#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4309154
loop_
_publ_author_name
'Matilde Fondo'
'Ana M. García-Deibe'
'Monstserrat Corbella'
'Eliseo Ruiz'
'Javier Tercero'
'Jesús Sanmartín'
'Manuel R. Bermejo'
_publ_section_title
;
Unexpected Ferromagnetic Interaction in a New Tetranuclear Copper(II)
Complex: Synthesis, Crystal Structure, Magnetic Properties, and
Theoretical Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5011
_journal_page_last               5020
_journal_paper_doi               10.1021/ic0482741
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '2(C55 H54 Cu4 N8 O9), 12(H2 O)'
_chemical_formula_sum            'C110 H132 Cu8 N16 O30'
_chemical_formula_weight         2666.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.182(5)
_cell_angle_beta                 104.313(4)
_cell_angle_gamma                92.762(5)
_cell_formula_units_Z            2
_cell_length_a                   14.202(4)
_cell_length_b                   16.580(4)
_cell_length_c                   25.376(7)
_cell_measurement_reflns_used    984
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.988
_cell_measurement_theta_min      2.6815
_cell_volume                     5769(3)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0796
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22931
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        1.5
_exptl_absorpt_coefficient_mu    1.528
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.093410
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2752
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.936
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         22931
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1240
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0682P)²+50.5085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2372
_reflns_number_gt                14259
_reflns_number_total             22931
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0482741si20041209_121642.cif
_cod_data_source_block           1.6H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu11 Cu 0.38142(7) 0.82721(6) 0.72737(4) 0.0429(2) Uani 1 1 d . . .
Cu12 Cu 0.51083(7) 0.91915(6) 0.65850(4) 0.0394(2) Uani 1 1 d . . .
Cu21 Cu 0.50559(8) 1.07452(7) 0.87055(4) 0.0451(3) Uani 1 1 d . . .
Cu22 Cu 0.62182(7) 1.15378(6) 0.78842(4) 0.0356(2) Uani 1 1 d . . .
O101 O 0.2611(4) 0.8809(4) 0.7197(3) 0.0511(15) Uani 1 1 d . . .
O102 O 0.4406(4) 1.0069(4) 0.6239(2) 0.0494(15) Uani 1 1 d . . .
O103 O 0.3742(4) 0.8159(4) 0.6439(2) 0.0486(15) Uani 1 1 d . . .
N101 N 0.3595(5) 0.7737(4) 0.7909(3) 0.0482(18) Uani 1 1 d . . .
N102 N 0.5797(5) 0.9098(4) 0.6017(3) 0.0460(17) Uani 1 1 d . . .
N103 N 0.5069(5) 0.7641(4) 0.7431(3) 0.0425(16) Uani 1 1 d . . .
N104 N 0.6023(5) 0.8274(4) 0.6935(3) 0.0423(16) Uani 1 1 d . . .
O201 O 0.5841(5) 0.9944(4) 0.9089(3) 0.0619(18) Uani 1 1 d . . .
O202 O 0.7480(4) 1.1092(4) 0.7953(2) 0.0449(14) Uani 1 1 d . . .
O203 O 0.6258(4) 1.1371(4) 0.8655(2) 0.0424(13) Uani 1 1 d . . .
N202 N 0.6330(5) 1.2061(4) 0.7226(3) 0.0410(16) Uani 1 1 d . . .
N204 N 0.5043(5) 1.2258(4) 0.7832(3) 0.0416(16) Uani 1 1 d . . .
N203 N 0.4223(5) 1.1732(4) 0.8426(3) 0.0480(18) Uani 1 1 d . . .
N201 N 0.3999(6) 1.0504(5) 0.9057(3) 0.057(2) Uani 1 1 d . . .
O11 O 0.4608(4) 0.9316(3) 0.7210(2) 0.0375(12) Uani 1 1 d . . .
O12 O 0.4561(5) 0.9971(4) 0.7981(3) 0.0578(17) Uani 1 1 d . . .
O13 O 0.5534(4) 1.0435(4) 0.7473(3) 0.0510(15) Uani 1 1 d . . .
C10 C 0.4915(5) 0.9936(5) 0.7574(3) 0.0365(17) Uani 1 1 d . . .
C100 C 0.2228(6) 0.9003(6) 0.7598(4) 0.052(2) Uani 1 1 d . . .
C101 C 0.1558(7) 0.9621(6) 0.7549(5) 0.062(3) Uani 1 1 d . . .
H101 H 0.1414 0.9888 0.7228 0.074 Uiso 1 1 calc R . .
C102 C 0.1118(7) 0.9841(7) 0.7947(6) 0.077(4) Uani 1 1 d . . .
H102 H 0.0676 1.0243 0.7891 0.092 Uiso 1 1 calc R . .
C103 C 0.1322(8) 0.9467(7) 0.8448(5) 0.073(3) Uani 1 1 d . . .
H103 H 0.1032 0.9626 0.8724 0.088 Uiso 1 1 calc R . .
C104 C 0.1964(7) 0.8860(7) 0.8513(5) 0.068(3) Uani 1 1 d . . .
H104 H 0.2096 0.8598 0.8836 0.081 Uiso 1 1 calc R . .
C105 C 0.2422(6) 0.8631(5) 0.8102(4) 0.049(2) Uani 1 1 d . . .
C106 C 0.3074(7) 0.7999(6) 0.8212(4) 0.055(2) Uani 1 1 d . . .
H106 H 0.3120 0.7754 0.8538 0.066 Uiso 1 1 calc R . .
C107 C 0.4267(7) 0.7093(6) 0.8091(4) 0.055(2) Uani 1 1 d . . .
H10A H 0.3909 0.6619 0.8168 0.066 Uiso 1 1 calc R . .
H10B H 0.4756 0.7283 0.8420 0.066 Uiso 1 1 calc R . .
C108 C 0.4744(7) 0.6885(5) 0.7638(4) 0.056(2) Uani 1 1 d . . .
H10C H 0.5298 0.6567 0.7772 0.067 Uiso 1 1 calc R . .
H10D H 0.4285 0.6566 0.7345 0.067 Uiso 1 1 calc R . .
C109 C 0.5865(6) 0.8118(6) 0.7849(4) 0.053(2) Uani 1 1 d . . .
H10E H 0.6238 0.7765 0.8103 0.064 Uiso 1 1 calc R . .
H10F H 0.5598 0.8523 0.8051 0.064 Uiso 1 1 calc R . .
C110 C 0.6503(6) 0.8520(6) 0.7514(4) 0.056(2) Uani 1 1 d . . .
H11A H 0.6540 0.9104 0.7578 0.067 Uiso 1 1 calc R . .
H11B H 0.7157 0.8335 0.7612 0.067 Uiso 1 1 calc R . .
C111 C 0.6748(7) 0.8208(6) 0.6600(4) 0.060(3) Uani 1 1 d . . .
H11C H 0.7295 0.8597 0.6749 0.072 Uiso 1 1 calc R . .
H11D H 0.6991 0.7671 0.6618 0.072 Uiso 1 1 calc R . .
C112 C 0.6309(7) 0.8360(6) 0.6019(4) 0.059(3) Uani 1 1 d . . .
H11E H 0.6814 0.8421 0.5825 0.071 Uiso 1 1 calc R . .
H11F H 0.5860 0.7910 0.5842 0.071 Uiso 1 1 calc R . .
C113 C 0.5918(7) 0.9654(6) 0.5697(4) 0.055(2) Uani 1 1 d . . .
H113 H 0.6315 0.9552 0.5463 0.066 Uiso 1 1 calc R . .
C114 C 0.5482(7) 1.0415(6) 0.5680(3) 0.047(2) Uani 1 1 d . . .
C115 C 0.5812(7) 1.1008(7) 0.5374(4) 0.063(3) Uani 1 1 d . . .
H115 H 0.6277 1.0885 0.5186 0.076 Uiso 1 1 calc R . .
C116 C 0.5456(7) 1.1753(7) 0.5353(4) 0.064(3) Uani 1 1 d . . .
H116 H 0.5693 1.2142 0.5160 0.077 Uiso 1 1 calc R . .
C117 C 0.4745(8) 1.1939(7) 0.5616(4) 0.070(3) Uani 1 1 d . . .
H117 H 0.4503 1.2451 0.5597 0.084 Uiso 1 1 calc R . .
C118 C 0.4393(7) 1.1380(6) 0.5905(4) 0.055(2) Uani 1 1 d . . .
H118 H 0.3906 1.1511 0.6076 0.066 Uiso 1 1 calc R . .
C119 C 0.4763(6) 1.0602(5) 0.5947(3) 0.044(2) Uani 1 1 d . . .
C120 C 0.5527(6) 0.7475(5) 0.6975(4) 0.0418(19) Uani 1 1 d . . .
H120 H 0.6031 0.7093 0.7091 0.050 Uiso 1 1 calc R . .
C121 C 0.4839(6) 0.7115(5) 0.6463(4) 0.0424(19) Uani 1 1 d . . .
C122 C 0.5054(7) 0.6393(5) 0.6222(4) 0.054(2) Uani 1 1 d . . .
H122 H 0.5621 0.6153 0.6386 0.065 Uiso 1 1 calc R . .
C123 C 0.4452(8) 0.6021(6) 0.5746(4) 0.062(3) Uani 1 1 d . . .
H123 H 0.4614 0.5544 0.5589 0.075 Uiso 1 1 calc R . .
C124 C 0.3603(8) 0.6383(6) 0.5511(4) 0.061(3) Uani 1 1 d . . .
H124 H 0.3183 0.6139 0.5196 0.073 Uiso 1 1 calc R . .
C125 C 0.3373(6) 0.7094(6) 0.5737(3) 0.049(2) Uani 1 1 d . . .
H125 H 0.2808 0.7332 0.5566 0.059 Uiso 1 1 calc R . .
C126 C 0.3977(6) 0.7473(5) 0.6222(3) 0.0424(19) Uani 1 1 d . . .
C200 C 0.5508(8) 0.9315(6) 0.9283(4) 0.061(3) Uani 1 1 d . . .
C201 C 0.6067(9) 0.8632(7) 0.9360(4) 0.077(3) Uani 1 1 d . . .
H201 H 0.6654 0.8639 0.9260 0.092 Uiso 1 1 calc R . .
C202 C 0.5769(10) 0.7956(8) 0.9580(5) 0.088(4) Uani 1 1 d . . .
H202 H 0.6168 0.7524 0.9636 0.106 Uiso 1 1 calc R . .
C203 C 0.4866(10) 0.7906(9) 0.9721(5) 0.093(4) Uani 1 1 d . . .
H203 H 0.4656 0.7444 0.9863 0.111 Uiso 1 1 calc R . .
C204 C 0.4310(10) 0.8569(8) 0.9642(4) 0.087(4) Uani 1 1 d . . .
H204 H 0.3717 0.8547 0.9735 0.104 Uiso 1 1 calc R . .
C205 C 0.4598(8) 0.9279(7) 0.9427(4) 0.062(3) Uani 1 1 d . . .
C206 C 0.3938(8) 0.9895(7) 0.9337(4) 0.067(3) Uani 1 1 d . . .
H206 H 0.3414 0.9856 0.9495 0.080 Uiso 1 1 calc R . .
C207 C 0.3258(7) 1.1077(7) 0.8969(5) 0.069(3) Uani 1 1 d . . .
H20A H 0.3010 1.1146 0.9291 0.083 Uiso 1 1 calc R . .
H20B H 0.2722 1.0878 0.8665 0.083 Uiso 1 1 calc R . .
C208 C 0.3687(7) 1.1890(6) 0.8848(5) 0.063(3) Uani 1 1 d . . .
H20C H 0.3171 1.2247 0.8719 0.075 Uiso 1 1 calc R . .
H20D H 0.4125 1.2147 0.9177 0.075 Uiso 1 1 calc R . .
C209 C 0.3541(6) 1.1549(6) 0.7877(4) 0.058(3) Uani 1 1 d . . .
H20E H 0.2948 1.1828 0.7847 0.070 Uiso 1 1 calc R . .
H20F H 0.3375 1.0972 0.7808 0.070 Uiso 1 1 calc R . .
C210 C 0.4110(6) 1.1858(5) 0.7478(4) 0.049(2) Uani 1 1 d . . .
H21A H 0.4243 1.1412 0.7248 0.058 Uiso 1 1 calc R . .
H21B H 0.3746 1.2243 0.7248 0.058 Uiso 1 1 calc R . .
C211 C 0.5364(7) 1.2988(6) 0.7588(4) 0.054(2) Uani 1 1 d . . .
H21C H 0.5898 1.3287 0.7849 0.065 Uiso 1 1 calc R . .
H21D H 0.4831 1.3340 0.7491 0.065 Uiso 1 1 calc R . .
C212 C 0.5685(7) 1.2720(5) 0.7089(4) 0.051(2) Uani 1 1 d . . .
H21E H 0.5124 1.2535 0.6796 0.062 Uiso 1 1 calc R . .
H21F H 0.6026 1.3167 0.6970 0.062 Uiso 1 1 calc R . .
C213 C 0.6792(6) 1.1769(5) 0.6898(3) 0.044(2) Uani 1 1 d . . .
H213 H 0.6707 1.1995 0.6564 0.053 Uiso 1 1 calc R . .
C214 C 0.7433(6) 1.1119(5) 0.6998(3) 0.0426(19) Uani 1 1 d . . .
C215 C 0.7812(7) 1.0827(7) 0.6569(4) 0.061(3) Uani 1 1 d . . .
H215 H 0.7619 1.1047 0.6232 0.073 Uiso 1 1 calc R . .
C216 C 0.8455(7) 1.0232(6) 0.6626(5) 0.064(3) Uani 1 1 d . . .
H216 H 0.8688 1.0038 0.6335 0.077 Uiso 1 1 calc R . .
C217 C 0.8747(7) 0.9930(6) 0.7132(5) 0.073(3) Uani 1 1 d . . .
H217 H 0.9188 0.9527 0.7180 0.088 Uiso 1 1 calc R . .
C218 C 0.8409(6) 1.0201(5) 0.7567(4) 0.052(2) Uani 1 1 d . . .
H218 H 0.8621 0.9976 0.7900 0.062 Uiso 1 1 calc R . .
C219 C 0.7742(5) 1.0817(5) 0.7518(4) 0.042(2) Uani 1 1 d . . .
C220 C 0.4802(6) 1.2464(5) 0.8361(4) 0.044(2) Uani 1 1 d . . .
H220 H 0.4390 1.2926 0.8322 0.053 Uiso 1 1 calc R . .
C221 C 0.5683(7) 1.2662(6) 0.8819(4) 0.050(2) Uani 1 1 d . . .
C222 C 0.5794(8) 1.3409(7) 0.9132(4) 0.068(3) Uani 1 1 d . . .
H222 H 0.5334 1.3791 0.9039 0.082 Uiso 1 1 calc R . .
C223 C 0.6574(10) 1.3571(9) 0.9569(5) 0.089(4) Uani 1 1 d . . .
H223 H 0.6652 1.4065 0.9772 0.107 Uiso 1 1 calc R . .
C224 C 0.7250(9) 1.2990(8) 0.9708(4) 0.081(4) Uani 1 1 d . . .
H224 H 0.7771 1.3094 1.0012 0.098 Uiso 1 1 calc R . .
C225 C 0.7162(7) 1.2253(7) 0.9399(4) 0.060(3) Uani 1 1 d . . .
H225 H 0.7630 1.1876 0.9491 0.072 Uiso 1 1 calc R . .
C226 C 0.6374(6) 1.2092(5) 0.8956(3) 0.043(2) Uani 1 1 d . . .
Cu31 Cu -0.01339(7) 0.55280(7) 0.15403(4) 0.0445(3) Uani 1 1 d . . .
Cu32 Cu -0.11808(8) 0.65794(7) 0.23156(5) 0.0471(3) Uani 1 1 d . . .
Cu41 Cu 0.12686(7) 0.37414(6) 0.29217(4) 0.0383(2) Uani 1 1 d . . .
Cu42 Cu 0.03793(7) 0.48205(6) 0.37990(4) 0.0392(2) Uani 1 1 d . . .
O301 O -0.0899(5) 0.4522(4) 0.1268(3) 0.0601(17) Uani 1 1 d . . .
O302 O -0.2403(4) 0.6013(4) 0.2301(3) 0.0593(18) Uani 1 1 d . . .
O303 O -0.1358(4) 0.6500(4) 0.1418(3) 0.0553(16) Uani 1 1 d . . .
N301 N 0.0482(6) 0.5467(5) 0.0947(3) 0.056(2) Uani 1 1 d . . .
N302 N -0.1291(5) 0.7321(4) 0.2918(3) 0.0472(17) Uani 1 1 d . . .
N303 N 0.0912(5) 0.6527(4) 0.1850(3) 0.0449(17) Uani 1 1 d . . .
N304 N 0.0119(5) 0.7267(4) 0.2387(3) 0.0405(16) Uani 1 1 d . . .
O401 O 0.2492(4) 0.4237(4) 0.2840(3) 0.0503(15) Uani 1 1 d . . .
O402 O 0.1252(4) 0.5772(4) 0.4063(3) 0.0572(17) Uani 1 1 d . . .
O403 O 0.1498(4) 0.4277(3) 0.3653(2) 0.0383(12) Uani 1 1 d . . .
N401 N 0.1225(5) 0.2925(4) 0.2332(3) 0.0462(17) Uani 1 1 d . . .
N402 N -0.0548(5) 0.5178(4) 0.4207(3) 0.0438(17) Uani 1 1 d . . .
N403 N 0.0152(5) 0.2963(4) 0.3080(3) 0.0401(15) Uani 1 1 d . . .
N404 N -0.0448(5) 0.3703(4) 0.3706(3) 0.0413(16) Uani 1 1 d . . .
O21 O -0.0549(4) 0.5553(3) 0.2198(2) 0.0401(13) Uani 1 1 d . . .
O22 O 0.0421(5) 0.4589(4) 0.2473(3) 0.0566(17) Uani 1 1 d . . .
O23 O -0.0331(5) 0.5205(4) 0.3041(2) 0.0551(16) Uani 1 1 d . . .
C20 C -0.0129(6) 0.5093(5) 0.2591(3) 0.043(2) Uani 1 1 d . . .
C300 C -0.0578(7) 0.3928(6) 0.1016(3) 0.051(2) Uani 1 1 d . . .
C301 C -0.0927(8) 0.3116(6) 0.1045(4) 0.061(3) Uani 1 1 d . . .
H301 H -0.1365 0.3015 0.1256 0.073 Uiso 1 1 calc R . .
C302 C -0.0637(9) 0.2489(7) 0.0773(5) 0.077(3) Uani 1 1 d . . .
H302 H -0.0877 0.1966 0.0804 0.092 Uiso 1 1 calc R . .
C303 C 0.0014(10) 0.2605(8) 0.0447(5) 0.084(4) Uani 1 1 d . . .
H303 H 0.0206 0.2171 0.0259 0.100 Uiso 1 1 calc R . .
C304 C 0.0356(8) 0.3376(7) 0.0414(4) 0.065(3) Uani 1 1 d . . .
H304 H 0.0776 0.3460 0.0191 0.078 Uiso 1 1 calc R . .
C305 C 0.0112(7) 0.4050(6) 0.0697(3) 0.054(2) Uani 1 1 d . . .
C306 C 0.0567(7) 0.4837(7) 0.0670(4) 0.059(3) Uani 1 1 d . . .
H306 H 0.0957 0.4882 0.0426 0.071 Uiso 1 1 calc R . .
C307 C 0.1042(7) 0.6228(7) 0.0909(4) 0.066(3) Uani 1 1 d . . .
H30A H 0.0608 0.6633 0.0750 0.079 Uiso 1 1 calc R . .
H30B H 0.1494 0.6134 0.0684 0.079 Uiso 1 1 calc R . .
C308 C 0.1580(7) 0.6503(7) 0.1476(4) 0.061(3) Uani 1 1 d . . .
H30C H 0.1888 0.7038 0.1478 0.073 Uiso 1 1 calc R . .
H30D H 0.2087 0.6138 0.1606 0.073 Uiso 1 1 calc R . .
C309 C 0.1456(6) 0.6443(6) 0.2423(4) 0.054(2) Uani 1 1 d . . .
H30E H 0.2122 0.6664 0.2486 0.065 Uiso 1 1 calc R . .
H30F H 0.1466 0.5877 0.2503 0.065 Uiso 1 1 calc R . .
C310 C 0.0929(7) 0.6906(6) 0.2781(4) 0.053(2) Uani 1 1 d . . .
H31A H 0.0674 0.6547 0.3009 0.064 Uiso 1 1 calc R . .
H31B H 0.1361 0.7326 0.3013 0.064 Uiso 1 1 calc R . .
C311 C -0.0099(7) 0.8077(5) 0.2586(4) 0.052(2) Uani 1 1 d . . .
H31C H -0.0555 0.8320 0.2297 0.062 Uiso 1 1 calc R . .
H31D H 0.0494 0.8427 0.2693 0.062 Uiso 1 1 calc R . .
C312 C -0.0532(7) 0.7992(6) 0.3069(4) 0.058(2) Uani 1 1 d . . .
H31E H -0.0034 0.7874 0.3387 0.069 Uiso 1 1 calc R . .
H31F H -0.0814 0.8490 0.3152 0.069 Uiso 1 1 calc R . .
C313 C -0.1849(7) 0.7188(5) 0.3243(4) 0.048(2) Uani 1 1 d . . .
H313 H -0.1781 0.7556 0.3542 0.057 Uiso 1 1 calc R . .
C314 C -0.2551(6) 0.6534(5) 0.3183(4) 0.047(2) Uani 1 1 d . . .
C315 C -0.3043(7) 0.6451(7) 0.3596(4) 0.060(3) Uani 1 1 d . . .
H315 H -0.2904 0.6834 0.3891 0.072 Uiso 1 1 calc R . .
C316 C -0.3719(8) 0.5827(7) 0.3580(5) 0.069(3) Uani 1 1 d . . .
H316 H -0.4023 0.5773 0.3863 0.083 Uiso 1 1 calc R . .
C317 C -0.3928(8) 0.5292(7) 0.3137(5) 0.069(3) Uani 1 1 d . . .
H317 H -0.4390 0.4868 0.3120 0.082 Uiso 1 1 calc R . .
C318 C -0.3495(7) 0.5342(6) 0.2713(5) 0.066(3) Uani 1 1 d . . .
H318 H -0.3672 0.4960 0.2417 0.079 Uiso 1 1 calc R . .
C319 C -0.2788(6) 0.5963(5) 0.2719(4) 0.046(2) Uani 1 1 d . . .
C320 C 0.0508(6) 0.7337(5) 0.1899(3) 0.046(2) Uani 1 1 d . . .
H320 H 0.1056 0.7745 0.1992 0.055 Uiso 1 1 calc R . .
C321 C -0.0201(6) 0.7582(5) 0.1403(4) 0.047(2) Uani 1 1 d . . .
C322 C 0.0055(8) 0.8271(6) 0.1169(4) 0.061(3) Uani 1 1 d . . .
H322 H 0.0648 0.8558 0.1321 0.073 Uiso 1 1 calc R . .
C323 C -0.0581(9) 0.8531(7) 0.0701(5) 0.073(3) Uani 1 1 d . . .
H323 H -0.0431 0.9006 0.0552 0.087 Uiso 1 1 calc R . .
C324 C -0.1436(8) 0.8071(7) 0.0467(4) 0.072(3) Uani 1 1 d . . .
H324 H -0.1835 0.8216 0.0142 0.087 Uiso 1 1 calc R . .
C325 C -0.1705(7) 0.7402(7) 0.0705(4) 0.058(3) Uani 1 1 d . . .
H325 H -0.2296 0.7115 0.0548 0.070 Uiso 1 1 calc R . .
C326 C -0.1089(6) 0.7144(5) 0.1189(3) 0.0418(19) Uani 1 1 d . . .
C400 C 0.2728(6) 0.4245(5) 0.2380(4) 0.045(2) Uani 1 1 d . . .
C401 C 0.3436(7) 0.4832(6) 0.2310(4) 0.054(2) Uani 1 1 d . . .
H401 H 0.3714 0.5215 0.2595 0.065 Uiso 1 1 calc R . .
C402 C 0.3726(8) 0.4851(7) 0.1830(5) 0.067(3) Uani 1 1 d . . .
H402 H 0.4193 0.5245 0.1797 0.080 Uiso 1 1 calc R . .
C403 C 0.3328(9) 0.4285(8) 0.1393(5) 0.074(3) Uani 1 1 d . . .
H403 H 0.3535 0.4293 0.1073 0.089 Uiso 1 1 calc R . .
C404 C 0.2649(8) 0.3736(7) 0.1442(4) 0.069(3) Uani 1 1 d . . .
H404 H 0.2368 0.3375 0.1145 0.083 Uiso 1 1 calc R . .
C405 C 0.2332(6) 0.3676(6) 0.1925(4) 0.047(2) Uani 1 1 d . . .
C406 C 0.1642(7) 0.3024(6) 0.1941(4) 0.052(2) Uani 1 1 d . . .
H406 H 0.1482 0.2642 0.1646 0.062 Uiso 1 1 calc R . .
C407 C 0.0548(7) 0.2224(6) 0.2313(4) 0.055(2) Uani 1 1 d . . .
H40A H 0.0812 0.1736 0.2196 0.067 Uiso 1 1 calc R . .
H40B H -0.0070 0.2294 0.2058 0.067 Uiso 1 1 calc R . .
C408 C 0.0408(7) 0.2160(5) 0.2886(4) 0.051(2) Uani 1 1 d . . .
H40C H -0.0109 0.1753 0.2881 0.062 Uiso 1 1 calc R . .
H40D H 0.1002 0.2004 0.3128 0.062 Uiso 1 1 calc R . .
C409 C -0.0853(6) 0.3157(6) 0.2780(4) 0.052(2) Uani 1 1 d . . .
H40E H -0.1249 0.2666 0.2629 0.063 Uiso 1 1 calc R . .
H40F H -0.0826 0.3502 0.2487 0.063 Uiso 1 1 calc R . .
C410 C -0.1260(6) 0.3592(6) 0.3207(4) 0.049(2) Uani 1 1 d . . .
H41A H -0.1483 0.4112 0.3088 0.059 Uiso 1 1 calc R . .
H41B H -0.1803 0.3272 0.3274 0.059 Uiso 1 1 calc R . .
C411 C -0.0809(7) 0.3733(6) 0.4210(4) 0.052(2) Uani 1 1 d . . .
H41C H -0.0277 0.3673 0.4526 0.062 Uiso 1 1 calc R . .
H41D H -0.1299 0.3295 0.4187 0.062 Uiso 1 1 calc R . .
C412 C -0.1245(7) 0.4540(6) 0.4267(4) 0.059(3) Uani 1 1 d . . .
H41E H -0.1849 0.4560 0.3989 0.071 Uiso 1 1 calc R . .
H41F H -0.1385 0.4612 0.4622 0.071 Uiso 1 1 calc R . .
C413 C -0.0596(7) 0.5904(6) 0.4371(3) 0.053(2) Uani 1 1 d . . .
H413 H -0.1129 0.6017 0.4508 0.063 Uiso 1 1 calc R . .
C414 C 0.0084(6) 0.6576(5) 0.4368(3) 0.044(2) Uani 1 1 d . . .
C415 C -0.0094(8) 0.7344(6) 0.4550(4) 0.059(3) Uani 1 1 d . . .
H415 H -0.0687 0.7420 0.4632 0.071 Uiso 1 1 calc R . .
C416 C 0.0577(9) 0.8007(6) 0.4615(4) 0.066(3) Uani 1 1 d . . .
H416 H 0.0434 0.8518 0.4731 0.080 Uiso 1 1 calc R . .
C417 C 0.1446(8) 0.7880(6) 0.4502(4) 0.062(3) Uani 1 1 d . . .
H417 H 0.1904 0.8315 0.4553 0.075 Uiso 1 1 calc R . .
C418 C 0.1683(7) 0.7152(6) 0.4319(4) 0.055(2) Uani 1 1 d . . .
H418 H 0.2289 0.7102 0.4247 0.066 Uiso 1 1 calc R . .
C419 C 0.1000(7) 0.6454(5) 0.4236(3) 0.047(2) Uani 1 1 d . . .
C420 C 0.0135(6) 0.2986(5) 0.3670(3) 0.0426(19) Uani 1 1 d . . .
H420 H -0.0223 0.2498 0.3736 0.051 Uiso 1 1 calc R . .
C421 C 0.1123(6) 0.3060(5) 0.4050(4) 0.044(2) Uani 1 1 d . . .
C422 C 0.1414(7) 0.2509(6) 0.4442(4) 0.050(2) Uani 1 1 d . . .
H422 H 0.0997 0.2065 0.4455 0.060 Uiso 1 1 calc R . .
C423 C 0.2304(7) 0.2608(7) 0.4811(4) 0.059(3) Uani 1 1 d . . .
H423 H 0.2489 0.2230 0.5068 0.071 Uiso 1 1 calc R . .
C424 C 0.2921(7) 0.3264(7) 0.4802(4) 0.063(3) Uani 1 1 d . . .
H424 H 0.3516 0.3333 0.5059 0.076 Uiso 1 1 calc R . .
C425 C 0.2673(6) 0.3825(6) 0.4415(4) 0.052(2) Uani 1 1 d . . .
H425 H 0.3106 0.4260 0.4405 0.062 Uiso 1 1 calc R . .
C426 C 0.1759(6) 0.3730(5) 0.4038(3) 0.0411(19) Uani 1 1 d . . .
O1W O 0.2887(5) 1.0357(4) 0.6709(3) 0.0628(18) Uani 1 1 d . . .
H1WA H 0.2669 0.9890 0.6801 0.100 Uiso 1 1 d . . .
H1WB H 0.3359 1.0255 0.6494 0.100 Uiso 1 1 d . . .
O2W O 0.2854(5) 0.5730(5) 0.3542(3) 0.075(2) Uani 1 1 d . . .
H2WA H 0.2380 0.5743 0.3704 0.100 Uiso 1 1 d . . .
H2WB H 0.2785 0.5066 0.3411 0.100 Uiso 1 1 d . . .
O3W O 0.2368(6) 0.5678(6) 0.8178(4) 0.099(3) Uani 1 1 d . . .
H3WA H 0.2676 0.5495 0.8387 0.100 Uiso 1 1 d . . .
H3WB H 0.2241 0.4977 0.8073 0.100 Uiso 1 1 d . . .
O4W O 0.7277(7) 1.0866(6) 0.4445(4) 0.110(3) Uani 1 1 d . . .
H4WA H 0.7241 1.0558 0.4150 0.100 Uiso 1 1 d . . .
H4WB H 0.7426 1.0443 0.4688 0.100 Uiso 1 1 d . . .
O5W O -0.5404(7) 0.5963(7) 0.4375(4) 0.112(3) Uani 1 1 d . . .
H5WA H -0.5932 0.5892 0.4120 0.100 Uiso 1 1 d . . .
H5WB H -0.5572 0.6011 0.4807 0.100 Uiso 1 1 d . . .
O6W O -0.1614(8) 0.8919(7) 0.4107(4) 0.130(4) Uani 1 1 d . . .
H6WA H -0.1183 0.9196 0.3977 0.100 Uiso 1 1 d . . .
H6WB H -0.2060 0.9217 0.3800 0.100 Uiso 1 1 d . . .
O7W O 0.1404(9) 0.8541(7) 0.6145(4) 0.132(4) Uani 1 1 d . . .
H7WA H 0.1042 0.8774 0.6195 0.100 Uiso 1 1 d . . .
H7WB H 0.1820 0.8699 0.5899 0.100 Uiso 1 1 d . . .
O8W O 0.7561(9) 0.9977(9) 0.8762(7) 0.192(8) Uani 1 1 d . . .
H8WA H 0.7034 0.9998 0.8878 0.100 Uiso 1 1 d . . .
H8WB H 0.7542 1.0346 0.8533 0.100 Uiso 1 1 d . . .
O9W O 0.8154(10) 0.9608(9) 0.5129(5) 0.160(5) Uani 1 1 d . . .
H9WA H 0.8238 0.9380 0.4816 0.100 Uiso 1 1 d . . .
H9WB H 0.8767 0.9648 0.5332 0.100 Uiso 1 1 d . . .
O10W O 0.7982(10) 1.5286(9) 1.0227(6) 0.069(4) Uani 0.50 1 d P . .
H10G H 0.7676 1.5391 1.0498 0.100 Uiso 0.50 1 d P . .
H10H H 0.8393 1.5525 1.0568 0.100 Uiso 0.50 1 d P . .
O11W O 1.0047(9) 0.9791(11) 0.5796(8) 0.088(5) Uani 0.50 1 d P . .
H11G H 1.0028 0.9428 0.5900 0.100 Uiso 0.50 1 d P . .
H11H H 1.0513 1.0172 0.5828 0.100 Uiso 0.50 1 d P . .
O12W O -0.3360(11) 0.6017(11) 0.1126(7) 0.094(6) Uani 0.50 1 d P . .
H12A H -0.3070 0.6020 0.1471 0.100 Uiso 0.50 1 d P . .
H12B H -0.3318 0.6248 0.0837 0.100 Uiso 0.50 1 d P . .
O13W O 0.4086(15) 0.4195(15) 0.0048(8) 0.122(8) Uani 0.50 1 d P . .
H13A H 0.3489 0.4337 -0.0034 0.100 Uiso 0.50 1 d P . .
H13B H 0.4742 0.4234 0.0341 0.100 Uiso 0.50 1 d P . .
O14W O 0.8577(18) 0.8776(12) 0.8760(10) 0.135(9) Uani 0.50 1 d P . .
H14A H 0.8198 0.9169 0.8760 0.100 Uiso 0.50 1 d P . .
H14B H 0.8240 0.8418 0.8796 0.100 Uiso 0.50 1 d P . .
O15W O -0.428(2) 0.453(2) 0.0954(16) 0.100(13) Uani 0.25 1 d P . .
H15A H -0.4772 0.4429 0.0681 0.100 Uiso 0.25 1 d P . .
H15B H -0.3878 0.5063 0.1084 0.100 Uiso 0.25 1 d P . .
O16W O 0.174(4) 0.9609(19) 0.9981(12) 0.118(16) Uani 0.25 1 d P . .
H16A H 0.1977 0.9714 1.0331 0.100 Uiso 0.25 1 d P . .
H16B H 0.0852 0.9444 0.9920 0.100 Uiso 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
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'
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
O101 Cu11 N101 90.8(3) . . ?
O101 Cu11 O11 93.5(2) . . ?
N101 Cu11 O11 131.8(3) . . ?
O101 Cu11 N103 173.6(3) . . ?
N101 Cu11 N103 82.8(3) . . ?
O11 Cu11 N103 90.6(2) . . ?
O101 Cu11 O103 95.5(2) . . ?
N101 Cu11 O103 146.6(3) . . ?
O11 Cu11 O103 80.5(2) . . ?
N103 Cu11 O103 90.0(3) . . ?
O11 Cu12 O102 93.2(2) . . ?
O11 Cu12 N102 171.9(3) . . ?
O102 Cu12 N102 90.7(3) . . ?
O11 Cu12 N104 91.7(2) . . ?
O102 Cu12 N104 173.4(3) . . ?
N102 Cu12 N104 83.9(3) . . ?
O201 Cu21 N201 92.2(3) . . ?
O201 Cu21 O203 89.8(3) . . ?
N201 Cu21 O203 152.4(3) . . ?
O201 Cu21 N203 169.6(3) . . ?
N201 Cu21 N203 83.4(3) . . ?
O203 Cu21 N203 89.9(3) . . ?
O201 Cu21 O12 93.2(3) . . ?
N201 Cu21 O12 99.4(3) . . ?
O203 Cu21 O12 107.9(2) . . ?
N203 Cu21 O12 96.7(3) . . ?
O202 Cu22 N202 91.0(3) . . ?
O202 Cu22 O203 91.6(2) . . ?
N202 Cu22 O203 161.2(3) . . ?
O202 Cu22 N204 167.4(3) . . ?
N202 Cu22 N204 83.2(3) . . ?
O203 Cu22 N204 90.4(3) . . ?
O202 Cu22 O13 89.6(2) . . ?
N202 Cu22 O13 95.8(3) . . ?
O203 Cu22 O13 102.8(2) . . ?
N204 Cu22 O13 102.0(3) . . ?
C100 O101 Cu11 124.5(6) . . ?
C119 O102 Cu12 124.5(5) . . ?
C126 O103 Cu11 119.4(5) . . ?
C106 N101 C107 119.8(8) . . ?
C106 N101 Cu11 124.7(7) . . ?
C107 N101 Cu11 114.2(6) . . ?
C113 N102 C112 120.0(8) . . ?
C113 N102 Cu12 126.1(7) . . ?
C112 N102 Cu12 113.4(6) . . ?
C120 N103 C108 112.0(7) . . ?
C120 N103 C109 103.0(6) . . ?
C108 N103 C109 112.4(7) . . ?
C120 N103 Cu11 117.6(5) . . ?
C108 N103 Cu11 102.3(5) . . ?
C109 N103 Cu11 110.0(5) . . ?
C110 N104 C120 102.3(7) . . ?
C110 N104 C111 111.5(7) . . ?
C120 N104 C111 112.1(7) . . ?
C110 N104 Cu12 109.9(5) . . ?
C120 N104 Cu12 116.4(5) . . ?
C111 N104 Cu12 104.8(5) . . ?
C200 O201 Cu21 125.1(7) . . ?
C219 O202 Cu22 120.5(5) . . ?
C226 O203 Cu22 110.9(5) . . ?
C226 O203 Cu21 110.8(5) . . ?
Cu22 O203 Cu21 110.2(3) . . ?
C213 N202 C212 122.1(7) . . ?
C213 N202 Cu22 122.8(6) . . ?
C212 N202 Cu22 114.0(5) . . ?
C220 N204 C211 112.2(7) . . ?
C220 N204 C210 103.9(6) . . ?
C211 N204 C210 111.5(7) . . ?
C220 N204 Cu22 114.9(5) . . ?
C211 N204 Cu22 102.0(5) . . ?
C210 N204 Cu22 112.6(5) . . ?
C220 N203 C208 110.7(7) . . ?
C220 N203 C209 104.0(7) . . ?
C208 N203 C209 111.3(7) . . ?
C220 N203 Cu21 114.5(5) . . ?
C208 N203 Cu21 103.6(6) . . ?
C209 N203 Cu21 113.0(5) . . ?
C206 N201 C207 121.0(9) . . ?
C206 N201 Cu21 125.1(8) . . ?
C207 N201 Cu21 113.9(6) . . ?
C10 O11 Cu12 120.9(5) . . ?
C10 O11 Cu11 129.0(5) . . ?
Cu12 O11 Cu11 109.0(2) . . ?
C10 O12 Cu21 127.3(6) . . ?
C10 O13 Cu22 132.3(5) . . ?
O12 C10 O13 126.6(8) . . ?
O12 C10 O11 117.2(7) . . ?
O13 C10 O11 116.2(7) . . ?
O101 C100 C105 124.5(8) . . ?
O101 C100 C101 120.2(9) . . ?
C105 C100 C101 115.4(9) . . ?
C102 C101 C100 123.1(11) . . ?
C102 C101 H101 118.4 . . ?
C100 C101 H101 118.4 . . ?
C101 C102 C103 120.9(11) . . ?
C101 C102 H102 119.6 . . ?
C103 C102 H102 119.6 . . ?
C104 C103 C102 118.1(11) . . ?
C104 C103 H103 121.0 . . ?
C102 C103 H103 121.0 . . ?
C103 C104 C105 121.2(11) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 H104 119.4 . . ?
C104 C105 C100 121.3(9) . . ?
C104 C105 C106 116.7(9) . . ?
C100 C105 C106 122.0(8) . . ?
N101 C106 C105 126.3(9) . . ?
N101 C106 H106 116.9 . . ?
C105 C106 H106 116.9 . . ?
N101 C107 C108 107.4(7) . . ?
N101 C107 H10A 110.2 . . ?
C108 C107 H10A 110.2 . . ?
N101 C107 H10B 110.2 . . ?
C108 C107 H10B 110.2 . . ?
H10A C107 H10B 108.5 . . ?
N103 C108 C107 109.4(7) . . ?
N103 C108 H10C 109.8 . . ?
C107 C108 H10C 109.8 . . ?
N103 C108 H10D 109.8 . . ?
C107 C108 H10D 109.8 . . ?
H10C C108 H10D 108.2 . . ?
N103 C109 C110 104.4(7) . . ?
N103 C109 H10E 110.9 . . ?
C110 C109 H10E 110.9 . . ?
N103 C109 H10F 110.9 . . ?
C110 C109 H10F 110.9 . . ?
H10E C109 H10F 108.9 . . ?
N104 C110 C109 105.7(7) . . ?
N104 C110 H11A 110.6 . . ?
C109 C110 H11A 110.6 . . ?
N104 C110 H11B 110.6 . . ?
C109 C110 H11B 110.6 . . ?
H11A C110 H11B 108.7 . . ?
C112 C111 N104 111.5(7) . . ?
C112 C111 H11C 109.3 . . ?
N104 C111 H11C 109.3 . . ?
C112 C111 H11D 109.3 . . ?
N104 C111 H11D 109.3 . . ?
H11C C111 H11D 108.0 . . ?
N102 C112 C111 107.4(8) . . ?
N102 C112 H11E 110.2 . . ?
C111 C112 H11E 110.2 . . ?
N102 C112 H11F 110.2 . . ?
C111 C112 H11F 110.2 . . ?
H11E C112 H11F 108.5 . . ?
N102 C113 C114 124.4(9) . . ?
N102 C113 H113 117.8 . . ?
C114 C113 H113 117.8 . . ?
C119 C114 C115 118.9(9) . . ?
C119 C114 C113 123.9(8) . . ?
C115 C114 C113 117.2(9) . . ?
C116 C115 C114 120.6(10) . . ?
C116 C115 H115 119.7 . . ?
C114 C115 H115 119.7 . . ?
C115 C116 C117 120.5(10) . . ?
C115 C116 H116 119.7 . . ?
C117 C116 H116 119.7 . . ?
C118 C117 C116 120.6(11) . . ?
C118 C117 H117 119.7 . . ?
C116 C117 H117 119.7 . . ?
C117 C118 C119 120.6(10) . . ?
C117 C118 H118 119.7 . . ?
C119 C118 H118 119.7 . . ?
O102 C119 C114 122.3(8) . . ?
O102 C119 C118 119.0(8) . . ?
C114 C119 C118 118.7(8) . . ?
N103 C120 N104 102.5(6) . . ?
N103 C120 C121 114.3(7) . . ?
N104 C120 C121 115.9(7) . . ?
N103 C120 H120 107.9 . . ?
N104 C120 H120 107.9 . . ?
C121 C120 H120 107.9 . . ?
C122 C121 C126 119.0(8) . . ?
C122 C121 C120 118.9(8) . . ?
C126 C121 C120 122.1(7) . . ?
C123 C122 C121 122.4(9) . . ?
C123 C122 H122 118.8 . . ?
C121 C122 H122 118.8 . . ?
C122 C123 C124 118.0(9) . . ?
C122 C123 H123 121.0 . . ?
C124 C123 H123 121.0 . . ?
C125 C124 C123 121.0(9) . . ?
C125 C124 H124 119.5 . . ?
C123 C124 H124 119.5 . . ?
C124 C125 C126 121.3(9) . . ?
C124 C125 H125 119.3 . . ?
C126 C125 H125 119.3 . . ?
O103 C126 C121 121.0(7) . . ?
O103 C126 C125 120.8(8) . . ?
C121 C126 C125 118.3(8) . . ?
O201 C200 C201 119.0(10) . . ?
O201 C200 C205 123.1(10) . . ?
C201 C200 C205 117.8(10) . . ?
C202 C201 C200 121.9(12) . . ?
C202 C201 H201 119.0 . . ?
C200 C201 H201 119.0 . . ?
C201 C202 C203 121.1(13) . . ?
C201 C202 H202 119.5 . . ?
C203 C202 H202 119.5 . . ?
C204 C203 C202 117.4(12) . . ?
C204 C203 H203 121.3 . . ?
C202 C203 H203 121.3 . . ?
C203 C204 C205 123.2(13) . . ?
C203 C204 H204 118.4 . . ?
C205 C204 H204 118.4 . . ?
C206 C205 C204 117.6(11) . . ?
C206 C205 C200 123.7(9) . . ?
C204 C205 C200 118.5(12) . . ?
N201 C206 C205 125.6(10) . . ?
N201 C206 H206 117.2 . . ?
C205 C206 H206 117.2 . . ?
N201 C207 C208 109.5(8) . . ?
N201 C207 H20A 109.8 . . ?
C208 C207 H20A 109.8 . . ?
N201 C207 H20B 109.8 . . ?
C208 C207 H20B 109.8 . . ?
H20A C207 H20B 108.2 . . ?
N203 C208 C207 107.9(8) . . ?
N203 C208 H20C 110.1 . . ?
C207 C208 H20C 110.1 . . ?
N203 C208 H20D 110.1 . . ?
C207 C208 H20D 110.1 . . ?
H20C C208 H20D 108.4 . . ?
N203 C209 C210 104.3(7) . . ?
N203 C209 H20E 110.9 . . ?
C210 C209 H20E 110.9 . . ?
N203 C209 H20F 110.9 . . ?
C210 C209 H20F 110.9 . . ?
H20E C209 H20F 108.9 . . ?
N204 C210 C209 105.1(7) . . ?
N204 C210 H21A 110.7 . . ?
C209 C210 H21A 110.7 . . ?
N204 C210 H21B 110.7 . . ?
C209 C210 H21B 110.7 . . ?
H21A C210 H21B 108.8 . . ?
N204 C211 C212 108.7(7) . . ?
N204 C211 H21C 109.9 . . ?
C212 C211 H21C 109.9 . . ?
N204 C211 H21D 109.9 . . ?
C212 C211 H21D 109.9 . . ?
H21C C211 H21D 108.3 . . ?
N202 C212 C211 108.3(7) . . ?
N202 C212 H21E 110.0 . . ?
C211 C212 H21E 110.0 . . ?
N202 C212 H21F 110.0 . . ?
C211 C212 H21F 110.0 . . ?
H21E C212 H21F 108.4 . . ?
N202 C213 C214 125.7(8) . . ?
N202 C213 H213 117.1 . . ?
C214 C213 H213 117.1 . . ?
C215 C214 C219 119.9(8) . . ?
C215 C214 C213 117.7(9) . . ?
C219 C214 C213 122.1(8) . . ?
C216 C215 C214 122.4(10) . . ?
C216 C215 H215 118.8 . . ?
C214 C215 H215 118.8 . . ?
C215 C216 C217 117.6(10) . . ?
C215 C216 H216 121.2 . . ?
C217 C216 H216 121.2 . . ?
C218 C217 C216 122.3(10) . . ?
C218 C217 H217 118.8 . . ?
C216 C217 H217 118.8 . . ?
C217 C218 C219 121.3(10) . . ?
C217 C218 H218 119.4 . . ?
C219 C218 H218 119.4 . . ?
O202 C219 C214 124.3(8) . . ?
O202 C219 C218 119.3(8) . . ?
C214 C219 C218 116.4(8) . . ?
N203 C220 N204 101.9(6) . . ?
N203 C220 C221 113.8(8) . . ?
N204 C220 C221 112.9(7) . . ?
N203 C220 H220 109.3 . . ?
N204 C220 H220 109.3 . . ?
C221 C220 H220 109.3 . . ?
C226 C221 C222 119.9(9) . . ?
C226 C221 C220 119.8(8) . . ?
C222 C221 C220 120.2(9) . . ?
C223 C222 C221 120.2(12) . . ?
C223 C222 H222 119.9 . . ?
C221 C222 H222 119.9 . . ?
C222 C223 C224 119.4(12) . . ?
C222 C223 H223 120.3 . . ?
C224 C223 H223 120.3 . . ?
C223 C224 C225 121.4(10) . . ?
C223 C224 H224 119.3 . . ?
C225 C224 H224 119.3 . . ?
C226 C225 C224 119.2(11) . . ?
C226 C225 H225 120.4 . . ?
C224 C225 H225 120.4 . . ?
O203 C226 C225 120.5(9) . . ?
O203 C226 C221 119.5(7) . . ?
C225 C226 C221 120.0(9) . . ?
O21 Cu31 N301 170.9(3) . . ?
O21 Cu31 O301 92.0(3) . . ?
N301 Cu31 O301 91.1(3) . . ?
O21 Cu31 N303 91.4(3) . . ?
N301 Cu31 N303 84.3(3) . . ?
O301 Cu31 N303 170.8(3) . . ?
O21 Cu31 O303 75.5(2) . . ?
N301 Cu31 O303 112.1(3) . . ?
O301 Cu31 O303 102.2(3) . . ?
N303 Cu31 O303 86.9(2) . . ?
O302 Cu32 N302 91.6(3) . . ?
O302 Cu32 O21 92.8(3) . . ?
N302 Cu32 O21 138.8(3) . . ?
O302 Cu32 N304 174.7(3) . . ?
N302 Cu32 N304 83.1(3) . . ?
O21 Cu32 N304 91.4(3) . . ?
O302 Cu32 O303 96.4(3) . . ?
N302 Cu32 O303 141.9(3) . . ?
O21 Cu32 O303 78.0(2) . . ?
N304 Cu32 O303 87.6(2) . . ?
O401 Cu41 N401 91.5(3) . . ?
O401 Cu41 O403 90.4(2) . . ?
N401 Cu41 O403 161.4(3) . . ?
O401 Cu41 O22 93.9(3) . . ?
N401 Cu41 O22 98.9(3) . . ?
O403 Cu41 O22 99.4(2) . . ?
O401 Cu41 N403 165.8(3) . . ?
N401 Cu41 N403 83.4(3) . . ?
O403 Cu41 N403 90.3(2) . . ?
O22 Cu41 N403 99.9(3) . . ?
O402 Cu42 N402 92.3(3) . . ?
O402 Cu42 O403 87.7(2) . . ?
N402 Cu42 O403 158.2(3) . . ?
O402 Cu42 O23 98.4(3) . . ?
N402 Cu42 O23 97.8(3) . . ?
O403 Cu42 O23 103.8(2) . . ?
O402 Cu42 N404 166.1(3) . . ?
N402 Cu42 N404 83.6(3) . . ?
O403 Cu42 N404 91.2(2) . . ?
O23 Cu42 N404 95.3(3) . . ?
C300 O301 Cu31 123.2(6) . . ?
C319 O302 Cu32 125.4(6) . . ?
C326 O303 Cu32 118.5(5) . . ?
C326 O303 Cu31 111.1(5) . . ?
Cu32 O303 Cu31 88.4(2) . . ?
C306 N301 C307 120.3(9) . . ?
C306 N301 Cu31 126.2(7) . . ?
C307 N301 Cu31 112.5(6) . . ?
C313 N302 C312 118.7(7) . . ?
C313 N302 Cu32 125.0(6) . . ?
C312 N302 Cu32 115.0(6) . . ?
C309 N303 C320 101.2(7) . . ?
C309 N303 C308 111.0(7) . . ?
C320 N303 C308 112.8(7) . . ?
C309 N303 Cu31 112.0(5) . . ?
C320 N303 Cu31 116.2(5) . . ?
C308 N303 Cu31 103.9(5) . . ?
C311 N304 C320 110.0(6) . . ?
C311 N304 C310 112.8(7) . . ?
C320 N304 C310 102.9(7) . . ?
C311 N304 Cu32 102.8(5) . . ?
C320 N304 Cu32 119.1(5) . . ?
C310 N304 Cu32 109.6(5) . . ?
C400 O401 Cu41 123.5(6) . . ?
C419 O402 Cu42 125.2(6) . . ?
C426 O403 Cu41 110.2(5) . . ?
C426 O403 Cu42 107.6(4) . . ?
Cu41 O403 Cu42 114.8(3) . . ?
C406 N401 C407 120.7(8) . . ?
C406 N401 Cu41 124.1(6) . . ?
C407 N401 Cu41 114.5(6) . . ?
C413 N402 C412 121.9(8) . . ?
C413 N402 Cu42 124.0(6) . . ?
C412 N402 Cu42 113.9(6) . . ?
C408 N403 C420 111.7(7) . . ?
C408 N403 C409 111.6(7) . . ?
C420 N403 C409 105.2(6) . . ?
C408 N403 Cu41 101.5(5) . . ?
C420 N403 Cu41 113.8(5) . . ?
C409 N403 Cu41 113.3(5) . . ?
C410 N404 C411 111.7(7) . . ?
C410 N404 C420 103.8(6) . . ?
C411 N404 C420 111.8(6) . . ?
C410 N404 Cu42 114.7(5) . . ?
C411 N404 Cu42 101.7(5) . . ?
C420 N404 Cu42 113.4(5) . . ?
C20 O21 Cu31 119.0(5) . . ?
C20 O21 Cu32 124.9(5) . . ?
Cu31 O21 Cu32 111.6(3) . . ?
C20 O22 Cu41 132.9(6) . . ?
C20 O23 Cu42 128.9(6) . . ?
O22 C20 O23 126.5(8) . . ?
O22 C20 O21 116.6(8) . . ?
O23 C20 O21 116.9(8) . . ?
O301 C300 C301 120.1(9) . . ?
O301 C300 C305 122.9(9) . . ?
C301 C300 C305 117.0(9) . . ?
C302 C301 C300 121.6(10) . . ?
C302 C301 H301 119.2 . . ?
C300 C301 H301 119.2 . . ?
C301 C302 C303 121.8(12) . . ?
C301 C302 H302 119.1 . . ?
C303 C302 H302 119.1 . . ?
C304 C303 C302 117.6(11) . . ?
C304 C303 H303 121.2 . . ?
C302 C303 H303 121.2 . . ?
C303 C304 C305 123.8(10) . . ?
C303 C304 H304 118.1 . . ?
C305 C304 H304 118.1 . . ?
C304 C305 C300 118.2(10) . . ?
C304 C305 C306 119.9(9) . . ?
C300 C305 C306 121.9(9) . . ?
N301 C306 C305 125.5(9) . . ?
N301 C306 H306 117.2 . . ?
C305 C306 H306 117.2 . . ?
N301 C307 C308 106.3(8) . . ?
N301 C307 H30A 110.5 . . ?
C308 C307 H30A 110.5 . . ?
N301 C307 H30B 110.5 . . ?
C308 C307 H30B 110.5 . . ?
H30A C307 H30B 108.7 . . ?
C307 C308 N303 111.4(7) . . ?
C307 C308 H30C 109.4 . . ?
N303 C308 H30C 109.4 . . ?
C307 C308 H30D 109.4 . . ?
N303 C308 H30D 109.4 . . ?
H30C C308 H30D 108.0 . . ?
N303 C309 C310 106.6(7) . . ?
N303 C309 H30E 110.4 . . ?
C310 C309 H30E 110.4 . . ?
N303 C309 H30F 110.4 . . ?
C310 C309 H30F 110.4 . . ?
H30E C309 H30F 108.6 . . ?
N304 C310 C309 104.3(7) . . ?
N304 C310 H31A 110.9 . . ?
C309 C310 H31A 110.9 . . ?
N304 C310 H31B 110.9 . . ?
C309 C310 H31B 110.9 . . ?
H31A C310 H31B 108.9 . . ?
N304 C311 C312 109.3(7) . . ?
N304 C311 H31C 109.8 . . ?
C312 C311 H31C 109.8 . . ?
N304 C311 H31D 109.8 . . ?
C312 C311 H31D 109.8 . . ?
H31C C311 H31D 108.3 . . ?
N302 C312 C311 106.9(7) . . ?
N302 C312 H31E 110.3 . . ?
C311 C312 H31E 110.3 . . ?
N302 C312 H31F 110.3 . . ?
C311 C312 H31F 110.3 . . ?
H31E C312 H31F 108.6 . . ?
N302 C313 C314 125.9(8) . . ?
N302 C313 H313 117.0 . . ?
C314 C313 H313 117.0 . . ?
C315 C314 C313 118.2(9) . . ?
C315 C314 C319 119.0(9) . . ?
C313 C314 C319 122.8(8) . . ?
C316 C315 C314 122.5(10) . . ?
C316 C315 H315 118.8 . . ?
C314 C315 H315 118.8 . . ?
C317 C316 C315 117.4(10) . . ?
C317 C316 H316 121.3 . . ?
C315 C316 H316 121.3 . . ?
C316 C317 C318 123.5(10) . . ?
C316 C317 H317 118.2 . . ?
C318 C317 H317 118.2 . . ?
C317 C318 C319 120.6(10) . . ?
C317 C318 H318 119.7 . . ?
C319 C318 H318 119.7 . . ?
O302 C319 C318 119.6(9) . . ?
O302 C319 C314 123.5(8) . . ?
C318 C319 C314 116.9(8) . . ?
N304 C320 C321 115.1(7) . . ?
N304 C320 N303 101.6(6) . . ?
C321 C320 N303 116.3(7) . . ?
N304 C320 H320 107.8 . . ?
C321 C320 H320 107.8 . . ?
N303 C320 H320 107.8 . . ?
C326 C321 C322 121.4(9) . . ?
C326 C321 C320 121.3(8) . . ?
C322 C321 C320 117.3(8) . . ?
C321 C322 C323 119.9(10) . . ?
C321 C322 H322 120.0 . . ?
C323 C322 H322 120.0 . . ?
C324 C323 C322 118.9(10) . . ?
C324 C323 H323 120.5 . . ?
C322 C323 H323 120.5 . . ?
C325 C324 C323 121.3(10) . . ?
C325 C324 H324 119.4 . . ?
C323 C324 H324 119.4 . . ?
C324 C325 C326 120.6(10) . . ?
C324 C325 H325 119.7 . . ?
C326 C325 H325 119.7 . . ?
O303 C326 C321 122.2(7) . . ?
O303 C326 C325 120.2(8) . . ?
C321 C326 C325 117.6(8) . . ?
O401 C400 C401 119.8(8) . . ?
O401 C400 C405 124.1(8) . . ?
C401 C400 C405 116.1(8) . . ?
C402 C401 C400 121.7(10) . . ?
C402 C401 H401 119.2 . . ?
C400 C401 H401 119.2 . . ?
C401 C402 C403 120.9(10) . . ?
C401 C402 H402 119.5 . . ?
C403 C402 H402 119.5 . . ?
C404 C403 C402 118.8(10) . . ?
C404 C403 H403 120.6 . . ?
C402 C403 H403 120.6 . . ?
C403 C404 C405 123.0(11) . . ?
C403 C404 H404 118.5 . . ?
C405 C404 H404 118.5 . . ?
C404 C405 C400 119.4(9) . . ?
C404 C405 C406 117.9(9) . . ?
C400 C405 C406 122.7(8) . . ?
N401 C406 C405 125.2(9) . . ?
N401 C406 H406 117.4 . . ?
C405 C406 H406 117.4 . . ?
N401 C407 C408 107.3(7) . . ?
N401 C407 H40A 110.3 . . ?
C408 C407 H40A 110.3 . . ?
N401 C407 H40B 110.3 . . ?
C408 C407 H40B 110.3 . . ?
H40A C407 H40B 108.5 . . ?
N403 C408 C407 108.3(7) . . ?
N403 C408 H40C 110.0 . . ?
C407 C408 H40C 110.0 . . ?
N403 C408 H40D 110.0 . . ?
C407 C408 H40D 110.0 . . ?
H40C C408 H40D 108.4 . . ?
N403 C409 C410 104.7(7) . . ?
N403 C409 H40E 110.8 . . ?
C410 C409 H40E 110.8 . . ?
N403 C409 H40F 110.8 . . ?
C410 C409 H40F 110.8 . . ?
H40E C409 H40F 108.9 . . ?
N404 C410 C409 105.8(7) . . ?
N404 C410 H41A 110.6 . . ?
C409 C410 H41A 110.6 . . ?
N404 C410 H41B 110.6 . . ?
C409 C410 H41B 110.6 . . ?
H41A C410 H41B 108.7 . . ?
N404 C411 C412 108.7(7) . . ?
N404 C411 H41C 110.0 . . ?
C412 C411 H41C 110.0 . . ?
N404 C411 H41D 110.0 . . ?
C412 C411 H41D 110.0 . . ?
H41C C411 H41D 108.3 . . ?
N402 C412 C411 108.3(7) . . ?
N402 C412 H41E 110.0 . . ?
C411 C412 H41E 110.0 . . ?
N402 C412 H41F 110.0 . . ?
C411 C412 H41F 110.0 . . ?
H41E C412 H41F 108.4 . . ?
N402 C413 C414 127.1(8) . . ?
N402 C413 H413 116.5 . . ?
C414 C413 H413 116.5 . . ?
C415 C414 C413 119.6(9) . . ?
C415 C414 C419 118.9(9) . . ?
C413 C414 C419 121.2(8) . . ?
C414 C415 C416 123.0(10) . . ?
C414 C415 H415 118.5 . . ?
C416 C415 H415 118.5 . . ?
C417 C416 C415 117.6(10) . . ?
C417 C416 H416 121.2 . . ?
C415 C416 H416 121.2 . . ?
C418 C417 C416 123.6(10) . . ?
C418 C417 H417 118.2 . . ?
C416 C417 H417 118.2 . . ?
C417 C418 C419 120.5(9) . . ?
C417 C418 H418 119.8 . . ?
C419 C418 H418 119.8 . . ?
O402 C419 C414 124.8(8) . . ?
O402 C419 C418 118.8(8) . . ?
C414 C419 C418 116.4(8) . . ?
C421 C420 N404 113.9(7) . . ?
C421 C420 N403 113.4(7) . . ?
N404 C420 N403 100.7(6) . . ?
C421 C420 H420 109.5 . . ?
N404 C420 H420 109.5 . . ?
N403 C420 H420 109.5 . . ?
C422 C421 C426 118.6(8) . . ?
C422 C421 C420 121.7(8) . . ?
C426 C421 C420 119.6(7) . . ?
C423 C422 C421 121.3(9) . . ?
C423 C422 H422 119.4 . . ?
C421 C422 H422 119.4 . . ?
C424 C423 C422 120.0(9) . . ?
C424 C423 H423 120.0 . . ?
C422 C423 H423 120.0 . . ?
C423 C424 C425 121.1(9) . . ?
C423 C424 H424 119.4 . . ?
C425 C424 H424 119.4 . . ?
C424 C425 C426 119.1(9) . . ?
C424 C425 H425 120.5 . . ?
C426 C425 H425 120.5 . . ?
O403 C426 C425 120.1(8) . . ?
O403 C426 C421 120.0(7) . . ?
C425 C426 C421 119.9(8) . . ?
H1WA O1W H1WB 109.1 . . ?
H2WA O2W H2WB 98.8 . . ?
H3WA O3W H3WB 73.0 . . ?
H4WA O4W H4WB 95.2 . . ?
H5WA O5W H5WB 111.0 . . ?
H6WA O6W H6WB 78.1 . . ?
H7WA O7W H7WB 122.8 . . ?
H8WA O8W H8WB 107.2 . . ?
H9WA O9W H9WB 100.4 . . ?
H10G O10W H10H 64.3 . . ?
H11G O11W H11H 133.4 . . ?
H12A O12W H12B 140.8 . . ?
H13A O13W H13B 145.7 . . ?
H14A O14W H14B 100.5 . . ?
H15A O15W H15B 129.1 . . ?
H16A O16W H16B 105.8 . . ?
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
Cu11 O101 1.937(6) . ?
Cu11 N101 1.965(7) . ?
Cu11 O11 2.055(5) . ?
Cu11 N103 2.075(7) . ?
Cu11 O103 2.093(6) . ?
Cu12 O11 1.898(5) . ?
Cu12 O102 1.932(6) . ?
Cu12 N102 1.935(7) . ?
Cu12 N104 2.135(7) . ?
Cu21 O201 1.925(7) . ?
Cu21 N201 1.963(7) . ?
Cu21 O203 1.990(6) . ?
Cu21 N203 2.117(8) . ?
Cu21 O12 2.129(6) . ?
Cu22 O202 1.942(5) . ?
Cu22 N202 1.960(7) . ?
Cu22 O203 1.978(5) . ?
Cu22 N204 2.081(7) . ?
Cu22 O13 2.119(6) . ?
O101 C100 1.301(11) . ?
O102 C119 1.342(10) . ?
O103 C126 1.329(10) . ?
N101 C106 1.267(11) . ?
N101 C107 1.484(11) . ?
N102 C113 1.293(11) . ?
N102 C112 1.454(11) . ?
N103 C120 1.482(11) . ?
N103 C108 1.481(11) . ?
N103 C109 1.502(11) . ?
N104 C110 1.483(11) . ?
N104 C120 1.491(10) . ?
N104 C111 1.493(11) . ?
O201 C200 1.295(11) . ?
O202 C219 1.315(10) . ?
O203 C226 1.362(10) . ?
N202 C213 1.272(10) . ?
N202 C212 1.460(11) . ?
N204 C220 1.491(11) . ?
N204 C211 1.493(11) . ?
N204 C210 1.504(10) . ?
N203 C220 1.473(11) . ?
N203 C208 1.480(11) . ?
N203 C209 1.492(11) . ?
N201 C206 1.276(13) . ?
N201 C207 1.437(13) . ?
O11 C10 1.324(9) . ?
O12 C10 1.255(9) . ?
O13 C10 1.261(9) . ?
C100 C105 1.422(13) . ?
C100 C101 1.421(13) . ?
C101 C102 1.355(15) . ?
C101 H101 0.9300 . ?
C102 C103 1.417(17) . ?
C102 H102 0.9300 . ?
C103 C104 1.379(15) . ?
C103 H103 0.9300 . ?
C104 C105 1.405(13) . ?
C104 H104 0.9300 . ?
C105 C106 1.425(13) . ?
C106 H106 0.9300 . ?
C107 C108 1.503(13) . ?
C107 H10A 0.9700 . ?
C107 H10B 0.9700 . ?
C108 H10C 0.9700 . ?
C108 H10D 0.9700 . ?
C109 C110 1.541(13) . ?
C109 H10E 0.9700 . ?
C109 H10F 0.9700 . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
C111 C112 1.492(14) . ?
C111 H11C 0.9700 . ?
C111 H11D 0.9700 . ?
C112 H11E 0.9700 . ?
C112 H11F 0.9700 . ?
C113 C114 1.430(13) . ?
C113 H113 0.9300 . ?
C114 C119 1.395(12) . ?
C114 C115 1.419(13) . ?
C115 C116 1.356(15) . ?
C115 H115 0.9300 . ?
C116 C117 1.379(15) . ?
C116 H116 0.9300 . ?
C117 C118 1.362(14) . ?
C117 H117 0.9300 . ?
C118 C119 1.416(12) . ?
C118 H118 0.9300 . ?
C120 C121 1.492(12) . ?
C120 H120 0.9800 . ?
C121 C122 1.394(12) . ?
C121 C126 1.403(11) . ?
C122 C123 1.387(14) . ?
C122 H122 0.9300 . ?
C123 C124 1.387(14) . ?
C123 H123 0.9300 . ?
C124 C125 1.372(13) . ?
C124 H124 0.9300 . ?
C125 C126 1.408(12) . ?
C125 H125 0.9300 . ?
C200 C201 1.409(16) . ?
C200 C205 1.427(14) . ?
C201 C202 1.372(15) . ?
C201 H201 0.9300 . ?
C202 C203 1.415(18) . ?
C202 H202 0.9300 . ?
C203 C204 1.379(19) . ?
C203 H203 0.9300 . ?
C204 C205 1.409(15) . ?
C204 H204 0.9300 . ?
C205 C206 1.409(15) . ?
C206 H206 0.9300 . ?
C207 C208 1.530(14) . ?
C207 H20A 0.9700 . ?
C207 H20B 0.9700 . ?
C208 H20C 0.9700 . ?
C208 H20D 0.9700 . ?
C209 C210 1.538(13) . ?
C209 H20E 0.9700 . ?
C209 H20F 0.9700 . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
C211 C212 1.499(13) . ?
C211 H21C 0.9700 . ?
C211 H21D 0.9700 . ?
C212 H21E 0.9700 . ?
C212 H21F 0.9700 . ?
C213 C214 1.437(12) . ?
C213 H213 0.9300 . ?
C214 C215 1.403(12) . ?
C214 C219 1.413(12) . ?
C215 C216 1.366(14) . ?
C215 H215 0.9300 . ?
C216 C217 1.377(16) . ?
C216 H216 0.9300 . ?
C217 C218 1.370(14) . ?
C217 H217 0.9300 . ?
C218 C219 1.416(12) . ?
C218 H218 0.9300 . ?
C220 C221 1.491(12) . ?
C220 H220 0.9800 . ?
C221 C226 1.390(13) . ?
C221 C222 1.414(13) . ?
C222 C223 1.364(16) . ?
C222 H222 0.9300 . ?
C223 C224 1.389(18) . ?
C223 H223 0.9300 . ?
C224 C225 1.398(16) . ?
C224 H224 0.9300 . ?
C225 C226 1.381(12) . ?
C225 H225 0.9300 . ?
Cu31 O21 1.902(5) . ?
Cu31 N301 1.921(8) . ?
Cu31 O301 1.941(6) . ?
Cu31 N303 2.146(7) . ?
Cu31 O303 2.404(7) . ?
Cu32 O302 1.925(6) . ?
Cu32 N302 1.949(7) . ?
Cu32 O21 2.003(6) . ?
Cu32 N304 2.085(7) . ?
Cu32 O303 2.225(6) . ?
Cu41 O401 1.949(6) . ?
Cu41 N401 1.948(7) . ?
Cu41 O403 1.957(5) . ?
Cu41 O22 2.094(6) . ?
Cu41 N403 2.126(7) . ?
Cu42 O402 1.938(6) . ?
Cu42 N402 1.960(7) . ?
Cu42 O403 1.966(5) . ?
Cu42 O23 2.089(6) . ?
Cu42 N404 2.115(7) . ?
O301 C300 1.304(11) . ?
O302 C319 1.311(10) . ?
O303 C326 1.327(10) . ?
N301 C306 1.253(12) . ?
N301 C307 1.480(12) . ?
N302 C313 1.298(11) . ?
N302 C312 1.476(11) . ?
N303 C309 1.487(11) . ?
N303 C320 1.496(11) . ?
N303 C308 1.500(11) . ?
N304 C311 1.483(11) . ?
N304 C320 1.484(11) . ?
N304 C310 1.499(11) . ?
O401 C400 1.292(10) . ?
O402 C419 1.288(10) . ?
O403 C426 1.367(10) . ?
N401 C406 1.289(11) . ?
N401 C407 1.463(11) . ?
N402 C413 1.261(11) . ?
N402 C412 1.453(11) . ?
N403 C408 1.487(11) . ?
N403 C420 1.500(11) . ?
N403 C409 1.500(10) . ?
N404 C410 1.484(10) . ?
N404 C411 1.491(11) . ?
N404 C420 1.493(10) . ?
O21 C20 1.329(9) . ?
O22 C20 1.245(10) . ?
O23 C20 1.251(10) . ?
C300 C301 1.423(14) . ?
C300 C305 1.432(13) . ?
C301 C302 1.353(15) . ?
C301 H301 0.9300 . ?
C302 C303 1.399(16) . ?
C302 H302 0.9300 . ?
C303 C304 1.358(16) . ?
C303 H303 0.9300 . ?
C304 C305 1.399(13) . ?
C304 H304 0.9300 . ?
C305 C306 1.442(14) . ?
C306 H306 0.9300 . ?
C307 C308 1.487(14) . ?
C307 H30A 0.9700 . ?
C307 H30B 0.9700 . ?
C308 H30C 0.9700 . ?
C308 H30D 0.9700 . ?
C309 C310 1.513(13) . ?
C309 H30E 0.9700 . ?
C309 H30F 0.9700 . ?
C310 H31A 0.9700 . ?
C310 H31B 0.9700 . ?
C311 C312 1.511(13) . ?
C311 H31C 0.9700 . ?
C311 H31D 0.9700 . ?
C312 H31E 0.9700 . ?
C312 H31F 0.9700 . ?
C313 C314 1.412(12) . ?
C313 H313 0.9300 . ?
C314 C315 1.404(12) . ?
C314 C319 1.431(12) . ?
C315 C316 1.368(14) . ?
C315 H315 0.9300 . ?
C316 C317 1.356(15) . ?
C316 H316 0.9300 . ?
C317 C318 1.370(14) . ?
C317 H317 0.9300 . ?
C318 C319 1.400(13) . ?
C318 H318 0.9300 . ?
C320 C321 1.493(12) . ?
C320 H320 0.9800 . ?
C321 C326 1.394(12) . ?
C321 C322 1.391(13) . ?
C322 C323 1.405(14) . ?
C322 H322 0.9300 . ?
C323 C324 1.383(16) . ?
C323 H323 0.9300 . ?
C324 C325 1.375(15) . ?
C324 H324 0.9300 . ?
C325 C326 1.421(12) . ?
C325 H325 0.9300 . ?
C400 C401 1.416(12) . ?
C400 C405 1.431(12) . ?
C401 C402 1.382(14) . ?
C401 H401 0.9300 . ?
C402 C403 1.398(16) . ?
C402 H402 0.9300 . ?
C403 C404 1.328(15) . ?
C403 H403 0.9300 . ?
C404 C405 1.413(13) . ?
C404 H404 0.9300 . ?
C405 C406 1.432(13) . ?
C406 H406 0.9300 . ?
C407 C408 1.524(13) . ?
C407 H40A 0.9700 . ?
C407 H40B 0.9700 . ?
C408 H40C 0.9700 . ?
C408 H40D 0.9700 . ?
C409 C410 1.513(13) . ?
C409 H40E 0.9700 . ?
C409 H40F 0.9700 . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
C411 C412 1.516(13) . ?
C411 H41C 0.9700 . ?
C411 H41D 0.9700 . ?
C412 H41E 0.9700 . ?
C412 H41F 0.9700 . ?
C413 C414 1.442(13) . ?
C413 H413 0.9300 . ?
C414 C415 1.386(12) . ?
C414 C419 1.443(12) . ?
C415 C416 1.395(15) . ?
C415 H415 0.9300 . ?
C416 C417 1.358(14) . ?
C416 H416 0.9300 . ?
C417 C418 1.355(13) . ?
C417 H417 0.9300 . ?
C418 C419 1.445(13) . ?
C418 H418 0.9300 . ?
C420 C421 1.488(11) . ?
C420 H420 0.9800 . ?
C421 C422 1.390(12) . ?
C421 C426 1.404(12) . ?
C422 C423 1.372(13) . ?
C422 H422 0.9300 . ?
C423 C424 1.368(14) . ?
C423 H423 0.9300 . ?
C424 C425 1.384(13) . ?
C424 H424 0.9300 . ?
C425 C426 1.405(12) . ?
C425 H425 0.9300 . ?
O1W H1WA 0.8837 . ?
O1W H1WB 0.9787 . ?
O2W H2WA 0.8709 . ?
O2W H2WB 1.1251 . ?
O3W H3WA 0.6943 . ?
O3W H3WB 1.1737 . ?
O4W H4WA 0.8713 . ?
O4W H4WB 0.9562 . ?
O5W H5WA 0.8588 . ?
O5W H5WB 1.1778 . ?
O6W H6WA 0.8856 . ?
O6W H6WB 1.0393 . ?
O7W H7WA 0.6894 . ?
O7W H7WB 0.9967 . ?
O8W H8WA 0.8699 . ?
O8W H8WB 0.8642 . ?
O9W H9WA 0.8981 . ?
O9W H9WB 0.8922 . ?
O10W H10G 0.9127 . ?
O10W H10H 0.9670 . ?
O11W H11G 0.6729 . ?
O11W H11H 0.8778 . ?
O12W H12A 0.8710 . ?
O12W H12B 0.8586 . ?
O13W H13A 0.8688 . ?
O13W H13B 1.0348 . ?
O14W H14A 0.8644 . ?
O14W H14B 0.7688 . ?
O15W H15A 0.8561 . ?
O15W H15B 1.0195 . ?
O16W H16A 0.8742 . ?
O16W H16B 1.2417 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WA O101 0.88 2.11 2.959(9) 161.0 .
O1W H1WB O102 0.98 1.80 2.760(9) 167.7 .
O2W H2WB O401 1.13 1.89 2.916(9) 149.0 .
O2W H2WA O402 0.87 2.03 2.901(9) 178.6 .
O2W H2WA O403 0.87 2.66 3.080(9) 110.8 .
O3W H3WA O15W 0.69 2.47 3.09(3) 149.7 2_566
O3W H3WB O302 1.17 1.90 3.001(11) 153.9 2_566
O4W H4WA O102 0.87 2.46 2.902(11) 112.3 2_676
O4W H4WA O1W 0.87 2.55 3.420(11) 179.1 2_676
O4W H4WB O9W 0.96 1.99 2.914(17) 161.0 .
O5W H5WA O2W 0.86 1.96 2.822(12) 179.5 1_455
O6W H6WB O1W 1.04 1.73 2.763(11) 174.5 2_576
O7W H7WA O11W 0.69 2.36 2.92(2) 139.7 1_455
O7W H7WB O4W 1.00 1.86 2.844(14) 168.7 2_676
O8W H8WA O201 0.87 1.90 2.765(12) 174.2 .
O8W H8WB O202 0.86 1.96 2.823(11) 174.1 .
O9W H9WA O6W 0.90 1.98 2.876(17) 177.2 1_655
O9W H9WB O11W 0.89 1.90 2.79(2) 176.0 .
O10W H10G O12W 0.91 2.63 3.52(2) 164.9 1_666
O10W H10H O303 0.97 2.56 3.435(17) 150.0 1_666
O11W H11G O7W 0.67 2.48 2.92(2) 125.5 1_655
O11W H11H O6W 0.88 2.09 2.97(2) 179.2 2_676
O12W H12A O302 0.87 2.09 2.959(18) 178.7 .
O12W H12B O13W 0.86 2.30 2.90(3) 126.5 2_565
O13W H13A O10W 0.87 2.16 3.03(2) 178.7 2_676
O13W H13B O15W 1.03 1.84 2.84(4) 162.9 1_655
O14W H14A O8W 0.86 1.65 2.52(2) 174.7 .
O15W H15A O13W 0.86 1.99 2.84(4) 179.9 1_455
O15W H15B O12W 1.02 1.70 2.69(4) 164.2 .
O16W H16A O8W 0.87 2.25 3.12(3) 173.9 2_677
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
N101 Cu11 O101 C100 28.9(7) . . . . ?
O11 Cu11 O101 C100 -103.1(7) . . . . ?
N103 Cu11 O101 C100 28(3) . . . . ?
O103 Cu11 O101 C100 176.1(7) . . . . ?
O11 Cu12 O102 C119 141.6(6) . . . . ?
N102 Cu12 O102 C119 -31.3(7) . . . . ?
N104 Cu12 O102 C119 3(3) . . . . ?
O101 Cu11 O103 C126 -138.2(6) . . . . ?
N101 Cu11 O103 C126 -38.3(8) . . . . ?
O11 Cu11 O103 C126 129.2(6) . . . . ?
N103 Cu11 O103 C126 38.5(6) . . . . ?
O101 Cu11 N101 C106 -23.9(8) . . . . ?
O11 Cu11 N101 C106 71.6(9) . . . . ?
N103 Cu11 N101 C106 156.0(8) . . . . ?
O103 Cu11 N101 C106 -125.2(8) . . . . ?
O101 Cu11 N101 C107 169.5(6) . . . . ?
O11 Cu11 N101 C107 -95.0(7) . . . . ?
N103 Cu11 N101 C107 -10.7(6) . . . . ?
O103 Cu11 N101 C107 68.2(8) . . . . ?
O11 Cu12 N102 C113 -98(2) . . . . ?
O102 Cu12 N102 C113 21.3(8) . . . . ?
N104 Cu12 N102 C113 -155.0(8) . . . . ?
O11 Cu12 N102 C112 74(2) . . . . ?
O102 Cu12 N102 C112 -166.8(6) . . . . ?
N104 Cu12 N102 C112 16.9(6) . . . . ?
O101 Cu11 N103 C120 158(2) . . . . ?
N101 Cu11 N103 C120 156.8(6) . . . . ?
O11 Cu11 N103 C120 -71.0(5) . . . . ?
O103 Cu11 N103 C120 9.5(5) . . . . ?
O101 Cu11 N103 C108 35(3) . . . . ?
N101 Cu11 N103 C108 33.8(6) . . . . ?
O11 Cu11 N103 C108 165.9(5) . . . . ?
O103 Cu11 N103 C108 -113.6(6) . . . . ?
O101 Cu11 N103 C109 -84(3) . . . . ?
N101 Cu11 N103 C109 -85.8(6) . . . . ?
O11 Cu11 N103 C109 46.4(6) . . . . ?
O103 Cu11 N103 C109 126.9(6) . . . . ?
O11 Cu12 N104 C110 -44.0(6) . . . . ?
O102 Cu12 N104 C110 95(2) . . . . ?
N102 Cu12 N104 C110 129.3(6) . . . . ?
O11 Cu12 N104 C120 71.7(6) . . . . ?
O102 Cu12 N104 C120 -149(2) . . . . ?
N102 Cu12 N104 C120 -115.1(6) . . . . ?
O11 Cu12 N104 C111 -163.8(6) . . . . ?
O102 Cu12 N104 C111 -25(3) . . . . ?
N102 Cu12 N104 C111 9.4(6) . . . . ?
N201 Cu21 O201 C200 24.7(8) . . . . ?
O203 Cu21 O201 C200 177.2(8) . . . . ?
N203 Cu21 O201 C200 88.9(18) . . . . ?
O12 Cu21 O201 C200 -74.9(8) . . . . ?
N202 Cu22 O202 C219 -39.1(6) . . . . ?
O203 Cu22 O202 C219 159.6(6) . . . . ?
N204 Cu22 O202 C219 -101.0(13) . . . . ?
O13 Cu22 O202 C219 56.8(6) . . . . ?
O202 Cu22 O203 C226 110.1(5) . . . . ?
N202 Cu22 O203 C226 12.3(10) . . . . ?
N204 Cu22 O203 C226 -57.5(5) . . . . ?
O13 Cu22 O203 C226 -159.9(5) . . . . ?
O202 Cu22 O203 Cu21 -126.7(3) . . . . ?
N202 Cu22 O203 Cu21 135.4(7) . . . . ?
N204 Cu22 O203 Cu21 65.7(3) . . . . ?
O13 Cu22 O203 Cu21 -36.8(3) . . . . ?
O201 Cu21 O203 C226 -113.5(6) . . . . ?
N201 Cu21 O203 C226 -19.1(9) . . . . ?
N203 Cu21 O203 C226 56.1(5) . . . . ?
O12 Cu21 O203 C226 153.2(5) . . . . ?
O201 Cu21 O203 Cu22 123.3(3) . . . . ?
N201 Cu21 O203 Cu22 -142.3(6) . . . . ?
N203 Cu21 O203 Cu22 -67.1(3) . . . . ?
O12 Cu21 O203 Cu22 30.0(4) . . . . ?
O202 Cu22 N202 C213 30.6(7) . . . . ?
O203 Cu22 N202 C213 128.6(8) . . . . ?
N204 Cu22 N202 C213 -160.6(7) . . . . ?
O13 Cu22 N202 C213 -59.1(7) . . . . ?
O202 Cu22 N202 C212 -160.8(6) . . . . ?
O203 Cu22 N202 C212 -62.9(10) . . . . ?
N204 Cu22 N202 C212 8.0(6) . . . . ?
O13 Cu22 N202 C212 109.5(6) . . . . ?
O202 Cu22 N204 C220 -91.0(13) . . . . ?
N202 Cu22 N204 C220 -153.6(6) . . . . ?
O203 Cu22 N204 C220 8.6(5) . . . . ?
O13 Cu22 N204 C220 111.8(5) . . . . ?
O202 Cu22 N204 C211 30.7(15) . . . . ?
N202 Cu22 N204 C211 -32.0(5) . . . . ?
O203 Cu22 N204 C211 130.3(5) . . . . ?
O13 Cu22 N204 C211 -126.5(5) . . . . ?
O202 Cu22 N204 C210 150.3(11) . . . . ?
N202 Cu22 N204 C210 87.6(6) . . . . ?
O203 Cu22 N204 C210 -110.1(6) . . . . ?
O13 Cu22 N204 C210 -6.9(6) . . . . ?
O201 Cu21 N203 C220 82.7(17) . . . . ?
N201 Cu21 N203 C220 147.7(6) . . . . ?
O203 Cu21 N203 C220 -5.5(6) . . . . ?
O12 Cu21 N203 C220 -113.5(6) . . . . ?
O201 Cu21 N203 C208 -37.9(18) . . . . ?
N201 Cu21 N203 C208 27.1(6) . . . . ?
O203 Cu21 N203 C208 -126.1(6) . . . . ?
O12 Cu21 N203 C208 125.8(6) . . . . ?
O201 Cu21 N203 C209 -158.4(14) . . . . ?
N201 Cu21 N203 C209 -93.4(6) . . . . ?
O203 Cu21 N203 C209 113.4(6) . . . . ?
O12 Cu21 N203 C209 5.3(6) . . . . ?
O201 Cu21 N201 C206 -11.5(8) . . . . ?
O203 Cu21 N201 C206 -105.3(9) . . . . ?
N203 Cu21 N201 C206 177.9(8) . . . . ?
O12 Cu21 N201 C206 82.1(8) . . . . ?
O201 Cu21 N201 C207 169.3(7) . . . . ?
O203 Cu21 N201 C207 75.5(10) . . . . ?
N203 Cu21 N201 C207 -1.3(7) . . . . ?
O12 Cu21 N201 C207 -97.0(7) . . . . ?
O102 Cu12 O11 C10 -73.0(6) . . . . ?
N102 Cu12 O11 C10 46(2) . . . . ?
N104 Cu12 O11 C10 102.6(6) . . . . ?
O102 Cu12 O11 Cu11 118.2(3) . . . . ?
N102 Cu12 O11 Cu11 -122.9(19) . . . . ?
N104 Cu12 O11 Cu11 -66.2(3) . . . . ?
O101 Cu11 O11 C10 74.5(6) . . . . ?
N101 Cu11 O11 C10 -19.8(7) . . . . ?
N103 Cu11 O11 C10 -100.7(6) . . . . ?
O103 Cu11 O11 C10 169.5(6) . . . . ?
O101 Cu11 O11 Cu12 -117.9(3) . . . . ?
N101 Cu11 O11 Cu12 147.8(3) . . . . ?
N103 Cu11 O11 Cu12 66.9(3) . . . . ?
O103 Cu11 O11 Cu12 -22.9(3) . . . . ?
O201 Cu21 O12 C10 -94.8(7) . . . . ?
N201 Cu21 O12 C10 172.5(7) . . . . ?
O203 Cu21 O12 C10 -3.9(8) . . . . ?
N203 Cu21 O12 C10 88.1(7) . . . . ?
O202 Cu22 O13 C10 121.5(8) . . . . ?
N202 Cu22 O13 C10 -147.6(8) . . . . ?
O203 Cu22 O13 C10 29.9(8) . . . . ?
N204 Cu22 O13 C10 -63.4(8) . . . . ?
Cu21 O12 C10 O13 -12.1(12) . . . . ?
Cu21 O12 C10 O11 168.2(5) . . . . ?
Cu22 O13 C10 O12 -2.5(13) . . . . ?
Cu22 O13 C10 O11 177.1(5) . . . . ?
Cu12 O11 C10 O12 -178.9(5) . . . . ?
Cu11 O11 C10 O12 -12.6(10) . . . . ?
Cu12 O11 C10 O13 1.4(9) . . . . ?
Cu11 O11 C10 O13 167.7(5) . . . . ?
Cu11 O101 C100 C105 -22.2(12) . . . . ?
Cu11 O101 C100 C101 158.3(7) . . . . ?
O101 C100 C101 C102 178.6(9) . . . . ?
C105 C100 C101 C102 -0.8(14) . . . . ?
C100 C101 C102 C103 1.2(16) . . . . ?
C101 C102 C103 C104 -1.5(16) . . . . ?
C102 C103 C104 C105 1.5(16) . . . . ?
C103 C104 C105 C100 -1.3(15) . . . . ?
C103 C104 C105 C106 179.9(10) . . . . ?
O101 C100 C105 C104 -178.6(9) . . . . ?
C101 C100 C105 C104 0.9(13) . . . . ?
O101 C100 C105 C106 0.2(14) . . . . ?
C101 C100 C105 C106 179.6(8) . . . . ?
C107 N101 C106 C105 177.7(9) . . . . ?
Cu11 N101 C106 C105 11.8(14) . . . . ?
C104 C105 C106 N101 -175.8(9) . . . . ?
C100 C105 C106 N101 5.4(15) . . . . ?
C106 N101 C107 C108 177.3(8) . . . . ?
Cu11 N101 C107 C108 -15.3(9) . . . . ?
C120 N103 C108 C107 -178.8(7) . . . . ?
C109 N103 C108 C107 65.9(10) . . . . ?
Cu11 N103 C108 C107 -52.0(8) . . . . ?
N101 C107 C108 N103 45.6(10) . . . . ?
C120 N103 C109 C110 25.9(8) . . . . ?
C108 N103 C109 C110 146.6(7) . . . . ?
Cu11 N103 C109 C110 -100.2(7) . . . . ?
C120 N104 C110 C109 -28.7(8) . . . . ?
C111 N104 C110 C109 -148.7(7) . . . . ?
Cu12 N104 C110 C109 95.7(7) . . . . ?
N103 C109 C110 N104 1.8(9) . . . . ?
C110 N104 C111 C112 -152.4(8) . . . . ?
C120 N104 C111 C112 93.6(9) . . . . ?
Cu12 N104 C111 C112 -33.6(9) . . . . ?
C113 N102 C112 C111 132.7(9) . . . . ?
Cu12 N102 C112 C111 -39.7(9) . . . . ?
N104 C111 C112 N102 48.5(10) . . . . ?
C112 N102 C113 C114 -177.3(9) . . . . ?
Cu12 N102 C113 C114 -5.9(13) . . . . ?
N102 C113 C114 C119 -9.8(14) . . . . ?
N102 C113 C114 C115 169.9(9) . . . . ?
C119 C114 C115 C116 1.9(14) . . . . ?
C113 C114 C115 C116 -177.8(9) . . . . ?
C114 C115 C116 C117 -1.9(15) . . . . ?
C115 C116 C117 C118 0.5(16) . . . . ?
C116 C117 C118 C119 1.0(15) . . . . ?
Cu12 O102 C119 C114 26.4(11) . . . . ?
Cu12 O102 C119 C118 -154.1(6) . . . . ?
C115 C114 C119 O102 179.1(8) . . . . ?
C113 C114 C119 O102 -1.2(13) . . . . ?
C115 C114 C119 C118 -0.4(12) . . . . ?
C113 C114 C119 C118 179.3(8) . . . . ?
C117 C118 C119 O102 179.4(8) . . . . ?
C117 C118 C119 C114 -1.1(13) . . . . ?
C108 N103 C120 N104 -165.5(7) . . . . ?
C109 N103 C120 N104 -44.5(7) . . . . ?
Cu11 N103 C120 N104 76.6(6) . . . . ?
C108 N103 C120 C121 68.3(9) . . . . ?
C109 N103 C120 C121 -170.8(7) . . . . ?
Cu11 N103 C120 C121 -49.7(8) . . . . ?
C110 N104 C120 N103 45.5(7) . . . . ?
C111 N104 C120 N103 165.1(7) . . . . ?
Cu12 N104 C120 N103 -74.3(7) . . . . ?
C110 N104 C120 C121 170.8(7) . . . . ?
C111 N104 C120 C121 -69.7(9) . . . . ?
Cu12 N104 C120 C121 50.9(8) . . . . ?
N103 C120 C121 C122 -125.9(8) . . . . ?
N104 C120 C121 C122 115.2(9) . . . . ?
N103 C120 C121 C126 53.2(11) . . . . ?
N104 C120 C121 C126 -65.8(10) . . . . ?
C126 C121 C122 C123 1.0(14) . . . . ?
C120 C121 C122 C123 -179.9(9) . . . . ?
C121 C122 C123 C124 -0.9(15) . . . . ?
C122 C123 C124 C125 1.2(15) . . . . ?
C123 C124 C125 C126 -1.6(15) . . . . ?
Cu11 O103 C126 C121 -48.6(10) . . . . ?
Cu11 O103 C126 C125 132.6(7) . . . . ?
C122 C121 C126 O103 179.8(8) . . . . ?
C120 C121 C126 O103 0.7(13) . . . . ?
C122 C121 C126 C125 -1.3(13) . . . . ?
C120 C121 C126 C125 179.6(8) . . . . ?
C124 C125 C126 O103 -179.5(8) . . . . ?
C124 C125 C126 C121 1.7(13) . . . . ?
Cu21 O201 C200 C201 155.6(8) . . . . ?
Cu21 O201 C200 C205 -24.7(13) . . . . ?
O201 C200 C201 C202 178.0(10) . . . . ?
C205 C200 C201 C202 -1.7(16) . . . . ?
C200 C201 C202 C203 2.2(19) . . . . ?
C201 C202 C203 C204 -1.4(19) . . . . ?
C202 C203 C204 C205 0.4(18) . . . . ?
C203 C204 C205 C206 176.5(11) . . . . ?
C203 C204 C205 C200 0.0(17) . . . . ?
O201 C200 C205 C206 4.7(16) . . . . ?
C201 C200 C205 C206 -175.6(10) . . . . ?
O201 C200 C205 C204 -179.1(9) . . . . ?
C201 C200 C205 C204 0.6(15) . . . . ?
C207 N201 C206 C205 176.9(10) . . . . ?
Cu21 N201 C206 C205 -2.2(15) . . . . ?
C204 C205 C206 N201 -166.5(10) . . . . ?
C200 C205 C206 N201 9.8(17) . . . . ?
C206 N201 C207 C208 156.0(9) . . . . ?
Cu21 N201 C207 C208 -24.8(10) . . . . ?
C220 N203 C208 C207 -169.7(8) . . . . ?
C209 N203 C208 C207 75.1(11) . . . . ?
Cu21 N203 C208 C207 -46.5(9) . . . . ?
N201 C207 C208 N203 48.6(12) . . . . ?
C220 N203 C209 C210 30.6(9) . . . . ?
C208 N203 C209 C210 149.8(8) . . . . ?
Cu21 N203 C209 C210 -94.2(7) . . . . ?
C220 N204 C210 C209 -22.6(8) . . . . ?
C211 N204 C210 C209 -143.7(7) . . . . ?
Cu22 N204 C210 C209 102.3(7) . . . . ?
N203 C209 C210 N204 -4.6(9) . . . . ?
C220 N204 C211 C212 174.4(7) . . . . ?
C210 N204 C211 C212 -69.5(9) . . . . ?
Cu22 N204 C211 C212 50.9(7) . . . . ?
C213 N202 C212 C211 -172.7(8) . . . . ?
Cu22 N202 C212 C211 18.7(9) . . . . ?
N204 C211 C212 N202 -47.3(9) . . . . ?
C212 N202 C213 C214 -179.5(8) . . . . ?
Cu22 N202 C213 C214 -11.9(12) . . . . ?
N202 C213 C214 C215 174.3(8) . . . . ?
N202 C213 C214 C219 -10.5(13) . . . . ?
C219 C214 C215 C216 2.3(14) . . . . ?
C213 C214 C215 C216 177.6(9) . . . . ?
C214 C215 C216 C217 -1.4(15) . . . . ?
C215 C216 C217 C218 0.5(15) . . . . ?
C216 C217 C218 C219 -0.6(15) . . . . ?
Cu22 O202 C219 C214 30.3(10) . . . . ?
Cu22 O202 C219 C218 -152.4(6) . . . . ?
C215 C214 C219 O202 175.2(8) . . . . ?
C213 C214 C219 O202 0.1(12) . . . . ?
C215 C214 C219 C218 -2.2(12) . . . . ?
C213 C214 C219 C218 -177.2(8) . . . . ?
C217 C218 C219 O202 -176.1(8) . . . . ?
C217 C218 C219 C214 1.4(12) . . . . ?
C208 N203 C220 N204 -164.8(7) . . . . ?
C209 N203 C220 N204 -45.2(8) . . . . ?
Cu21 N203 C220 N204 78.6(7) . . . . ?
C208 N203 C220 C221 73.3(10) . . . . ?
C209 N203 C220 C221 -167.1(7) . . . . ?
Cu21 N203 C220 C221 -43.3(8) . . . . ?
C211 N204 C220 N203 162.4(7) . . . . ?
C210 N204 C220 N203 41.8(8) . . . . ?
Cu22 N204 C220 N203 -81.7(6) . . . . ?
C211 N204 C220 C221 -75.1(9) . . . . ?
C210 N204 C220 C221 164.3(7) . . . . ?
Cu22 N204 C220 C221 40.8(9) . . . . ?
N203 C220 C221 C226 56.8(10) . . . . ?
N204 C220 C221 C226 -58.8(11) . . . . ?
N203 C220 C221 C222 -120.0(9) . . . . ?
N204 C220 C221 C222 124.3(9) . . . . ?
C226 C221 C222 C223 -0.4(15) . . . . ?
C220 C221 C222 C223 176.5(9) . . . . ?
C221 C222 C223 C224 -0.8(17) . . . . ?
C222 C223 C224 C225 1.9(17) . . . . ?
C223 C224 C225 C226 -1.7(16) . . . . ?
Cu22 O203 C226 C225 -121.3(7) . . . . ?
Cu21 O203 C226 C225 116.0(7) . . . . ?
Cu22 O203 C226 C221 59.8(9) . . . . ?
Cu21 O203 C226 C221 -63.0(9) . . . . ?
C224 C225 C226 O203 -178.5(8) . . . . ?
C224 C225 C226 C221 0.4(14) . . . . ?
C222 C221 C226 O203 179.5(8) . . . . ?
C220 C221 C226 O203 2.7(12) . . . . ?
C222 C221 C226 C225 0.6(13) . . . . ?
C220 C221 C226 C225 -176.3(8) . . . . ?
O21 Cu31 O301 C300 -138.1(7) . . . . ?
N301 Cu31 O301 C300 33.4(8) . . . . ?
N303 Cu31 O301 C300 -27(2) . . . . ?
O303 Cu31 O301 C300 146.3(7) . . . . ?
N302 Cu32 O302 C319 -26.8(8) . . . . ?
O21 Cu32 O302 C319 112.2(7) . . . . ?
N304 Cu32 O302 C319 -31(4) . . . . ?
O303 Cu32 O302 C319 -169.6(7) . . . . ?
O302 Cu32 O303 C326 138.7(6) . . . . ?
N302 Cu32 O303 C326 37.8(8) . . . . ?
O21 Cu32 O303 C326 -129.8(6) . . . . ?
N304 Cu32 O303 C326 -37.8(6) . . . . ?
O302 Cu32 O303 Cu31 -108.0(3) . . . . ?
N302 Cu32 O303 Cu31 151.0(4) . . . . ?
O21 Cu32 O303 Cu31 -16.5(2) . . . . ?
N304 Cu32 O303 Cu31 75.4(2) . . . . ?
O21 Cu31 O303 C326 137.7(6) . . . . ?
N301 Cu31 O303 C326 -37.1(6) . . . . ?
O301 Cu31 O303 C326 -133.4(5) . . . . ?
N303 Cu31 O303 C326 45.4(6) . . . . ?
O21 Cu31 O303 Cu32 17.6(2) . . . . ?
N301 Cu31 O303 Cu32 -157.2(3) . . . . ?
O301 Cu31 O303 Cu32 106.5(3) . . . . ?
N303 Cu31 O303 Cu32 -74.7(2) . . . . ?
O21 Cu31 N301 C306 87(2) . . . . ?
O301 Cu31 N301 C306 -23.1(9) . . . . ?
N303 Cu31 N301 C306 148.9(9) . . . . ?
O303 Cu31 N301 C306 -126.8(9) . . . . ?
O21 Cu31 N301 C307 -81(2) . . . . ?
O301 Cu31 N301 C307 168.7(7) . . . . ?
N303 Cu31 N301 C307 -19.3(7) . . . . ?
O303 Cu31 N301 C307 65.0(7) . . . . ?
O302 Cu32 N302 C313 19.3(8) . . . . ?
O21 Cu32 N302 C313 -76.8(8) . . . . ?
N304 Cu32 N302 C313 -161.0(8) . . . . ?
O303 Cu32 N302 C313 121.9(7) . . . . ?
O302 Cu32 N302 C312 -173.5(7) . . . . ?
O21 Cu32 N302 C312 90.3(7) . . . . ?
N304 Cu32 N302 C312 6.1(6) . . . . ?
O303 Cu32 N302 C312 -71.0(8) . . . . ?
O21 Cu31 N303 C309 43.8(6) . . . . ?
N301 Cu31 N303 C309 -128.2(6) . . . . ?
O301 Cu31 N303 C309 -67.7(19) . . . . ?
O303 Cu31 N303 C309 119.2(6) . . . . ?
O21 Cu31 N303 C320 -71.8(6) . . . . ?
N301 Cu31 N303 C320 116.2(6) . . . . ?
O301 Cu31 N303 C320 176.7(15) . . . . ?
O303 Cu31 N303 C320 3.6(6) . . . . ?
O21 Cu31 N303 C308 163.7(6) . . . . ?
N301 Cu31 N303 C308 -8.3(6) . . . . ?
O301 Cu31 N303 C308 52.2(19) . . . . ?
O303 Cu31 N303 C308 -120.9(6) . . . . ?
O302 Cu32 N304 C311 -27(3) . . . . ?
N302 Cu32 N304 C311 -30.4(5) . . . . ?
O21 Cu32 N304 C311 -169.5(5) . . . . ?
O303 Cu32 N304 C311 112.6(5) . . . . ?
O302 Cu32 N304 C320 -148(3) . . . . ?
N302 Cu32 N304 C320 -152.3(6) . . . . ?
O21 Cu32 N304 C320 68.7(6) . . . . ?
O303 Cu32 N304 C320 -9.2(6) . . . . ?
O302 Cu32 N304 C310 94(3) . . . . ?
N302 Cu32 N304 C310 89.8(6) . . . . ?
O21 Cu32 N304 C310 -49.3(6) . . . . ?
O303 Cu32 N304 C310 -127.2(6) . . . . ?
N401 Cu41 O401 C400 31.6(7) . . . . ?
O403 Cu41 O401 C400 -166.9(7) . . . . ?
O22 Cu41 O401 C400 -67.4(7) . . . . ?
N403 Cu41 O401 C400 100.2(12) . . . . ?
N402 Cu42 O402 C419 -23.7(8) . . . . ?
O403 Cu42 O402 C419 178.2(7) . . . . ?
O23 Cu42 O402 C419 74.6(7) . . . . ?
N404 Cu42 O402 C419 -96.1(13) . . . . ?
O401 Cu41 O403 C426 -106.0(5) . . . . ?
N401 Cu41 O403 C426 -9.9(10) . . . . ?
O22 Cu41 O403 C426 160.0(5) . . . . ?
N403 Cu41 O403 C426 59.8(5) . . . . ?
O401 Cu41 O403 Cu42 132.4(3) . . . . ?
N401 Cu41 O403 Cu42 -131.5(7) . . . . ?
O22 Cu41 O403 Cu42 38.4(3) . . . . ?
N403 Cu41 O403 Cu42 -61.8(3) . . . . ?
O402 Cu42 O403 C426 106.9(5) . . . . ?
N402 Cu42 O403 C426 16.4(10) . . . . ?
O23 Cu42 O403 C426 -154.9(5) . . . . ?
N404 Cu42 O403 C426 -59.2(5) . . . . ?
O402 Cu42 O403 Cu41 -130.1(3) . . . . ?
N402 Cu42 O403 Cu41 139.4(6) . . . . ?
O23 Cu42 O403 Cu41 -31.9(3) . . . . ?
N404 Cu42 O403 Cu41 63.8(3) . . . . ?
O401 Cu41 N401 C406 -25.7(7) . . . . ?
O403 Cu41 N401 C406 -121.7(9) . . . . ?
O22 Cu41 N401 C406 68.5(7) . . . . ?
N403 Cu41 N401 C406 167.6(7) . . . . ?
O401 Cu41 N401 C407 163.6(6) . . . . ?
O403 Cu41 N401 C407 67.7(11) . . . . ?
O22 Cu41 N401 C407 -102.2(6) . . . . ?
N403 Cu41 N401 C407 -3.1(6) . . . . ?
O402 Cu42 N402 C413 21.7(8) . . . . ?
O403 Cu42 N402 C413 111.4(9) . . . . ?
O23 Cu42 N402 C413 -77.1(8) . . . . ?
N404 Cu42 N402 C413 -171.6(8) . . . . ?
O402 Cu42 N402 C412 -163.4(6) . . . . ?
O403 Cu42 N402 C412 -73.7(10) . . . . ?
O23 Cu42 N402 C412 97.8(6) . . . . ?
N404 Cu42 N402 C412 3.3(6) . . . . ?
O401 Cu41 N403 C408 -39.8(13) . . . . ?
N401 Cu41 N403 C408 29.7(5) . . . . ?
O403 Cu41 N403 C408 -132.8(5) . . . . ?
O22 Cu41 N403 C408 127.6(5) . . . . ?
O401 Cu41 N403 C420 80.3(12) . . . . ?
N401 Cu41 N403 C420 149.8(5) . . . . ?
O403 Cu41 N403 C420 -12.7(5) . . . . ?
O22 Cu41 N403 C420 -112.3(5) . . . . ?
O401 Cu41 N403 C409 -159.6(10) . . . . ?
N401 Cu41 N403 C409 -90.1(6) . . . . ?
O403 Cu41 N403 C409 107.4(6) . . . . ?
O22 Cu41 N403 C409 7.8(6) . . . . ?
O402 Cu42 N404 C410 165.2(9) . . . . ?
N402 Cu42 N404 C410 91.7(6) . . . . ?
O403 Cu42 N404 C410 -109.5(6) . . . . ?
O23 Cu42 N404 C410 -5.5(6) . . . . ?
O402 Cu42 N404 C411 44.4(13) . . . . ?
N402 Cu42 N404 C411 -29.0(5) . . . . ?
O403 Cu42 N404 C411 129.7(5) . . . . ?
O23 Cu42 N404 C411 -126.3(5) . . . . ?
O402 Cu42 N404 C420 -75.7(12) . . . . ?
N402 Cu42 N404 C420 -149.2(6) . . . . ?
O403 Cu42 N404 C420 9.6(5) . . . . ?
O23 Cu42 N404 C420 113.5(5) . . . . ?
N301 Cu31 O21 C20 -30(2) . . . . ?
O301 Cu31 O21 C20 79.3(6) . . . . ?
N303 Cu31 O21 C20 -92.1(6) . . . . ?
O303 Cu31 O21 C20 -178.6(6) . . . . ?
N301 Cu31 O21 Cu32 126.9(18) . . . . ?
O301 Cu31 O21 Cu32 -123.3(3) . . . . ?
N303 Cu31 O21 Cu32 65.3(3) . . . . ?
O303 Cu31 O21 Cu32 -21.2(2) . . . . ?
O302 Cu32 O21 C20 -85.5(6) . . . . ?
N302 Cu32 O21 C20 10.2(8) . . . . ?
N304 Cu32 O21 C20 91.3(6) . . . . ?
O303 Cu32 O21 C20 178.5(6) . . . . ?
O302 Cu32 O21 Cu31 118.7(3) . . . . ?
N302 Cu32 O21 Cu31 -145.6(3) . . . . ?
N304 Cu32 O21 Cu31 -64.5(3) . . . . ?
O303 Cu32 O21 Cu31 22.7(3) . . . . ?
O401 Cu41 O22 C20 -118.0(8) . . . . ?
N401 Cu41 O22 C20 149.8(8) . . . . ?
O403 Cu41 O22 C20 -26.9(9) . . . . ?
N403 Cu41 O22 C20 65.1(9) . . . . ?
O402 Cu42 O23 C20 92.5(8) . . . . ?
N402 Cu42 O23 C20 -174.0(8) . . . . ?
O403 Cu42 O23 C20 2.7(8) . . . . ?
N404 Cu42 O23 C20 -89.8(8) . . . . ?
Cu41 O22 C20 O23 -1.7(14) . . . . ?
Cu41 O22 C20 O21 178.9(5) . . . . ?
Cu42 O23 C20 O22 15.9(14) . . . . ?
Cu42 O23 C20 O21 -164.7(5) . . . . ?
Cu31 O21 C20 O22 -9.6(10) . . . . ?
Cu32 O21 C20 O22 -163.7(6) . . . . ?
Cu31 O21 C20 O23 171.0(6) . . . . ?
Cu32 O21 C20 O23 16.8(10) . . . . ?
Cu31 O301 C300 C301 151.3(7) . . . . ?
Cu31 O301 C300 C305 -29.7(12) . . . . ?
O301 C300 C301 C302 177.6(10) . . . . ?
C305 C300 C301 C302 -1.5(15) . . . . ?
C300 C301 C302 C303 -0.5(18) . . . . ?
C301 C302 C303 C304 0.5(19) . . . . ?
C302 C303 C304 C305 1.6(18) . . . . ?
C303 C304 C305 C300 -3.6(16) . . . . ?
C303 C304 C305 C306 175.3(11) . . . . ?
O301 C300 C305 C304 -175.7(9) . . . . ?
C301 C300 C305 C304 3.4(13) . . . . ?
O301 C300 C305 C306 5.5(14) . . . . ?
C301 C300 C305 C306 -175.5(9) . . . . ?
C307 N301 C306 C305 175.7(9) . . . . ?
Cu31 N301 C306 C305 8.4(15) . . . . ?
C304 C305 C306 N301 -172.5(10) . . . . ?
C300 C305 C306 N301 6.4(16) . . . . ?
C306 N301 C307 C308 -125.8(10) . . . . ?
Cu31 N301 C307 C308 43.1(10) . . . . ?
N301 C307 C308 N303 -51.2(11) . . . . ?
C309 N303 C308 C307 155.2(9) . . . . ?
C320 N303 C308 C307 -92.1(10) . . . . ?
Cu31 N303 C308 C307 34.5(9) . . . . ?
C320 N303 C309 C310 29.8(8) . . . . ?
C308 N303 C309 C310 149.7(8) . . . . ?
Cu31 N303 C309 C310 -94.5(7) . . . . ?
C311 N304 C310 C309 -145.0(7) . . . . ?
C320 N304 C310 C309 -26.6(8) . . . . ?
Cu32 N304 C310 C309 101.0(7) . . . . ?
N303 C309 C310 N304 -2.3(9) . . . . ?
C320 N304 C311 C312 177.7(7) . . . . ?
C310 N304 C311 C312 -68.1(9) . . . . ?
Cu32 N304 C311 C312 49.9(8) . . . . ?
C313 N302 C312 C311 -172.2(8) . . . . ?
Cu32 N302 C312 C311 19.8(10) . . . . ?
N304 C311 C312 N302 -47.0(10) . . . . ?
C312 N302 C313 C314 -174.3(9) . . . . ?
Cu32 N302 C313 C314 -7.6(13) . . . . ?
N302 C313 C314 C315 175.4(9) . . . . ?
N302 C313 C314 C319 -5.5(15) . . . . ?
C313 C314 C315 C316 -178.6(10) . . . . ?
C319 C314 C315 C316 2.3(15) . . . . ?
C314 C315 C316 C317 -2.0(17) . . . . ?
C315 C316 C317 C318 0.5(18) . . . . ?
C316 C317 C318 C319 0.6(17) . . . . ?
Cu32 O302 C319 C318 -159.6(7) . . . . ?
Cu32 O302 C319 C314 22.7(12) . . . . ?
C317 C318 C319 O302 -178.1(9) . . . . ?
C317 C318 C319 C314 -0.2(15) . . . . ?
C315 C314 C319 O302 176.6(9) . . . . ?
C313 C314 C319 O302 -2.5(14) . . . . ?
C315 C314 C319 C318 -1.1(13) . . . . ?
C313 C314 C319 C318 179.8(9) . . . . ?
C311 N304 C320 C321 -67.3(9) . . . . ?
C310 N304 C320 C321 172.3(7) . . . . ?
Cu32 N304 C320 C321 50.9(9) . . . . ?
C311 N304 C320 N303 166.1(6) . . . . ?
C310 N304 C320 N303 45.7(7) . . . . ?
Cu32 N304 C320 N303 -75.7(7) . . . . ?
C309 N303 C320 N304 -46.5(7) . . . . ?
C308 N303 C320 N304 -165.1(7) . . . . ?
Cu31 N303 C320 N304 75.0(6) . . . . ?
C309 N303 C320 C321 -172.3(7) . . . . ?
C308 N303 C320 C321 69.0(9) . . . . ?
Cu31 N303 C320 C321 -50.8(9) . . . . ?
N304 C320 C321 C326 -56.0(11) . . . . ?
N303 C320 C321 C326 62.7(11) . . . . ?
N304 C320 C321 C322 123.4(9) . . . . ?
N303 C320 C321 C322 -117.9(9) . . . . ?
C326 C321 C322 C323 -0.8(15) . . . . ?
C320 C321 C322 C323 179.9(9) . . . . ?
C321 C322 C323 C324 -3.3(16) . . . . ?
C322 C323 C324 C325 5.0(17) . . . . ?
C323 C324 C325 C326 -2.7(15) . . . . ?
Cu32 O303 C326 C321 46.6(10) . . . . ?
Cu31 O303 C326 C321 -53.5(9) . . . . ?
Cu32 O303 C326 C325 -134.4(7) . . . . ?
Cu31 O303 C326 C325 125.5(7) . . . . ?
C322 C321 C326 O303 -177.9(8) . . . . ?
C320 C321 C326 O303 1.4(13) . . . . ?
C322 C321 C326 C325 3.1(13) . . . . ?
C320 C321 C326 C325 -177.6(8) . . . . ?
C324 C325 C326 O303 179.6(9) . . . . ?
C324 C325 C326 C321 -1.3(13) . . . . ?
Cu41 O401 C400 C401 158.2(6) . . . . ?
Cu41 O401 C400 C405 -23.4(11) . . . . ?
O401 C400 C401 C402 178.4(8) . . . . ?
C405 C400 C401 C402 -0.1(13) . . . . ?
C400 C401 C402 C403 -0.1(15) . . . . ?
C401 C402 C403 C404 1.3(17) . . . . ?
C402 C403 C404 C405 -2.5(18) . . . . ?
C403 C404 C405 C400 2.3(16) . . . . ?
C403 C404 C405 C406 -175.8(10) . . . . ?
O401 C400 C405 C404 -179.4(8) . . . . ?
C401 C400 C405 C404 -1.0(12) . . . . ?
O401 C400 C405 C406 -1.3(14) . . . . ?
C401 C400 C405 C406 177.1(8) . . . . ?
C407 N401 C406 C405 -178.4(8) . . . . ?
Cu41 N401 C406 C405 11.5(13) . . . . ?
C404 C405 C406 N401 -174.0(9) . . . . ?
C400 C405 C406 N401 7.9(14) . . . . ?
C406 N401 C407 C408 164.7(8) . . . . ?
Cu41 N401 C407 C408 -24.3(9) . . . . ?
C420 N403 C408 C407 -172.1(7) . . . . ?
C409 N403 C408 C407 70.3(9) . . . . ?
Cu41 N403 C408 C407 -50.6(7) . . . . ?
N401 C407 C408 N403 51.2(9) . . . . ?
C408 N403 C409 C410 142.9(7) . . . . ?
C420 N403 C409 C410 21.5(8) . . . . ?
Cu41 N403 C409 C410 -103.4(7) . . . . ?
C411 N404 C410 C409 -151.7(7) . . . . ?
C420 N404 C410 C409 -31.1(8) . . . . ?
Cu42 N404 C410 C409 93.2(7) . . . . ?
N403 C409 C410 N404 5.8(9) . . . . ?
C410 N404 C411 C412 -73.5(9) . . . . ?
C420 N404 C411 C412 170.7(7) . . . . ?
Cu42 N404 C411 C412 49.4(8) . . . . ?
C413 N402 C412 C411 -161.4(8) . . . . ?
Cu42 N402 C412 C411 23.6(10) . . . . ?
N404 C411 C412 N402 -50.1(10) . . . . ?
C412 N402 C413 C414 175.4(9) . . . . ?
Cu42 N402 C413 C414 -10.0(13) . . . . ?
N402 C413 C414 C415 178.2(9) . . . . ?
N402 C413 C414 C419 -8.5(14) . . . . ?
C413 C414 C415 C416 173.0(9) . . . . ?
C419 C414 C415 C416 -0.5(14) . . . . ?
C414 C415 C416 C417 -1.2(15) . . . . ?
C415 C416 C417 C418 1.6(16) . . . . ?
C416 C417 C418 C419 -0.3(16) . . . . ?
Cu42 O402 C419 C414 13.7(12) . . . . ?
Cu42 O402 C419 C418 -168.1(6) . . . . ?
C415 C414 C419 O402 -180.0(8) . . . . ?
C413 C414 C419 O402 6.6(13) . . . . ?
C415 C414 C419 C418 1.7(12) . . . . ?
C413 C414 C419 C418 -171.6(8) . . . . ?
C417 C418 C419 O402 -179.8(9) . . . . ?
C417 C418 C419 C414 -1.4(13) . . . . ?
C410 N404 C420 C421 165.4(7) . . . . ?
C411 N404 C420 C421 -74.0(9) . . . . ?
Cu42 N404 C420 C421 40.3(8) . . . . ?
C410 N404 C420 N403 43.7(7) . . . . ?
C411 N404 C420 N403 164.3(6) . . . . ?
Cu42 N404 C420 N403 -81.5(6) . . . . ?
C408 N403 C420 C421 76.4(9) . . . . ?
C409 N403 C420 C421 -162.3(7) . . . . ?
Cu41 N403 C420 C421 -37.7(8) . . . . ?
C408 N403 C420 N404 -161.5(6) . . . . ?
C409 N403 C420 N404 -40.2(7) . . . . ?
Cu41 N403 C420 N404 84.3(6) . . . . ?
N404 C420 C421 C422 120.5(9) . . . . ?
N403 C420 C421 C422 -125.1(9) . . . . ?
N404 C420 C421 C426 -55.2(10) . . . . ?
N403 C420 C421 C426 59.2(10) . . . . ?
C426 C421 C422 C423 -0.3(13) . . . . ?
C420 C421 C422 C423 -176.1(8) . . . . ?
C421 C422 C423 C424 0.7(15) . . . . ?
C422 C423 C424 C425 -1.6(16) . . . . ?
C423 C424 C425 C426 2.0(15) . . . . ?
Cu41 O403 C426 C425 118.6(7) . . . . ?
Cu42 O403 C426 C425 -115.6(7) . . . . ?
Cu41 O403 C426 C421 -59.9(8) . . . . ?
Cu42 O403 C426 C421 65.8(8) . . . . ?
C424 C425 C426 O403 179.9(8) . . . . ?
C424 C425 C426 C421 -1.6(13) . . . . ?
C422 C421 C426 O403 179.3(7) . . . . ?
C420 C421 C426 O403 -4.8(12) . . . . ?
C422 C421 C426 C425 0.8(13) . . . . ?
C420 C421 C426 C425 176.6(8) . . . . ?
