 
data_SPA272
 
_audit_creation_method            'SHELXL-2018/3'
_shelx_SHELXL_version_number      '2018/3'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C20 H24 Cu2 N2 O7' 
_chemical_formula_sum
 'C20 H24 Cu2 N2 O7' 
_chemical_formula_weight          531.49

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0021   0.0012
 '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'   0.0044   0.0025
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O'  'O'   0.0080   0.0047
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3383   1.0252
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            19
_space_group_name_H-M_alt         'P 21 21 21'
_space_group_name_Hall            'P 2ac 2ab'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 
_cell_length_a                    7.3980(15)
_cell_length_b                    10.018(2)
_cell_length_c                    28.689(6)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2126.2(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     299(2)
_cell_measurement_reflns_used     62238
_cell_measurement_theta_min       0.361
_cell_measurement_theta_max       33.548
 
_exptl_crystal_description        'plate'
_exptl_crystal_colour             'green'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.660          
_exptl_crystal_F_000              1088
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.110
_exptl_crystal_size_mid           0.084
_exptl_crystal_size_min           0.015
_exptl_absorpt_coefficient_mu     1.473
_shelx_estimated_absorpt_T_min    0.855
_shelx_estimated_absorpt_T_max    0.978
_exptl_absorpt_correction_type    'empirical'
_exptl_absorpt_correction_T_min   0.840
_exptl_absorpt_correction_T_max   1.000
_exptl_absorpt_process_details    'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       299(2)
_diffrn_radiation_wavelength      0.630
_diffrn_radiation_type            synchrotron
_diffrn_source                    'PLSII 2D bending magnet'
_diffrn_measurement_device_type   'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method        'omega scan'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             20415
_diffrn_reflns_av_unetI/netI      0.0322
_diffrn_reflns_av_R_equivalents   0.0470
_diffrn_reflns_limit_h_min        -10
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        13
_diffrn_reflns_limit_l_min        -39
_diffrn_reflns_limit_l_max        39
_diffrn_reflns_theta_min          1.909
_diffrn_reflns_theta_max          25.500
_diffrn_reflns_theta_full         22.210
_diffrn_measured_fraction_theta_max   0.983
_diffrn_measured_fraction_theta_full  0.992
_diffrn_reflns_Laue_measured_fraction_max    0.983
_diffrn_reflns_Laue_measured_fraction_full   0.992
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.993
_reflns_number_total              5595
_reflns_number_gt                 5178
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.754
_reflns_Friedel_fraction_max      0.988
_reflns_Friedel_fraction_full     0.996
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'PAL BL2D-SMDC Program(Shin et.al, 2016)'
_computing_cell_refinement        'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_data_reduction         'HKL3000sm(Otwinowski & Minor, 1997)'
_computing_structure_solution     'SHELXT-2018(Sheldrick, 2018)'
_computing_structure_refinement   'SHELXL-2018(Sheldrick, 2018)'
_computing_molecular_graphics     'DIAMOND 4(Putx&Brandenburg, 2014)'
_computing_publication_material   'publCIF(Westrip, 2010)'
_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)+(0.0468P)²+0.1757P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    mixed
_refine_ls_hydrogen_treatment     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Flack x determined using 2111 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.000(5)
_chemical_absolute_configuration  rm
_refine_ls_number_reflns          5595
_refine_ls_number_parameters      288
_refine_ls_number_restraints      3
_refine_ls_R_factor_all           0.0314
_refine_ls_R_factor_gt            0.0289
_refine_ls_wR_factor_ref          0.0830
_refine_ls_wR_factor_gt           0.0813
_refine_ls_goodness_of_fit_ref    1.078
_refine_ls_restrained_S_all       1.078
_refine_ls_shift/su_max           0.004
_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 0.55395(6) 0.64721(4) 0.55686(2) 0.03479(10) Uani 1 1 d . . . . .
Cu2 Cu 0.54506(6) 0.60301(4) 0.65838(2) 0.03661(11) Uani 1 1 d . . . . .
O1 O 0.4645(3) 0.5116(2) 0.60124(6) 0.0384(5) Uani 1 1 d . . . . .
O2 O 0.7045(4) 0.7418(3) 0.51176(7) 0.0438(6) Uani 1 1 d . . . . .
O3 O 0.7988(4) 0.7313(3) 0.43840(7) 0.0450(6) Uani 1 1 d . . . . .
O4 O 0.6526(4) 0.7271(2) 0.61282(6) 0.0385(5) Uani 1 1 d . . . . .
O5 O 0.5122(4) 0.4533(3) 0.69990(7) 0.0539(7) Uani 1 1 d . . . . .
O6 O 0.6371(5) 0.3545(3) 0.76008(9) 0.0671(8) Uani 1 1 d . . . . .
N1 N 0.4713(4) 0.5479(3) 0.50067(7) 0.0348(5) Uani 1 1 d . . . . .
H1 H 0.374833 0.600634 0.486194 0.042 Uiso 1 1 calc R U . . .
N2 N 0.6736(4) 0.6835(3) 0.71219(8) 0.0375(6) Uani 1 1 d . . . . .
H2 H 0.582909 0.729561 0.731202 0.045 Uiso 1 1 calc R U . . .
C1 C 0.2966(5) 0.4632(3) 0.59325(10) 0.0404(7) Uani 1 1 d . . . . .
C2 C 0.1661(6) 0.4534(4) 0.62806(12) 0.0535(10) Uani 1 1 d . . . . .
H2A H 0.196608 0.473829 0.658686 0.064 Uiso 1 1 calc R U . . .
C3 C -0.0074(6) 0.4138(5) 0.61771(14) 0.0619(11) Uani 1 1 d . . . . .
H3 H -0.092729 0.408369 0.641442 0.074 Uiso 1 1 calc R U . . .
C4 C -0.0571(6) 0.3817(5) 0.57241(14) 0.0639(11) Uani 1 1 d . . . . .
H4 H -0.175559 0.358048 0.565401 0.077 Uiso 1 1 calc R U . . .
C5 C 0.0730(6) 0.3856(4) 0.53804(12) 0.0543(10) Uani 1 1 d . . . . .
H5 H 0.041130 0.364091 0.507598 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2521(5) 0.4212(3) 0.54783(10) 0.0425(8) Uani 1 1 d . . . . .
C7 C 0.3957(6) 0.4152(3) 0.51136(10) 0.0446(8) Uani 1 1 d . . . . .
H7A H 0.492142 0.357084 0.521958 0.054 Uiso 1 1 calc R U . . .
H7AB H 0.345407 0.377018 0.483130 0.054 Uiso 1 1 calc R U . . .
C8 C 0.6265(5) 0.5475(3) 0.46801(9) 0.0371(7) Uani 1 1 d . . . . .
H8 H 0.713664 0.482124 0.479889 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7154(5) 0.6850(3) 0.47209(9) 0.0365(6) Uani 1 1 d . . . . .
C10 C 0.5819(6) 0.5072(5) 0.41832(11) 0.0570(11) Uani 1 1 d . . . . .
H10A H 0.691035 0.503483 0.400279 0.086 Uiso 1 1 calc R U . . .
H10B H 0.501100 0.571598 0.404896 0.086 Uiso 1 1 calc R U . . .
H10C H 0.525174 0.420976 0.418350 0.086 Uiso 1 1 calc R U . . .
C11 C 0.6618(5) 0.8586(4) 0.62490(10) 0.0402(7) Uani 1 1 d . . . . .
C12 C 0.6021(6) 0.9600(4) 0.59563(12) 0.0485(8) Uani 1 1 d . . . . .
H12 H 0.557027 0.939257 0.566246 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6094(7) 1.0912(4) 0.61006(14) 0.0585(10) Uani 1 1 d . . . . .
H13 H 0.569526 1.158093 0.590093 0.070 Uiso 1 1 calc R U . . .
C14 C 0.6748(7) 1.1252(5) 0.65354(16) 0.0680(13) Uani 1 1 d . . . . .
H14 H 0.675995 1.213694 0.663295 0.082 Uiso 1 1 calc R U . . .
C15 C 0.7383(7) 1.0249(5) 0.68225(13) 0.0613(12) Uani 1 1 d . . . . .
H15 H 0.784937 1.047032 0.711353 0.074 Uiso 1 1 calc R U . . .
C16 C 0.7343(6) 0.8923(4) 0.66868(11) 0.0464(8) Uani 1 1 d . . . . .
C17 C 0.8138(6) 0.7845(5) 0.69896(12) 0.0540(10) Uani 1 1 d . . . . .
H17A H 0.911208 0.740567 0.682348 0.065 Uiso 1 1 calc R U . . .
H17B H 0.863845 0.824295 0.726953 0.065 Uiso 1 1 calc R U . . .
C18 C 0.7448(5) 0.5719(4) 0.74034(10) 0.0443(8) Uani 1 1 d . . . . .
H18 H 0.863026 0.548276 0.727347 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6222(5) 0.4508(4) 0.73399(10) 0.0456(8) Uani 1 1 d . . . . .
C20 C 0.7752(7) 0.6102(6) 0.79158(11) 0.0646(12) Uani 1 1 d . . . . .
H20A H 0.817659 0.533725 0.808520 0.097 Uiso 1 1 calc R U . . .
H20B H 0.663448 0.640544 0.804879 0.097 Uiso 1 1 calc R U . . .
H20C H 0.863509 0.680208 0.793363 0.097 Uiso 1 1 calc R U . . .
O7 O 0.2853(4) 0.7270(3) 0.66126(8) 0.0487(6) Uani 1 1 d D . . . .
H1O7 H 0.284(7) 0.800(3) 0.6823(12) 0.073 Uiso 1 1 d D U . . .
H2O7 H 0.265(7) 0.766(4) 0.6317(8) 0.073 Uiso 1 1 d D U . . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu1 O4 1.937(2) . ?
Cu1 O2 1.953(2) . ?
Cu1 O1 1.976(2) . ?
Cu1 N1 1.990(2) . ?
Cu1 O3 2.250(3) 4_466 ?
Cu1 Cu2 2.9466(7) . ?
Cu2 O5 1.931(2) . ?
Cu2 O1 1.970(2) . ?
Cu2 O4 1.971(2) . ?
Cu2 N2 1.984(3) . ?
Cu2 O7 2.290(3) . ?
O1 C1 1.353(4) . ?
O2 C9 1.275(3) . ?
O3 C9 1.237(4) . ?
O4 C11 1.364(4) . ?
O5 C19 1.273(4) . ?
O6 C19 1.227(4) . ?
N1 C7 1.474(4) . ?
N1 C8 1.482(4) . ?
N1 H1 0.9800 . ?
N2 C18 1.476(4) . ?
N2 C17 1.498(5) . ?
N2 H2 0.9800 . ?
C1 C2 1.392(5) . ?
C1 C6 1.408(4) . ?
C2 C3 1.376(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.388(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.493(5) . ?
C7 H7A 0.9700 . ?
C7 H7AB 0.9700 . ?
C8 C10 1.518(4) . ?
C8 C9 1.531(5) . ?
C8 H8 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.389(5) . ?
C11 C16 1.407(4) . ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.381(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.381(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.385(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.505(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.525(5) . ?
C18 C20 1.536(4) . ?
C18 H18 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
O7 H1O7 0.944(13) . ?
O7 H2O7 0.947(13) . ?
 
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
O4 Cu1 O2 97.69(10) . . ?
O4 Cu1 O1 82.89(9) . . ?
O2 Cu1 O1 162.09(12) . . ?
O4 Cu1 N1 173.54(11) . . ?
O2 Cu1 N1 83.17(10) . . ?
O1 Cu1 N1 94.32(10) . . ?
O4 Cu1 O3 92.44(10) . 4_466 ?
O2 Cu1 O3 104.83(11) . 4_466 ?
O1 Cu1 O3 93.00(10) . 4_466 ?
N1 Cu1 O3 93.53(10) . 4_466 ?
O4 Cu1 Cu2 41.51(7) . . ?
O2 Cu1 Cu2 137.79(7) . . ?
O1 Cu1 Cu2 41.62(6) . . ?
N1 Cu1 Cu2 135.94(7) . . ?
O3 Cu1 Cu2 90.16(5) 4_466 . ?
O5 Cu2 O1 96.55(10) . . ?
O5 Cu2 O4 161.75(12) . . ?
O1 Cu2 O4 82.16(9) . . ?
O5 Cu2 N2 84.03(11) . . ?
O1 Cu2 N2 168.87(12) . . ?
O4 Cu2 N2 93.80(10) . . ?
O5 Cu2 O7 107.07(12) . . ?
O1 Cu2 O7 91.64(10) . . ?
O4 Cu2 O7 91.18(10) . . ?
N2 Cu2 O7 98.83(11) . . ?
O5 Cu2 Cu1 136.83(8) . . ?
O1 Cu2 Cu1 41.78(6) . . ?
O4 Cu2 Cu1 40.62(6) . . ?
N2 Cu2 Cu1 134.21(8) . . ?
O7 Cu2 Cu1 88.44(6) . . ?
C1 O1 Cu2 125.80(19) . . ?
C1 O1 Cu1 116.38(18) . . ?
Cu2 O1 Cu1 96.60(10) . . ?
C9 O2 Cu1 114.3(2) . . ?
C9 O3 Cu1 125.0(2) . 4_566 ?
C11 O4 Cu1 128.9(2) . . ?
C11 O4 Cu2 117.44(18) . . ?
Cu1 O4 Cu2 97.87(11) . . ?
C19 O5 Cu2 114.1(2) . . ?
C7 N1 C8 115.0(3) . . ?
C7 N1 Cu1 113.50(17) . . ?
C8 N1 Cu1 106.0(2) . . ?
C7 N1 H1 107.3 . . ?
C8 N1 H1 107.3 . . ?
Cu1 N1 H1 107.3 . . ?
C18 N2 C17 113.8(3) . . ?
C18 N2 Cu2 106.8(2) . . ?
C17 N2 Cu2 114.15(19) . . ?
C18 N2 H2 107.2 . . ?
C17 N2 H2 107.2 . . ?
Cu2 N2 H2 107.2 . . ?
O1 C1 C2 122.7(3) . . ?
O1 C1 C6 118.6(3) . . ?
C2 C1 C6 118.7(3) . . ?
C3 C2 C1 120.8(3) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.6(4) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 121.5(3) . . ?
C1 C6 C7 119.6(3) . . ?
N1 C7 C6 112.3(3) . . ?
N1 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N1 C7 H7AB 109.1 . . ?
C6 C7 H7AB 109.1 . . ?
H7A C7 H7AB 107.9 . . ?
N1 C8 C10 115.2(3) . . ?
N1 C8 C9 106.4(2) . . ?
C10 C8 C9 113.9(3) . . ?
N1 C8 H8 107.0 . . ?
C10 C8 H8 107.0 . . ?
C9 C8 H8 107.0 . . ?
O3 C9 O2 124.2(3) . . ?
O3 C9 C8 119.4(3) . . ?
O2 C9 C8 116.3(3) . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O4 C11 C12 122.4(3) . . ?
O4 C11 C16 118.5(3) . . ?
C12 C11 C16 119.0(3) . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.3(4) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C14 C15 C16 121.5(4) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 119.3(4) . . ?
C15 C16 C17 121.2(3) . . ?
C11 C16 C17 119.5(3) . . ?
N2 C17 C16 111.1(3) . . ?
N2 C17 H17A 109.4 . . ?
C16 C17 H17A 109.4 . . ?
N2 C17 H17B 109.4 . . ?
C16 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
N2 C18 C19 109.0(3) . . ?
N2 C18 C20 112.8(4) . . ?
C19 C18 C20 113.6(3) . . ?
N2 C18 H18 107.1 . . ?
C19 C18 H18 107.1 . . ?
C20 C18 H18 107.1 . . ?
O6 C19 O5 122.8(4) . . ?
O6 C19 C18 120.0(3) . . ?
O5 C19 C18 117.2(3) . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cu2 O7 H1O7 117(3) . . ?
Cu2 O7 H2O7 109(3) . . ?
H1O7 O7 H2O7 105(3) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
Cu2 O1 C1 C2 -10.8(5) . . . . ?
Cu1 O1 C1 C2 -131.8(3) . . . . ?
Cu2 O1 C1 C6 169.2(2) . . . . ?
Cu1 O1 C1 C6 48.1(4) . . . . ?
O1 C1 C2 C3 174.7(4) . . . . ?
C6 C1 C2 C3 -5.2(6) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 2.3(8) . . . . ?
C3 C4 C5 C6 -0.2(8) . . . . ?
C4 C5 C6 C1 -4.6(6) . . . . ?
C4 C5 C6 C7 175.2(4) . . . . ?
O1 C1 C6 C5 -172.8(3) . . . . ?
C2 C1 C6 C5 7.2(6) . . . . ?
O1 C1 C6 C7 7.4(5) . . . . ?
C2 C1 C6 C7 -172.6(3) . . . . ?
C8 N1 C7 C6 174.4(3) . . . . ?
Cu1 N1 C7 C6 52.2(4) . . . . ?
C5 C6 C7 N1 116.2(4) . . . . ?
C1 C6 C7 N1 -64.0(4) . . . . ?
C7 N1 C8 C10 68.0(4) . . . . ?
Cu1 N1 C8 C10 -165.7(3) . . . . ?
C7 N1 C8 C9 -164.8(3) . . . . ?
Cu1 N1 C8 C9 -38.6(3) . . . . ?
Cu1 O3 C9 O2 33.5(5) 4_566 . . . ?
Cu1 O3 C9 C8 -143.0(2) 4_566 . . . ?
Cu1 O2 C9 O3 177.4(3) . . . . ?
Cu1 O2 C9 C8 -6.0(4) . . . . ?
N1 C8 C9 O3 -152.5(3) . . . . ?
C10 C8 C9 O3 -24.5(5) . . . . ?
N1 C8 C9 O2 30.8(4) . . . . ?
C10 C8 C9 O2 158.7(3) . . . . ?
Cu1 O4 C11 C12 -2.3(5) . . . . ?
Cu2 O4 C11 C12 -130.4(3) . . . . ?
Cu1 O4 C11 C16 177.6(2) . . . . ?
Cu2 O4 C11 C16 49.5(4) . . . . ?
O4 C11 C12 C13 178.1(4) . . . . ?
C16 C11 C12 C13 -1.8(6) . . . . ?
C11 C12 C13 C14 -0.3(7) . . . . ?
C12 C13 C14 C15 1.8(7) . . . . ?
C13 C14 C15 C16 -1.3(7) . . . . ?
C14 C15 C16 C11 -0.8(7) . . . . ?
C14 C15 C16 C17 176.4(4) . . . . ?
O4 C11 C16 C15 -177.6(4) . . . . ?
C12 C11 C16 C15 2.3(6) . . . . ?
O4 C11 C16 C17 5.2(5) . . . . ?
C12 C11 C16 C17 -174.9(4) . . . . ?
C18 N2 C17 C16 177.6(3) . . . . ?
Cu2 N2 C17 C16 54.7(4) . . . . ?
C15 C16 C17 N2 120.5(4) . . . . ?
C11 C16 C17 N2 -62.3(5) . . . . ?
C17 N2 C18 C19 -155.5(3) . . . . ?
Cu2 N2 C18 C19 -28.6(3) . . . . ?
C17 N2 C18 C20 77.4(4) . . . . ?
Cu2 N2 C18 C20 -155.7(3) . . . . ?
Cu2 O5 C19 O6 -169.9(3) . . . . ?
Cu2 O5 C19 C18 7.3(4) . . . . ?
N2 C18 C19 O6 -167.4(4) . . . . ?
C20 C18 C19 O6 -40.9(5) . . . . ?
N2 C18 C19 O5 15.3(4) . . . . ?
C20 C18 C19 O5 141.9(4) . . . . ?
 
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 
 _geom_hbond_publ_flag
N1 H1 O2  0.98 2.02 2.908(4) 149.6 4_466 yes
N2 H2 O6  0.98 2.07 2.975(4) 153.0 3_656 yes
O7 H1O7 O6  0.944(13) 1.84(3) 2.655(4) 143(4) 3_656 yes
O7 H2O7 O3  0.947(13) 2.03(2) 2.891(3) 151(4) 4_466 yes
 
_refine_diff_density_max    0.385
_refine_diff_density_min   -0.568
_refine_diff_density_rms    0.063























