? 
Cu5 O5 1.932(6) 24 ? 
Cu5 O5 1.932(6) 20 ? 
Cu5 O5 1.933(6) . ? 
Cu5 O17 2.070(14) . ? 
Cu5 Cu6 2.769(4) . ? 
Cu6 O6 1.944(6) 3 ? 
Cu6 O6 1.944(6) 24 ? 
Cu6 O6 1.944(6) 20 ? 
Cu6 O6 1.944(6) . ? 
Cu6 O18 2.132(15) . ? 
Cu7 O19 1.71(3) . ? 
Cu7 O7 1.970(7) . ? 
Cu7 O7 1.970(7) 13 ? 
Cu7 O12 1.991(8) 13 ? 
Cu7 O12 1.991(8) . ? 
Cu7 H19B 2.0705 . ? 
Cu8 O11 1.889(7) . ? 
Cu8 O11 1.889(7) 21 ? 
Cu8 O8 1.958(7) 21 ? 
Cu8 O8 1.958(7) . ? 
Cu8 O19 1.97(2) . ? 
N2 C44 1.448(9) . ? 
N2 H2A 0.8600 . ? 
N2 H2B 0.8600 . ? 
O1 C1 1.251(4) . ? 
O2 C1 1.280(4) . ? 
O3 C2 1.296(4) . ? 
O4 C2 1.221(4) . ? 
O5 C9 1.297(7) . ? 
O6 C9 1.302(7) . ? 
O7 C16 1.154(10) . ? 
O8 C16 1.264(11) . ? 
O9 C29 1.275(4) . ? 
O10 C29 1.257(4) . ? 
O11 C34 1.236(7) . ? 
O12 C34 1.261(7) . ? 
O13 H13 0.8230 . ? 
O13 H13 0.8230 21 ? 
O14 H14 0.8160 . ? 
O14 H14 0.8162 21 ? 
O15 H15 0.8200 . ? 
O15 H15 0.82(13) 19_655 ? 
O15 H15 0.82(13) 20 ? 
O15 H15 0.8202 8_655 ? 
O16 H16 0.8198 . ? 
O16 H16 0.8197 19_655 ? 
O16 H16 0.8197 20 ? 
O16 H16 0.8197 8_655 ? 
O17 C45 1.67(4) . ? 
O17 C45 1.67(4) 20 ? 
O17 C45 1.667(14) 4_655 ? 
O17 C45 1.667(15) 17_655 ? 
O17 H17 0.8499 . ? 
O17 H17 0.8499 3 ? 
O18 H18 0.8200 . ? 
O18 H18 0.8200 3 ? 
O18 H18 0.8200 20 ? 
O18 H18 0.8200 24 ? 
O19 H19A 0.8499 . ? 
O19 H19B 0.8495 . ? 
C1 C3 1.4749(13) . ? 
C2 C5 1.4836(13) . ? 
C3 C8 1.3725(12) . ? 
C3 C4 1.4028(13) . ? 
C4 C5 1.3610(12) . ? 
C4 H4 0.9300 . ? 
C5 C6 1.4128(13) . ? 
C6 C7 1.3922(12) . ? 
C6 H6 0.9300 . ? 
C7 C8 1.4201(13) . ? 
C7 C23 1.521(3) . ? 
C8 H8 0.9300 . ? 
C9 C10 1.531(5) . ? 
C10 C15 1.252(9) . ? 
C10 C11 1.388(10) . ? 
C11 C12 1.396(8) . ? 
C11 H11 0.9300 . ? 
C12 C13 1.372(4) . ? 
C12 H12 0.9300 . ? 
C13 C14 1.372(4) . ? 
C13 C25 1.467(5) . ? 
C14 C15 1.405(4) . ? 
C14 H14A 0.9300 . ? 
C15 H15A 0.9300 . ? 
C16 C17 1.520(5) . ? 
C17 C22 1.386(13) . ? 
C17 C18 1.387(15) . ? 
C18 C19 1.397(9) . ? 
C18 H18A 0.9300 . ? 
C19 C20 1.3907 . ? 
C19 H19 0.9300 . ? 
C20 C21 1.3907 . ? 
C20 C27 1.5344 . ? 
C21 C22 1.3907 . ? 
C21 H21 0.9300 . ? 
C22 H22 0.9300 . ? 
N1 C26 1.2379 . ? 
N1 H1A 0.8600 . ? 
N1 H1B 0.8600 . ? 
C23 C24 1.3907 . ? 
C23 C28 1.3908 . ? 
C24 C25 1.3907 . ? 
C24 H24 0.9300 . ? 
C25 C26 1.3907 . ? 
C26 C27 1.3908 . ? 
C27 C28 1.3908 . ? 
C28 H28 0.9300 . ? 
C29 C31 1.4604 . ? 
C30 C31 1.383(5) 19_655 ? 
C30 C31 1.3831 . ? 
C30 H30 0.9300 . ? 
C31 C32 1.4000 . ? 
C32 C33 1.382(5) . ? 
C32 H32 0.9300 . ? 
C33 C41 1.510(8) . ? 
C34 C35 1.519(5) . ? 
C35 C36 1.381(11) . ? 
C35 C40 1.448(11) . ? 
C36 C37 1.333(10) . ? 
C36 H36 0.9300 . ? 
C37 C38 1.3261 . ? 
C37 H37 0.9300 . ? 
C38 C39 1.3900 . ? 
C38 C43 1.479(8) 13 ? 
C39 C40 1.3900 . ? 
C39 H39 0.9300 . ? 
C40 H40 0.9300 . ? 
C41 C42 1.3600 . ? 
C41 C42 1.360(10) 19_655 ? 
C42 C43 1.4139 . ? 
C42 H42 0.9300 . ? 
C43 C44 1.4448 . ? 
C45 C45 0.22(5) 4_655 ? 
C45 H45 0.9296 . ? 
C45 H45 0.978(15) 4_655 ? 
  
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 
O9 Cu1 O9 89.5(2) . 21 ? 
O9 Cu1 O1 167.69(13) . 21 ? 
O9 Cu1 O1 88.43(14) 21 21 ? 
O9 Cu1 O1 88.42(14) . . ? 
O9 Cu1 O1 167.69(13) 21 . ? 
O1 Cu1 O1 91.0(2) 21 . ? 
O9 Cu1 O13 95.11(13) . . ? 
O9 Cu1 O13 95.11(13) 21 . ? 
O1 Cu1 O13 97.16(13) 21 . ? 
O1 Cu1 O13 97.16(13) . . ? 
O9 Cu1 Cu2 84.35(9) . . ? 
O9 Cu1 Cu2 84.34(9) 21 . ? 
O1 Cu1 Cu2 83.38(9) 21 . ? 
O1 Cu1 Cu2 83.38(9) . . ? 
O13 Cu1 Cu2 179.22(14) . . ? 
O2 Cu2 O2 91.2(2) 21 . ? 
O2 Cu2 O10 167.72(13) 21 . ? 
O2 Cu2 O10 88.44(14) . . ? 
O2 Cu2 O10 88.43(14) 21 21 ? 
O2 Cu2 O10 167.72(13) . 21 ? 
O10 Cu2 O10 89.30(19) . 21 ? 
O2 Cu2 O14 96.02(17) 21 . ? 
O2 Cu2 O14 96.02(17) . . ? 
O10 Cu2 O14 96.22(17) . . ? 
O10 Cu2 O14 96.23(17) 21 . ? 
O2 Cu2 Cu1 84.45(9) 21 . ? 
O2 Cu2 Cu1 84.45(9) . . ? 
O10 Cu2 Cu1 83.30(9) . . ? 
O10 Cu2 Cu1 83.30(9) 21 . ? 
O14 Cu2 Cu1 179.3(2) . . ? 
O3 Cu3 O3 89.10(19) . 19_655 ? 
O3 Cu3 O3 89.64(19) . 20 ? 
O3 Cu3 O3 168.00(19) 19_655 20 ? 
O3 Cu3 O3 168.00(19) . 8_655 ? 
O3 Cu3 O3 89.64(19) 19_655 8_655 ? 
O3 Cu3 O3 89.11(19) 20 8_655 ? 
O3 Cu3 O15 96.00(9) . . ? 
O3 Cu3 O15 96.00(9) 19_655 . ? 
O3 Cu3 O15 96.00(9) 20 . ? 
O3 Cu3 O15 96.00(9) 8_655 . ? 
O3 Cu3 Cu4 84.00(9) . . ? 
O3 Cu3 Cu4 84.00(9) 19_655 . ? 
O3 Cu3 Cu4 84.00(9) 20 . ? 
O3 Cu3 Cu4 84.00(9) 8_655 . ? 
O15 Cu3 Cu4 180.0 . . ? 
O4 Cu4 O4 167.17(18) 20 19_655 ? 
O4 Cu4 O4 87.89(19) 20 8_655 ? 
O4 Cu4 O4 90.68(19) 19_655 8_655 ? 
O4 Cu4 O4 90.69(19) 20 . ? 
O4 Cu4 O4 87.88(19) 19_655 . ? 
O4 Cu4 O4 167.17(18) 8_655 . ? 
O4 Cu4 O16 96.42(9) 20 . ? 
O4 Cu4 O16 96.42(9) 19_655 . ? 
O4 Cu4 O16 96.42(9) 8_655 . ? 
O4 Cu4 O16 96.42(9) . . ? 
O4 Cu4 Cu3 83.58(9) 20 . ? 
O4 Cu4 Cu3 83.58(9) 19_655 . ? 
O4 Cu4 Cu3 83.58(9) 8_655 . ? 
O4 Cu4 Cu3 83.58(9) . . ? 
O16 Cu4 Cu3 180.0 . . ? 
O5 Cu5 O5 90.0(4) 3 24 ? 
O5 Cu5 O5 88.2(3) 3 20 ? 
O5 Cu5 O5 165.8(4) 24 20 ? 
O5 Cu5 O5 165.8(4) 3 . ? 
O5 Cu5 O5 88.2(3) 24 . ? 
O5 Cu5 O5 90.0(4) 20 . ? 
O5 Cu5 O17 97.1(2) 3 . ? 
O5 Cu5 O17 97.1(2) 24 . ? 
O5 Cu5 O17 97.1(2) 20 . ? 
O5 Cu5 O17 97.1(2) . . ? 
O5 Cu5 Cu6 82.9(2) 3 . ? 
O5 Cu5 Cu6 82.9(2) 24 . ? 
O5 Cu5 Cu6 82.9(2) 20 . ? 
O5 Cu5 Cu6 82.9(2) . . ? 
O17 Cu5 Cu6 180.0 . . ? 
O6 Cu6 O6 90.3(4) 3 24 ? 
O6 Cu6 O6 88.6(4) 3 20 ? 
O6 Cu6 O6 169.0(4) 24 20 ? 
O6 Cu6 O6 169.0(4) 3 . ? 
O6 Cu6 O6 88.6(4) 24 . ? 
O6 Cu6 O6 90.3(4) 20 . ? 
O6 Cu6 O18 95.5(2) 3 . ? 
O6 Cu6 O18 95.5(2) 24 . ? 
O6 Cu6 O18 95.5(2) 20 . ? 
O6 Cu6 O18 95.5(2) . . ? 
O6 Cu6 Cu5 84.5(2) 3 . ? 
O6 Cu6 Cu5 84.5(2) 24 . ? 
O6 Cu6 Cu5 84.5(2) 20 . ? 
O6 Cu6 Cu5 84.5(2) . . ? 
O18 Cu6 Cu5 180.0 . . ? 
O19 Cu7 O7 84.3(7) . . ? 
O19 Cu7 O7 100.1(7) . 13 ? 
O7 Cu7 O7 174.7(5) . 13 ? 
O19 Cu7 O12 154.4(7) . 13 ? 
O7 Cu7 O12 83.4(3) . 13 ? 
O7 Cu7 O12 93.6(3) 13 13 ? 
O19 Cu7 O12 92.0(8) . . ? 
O7 Cu7 O12 93.6(3) . . ? 
O7 Cu7 O12 83.4(3) 13 . ? 
O12 Cu7 O12 111.0(5) 13 . ? 
O19 Cu7 H19B 23.6 . . ? 
O7 Cu7 H19B 107.1 . . ? 
O7 Cu7 H19B 77.0 13 . ? 
O12 Cu7 H19B 160.8 13 . ? 
O12 Cu7 H19B 84.8 . . ? 
O11 Cu8 O11 90.6(4) . 21 ? 
O11 Cu8 O8 166.6(3) . 21 ? 
O11 Cu8 O8 89.5(3) 21 21 ? 
O11 Cu8 O8 89.5(3) . . ? 
O11 Cu8 O8 166.6(3) 21 . ? 
O8 Cu8 O8 87.4(4) 21 . ? 
O11 Cu8 O19 83.7(8) . . ? 
O11 Cu8 O19 100.1(8) 21 . ? 
O8 Cu8 O19 109.4(7) 21 . ? 
O8 Cu8 O19 93.3(8) . . ? 
C44 N2 H2A 120.0 . . ? 
C44 N2 H2B 120.0 . . ? 
H2A N2 H2B 120.0 . . ? 
C1 O1 Cu1 123.9(3) . . ? 
C1 O2 Cu2 123.0(2) . . ? 
C2 O3 Cu3 122.1(2) . . ? 
C2 O4 Cu4 125.0(2) . . ? 
C9 O5 Cu5 123.0(5) . . ? 
C9 O6 Cu6 120.5(5) . . ? 
C16 O7 Cu7 131.8(7) . . ? 
C16 O8 Cu8 122.9(6) . . ? 
C29 O9 Cu1 123.5(2) . . ? 
C29 O10 Cu2 124.3(2) . . ? 
C34 O11 Cu8 124.3(6) . . ? 
C34 O12 Cu7 116.0(6) . . ? 
Cu1 O13 H13 109.1 . . ? 
Cu1 O13 H13 109.10(3) . 21 ? 
H13 O13 H13 133.6 . 21 ? 
Cu2 O14 H14 109.4 . . ? 
Cu2 O14 H14 109.416(3) . 21 ? 
H14 O14 H14 141.2 . 21 ? 
Cu3 O15 H15 109.5 . . ? 
Cu3 O15 H15 109(3) . 19_655 ? 
H15 O15 H15 61.9 . 19_655 ? 
Cu3 O15 H15 109(3) . 20 ? 
H15 O15 H15 104.4 . 20 ? 
H15 O15 H15 141.1 19_655 20 ? 
Cu3 O15 H15 109.463(18) . 8_655 ? 
H15 O15 H15 141.1 . 8_655 ? 
H15 O15 H15 104.4 19_655 8_655 ? 
H15 O15 H15 61.9 20 8_655 ? 
Cu4 O16 H16 109.5 . . ? 
Cu4 O16 H16 109.483(3) . 19_655 ? 
H16 O16 H16 72.2 . 19_655 ? 
Cu4 O16 H16 109.483(3) . 20 ? 
H16 O16 H16 94.8 . 20 ? 
H16 O16 H16 141.0 19_655 20 ? 
Cu4 O16 H16 109.483(2) . 8_655 ? 
H16 O16 H16 141.0 . 8_655 ? 
H16 O16 H16 94.8 19_655 8_655 ? 
H16 O16 H16 72.2 20 8_655 ? 
C45 O17 C45 83.4(9) . 20 ? 
C45 O17 C45 7.6(16) . 4_655 ? 
C45 O17 C45 83.9(16) 20 4_655 ? 
C45 O17 C45 83.9(17) . 17_655 ? 
C45 O17 C45 7.6(19) 20 17_655 ? 
C45 O17 C45 83(3) 4_655 17_655 ? 
C45 O17 Cu5 138.1(5) . . ? 
C45 O17 Cu5 138.1(5) 20 . ? 
C45 O17 Cu5 138.0(14) 4_655 . ? 
C45 O17 Cu5 138.0(15) 17_655 . ? 
C45 O17 H17 112.1 . . ? 
C45 O17 H17 28.8 20 . ? 
C45 O17 H17 112.1 4_655 . ? 
C45 O17 H17 28.8 17_655 . ? 
Cu5 O17 H17 109.7 . . ? 
C45 O17 H17 28.8(5) . 3 ? 
C45 O17 H17 112.1(5) 20 3 ? 
C45 O17 H17 28.8(12) 4_655 3 ? 
C45 O17 H17 112.1(14) 17_655 3 ? 
Cu5 O17 H17 109.665(6) . 3 ? 
H17 O17 H17 140.7 . 3 ? 
Cu6 O18 H18 109.5 . . ? 
Cu6 O18 H18 109.467(2) . 3 ? 
H18 O18 H18 141.1 . 3 ? 
Cu6 O18 H18 109.467(2) . 20 ? 
H18 O18 H18 79.2 . 20 ? 
H18 O18 H18 88.0 3 20 ? 
Cu6 O18 H18 109.467(2) . 24 ? 
H18 O18 H18 88.0 . 24 ? 
H18 O18 H18 79.2 3 24 ? 
H18 O18 H18 141.1 20 24 ? 
Cu7 O19 Cu8 132.5(15) . . ? 
Cu7 O19 H19A 107.0 . . ? 
Cu8 O19 H19A 104.4 . . ? 
Cu7 O19 H19B 102.9 . . ? 
Cu8 O19 H19B 101.2 . . ? 
H19A O19 H19B 106.7 . . ? 
O1 C1 O2 125.3(3) . . ? 
O1 C1 C3 117.3(2) . . ? 
O2 C1 C3 117.0(2) . . ? 
O4 C2 O3 125.2(3) . . ? 
O4 C2 C5 118.5(2) . . ? 
O3 C2 C5 116.1(2) . . ? 
C8 C3 C4 117.3 . . ? 
C8 C3 C1 120.3 . . ? 
C4 C3 C1 122.0 . . ? 
C5 C4 C3 121.2 . . ? 
C5 C4 H4 119.4 . . ? 
C3 C4 H4 119.4 . . ? 
C4 C5 C6 121.0 . . ? 
C4 C5 C2 119.3 . . ? 
C6 C5 C2 119.7 . . ? 
C7 C6 C5 119.6 . . ? 
C7 C6 H6 120.2 . . ? 
C5 C6 H6 120.2 . . ? 
C6 C7 C8 117.3 . . ? 
C6 C7 C23 121.57(19) . . ? 
C8 C7 C23 120.84(19) . . ? 
C3 C8 C7 123.4 . . ? 
C3 C8 H8 118.3 . . ? 
C7 C8 H8 118.3 . . ? 
O5 C9 O6 128.8(7) . . ? 
O5 C9 C10 115.8(7) . . ? 
O6 C9 C10 115.3(8) . . ? 
C15 C10 C11 120.6(6) . . ? 
C15 C10 C9 124.6(7) . . ? 
C11 C10 C9 114.7(7) . . ? 
C10 C11 C12 117.1(7) . . ? 
C10 C11 H11 121.4 . . ? 
C12 C11 H11 121.4 . . ? 
C13 C12 C11 120.8(4) . . ? 
C13 C12 H12 119.6 . . ? 
C11 C12 H12 119.6 . . ? 
C14 C13 C12 120.0 . . ? 
C14 C13 C25 114.4(4) . . ? 
C12 C13 C25 125.2(4) . . ? 
C13 C14 C15 115.8 . . ? 
C13 C14 H14A 122.1 . . ? 
C15 C14 H14A 122.1 . . ? 
C10 C15 C14 125.3(4) . . ? 
C10 C15 H15A 117.4 . . ? 
C14 C15 H15A 117.4 . . ? 
O7 C16 O8 130.7(9) . . ? 
O7 C16 C17 117.8(11) . . ? 
O8 C16 C17 111.0(10) . . ? 
C22 C17 C18 115.4(7) . . ? 
C22 C17 C16 124.8(11) . . ? 
C18 C17 C16 119.6(11) . . ? 
C17 C18 C19 124.8(9) . . ? 
C17 C18 H18A 117.6 . . ? 
C19 C18 H18A 117.6 . . ? 
C20 C19 C18 117.3(5) . . ? 
C20 C19 H19 121.3 . . ? 
C18 C19 H19 121.3 . . ? 
C19 C20 C21 120.0 . . ? 
C19 C20 C27 116.7 . . ? 
C21 C20 C27 123.0 . . ? 
C22 C21 C20 120.0 . . ? 
C22 C21 H21 120.0 . . ? 
C20 C21 H21 120.0 . . ? 
C17 C22 C21 122.4(5) . . ? 
C17 C22 H22 118.8 . . ? 
C21 C22 H22 118.8 . . ? 
C26 N1 H1A 120.0 . . ? 
C26 N1 H1B 120.0 . . ? 
H1A N1 H1B 120.0 . . ? 
C24 C23 C28 120.0 . . ? 
C24 C23 C7 118.96(15) . . ? 
C28 C23 C7 119.98(16) . . ? 
C25 C24 C23 120.0 . . ? 
C25 C24 H24 120.0 . . ? 
C23 C24 H24 120.0 . . ? 
C26 C25 C24 120.0 . . ? 
C26 C25 C13 120.4(3) . . ? 
C24 C25 C13 119.4(3) . . ? 
N1 C26 C25 119.8 . . ? 
N1 C26 C27 120.0 . . ? 
C25 C26 C27 120.0 . . ? 
C28 C27 C26 120.0 . . ? 
C28 C27 C20 119.1 . . ? 
C26 C27 C20 119.4 . . ? 
C23 C28 C27 120.0 . . ? 
C23 C28 H28 120.0 . . ? 
C27 C28 H28 120.0 . . ? 
O10 C29 O9 124.5(3) . . ? 
O10 C29 C31 116.4(2) . . ? 
O9 C29 C31 118.77(19) . . ? 
C31 C30 C31 120.00(14) 19_655 . ? 
C31 C30 H30 120.0 19_655 . ? 
C31 C30 H30 120.0 . . ? 
C30 C31 C32 118.8 . . ? 
C30 C31 C29 121.1 . . ? 
C32 C31 C29 120.1 . . ? 
C33 C32 C31 123.4(3) . . ? 
C33 C32 H32 118.3 . . ? 
C31 C32 H32 118.3 . . ? 
C32 C33 C32 115.5(6) . 19_655 ? 
C32 C33 C41 122.1(4) . . ? 
C32 C33 C41 122.1(4) 19_655 . ? 
O11 C34 O12 144.5(9) . . ? 
O11 C34 C35 102.1(8) . . ? 
O12 C34 C35 113.1(8) . . ? 
C36 C35 C40 108.1(8) . . ? 
C36 C35 C34 133.4(10) . . ? 
C40 C35 C34 118.0(8) . . ? 
C37 C36 C35 131.6(10) . . ? 
C37 C36 H36 114.2 . . ? 
C35 C36 H36 114.2 . . ? 
C38 C37 C36 115.9(5) . . ? 
C38 C37 H37 122.0 . . ? 
C36 C37 H37 122.0 . . ? 
C37 C38 C39 120.6 . . ? 
C37 C38 C43 120.0(3) . 13 ? 
C39 C38 C43 118.6(3) . 13 ? 
C38 C39 C40 120.0 . . ? 
C38 C39 H39 120.0 . . ? 
C40 C39 H39 120.0 . . ? 
C39 C40 C35 121.9(4) . . ? 
C39 C40 H40 119.1 . . ? 
C35 C40 H40 119.1 . . ? 
C42 C41 C42 116.4(3) . 19_655 ? 
C42 C41 C33 121.7(3) . . ? 
C42 C41 C33 121.7(5) 19_655 . ? 
C41 C42 C43 125.5 . . ? 
C41 C42 H42 117.3 . . ? 
C43 C42 H42 117.3 . . ? 
C42 C43 C44 113.4 . . ? 
C42 C43 C38 119.2(2) . 13 ? 
C44 C43 C38 124.4(3) . 13 ? 
C43 C44 C43 123.1(2) 19_655 . ? 
C43 C44 N2 118.5(4) 19_655 . ? 
C43 C44 N2 118.5(2) . . ? 
C45 C45 O17 86(10) 4_655 . ? 
C45 C45 O17 86(10) 4_655 17_655 ? 
O17 C45 O17 96.1(17) . 17_655 ? 
C45 C45 H45 96.1 4_655 . ? 
O17 C45 H45 131.9 . . ? 
O17 C45 H45 132.0 17_655 . ? 
C45 C45 H17 84(10) 4_655 17_655 ? 
O17 C45 H17 119(2) . 17_655 ? 
O17 C45 H17 23.9(6) 17_655 17_655 ? 
H45 C45 H17 108.4 . 17_655 ? 
C45 C45 H17 84(10) 4_655 3 ? 
O17 C45 H17 23.9(8) . 3 ? 
O17 C45 H17 119(3) 17_655 3 ? 
H45 C45 H17 108.4 . 3 ? 
H17 C45 H17 142.0 17_655 3 ? 
C45 C45 H45 71(2) 4_655 4_655 ? 
O17 C45 H45 127(4) . 4_655 ? 
O17 C45 H45 127(3) 17_655 4_655 ? 
H45 C45 H45 25.1 . 4_655 ? 
H17 C45 H45 104.7 17_655 4_655 ? 
H17 C45 H45 104.7 3 4_655 ? 
  
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 
O11 Cu8 O11 C34 -132.7(4) 21 . . . ? 
O8 Cu8 O11 C34 137.1(12) 21 . . . ? 
O8 Cu8 O11 C34 60.7(6) . . . . ? 
O19 Cu8 O11 C34 -32.6(9) . . . . ? 
O7 Cu7 O19 Cu8 47.0(14) . . . . ? 
O7 Cu7 O19 Cu8 -130.1(13) 13 . . . ? 
O12 Cu7 O19 Cu8 108.5(19) 13 . . . ? 
O12 Cu7 O19 Cu8 -46.5(14) . . . . ? 
Cu1 O1 C1 O2 1.2(6) . . . . ? 
Cu1 O1 C1 C3 173.44(16) . . . . ? 
Cu2 O2 C1 O1 -1.1(6) . . . . ? 
Cu2 O2 C1 C3 -173.43(16) . . . . ? 
Cu4 O4 C2 O3 -3.7(6) . . . . ? 
Cu4 O4 C2 C5 171.43(15) . . . . ? 
Cu3 O3 C2 O4 4.4(5) . . . . ? 
Cu3 O3 C2 C5 -170.84(15) . . . . ? 
O1 C1 C3 C8 1.2(3) . . . . ? 
O2 C1 C3 C8 174.1(3) . . . . ? 
O1 C1 C3 C4 -171.9(3) . . . . ? 
O2 C1 C3 C4 1.1(3) . . . . ? 
C8 C3 C4 C5 3.5 . . . . ? 
C1 C3 C4 C5 176.8 . . . . ? 
C3 C4 C5 C6 -2.2 . . . . ? 
C3 C4 C5 C2 179.2 . . . . ? 
O4 C2 C5 C4 1.7(3) . . . . ? 
O3 C2 C5 C4 177.2(3) . . . . ? 
O4 C2 C5 C6 -177.0(3) . . . . ? 
O3 C2 C5 C6 -1.4(3) . . . . ? 
C4 C5 C6 C7 1.5 . . . . ? 
C2 C5 C6 C7 -179.9 . . . . ? 
C5 C6 C7 C8 -2.0 . . . . ? 
C5 C6 C7 C23 -175.6(3) . . . . ? 
C4 C3 C8 C7 -4.3 . . . . ? 
C1 C3 C8 C7 -177.7 . . . . ? 
C6 C7 C8 C3 3.6 . . . . ? 
C23 C7 C8 C3 177.2(3) . . . . ? 
Cu5 O5 C9 O6 6.4(15) . . . . ? 
Cu5 O5 C9 C10 -171.7(5) . . . . ? 
Cu6 O6 C9 O5 -6.2(15) . . . . ? 
Cu6 O6 C9 C10 171.9(5) . . . . ? 
O5 C9 C10 C15 2.5(13) . . . . ? 
O6 C9 C10 C15 -175.9(8) . . . . ? 
O5 C9 C10 C11 178.6(8) . . . . ? 
O6 C9 C10 C11 0.2(12) . . . . ? 
C15 C10 C11 C12 -7.2(11) . . . . ? 
C9 C10 C11 C12 176.5(7) . . . . ? 
C10 C11 C12 C13 6.0(10) . . . . ? 
C11 C12 C13 C14 -2.1(6) . . . . ? 
C11 C12 C13 C25 170.7(6) . . . . ? 
C12 C13 C14 C15 -0.9 . . . . ? 
C25 C13 C14 C15 -174.4(6) . . . . ? 
C11 C10 C15 C14 4.6(12) . . . . ? 
C9 C10 C15 C14 -179.5(7) . . . . ? 
C13 C14 C15 C10 -0.4(8) . . . . ? 
Cu7 O7 C16 O8 32(2) . . . . ? 
Cu7 O7 C16 C17 -139.4(9) . . . . ? 
Cu8 O8 C16 O7 12(2) . . . . ? 
Cu8 O8 C16 C17 -176.2(7) . . . . ? 
O7 C16 C17 C22 177.5(11) . . . . ? 
O8 C16 C17 C22 4.8(16) . . . . ? 
O7 C16 C17 C18 -6.9(18) . . . . ? 
O8 C16 C17 C18 -179.5(12) . . . . ? 
C22 C17 C18 C19 0.6(17) . . . . ? 
C16 C17 C18 C19 -175.5(9) . . . . ? 
C17 C18 C19 C20 0.6(13) . . . . ? 
C18 C19 C20 C21 -0.9(5) . . . . ? 
C18 C19 C20 C27 173.6(5) . . . . ? 
C19 C20 C21 C22 0.0 . . . . ? 
C27 C20 C21 C22 -174.1 . . . . ? 
C18 C17 C22 C21 -1.5(14) . . . . ? 
C16 C17 C22 C21 174.3(8) . . . . ? 
C20 C21 C22 C17 1.3(7) . . . . ? 
C6 C7 C23 C24 -23.4(3) . . . . ? 
C8 C7 C23 C24 163.29(11) . . . . ? 
C6 C7 C23 C28 168.37(13) . . . . ? 
C8 C7 C23 C28 -4.9(3) . . . . ? 
C28 C23 C24 C25 0.0 . . . . ? 
C7 C23 C24 C25 -168.2(3) . . . . ? 
C23 C24 C25 C26 0.0 . . . . ? 
C23 C24 C25 C13 174.5(3) . . . . ? 
C14 C13 C25 C26 -128.8(3) . . . . ? 
C12 C13 C25 C26 58.0(6) . . . . ? 
C14 C13 C25 C24 56.7(4) . . . . ? 
C12 C13 C25 C24 -116.4(5) . . . . ? 
C24 C25 C26 N1 175.3 . . . . ? 
C13 C25 C26 N1 0.9(3) . . . . ? 
C24 C25 C26 C27 0.0 . . . . ? 
C13 C25 C26 C27 -174.4(3) . . . . ? 
N1 C26 C27 C28 -175.3 . . . . ? 
C25 C26 C27 C28 0.0 . . . . ? 
N1 C26 C27 C20 -9.7 . . . . ? 
C25 C26 C27 C20 165.7 . . . . ? 
C19 C20 C27 C28 -56.4 . . . . ? 
C21 C20 C27 C28 117.9 . . . . ? 
C19 C20 C27 C26 137.8 . . . . ? 
C21 C20 C27 C26 -47.9 . . . . ? 
C24 C23 C28 C27 0.0 . . . . ? 
C7 C23 C28 C27 168.1(3) . . . . ? 
C26 C27 C28 C23 0.0 . . . . ? 
C20 C27 C28 C23 -165.7 . . . . ? 
Cu2 O10 C29 O9 -2.5(5) . . . . ? 
Cu2 O10 C29 C31 170.82(15) . . . . ? 
Cu1 O9 C29 O10 2.5(5) . . . . ? 
Cu1 O9 C29 C31 -170.68(15) . . . . ? 
C31 C30 C31 C32 0.0 19_655 . . . ? 
C31 C30 C31 C29 -178.4 19_655 . . . ? 
O10 C29 C31 C30 1.9(2) . . . . ? 
O9 C29 C31 C30 175.6(2) . . . . ? 
O10 C29 C31 C32 -176.4(2) . . . . ? 
O9 C29 C31 C32 -2.7(2) . . . . ? 
C30 C31 C32 C33 0.9(5) . . . . ? 
C29 C31 C32 C33 179.3(5) . . . . ? 
C31 C32 C33 C32 -1.7(9) . . . 19_655 ? 
C31 C32 C33 C41 -175.3(5) . . . . ? 
Cu8 O11 C34 O12 -4.4(10) . . . . ? 
Cu8 O11 C34 C35 -177.2(6) . . . . ? 
Cu7 O12 C34 O11 30.2(9) . . . . ? 
Cu7 O12 C34 C35 -157.5(5) . . . . ? 
O11 C34 C35 C36 -1.3(11) . . . . ? 
O12 C34 C35 C36 -176.8(11) . . . . ? 
O11 C34 C35 C40 168.8(7) . . . . ? 
O12 C34 C35 C40 -6.7(8) . . . . ? 
C40 C35 C36 C37 16.3(15) . . . . ? 
C34 C35 C36 C37 -172.9(8) . . . . ? 
C35 C36 C37 C38 -15.8(14) . . . . ? 
C36 C37 C38 C39 7.4(6) . . . . ? 
C36 C37 C38 C43 176.8(7) . . . 13 ? 
C37 C38 C39 C40 -3.5 . . . . ? 
C43 C38 C39 C40 -172.9(5) 13 . . . ? 
C38 C39 C40 C35 5.2(5) . . . . ? 
C36 C35 C40 C39 -9.8(9) . . . . ? 
C34 C35 C40 C39 177.7(4) . . . . ? 
C32 C33 C41 C42 -6.5(10) . . . . ? 
C32 C33 C41 C42 -179.7(5) 19_655 . . . ? 
C32 C33 C41 C42 179.7(5) . . . 19_655 ? 
C32 C33 C41 C42 6.5(10) 19_655 . . 19_655 ? 
C42 C41 C42 C43 -15.8 19_655 . . . ? 
C33 C41 C42 C43 170.1(5) . . . . ? 
C41 C42 C43 C44 13.7 . . . . ? 
C41 C42 C43 C38 174.8(4) . . . 13 ? 
C42 C43 C44 C43 -11.3 . . . 19_655 ? 
C38 C43 C44 C43 -171.3(4) 13 . . 19_655 ? 
C42 C43 C44 N2 167.8(7) . . . . ? 
C38 C43 C44 N2 7.8(7) 13 . . . ? 
C45 O17 C45 C45 93(10) 20 . . 4_655 ? 
C45 O17 C45 C45 86(8) 17_655 . . 4_655 ? 
Cu5 O17 C45 C45 -94(9) . . . 4_655 ? 
C45 O17 C45 O17 7.7(16) 20 . . 17_655 ? 
C45 O17 C45 O17 -86(9) 4_655 . . 17_655 ? 
C45 O17 C45 O17 0.00(16) 17_655 . . 17_655 ? 
Cu5 O17 C45 O17 180.0 . . . 17_655 ? 
  
_refine_diff_density_max    1.230 
_refine_diff_density_min   -0.567 
_refine_diff_density_rms    0.068 
  
  
  
  
