 
data_shelx
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_mineral            'isselite'
_chemical_compound_source         'Lagoscuro mine, Italy'
_chemical_formula_analytical
;      
Co0.11 Cu4.80 H20 Mg0.06 Ni0.94 O19.19
S1.06 Zn0.10
; 
_chemical_formula_sum
 'Cu6 O19 S1' 
_chemical_formula_weight         717.36


loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'S'  'S'   0.1246   0.1234
 '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'
 'Ni'  'Ni'   0.3393   1.1124
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            31
_space_group_name_H-M_alt         'P m n 21'
_space_group_name_Hall            'P 2ac -2'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y, z'
 'x+1/2, -y, z+1/2'
 
_cell_length_a                    6.8070(14)
_cell_length_b                    5.8970(12)
_cell_length_c                    20.653(4)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      829.0(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     298(2)
_cell_measurement_reflns_used     528
_cell_measurement_theta_min       1.638
_cell_measurement_theta_max       29.733
 
_exptl_crystal_description        'acicular'
_exptl_crystal_colour             'blue'
_exptl_crystal_density_meas       3.00(2)
_exptl_crystal_density_method     'flotation in methylene iodide-toluene'
_exptl_crystal_density_diffrn     2.874          
_exptl_crystal_F_000              684
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.080
_exptl_crystal_size_mid           0.010
_exptl_crystal_size_min           0.005
_exptl_absorpt_coefficient_mu     4.666
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.946
_exptl_absorpt_correction_T_max   0.977
_exptl_absorpt_process_details    '(SADABS, Sheldrick 1996)'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       298(2)
_diffrn_radiation_wavelength      0.5904
_diffrn_radiation_type            'synchrotron'
_diffrn_measurement_device_type   ''
_diffrn_reflns_number             17748
_diffrn_reflns_av_unetI/netI      0.0488
_diffrn_reflns_av_R_equivalents   0.0651
_diffrn_reflns_limit_h_min        -9
_diffrn_reflns_limit_h_max        10
_diffrn_reflns_limit_k_min        -9
_diffrn_reflns_limit_k_max        9
_diffrn_reflns_limit_l_min        -34
_diffrn_reflns_limit_l_max        34
_diffrn_reflns_theta_min          1.638
_diffrn_reflns_theta_max          29.728
_diffrn_reflns_theta_full         20.747
_diffrn_measured_fraction_theta_max   0.941
_diffrn_measured_fraction_theta_full  0.977
_diffrn_reflns_Laue_measured_fraction_max    0.941
_diffrn_reflns_Laue_measured_fraction_full   0.977
_diffrn_reflns_point_group_measured_fraction_max   0.943
_diffrn_reflns_point_group_measured_fraction_full  0.980
_reflns_number_total              4088
_reflns_number_gt                 2964
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.964
_reflns_Friedel_fraction_max      0.946
_reflns_Friedel_fraction_full     0.984
 
_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        'XDS (Kabsch, 2010)'
_computing_cell_refinement        'XDS (Kabsch, 2010)'
_computing_data_reduction         'XDS (Kabsch, 2010)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_refine_special_details
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1196P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack    0.58(6)
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          4088
_refine_ls_number_parameters      140
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0921
_refine_ls_R_factor_gt            0.0669
_refine_ls_wR_factor_ref          0.1790
_refine_ls_wR_factor_gt           0.1594
_refine_ls_goodness_of_fit_ref    1.013
_refine_ls_restrained_S_all       1.013
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu1 Cu 0.000000 0.0315(3) 0.01412(8) 0.0249(4) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 0.5235(3) 0.00062(8) 0.0239(3) Uani 1 2 d S T P . .
Cu3 Cu 0.500000 0.8539(3) 0.22094(7) 0.0228(3) Uani 1 2 d S T P . .
Cu4 Cu 0.24886(18) 0.68698(18) 0.11180(8) 0.0229(2) Uani 1 1 d . . . . .
Cu5 Cu 0.500000 0.3447(3) 0.20795(8) 0.0227(3) Uani 1 2 d S T P . .
S S 0.500000 0.9276(7) 0.88577(19) 0.0345(7) Uani 1 2 d S T P . .
OH1 O 0.500000 0.8412(17) 0.1134(7) 0.028(2) Uani 1 2 d S T P . .
OH2 O 0.000000 0.5310(16) 0.1093(7) 0.0264(19) Uani 1 2 d S T P . .
OH3 O 0.3117(10) 0.5960(11) 0.2008(3) 0.0237(12) Uani 1 1 d . . . . .
OH4 O 0.3064(11) 0.1076(12) 0.2213(4) 0.0268(14) Uani 1 1 d . . . . .
OH5 O 0.1865(11) 0.7802(11) 0.0236(3) 0.0242(13) Uani 1 1 d . . . . .
OH6 O 0.1940(12) 0.2701(12) 0.0003(4) 0.0288(14) Uani 1 1 d . . . . .
OW7 O 0.500000 0.804(3) 0.3252(9) 0.054(4) Uani 1 2 d S T P . .
OW8 O 0.000000 0.612(3) 0.8958(9) 0.054(4) Uani 1 2 d S T P . .
O9 O 0.500000 0.814(3) 0.9481(7) 0.041(3) Uani 1 2 d S T P . .
O10 O 0.500000 0.172(2) 0.8931(8) 0.059(4) Uani 1 2 d S T P . .
O11 O 0.328(3) 0.858(3) 0.8504(8) 0.096(6) Uani 1 1 d . . . . .
OW12 O 0.000000 0.067(2) 0.1407(6) 0.034(2) Uani 1 2 d S T P . .
OW13 O 0.500000 0.306(2) 0.0840(6) 0.036(2) Uani 1 2 d S T P . .
OW14 O 0.000000 0.563(2) 0.2837(6) 0.037(2) Uani 1 2 d S T P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Cu1 OH6 1.950(8) 3 ?
Cu1 OH6 1.950(8) . ?
Cu1 OH5 1.961(7) 3_545 ?
Cu1 OH5 1.961(7) 1_545 ?
Cu1 OW12 2.623(13) . ?
Cu1 Cu2 2.914(2) . ?
Cu1 Cu2 3.009(2) 1_545 ?
Cu1 Cu4 3.327(2) 3_545 ?
Cu1 Cu4 3.327(2) 1_545 ?
Cu1 OW8 3.478(16) 1_544 ?
Cu1 OH2 3.541(11) . ?
Cu1 OH2 3.546(11) 1_545 ?
Cu2 OH6 1.994(8) . ?
Cu2 OH6 1.994(8) 3 ?
Cu2 OH5 2.032(7) . ?
Cu2 OH5 2.032(7) 3 ?
Cu2 OW8 2.23(2) 1_554 ?
Cu2 OH2 2.244(14) . ?
Cu2 Cu4 3.012(2) 3 ?
Cu2 Cu4 3.012(2) . ?
Cu2 OW12 3.952(13) . ?
Cu2 O9 3.961(8) 1_554 ?
Cu3 OH4 1.994(7) 3_665 ?
Cu3 OH4 1.994(7) 1_565 ?
Cu3 OH3 2.032(7) . ?
Cu3 OH3 2.032(7) 3_655 ?
Cu3 OW7 2.173(18) . ?
Cu3 OH1 2.222(14) . ?
Cu3 Cu5 2.906(2) 1_565 ?
Cu3 Cu4 2.9954(19) . ?
Cu3 Cu4 2.9954(19) 3_655 ?
Cu3 Cu5 3.015(2) . ?
Cu3 O11 3.874(14) 4_574 ?
Cu3 O11 3.874(14) 2_574 ?
Cu4 OH2 1.928(5) . ?
Cu4 OH1 1.937(5) . ?
Cu4 OH5 1.950(7) . ?
Cu4 OH3 1.963(7) . ?
Cu4 OW12 2.871(11) 1_565 ?
Cu4 OW13 2.883(10) . ?
Cu4 Cu5 3.3076(19) . ?
Cu4 OH4 3.380(8) 1_565 ?
Cu4 Cu4 3.388(2) 3 ?
Cu5 OH4 1.941(7) . ?
Cu5 OH4 1.941(7) 3_655 ?
Cu5 OH3 1.965(7) . ?
Cu5 OH3 1.965(7) 3_655 ?
Cu5 OW13 2.571(13) . ?
Cu5 OH1 3.519(11) . ?
Cu5 OH1 3.554(12) 1_545 ?
Cu5 OW7 3.633(17) . ?
S O11 1.441(13) 3_655 ?
S O11 1.441(13) . ?
S O10 1.448(13) 1_565 ?
S O9 1.452(15) . ?
S OW14 3.578(14) 2_565 ?
S OH5 3.662(8) 3_656 ?
S OH5 3.662(8) 1_556 ?
S OW14 3.671(14) 2_575 ?
S OH6 3.744(9) 3_666 ?
S OH6 3.744(8) 1_566 ?
S OW8 3.886(8) 1_655 ?
S OW8 3.886(8) . ?
OH1 OH3 2.645(13) 3_655 ?
OH1 OH3 2.645(13) . ?
OH1 OW13 2.805(15) 1_565 ?
OH1 OH5 2.850(12) 3_655 ?
OH1 OH5 2.850(12) . ?
OH1 OH4 3.029(14) 3_665 ?
OH1 OH4 3.029(14) 1_565 ?
OH1 OW13 3.217(15) . ?
OH1 O9 3.42(2) 1_554 ?
OH2 OH5 2.627(13) . ?
OH2 OH5 2.627(13) 3 ?
OH2 OW12 2.813(15) . ?
OH2 OH3 2.868(11) 3 ?
OH2 OH3 2.868(11) . ?
OH2 OH6 3.029(13) 3 ?
OH2 OH6 3.029(13) . ?
OH2 OW12 3.226(16) 1_565 ?
OH3 OH3 2.563(14) 3_655 ?
OH3 OW14 2.733(11) . ?
OH3 OH4 2.911(9) . ?
OH3 OH4 3.047(9) 1_565 ?
OH3 OW7 3.121(17) . ?
OH3 OW13 3.226(14) . ?
OH4 OH4 2.636(15) 3_655 ?
OH4 OW12 2.679(12) . ?
OH4 O11 2.825(16) 2_564 ?
OH4 OW7 3.089(17) 1_545 ?
OH4 OW13 3.339(15) . ?
OH4 OW14 3.635(13) . ?
OH5 OH5 2.539(15) 3 ?
OH5 O9 2.650(11) 1_554 ?
OH5 OH6 2.929(9) 1_565 ?
OH5 OH6 3.047(9) . ?
OH5 OW8 3.092(18) 1_554 ?
OH5 OW12 3.213(14) 1_565 ?
OH6 OH6 2.641(17) 3 ?
OH6 OW13 2.714(12) . ?
OH6 O10 3.094(14) 1_554 ?
OH6 OW8 3.234(19) 1_554 ?
OH6 OW12 3.404(15) . ?
OH6 O9 3.570(15) 1_544 ?
OW7 OW8 2.85(2) 2_564 ?
OW7 O11 3.04(2) 4_574 ?
OW7 O11 3.04(2) 2_574 ?
OW7 O10 3.684(9) 2_664 ?
OW7 O10 3.684(9) 2_564 ?
OW7 OW8 3.74(2) 2_574 ?
OW8 O11 2.82(2) . ?
OW8 O11 2.82(2) 3 ?
OW8 O9 3.764(10) 1_455 ?
OW8 O9 3.764(10) . ?
O9 O11 2.349(17) 3_655 ?
O9 O11 2.349(17) . ?
O9 O10 2.40(2) 1_565 ?
O10 O11 2.361(19) 1_545 ?
O10 O11 2.361(19) 3_645 ?
O10 OW14 2.75(2) 2_565 ?
O10 OW13 4.02(2) 1_556 ?
O11 O11 2.35(4) 3_655 ?
O11 OW14 3.07(2) 2_565 ?
O11 OW14 3.87(2) 2_575 ?
 
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
OH6 Cu1 OH6 85.2(5) 3 . ?
OH6 Cu1 OH5 97.0(3) 3 3_545 ?
OH6 Cu1 OH5 176.3(3) . 3_545 ?
OH6 Cu1 OH5 176.3(3) 3 1_545 ?
OH6 Cu1 OH5 97.0(3) . 1_545 ?
OH5 Cu1 OH5 80.7(4) 3_545 1_545 ?
OH6 Cu1 OW12 95.1(3) 3 . ?
OH6 Cu1 OW12 95.1(3) . . ?
OH5 Cu1 OW12 87.8(3) 3_545 . ?
OH5 Cu1 OW12 87.8(3) 1_545 . ?
OH6 Cu1 Cu2 42.9(2) 3 . ?
OH6 Cu1 Cu2 42.9(2) . . ?
OH5 Cu1 Cu2 139.6(2) 3_545 . ?
OH5 Cu1 Cu2 139.6(2) 1_545 . ?
OW12 Cu1 Cu2 90.9(3) . . ?
OH6 Cu1 Cu2 134.8(2) 3 1_545 ?
OH6 Cu1 Cu2 134.8(2) . 1_545 ?
OH5 Cu1 Cu2 42.0(2) 3_545 1_545 ?
OH5 Cu1 Cu2 42.0(2) 1_545 1_545 ?
OW12 Cu1 Cu2 99.9(3) . 1_545 ?
Cu2 Cu1 Cu2 169.20(9) . 1_545 ?
OH6 Cu1 Cu4 100.6(2) 3 3_545 ?
OH6 Cu1 Cu4 150.9(3) . 3_545 ?
OH5 Cu1 Cu4 31.6(2) 3_545 3_545 ?
OH5 Cu1 Cu4 78.9(2) 1_545 3_545 ?
OW12 Cu1 Cu4 56.2(2) . 3_545 ?
Cu2 Cu1 Cu4 131.75(6) . 3_545 ?
Cu2 Cu1 Cu4 56.50(4) 1_545 3_545 ?
OH6 Cu1 Cu4 150.9(3) 3 1_545 ?
OH6 Cu1 Cu4 100.6(2) . 1_545 ?
OH5 Cu1 Cu4 78.9(2) 3_545 1_545 ?
OH5 Cu1 Cu4 31.6(2) 1_545 1_545 ?
OW12 Cu1 Cu4 56.2(2) . 1_545 ?
Cu2 Cu1 Cu4 131.75(6) . 1_545 ?
Cu2 Cu1 Cu4 56.50(4) 1_545 1_545 ?
Cu4 Cu1 Cu4 61.22(5) 3_545 1_545 ?
OH6 Cu1 OW8 114.3(3) 3 1_544 ?
OH6 Cu1 OW8 114.3(3) . 1_544 ?
OH5 Cu1 OW8 62.1(3) 3_545 1_544 ?
OH5 Cu1 OW8 62.1(3) 1_545 1_544 ?
OW12 Cu1 OW8 139.2(4) . 1_544 ?
Cu2 Cu1 OW8 129.9(3) . 1_544 ?
Cu2 Cu1 OW8 39.3(3) 1_545 1_544 ?
Cu4 Cu1 OW8 89.5(3) 3_545 1_544 ?
Cu4 Cu1 OW8 89.5(3) 1_545 1_544 ?
OH6 Cu1 OH2 58.7(3) 3 . ?
OH6 Cu1 OH2 58.7(3) . . ?
OH5 Cu1 OH2 125.0(3) 3_545 . ?
OH5 Cu1 OH2 125.0(3) 1_545 . ?
OW12 Cu1 OH2 51.7(3) . . ?
Cu2 Cu1 OH2 39.2(2) . . ?
Cu2 Cu1 OH2 151.6(2) 1_545 . ?
Cu4 Cu1 OH2 99.87(18) 3_545 . ?
Cu4 Cu1 OH2 99.87(18) 1_545 . ?
OW8 Cu1 OH2 169.1(4) 1_544 . ?
OH6 Cu1 OH2 132.9(3) 3 1_545 ?
OH6 Cu1 OH2 132.9(3) . 1_545 ?
OH5 Cu1 OH2 46.8(2) 3_545 1_545 ?
OH5 Cu1 OH2 46.8(2) 1_545 1_545 ?
OW12 Cu1 OH2 60.9(3) . 1_545 ?
Cu2 Cu1 OH2 151.8(2) . 1_545 ?
Cu2 Cu1 OH2 39.0(2) 1_545 1_545 ?
Cu4 Cu1 OH2 32.39(7) 3_545 1_545 ?
Cu4 Cu1 OH2 32.39(7) 1_545 1_545 ?
OW8 Cu1 OH2 78.3(4) 1_544 1_545 ?
OH2 Cu1 OH2 112.6(4) . 1_545 ?
OH6 Cu2 OH6 82.9(5) . 3 ?
OH6 Cu2 OH5 98.4(3) . . ?
OH6 Cu2 OH5 166.6(4) 3 . ?
OH6 Cu2 OH5 166.6(4) . 3 ?
OH6 Cu2 OH5 98.4(3) 3 3 ?
OH5 Cu2 OH5 77.3(4) . 3 ?
OH6 Cu2 OW8 99.9(4) . 1_554 ?
OH6 Cu2 OW8 99.9(4) 3 1_554 ?
OH5 Cu2 OW8 93.0(4) . 1_554 ?
OH5 Cu2 OW8 93.0(4) 3 1_554 ?
OH6 Cu2 OH2 91.0(3) . . ?
OH6 Cu2 OH2 91.0(3) 3 . ?
OH5 Cu2 OH2 75.6(3) . . ?
OH5 Cu2 OH2 75.6(3) 3 . ?
OW8 Cu2 OH2 165.3(5) 1_554 . ?
OH6 Cu2 Cu1 41.8(2) . . ?
OH6 Cu2 Cu1 41.8(2) 3 . ?
OH5 Cu2 Cu1 136.0(2) . . ?
OH5 Cu2 Cu1 136.0(2) 3 . ?
OW8 Cu2 Cu1 109.0(4) 1_554 . ?
OH2 Cu2 Cu1 85.6(2) . . ?
OH6 Cu2 Cu1 138.3(2) . 1_565 ?
OH6 Cu2 Cu1 138.3(2) 3 1_565 ?
OH5 Cu2 Cu1 40.2(2) . 1_565 ?
OH5 Cu2 Cu1 40.2(2) 3 1_565 ?
OW8 Cu2 Cu1 81.8(4) 1_554 1_565 ?
OH2 Cu2 Cu1 83.5(2) . 1_565 ?
Cu1 Cu2 Cu1 169.19(9) . 1_565 ?
OH6 Cu2 Cu4 127.9(3) . 3 ?
OH6 Cu2 Cu4 82.5(3) 3 3 ?
OH5 Cu2 Cu4 86.3(2) . 3 ?
OH5 Cu2 Cu4 39.8(2) 3 3 ?
OW8 Cu2 Cu4 131.8(3) 1_554 3 ?
OH2 Cu2 Cu4 39.78(12) . 3 ?
Cu1 Cu2 Cu4 104.23(6) . 3 ?
Cu1 Cu2 Cu4 67.08(5) 1_565 3 ?
OH6 Cu2 Cu4 82.5(3) . . ?
OH6 Cu2 Cu4 127.9(3) 3 . ?
OH5 Cu2 Cu4 39.8(2) . . ?
OH5 Cu2 Cu4 86.3(2) 3 . ?
OW8 Cu2 Cu4 131.8(3) 1_554 . ?
OH2 Cu2 Cu4 39.78(12) . . ?
Cu1 Cu2 Cu4 104.23(6) . . ?
Cu1 Cu2 Cu4 67.08(5) 1_565 . ?
Cu4 Cu2 Cu4 68.45(6) 3 . ?
OH6 Cu2 OW12 59.5(3) . . ?
OH6 Cu2 OW12 59.5(3) 3 . ?
OH5 Cu2 OW12 109.7(2) . . ?
OH5 Cu2 OW12 109.7(2) 3 . ?
OW8 Cu2 OW12 150.6(4) 1_554 . ?
OH2 Cu2 OW12 44.1(3) . . ?
Cu1 Cu2 OW12 41.57(19) . . ?
Cu1 Cu2 OW12 127.6(2) 1_565 . ?
Cu4 Cu2 OW12 70.12(16) 3 . ?
Cu4 Cu2 OW12 70.12(16) . . ?
OH6 Cu2 O9 75.8(3) . 1_554 ?
OH6 Cu2 O9 153.1(3) 3 1_554 ?
OH5 Cu2 O9 37.4(3) . 1_554 ?
OH5 Cu2 O9 106.2(3) 3 1_554 ?
OW8 Cu2 O9 68.5(2) 1_554 1_554 ?
OH2 Cu2 O9 105.4(2) . 1_554 ?
Cu1 Cu2 O9 117.1(2) . 1_554 ?
Cu1 Cu2 O9 66.1(2) 1_565 1_554 ?
Cu4 Cu2 O9 123.6(2) 3 1_554 ?
Cu4 Cu2 O9 65.6(2) . 1_554 ?
OW12 Cu2 O9 119.66(19) . 1_554 ?
OH4 Cu3 OH4 82.8(4) 3_665 1_565 ?
OH4 Cu3 OH3 168.4(3) 3_665 . ?
OH4 Cu3 OH3 98.4(3) 1_565 . ?
OH4 Cu3 OH3 98.4(3) 3_665 3_655 ?
OH4 Cu3 OH3 168.4(3) 1_565 3_655 ?
OH3 Cu3 OH3 78.2(4) . 3_655 ?
OH4 Cu3 OW7 95.6(4) 3_665 . ?
OH4 Cu3 OW7 95.6(4) 1_565 . ?
OH3 Cu3 OW7 95.8(4) . . ?
OH3 Cu3 OW7 95.8(4) 3_655 . ?
OH4 Cu3 OH1 91.7(3) 3_665 . ?
OH4 Cu3 OH1 91.7(3) 1_565 . ?
OH3 Cu3 OH1 76.7(3) . . ?
OH3 Cu3 OH1 76.7(3) 3_655 . ?
OW7 Cu3 OH1 170.3(5) . . ?
OH4 Cu3 Cu5 41.7(2) 3_665 1_565 ?
OH4 Cu3 Cu5 41.7(2) 1_565 1_565 ?
OH3 Cu3 Cu5 136.60(19) . 1_565 ?
OH3 Cu3 Cu5 136.60(19) 3_655 1_565 ?
OW7 Cu3 Cu5 103.1(4) . 1_565 ?
OH1 Cu3 Cu5 86.6(3) . 1_565 ?
OH4 Cu3 Cu4 128.8(2) 3_665 . ?
OH4 Cu3 Cu4 82.7(2) 1_565 . ?
OH3 Cu3 Cu4 40.6(2) . . ?
OH3 Cu3 Cu4 87.7(2) 3_655 . ?
OW7 Cu3 Cu4 134.5(3) . . ?
OH1 Cu3 Cu4 40.26(12) . . ?
Cu5 Cu3 Cu4 104.94(5) 1_565 . ?
OH4 Cu3 Cu4 82.7(2) 3_665 3_655 ?
OH4 Cu3 Cu4 128.8(2) 1_565 3_655 ?
OH3 Cu3 Cu4 87.7(2) . 3_655 ?
OH3 Cu3 Cu4 40.6(2) 3_655 3_655 ?
OW7 Cu3 Cu4 134.5(3) . 3_655 ?
OH1 Cu3 Cu4 40.26(12) . 3_655 ?
Cu5 Cu3 Cu4 104.94(5) 1_565 3_655 ?
Cu4 Cu3 Cu4 69.60(6) . 3_655 ?
OH4 Cu3 Cu5 138.4(2) 3_665 . ?
OH4 Cu3 Cu5 138.4(2) 1_565 . ?
OH3 Cu3 Cu5 40.19(19) . . ?
OH3 Cu3 Cu5 40.20(19) 3_655 . ?
OW7 Cu3 Cu5 87.3(4) . . ?
OH1 Cu3 Cu5 83.0(3) . . ?
Cu5 Cu3 Cu5 169.60(9) 1_565 . ?
Cu4 Cu3 Cu5 66.78(4) . . ?
Cu4 Cu3 Cu5 66.78(4) 3_655 . ?
OH4 Cu3 O11 44.6(4) 3_665 4_574 ?
OH4 Cu3 O11 92.8(3) 1_565 4_574 ?
OH3 Cu3 O11 146.3(4) . 4_574 ?
OH3 Cu3 O11 96.1(3) 3_655 4_574 ?
OW7 Cu3 O11 51.4(4) . 4_574 ?
OH1 Cu3 O11 134.8(4) . 4_574 ?
Cu5 Cu3 O11 68.1(2) 1_565 4_574 ?
Cu4 Cu3 O11 172.8(3) . 4_574 ?
Cu4 Cu3 O11 109.6(3) 3_655 4_574 ?
Cu5 Cu3 O11 119.9(2) . 4_574 ?
OH4 Cu3 O11 92.8(3) 3_665 2_574 ?
OH4 Cu3 O11 44.6(4) 1_565 2_574 ?
OH3 Cu3 O11 96.1(3) . 2_574 ?
OH3 Cu3 O11 146.3(4) 3_655 2_574 ?
OW7 Cu3 O11 51.4(4) . 2_574 ?
OH1 Cu3 O11 134.8(4) . 2_574 ?
Cu5 Cu3 O11 68.1(2) 1_565 2_574 ?
Cu4 Cu3 O11 109.6(3) . 2_574 ?
Cu4 Cu3 O11 172.8(3) 3_655 2_574 ?
Cu5 Cu3 O11 119.9(2) . 2_574 ?
O11 Cu3 O11 70.3(6) 4_574 2_574 ?
OH2 Cu4 OH1 179.2(7) . . ?
OH2 Cu4 OH5 85.3(5) . . ?
OH1 Cu4 OH5 94.3(4) . . ?
OH2 Cu4 OH3 95.0(4) . . ?
OH1 Cu4 OH3 85.4(5) . . ?
OH5 Cu4 OH3 179.5(3) . . ?
OH2 Cu4 OW12 81.9(3) . 1_565 ?
OH1 Cu4 OW12 98.7(3) . 1_565 ?
OH5 Cu4 OW12 81.1(3) . 1_565 ?
OH3 Cu4 OW12 98.5(3) . 1_565 ?
OH2 Cu4 OW13 98.2(3) . . ?
OH1 Cu4 OW13 81.2(3) . . ?
OH5 Cu4 OW13 99.4(3) . . ?
OH3 Cu4 OW13 81.0(3) . . ?
OW12 Cu4 OW13 179.5(4) 1_565 . ?
OH2 Cu4 Cu3 132.7(4) . . ?
OH1 Cu4 Cu3 47.9(4) . . ?
OH5 Cu4 Cu3 137.3(2) . . ?
OH3 Cu4 Cu3 42.3(2) . . ?
OW12 Cu4 Cu3 85.6(2) 1_565 . ?
OW13 Cu4 Cu3 93.9(2) . . ?
OH2 Cu4 Cu2 48.1(4) . . ?
OH1 Cu4 Cu2 131.3(4) . . ?
OH5 Cu4 Cu2 41.9(2) . . ?
OH3 Cu4 Cu2 138.5(2) . . ?
OW12 Cu4 Cu2 94.4(2) 1_565 . ?
OW13 Cu4 Cu2 86.1(2) . . ?
Cu3 Cu4 Cu2 179.11(7) . . ?
OH2 Cu4 Cu5 100.3(3) . . ?
OH1 Cu4 Cu5 79.6(3) . . ?
OH5 Cu4 Cu5 147.7(2) . . ?
OH3 Cu4 Cu5 32.6(2) . . ?
OW12 Cu4 Cu5 131.0(3) 1_565 . ?
OW13 Cu4 Cu5 48.5(3) . . ?
Cu3 Cu4 Cu5 56.90(5) . . ?
Cu2 Cu4 Cu5 123.57(5) . . ?
OH2 Cu4 Cu1 80.1(3) . 1_565 ?
OH1 Cu4 Cu1 100.0(3) . 1_565 ?
OH5 Cu4 Cu1 31.8(2) . 1_565 ?
OH3 Cu4 Cu1 147.8(2) . 1_565 ?
OW12 Cu4 Cu1 49.4(3) 1_565 1_565 ?
OW13 Cu4 Cu1 131.1(3) . 1_565 ?
Cu3 Cu4 Cu1 123.11(5) . 1_565 ?
Cu2 Cu4 Cu1 56.41(5) . 1_565 ?
Cu5 Cu4 Cu1 179.44(6) . 1_565 ?
OH2 Cu4 OH4 118.0(4) . 1_565 ?
OH1 Cu4 OH4 62.7(4) . 1_565 ?
OH5 Cu4 OH4 116.3(2) . 1_565 ?
OH3 Cu4 OH4 63.1(2) . 1_565 ?
OW12 Cu4 OH4 49.9(2) 1_565 1_565 ?
OW13 Cu4 OH4 129.6(2) . 1_565 ?
Cu3 Cu4 OH4 35.81(13) . 1_565 ?
Cu2 Cu4 OH4 144.13(14) . 1_565 ?
Cu5 Cu4 OH4 89.21(14) . 1_565 ?
Cu1 Cu4 OH4 90.96(14) 1_565 1_565 ?
OH2 Cu4 Cu4 28.5(3) . 3 ?
OH1 Cu4 Cu4 152.0(3) . 3 ?
OH5 Cu4 Cu4 77.4(2) . 3 ?
OH3 Cu4 Cu4 102.6(2) . 3 ?
OW12 Cu4 Cu4 53.85(15) 1_565 3 ?
OW13 Cu4 Cu4 126.36(15) . 3 ?
Cu3 Cu4 Cu4 124.80(3) . 3 ?
Cu2 Cu4 Cu4 55.78(3) . 3 ?
Cu5 Cu4 Cu4 121.12(3) . 3 ?
Cu1 Cu4 Cu4 59.39(3) 1_565 3 ?
OH4 Cu4 Cu4 96.65(13) 1_565 3 ?
OH4 Cu5 OH4 85.5(4) . 3_655 ?
OH4 Cu5 OH3 96.4(3) . . ?
OH4 Cu5 OH3 175.4(3) 3_655 . ?
OH4 Cu5 OH3 175.4(3) . 3_655 ?
OH4 Cu5 OH3 96.4(3) 3_655 3_655 ?
OH3 Cu5 OH3 81.4(4) . 3_655 ?
OH4 Cu5 OW13 94.4(3) . . ?
OH4 Cu5 OW13 94.4(3) 3_655 . ?
OH3 Cu5 OW13 89.6(3) . . ?
OH3 Cu5 OW13 89.6(3) 3_655 . ?
OH4 Cu5 Cu3 43.1(2) . 1_545 ?
OH4 Cu5 Cu3 43.1(2) 3_655 1_545 ?
OH3 Cu5 Cu3 139.3(2) . 1_545 ?
OH3 Cu5 Cu3 139.3(2) 3_655 1_545 ?
OW13 Cu5 Cu3 90.1(3) . 1_545 ?
OH4 Cu5 Cu3 134.8(2) . . ?
OH4 Cu5 Cu3 134.8(2) 3_655 . ?
OH3 Cu5 Cu3 41.9(2) . . ?
OH3 Cu5 Cu3 41.9(2) 3_655 . ?
OW13 Cu5 Cu3 100.3(3) . . ?
Cu3 Cu5 Cu3 169.60(9) 1_545 . ?
OH4 Cu5 Cu4 100.0(2) . . ?
OH4 Cu5 Cu4 151.2(3) 3_655 . ?
OH3 Cu5 Cu4 32.6(2) . . ?
OH3 Cu5 Cu4 80.3(2) 3_655 . ?
OW13 Cu5 Cu4 57.1(2) . . ?
Cu3 Cu5 Cu4 131.53(5) 1_545 . ?
Cu3 Cu5 Cu4 56.33(4) . . ?
OH4 Cu5 Cu4 151.2(3) . 3_655 ?
OH4 Cu5 Cu4 100.0(2) 3_655 3_655 ?
OH3 Cu5 Cu4 80.3(2) . 3_655 ?
OH3 Cu5 Cu4 32.6(2) 3_655 3_655 ?
OW13 Cu5 Cu4 57.1(2) . 3_655 ?
Cu3 Cu5 Cu4 131.53(5) 1_545 3_655 ?
Cu3 Cu5 Cu4 56.33(4) . 3_655 ?
Cu4 Cu5 Cu4 62.24(5) . 3_655 ?
OH4 Cu5 OH1 132.7(3) . . ?
OH4 Cu5 OH1 132.7(3) 3_655 . ?
OH3 Cu5 OH1 48.0(2) . . ?
OH3 Cu5 OH1 48.0(2) 3_655 . ?
OW13 Cu5 OH1 61.5(4) . . ?
Cu3 Cu5 OH1 151.6(2) 1_545 . ?
Cu3 Cu5 OH1 38.8(2) . . ?
Cu4 Cu5 OH1 32.77(7) . . ?
Cu4 Cu5 OH1 32.77(7) 3_655 . ?
OH4 Cu5 OH1 58.4(3) . 1_545 ?
OH4 Cu5 OH1 58.4(3) 3_655 1_545 ?
OH3 Cu5 OH1 126.1(3) . 1_545 ?
OH3 Cu5 OH1 126.1(3) 3_655 1_545 ?
OW13 Cu5 OH1 51.5(3) . 1_545 ?
Cu3 Cu5 OH1 38.6(2) 1_545 1_545 ?
Cu3 Cu5 OH1 151.8(2) . 1_545 ?
Cu4 Cu5 OH1 100.37(18) . 1_545 ?
Cu4 Cu5 OH1 100.37(18) 3_655 1_545 ?
OH1 Cu5 OH1 113.0(4) . 1_545 ?
OH4 Cu5 OW7 116.2(3) . . ?
OH4 Cu5 OW7 116.2(3) 3_655 . ?
OH3 Cu5 OW7 59.2(3) . . ?
OH3 Cu5 OW7 59.2(3) 3_655 . ?
OW13 Cu5 OW7 137.0(4) . . ?
Cu3 Cu5 OW7 132.9(3) 1_545 . ?
Cu3 Cu5 OW7 36.7(3) . . ?
Cu4 Cu5 OW7 86.9(2) . . ?
Cu4 Cu5 OW7 86.9(2) 3_655 . ?
OH1 Cu5 OW7 75.5(3) . . ?
OH1 Cu5 OW7 171.5(3) 1_545 . ?
O11 S O11 109.0(18) 3_655 . ?
O11 S O10 109.6(9) 3_655 1_565 ?
O11 S O10 109.6(8) . 1_565 ?
O11 S O9 108.5(7) 3_655 . ?
O11 S O9 108.5(7) . . ?
O10 S O9 111.5(9) 1_565 . ?
O11 S OW14 58.1(9) 3_655 2_565 ?
O11 S OW14 58.1(9) . 2_565 ?
O10 S OW14 149.9(7) 1_565 2_565 ?
O9 S OW14 98.5(7) . 2_565 ?
O11 S OH5 81.5(8) 3_655 3_656 ?
O11 S OH5 143.2(6) . 3_656 ?
O10 S OH5 98.9(5) 1_565 3_656 ?
O9 S OH5 37.0(2) . 3_656 ?
OW14 S OH5 105.4(2) 2_565 3_656 ?
O11 S OH5 143.2(6) 3_655 1_556 ?
O11 S OH5 81.5(8) . 1_556 ?
O10 S OH5 98.9(5) 1_565 1_556 ?
O9 S OH5 37.0(2) . 1_556 ?
OW14 S OH5 105.4(2) 2_565 1_556 ?
OH5 S OH5 71.3(3) 3_656 1_556 ?
O11 S OW14 86.7(6) 3_655 2_575 ?
O11 S OW14 86.7(6) . 2_575 ?
O10 S OW14 41.1(7) 1_565 2_575 ?
O9 S OW14 152.6(7) . 2_575 ?
OW14 S OW14 108.9(4) 2_565 2_575 ?
OH5 S OW14 129.8(2) 3_656 2_575 ?
OH5 S OW14 129.8(2) 1_556 2_575 ?
O11 S OH6 91.2(9) 3_655 3_666 ?
O11 S OH6 157.9(9) . 3_666 ?
O10 S OH6 52.9(5) 1_565 3_666 ?
O9 S OH6 71.9(6) . 3_666 ?
OW14 S OH6 143.92(16) 2_565 3_666 ?
OH5 S OH6 46.58(15) 3_656 3_666 ?
OH5 S OH6 87.8(2) 1_556 3_666 ?
OW14 S OH6 85.5(2) 2_575 3_666 ?
O11 S OH6 157.9(9) 3_655 1_566 ?
O11 S OH6 91.2(9) . 1_566 ?
O10 S OH6 52.9(5) 1_565 1_566 ?
O9 S OH6 71.9(5) . 1_566 ?
OW14 S OH6 143.92(16) 2_565 1_566 ?
OH5 S OH6 87.8(2) 3_656 1_566 ?
OH5 S OH6 46.58(15) 1_556 1_566 ?
OW14 S OH6 85.5(2) 2_575 1_566 ?
OH6 S OH6 67.6(3) 3_666 1_566 ?
O11 S OW8 34.7(7) 3_655 1_655 ?
O11 S OW8 127.1(9) . 1_655 ?
O10 S OW8 118.1(2) 1_565 1_655 ?
O9 S OW8 74.4(4) . 1_655 ?
OW14 S OW8 69.2(2) 2_565 1_655 ?
OH5 S OW8 48.3(3) 3_656 1_655 ?
OH5 S OW8 110.8(3) 1_556 1_655 ?
OW14 S OW8 115.0(3) 2_575 1_655 ?
OH6 S OW8 74.8(3) 3_666 1_655 ?
OH6 S OW8 135.4(3) 1_566 1_655 ?
O11 S OW8 127.1(9) 3_655 . ?
O11 S OW8 34.7(7) . . ?
O10 S OW8 118.1(2) 1_565 . ?
O9 S OW8 74.4(4) . . ?
OW14 S OW8 69.2(2) 2_565 . ?
OH5 S OW8 110.8(3) 3_656 . ?
OH5 S OW8 48.3(3) 1_556 . ?
OW14 S OW8 115.0(3) 2_575 . ?
OH6 S OW8 135.4(3) 3_666 . ?
OH6 S OW8 74.8(3) 1_566 . ?
OW8 S OW8 122.3(4) 1_655 . ?
Cu4 OH1 Cu4 123.9(5) 3_655 . ?
Cu4 OH1 Cu3 91.9(4) 3_655 . ?
Cu4 OH1 Cu3 91.9(4) . . ?
Cu4 OH1 OH3 47.7(3) 3_655 3_655 ?
Cu4 OH1 OH3 100.5(4) . 3_655 ?
Cu3 OH1 OH3 48.4(3) . 3_655 ?
Cu4 OH1 OH3 100.5(4) 3_655 . ?
Cu4 OH1 OH3 47.7(3) . . ?
Cu3 OH1 OH3 48.4(3) . . ?
OH3 OH1 OH3 58.0(4) 3_655 . ?
Cu4 OH1 OW13 117.0(3) 3_655 1_565 ?
Cu4 OH1 OW13 117.1(3) . 1_565 ?
Cu3 OH1 OW13 100.6(5) . 1_565 ?
OH3 OH1 OW13 133.0(5) 3_655 1_565 ?
OH3 OH1 OW13 133.0(5) . 1_565 ?
Cu4 OH1 OH5 43.0(3) 3_655 3_655 ?
Cu4 OH1 OH5 126.2(6) . 3_655 ?
Cu3 OH1 OH5 130.9(3) . 3_655 ?
OH3 OH1 OH5 90.7(3) 3_655 3_655 ?
OH3 OH1 OH5 137.6(4) . 3_655 ?
OW13 OH1 OH5 89.0(4) 1_565 3_655 ?
Cu4 OH1 OH5 126.2(6) 3_655 . ?
Cu4 OH1 OH5 43.0(3) . . ?
Cu3 OH1 OH5 130.9(3) . . ?
OH3 OH1 OH5 137.6(4) 3_655 . ?
OH3 OH1 OH5 90.7(3) . . ?
OW13 OH1 OH5 89.0(4) 1_565 . ?
OH5 OH1 OH5 97.0(5) 3_655 . ?
Cu4 OH1 OH4 82.6(3) 3_655 3_665 ?
Cu4 OH1 OH4 129.8(6) . 3_665 ?
Cu3 OH1 OH4 41.1(3) . 3_665 ?
OH3 OH1 OH4 64.5(3) 3_655 3_665 ?
OH3 OH1 OH4 89.5(5) . 3_665 ?
OW13 OH1 OH4 69.7(4) 1_565 3_665 ?
OH5 OH1 OH4 102.6(2) 3_655 3_665 ?
OH5 OH1 OH4 150.5(4) . 3_665 ?
Cu4 OH1 OH4 129.8(6) 3_655 1_565 ?
Cu4 OH1 OH4 82.6(3) . 1_565 ?
Cu3 OH1 OH4 41.1(3) . 1_565 ?
OH3 OH1 OH4 89.5(5) 3_655 1_565 ?
OH3 OH1 OH4 64.5(3) . 1_565 ?
OW13 OH1 OH4 69.7(4) 1_565 1_565 ?
OH5 OH1 OH4 150.5(4) 3_655 1_565 ?
OH5 OH1 OH4 102.6(2) . 1_565 ?
OH4 OH1 OH4 51.6(4) 3_665 1_565 ?
Cu4 OH1 OW13 62.3(3) 3_655 . ?
Cu4 OH1 OW13 62.3(3) . . ?
Cu3 OH1 OW13 102.8(4) . . ?
OH3 OH1 OW13 65.9(3) 3_655 . ?
OH3 OH1 OW13 65.9(3) . . ?
OW13 OH1 OW13 156.6(7) 1_565 . ?
OH5 OH1 OW13 75.7(3) 3_655 . ?
OH5 OH1 OW13 75.7(3) . . ?
OH4 OH1 OW13 130.4(4) 3_665 . ?
OH4 OH1 OW13 130.4(4) 1_565 . ?
Cu4 OH1 O9 87.7(5) 3_655 1_554 ?
Cu4 OH1 O9 87.7(5) . 1_554 ?
Cu3 OH1 O9 179.2(5) . 1_554 ?
OH3 OH1 O9 131.0(5) 3_655 1_554 ?
OH3 OH1 O9 131.0(5) . 1_554 ?
OW13 OH1 O9 80.2(5) 1_565 1_554 ?
OH5 OH1 O9 49.0(3) 3_655 1_554 ?
OH5 OH1 O9 49.0(3) . 1_554 ?
OH4 OH1 O9 139.4(4) 3_665 1_554 ?
OH4 OH1 O9 139.4(4) 1_565 1_554 ?
OW13 OH1 O9 76.4(5) . 1_554 ?
Cu4 OH2 Cu4 122.9(5) . 3 ?
Cu4 OH2 Cu2 92.1(4) . . ?
Cu4 OH2 Cu2 92.1(4) 3 . ?
Cu4 OH2 OH5 47.7(3) . . ?
Cu4 OH2 OH5 100.1(4) 3 . ?
Cu2 OH2 OH5 48.5(3) . . ?
Cu4 OH2 OH5 100.1(4) . 3 ?
Cu4 OH2 OH5 47.7(3) 3 3 ?
Cu2 OH2 OH5 48.5(3) . 3 ?
OH5 OH2 OH5 57.8(4) . 3 ?
Cu4 OH2 OW12 117.3(3) . . ?
Cu4 OH2 OW12 117.3(3) 3 . ?
Cu2 OH2 OW12 102.2(5) . . ?
OH5 OH2 OW12 134.4(5) . . ?
OH5 OH2 OW12 134.4(5) 3 . ?
Cu4 OH2 OH3 124.6(6) . 3 ?
Cu4 OH2 OH3 43.0(2) 3 3 ?
Cu2 OH2 OH3 131.4(3) . 3 ?
OH5 OH2 OH3 136.6(4) . 3 ?
OH5 OH2 OH3 90.7(3) 3 3 ?
OW12 OH2 OH3 88.7(4) . 3 ?
Cu4 OH2 OH3 43.0(2) . . ?
Cu4 OH2 OH3 124.6(6) 3 . ?
Cu2 OH2 OH3 131.4(3) . . ?
OH5 OH2 OH3 90.7(3) . . ?
OH5 OH2 OH3 136.6(4) 3 . ?
OW12 OH2 OH3 88.7(4) . . ?
OH3 OH2 OH3 95.4(5) 3 . ?
Cu4 OH2 OH6 130.2(6) . 3 ?
Cu4 OH2 OH6 83.1(3) 3 3 ?
Cu2 OH2 OH6 41.2(2) . 3 ?
OH5 OH2 OH6 89.7(4) . 3 ?
OH5 OH2 OH6 64.7(3) 3 3 ?
OW12 OH2 OH6 71.2(4) . 3 ?
OH3 OH2 OH6 103.6(2) 3 3 ?
OH3 OH2 OH6 151.7(4) . 3 ?
Cu4 OH2 OH6 83.1(3) . . ?
Cu4 OH2 OH6 130.2(6) 3 . ?
Cu2 OH2 OH6 41.2(2) . . ?
OH5 OH2 OH6 64.7(3) . . ?
OH5 OH2 OH6 89.7(4) 3 . ?
OW12 OH2 OH6 71.2(4) . . ?
OH3 OH2 OH6 151.7(4) 3 . ?
OH3 OH2 OH6 103.6(2) . . ?
OH6 OH2 OH6 51.7(4) 3 . ?
Cu4 OH2 OW12 61.8(3) . 1_565 ?
Cu4 OH2 OW12 61.8(3) 3 1_565 ?
Cu2 OH2 OW12 102.8(4) . 1_565 ?
OH5 OH2 OW12 65.7(3) . 1_565 ?
OH5 OH2 OW12 65.7(3) 3 1_565 ?
OW12 OH2 OW12 155.0(7) . 1_565 ?
OH3 OH2 OW12 74.7(3) 3 1_565 ?
OH3 OH2 OW12 74.7(3) . 1_565 ?
OH6 OH2 OW12 130.3(4) 3 1_565 ?
OH6 OH2 OW12 130.3(4) . 1_565 ?
Cu4 OH2 Cu1 114.3(3) . . ?
Cu4 OH2 Cu1 114.3(3) 3 . ?
Cu2 OH2 Cu1 55.2(2) . . ?
OH5 OH2 Cu1 95.2(4) . . ?
OH5 OH2 Cu1 95.2(4) 3 . ?
OW12 OH2 Cu1 47.1(3) . . ?
OH3 OH2 Cu1 118.5(3) 3 . ?
OH3 OH2 Cu1 118.5(3) . . ?
OH6 OH2 Cu1 33.40(19) 3 . ?
OH6 OH2 Cu1 33.40(19) . . ?
OW12 OH2 Cu1 157.9(5) 1_565 . ?
Cu4 OH3 Cu5 114.7(4) . . ?
Cu4 OH3 Cu3 97.1(3) . . ?
Cu5 OH3 Cu3 97.9(3) . . ?
Cu4 OH3 OH3 102.6(2) . 3_655 ?
Cu5 OH3 OH3 49.3(2) . 3_655 ?
Cu3 OH3 OH3 50.90(19) . 3_655 ?
Cu4 OH3 OH1 46.9(3) . . ?
Cu5 OH3 OH1 98.5(3) . . ?
Cu3 OH3 OH1 54.9(3) . . ?
OH3 OH3 OH1 61.02(19) 3_655 . ?
Cu4 OH3 OW14 115.9(4) . . ?
Cu5 OH3 OW14 113.9(4) . . ?
Cu3 OH3 OW14 114.6(4) . . ?
OH3 OH3 OW14 140.9(3) 3_655 . ?
OH1 OH3 OW14 147.5(4) . . ?
Cu4 OH3 OH2 42.1(2) . . ?
Cu5 OH3 OH2 115.5(4) . . ?
Cu3 OH3 OH2 134.5(4) . . ?
OH3 OH3 OH2 137.7(3) 3_655 . ?
OH1 OH3 OH2 88.9(4) . . ?
OW14 OH3 OH2 80.2(4) . . ?
Cu4 OH3 OH4 113.8(3) . . ?
Cu5 OH3 OH4 41.51(19) . . ?
Cu3 OH3 OH4 136.0(3) . . ?
OH3 OH3 OH4 90.72(19) 3_655 . ?
OH1 OH3 OH4 130.3(4) . . ?
OW14 OH3 OH4 80.1(3) . . ?
OH2 OH3 OH4 87.4(3) . . ?
Cu4 OH3 OH4 81.8(2) . 1_565 ?
Cu5 OH3 OH4 138.1(3) . 1_565 ?
Cu3 OH3 OH4 40.35(18) . 1_565 ?
OH3 OH3 OH4 90.69(19) 3_655 1_565 ?
OH1 OH3 OH4 63.8(3) . 1_565 ?
OW14 OH3 OH4 88.6(4) . 1_565 ?
OH2 OH3 OH4 102.4(3) . 1_565 ?
OH4 OH3 OH4 163.6(4) . 1_565 ?
Cu4 OH3 OW7 138.8(4) . . ?
Cu5 OH3 OW7 88.1(3) . . ?
Cu3 OH3 OW7 43.8(3) . . ?
OH3 OH3 OW7 65.76(19) 3_655 . ?
OH1 OH3 OW7 98.5(4) . . ?
OW14 OH3 OW7 80.3(3) . . ?
OH2 OH3 OW7 154.0(4) . . ?
OH4 OH3 OW7 105.9(4) . . ?
OH4 OH3 OW7 60.1(3) 1_565 . ?
Cu4 OH3 OW13 62.0(3) . . ?
Cu5 OH3 OW13 52.9(3) . . ?
Cu3 OH3 OW13 107.4(3) . . ?
OH3 OH3 OW13 66.59(16) 3_655 . ?
OH1 OH3 OW13 65.6(4) . . ?
OW14 OH3 OW13 137.6(4) . . ?
OH2 OH3 OW13 74.3(3) . . ?
OH4 OH3 OW13 65.7(3) . . ?
OH4 OH3 OW13 129.4(3) 1_565 . ?
OW7 OH3 OW13 131.4(3) . . ?
Cu4 OH3 Cu4 70.0(2) . 3_655 ?
Cu5 OH3 Cu4 66.6(2) . 3_655 ?
Cu3 OH3 Cu4 57.42(17) . 3_655 ?
OH3 OH3 Cu4 32.64(12) 3_655 3_655 ?
OH1 OH3 Cu4 32.42(15) . 3_655 ?
OW14 OH3 Cu4 171.4(4) . 3_655 ?
OH2 OH3 Cu4 107.6(3) . 3_655 ?
OH4 OH3 Cu4 103.6(2) . 3_655 ?
OH4 OH3 Cu4 86.1(2) 1_565 3_655 ?
OW7 OH3 Cu4 91.2(2) . 3_655 ?
OW13 OH3 Cu4 50.07(18) . 3_655 ?
Cu5 OH4 Cu3 95.2(3) . 1_545 ?
Cu5 OH4 OH4 47.2(2) . 3_655 ?
Cu3 OH4 OH4 48.6(2) 1_545 3_655 ?
Cu5 OH4 OW12 120.3(4) . . ?
Cu3 OH4 OW12 116.4(4) 1_545 . ?
OH4 OH4 OW12 141.1(3) 3_655 . ?
Cu5 OH4 O11 107.6(4) . 2_564 ?
Cu3 OH4 O11 105.7(5) 1_545 2_564 ?
OH4 OH4 O11 108.8(5) 3_655 2_564 ?
OW12 OH4 O11 110.0(5) . 2_564 ?
Cu5 OH4 OH3 42.12(19) . . ?
Cu3 OH4 OH3 137.2(3) 1_545 . ?
OH4 OH4 OH3 89.3(2) 3_655 . ?
OW12 OH4 OH3 90.5(4) . . ?
O11 OH4 OH3 94.0(4) 2_564 . ?
Cu5 OH4 OH1 88.5(3) . 1_545 ?
Cu3 OH4 OH1 47.2(3) 1_545 1_545 ?
OH4 OH4 OH1 64.20(19) 3_655 1_545 ?
OW12 OH4 OH1 80.5(3) . 1_545 ?
O11 OH4 OH1 150.7(5) 2_564 1_545 ?
OH3 OH4 OH1 113.6(3) . 1_545 ?
Cu5 OH4 OH3 133.3(3) . 1_545 ?
Cu3 OH4 OH3 41.3(2) 1_545 1_545 ?
OH4 OH4 OH3 89.31(19) 3_655 1_545 ?
OW12 OH4 OH3 80.5(4) . 1_545 ?
O11 OH4 OH3 101.9(4) 2_564 1_545 ?
OH3 OH4 OH3 163.6(4) . 1_545 ?
OH1 OH4 OH3 51.6(3) 1_545 1_545 ?
Cu5 OH4 OW7 103.1(4) . 1_545 ?
Cu3 OH4 OW7 44.4(3) 1_545 1_545 ?
OH4 OH4 OW7 64.74(19) 3_655 1_545 ?
OW12 OH4 OW7 135.4(4) . 1_545 ?
O11 OH4 OW7 61.6(5) 2_564 1_545 ?
OH3 OH4 OW7 132.0(4) . 1_545 ?
OH1 OH4 OW7 91.4(4) 1_545 1_545 ?
OH3 OH4 OW7 61.1(3) 1_545 1_545 ?
Cu5 OH4 OW13 50.2(3) . . ?
Cu3 OH4 OW13 89.9(3) 1_545 . ?
OH4 OH4 OW13 66.75(16) 3_655 . ?
OW12 OH4 OW13 79.1(3) . . ?
O11 OH4 OW13 154.7(5) 2_564 . ?
OH3 OH4 OW13 61.7(3) . . ?
OH1 OH4 OW13 52.0(3) 1_545 . ?
OH3 OH4 OW13 102.9(3) 1_545 . ?
OW7 OH4 OW13 128.6(3) 1_545 . ?
Cu5 OH4 Cu4 120.8(3) . 1_545 ?
Cu3 OH4 Cu4 61.5(2) 1_545 1_545 ?
OH4 OH4 Cu4 96.65(13) 3_655 1_545 ?
OW12 OH4 Cu4 55.1(3) . 1_545 ?
O11 OH4 Cu4 130.3(4) 2_564 1_545 ?
OH3 OH4 Cu4 129.1(3) . 1_545 ?
OH1 OH4 Cu4 34.63(14) 1_545 1_545 ?
OH3 OH4 Cu4 35.09(15) 1_545 1_545 ?
OW7 OH4 Cu4 95.1(4) 1_545 1_545 ?
OW13 OH4 Cu4 74.5(3) . 1_545 ?
Cu5 OH4 OW14 84.7(3) . . ?
Cu3 OH4 OW14 159.2(4) 1_545 . ?
OH4 OH4 OW14 125.01(18) 3_655 . ?
OW12 OH4 OW14 80.8(3) . . ?
O11 OH4 OW14 55.1(5) 2_564 . ?
OH3 OH4 OW14 47.8(2) . . ?
OH1 OH4 OW14 153.3(4) 1_545 . ?
OH3 OH4 OW14 141.9(3) 1_545 . ?
OW7 OH4 OW14 115.3(4) 1_545 . ?
OW13 OH4 OW14 105.6(3) . . ?
Cu4 OH4 OW14 135.5(3) 1_545 . ?
Cu4 OH5 Cu1 116.6(4) . 1_565 ?
Cu4 OH5 Cu2 98.3(3) . . ?
Cu1 OH5 Cu2 97.8(3) 1_565 . ?
Cu4 OH5 OH5 102.6(2) . 3 ?
Cu1 OH5 OH5 49.7(2) 1_565 3 ?
Cu2 OH5 OH5 51.3(2) . 3 ?
Cu4 OH5 OH2 47.0(2) . . ?
Cu1 OH5 OH2 100.2(3) 1_565 . ?
Cu2 OH5 OH2 55.8(3) . . ?
OH5 OH5 OH2 61.1(2) 3 . ?
Cu4 OH5 O9 113.3(4) . 1_554 ?
Cu1 OH5 O9 114.0(4) 1_565 1_554 ?
Cu2 OH5 O9 114.9(5) . 1_554 ?
OH5 OH5 O9 143.6(3) 3 1_554 ?
OH2 OH5 O9 145.8(4) . 1_554 ?
Cu4 OH5 OH1 42.6(3) . . ?
Cu1 OH5 OH1 117.0(4) 1_565 . ?
Cu2 OH5 OH1 135.5(4) . . ?
OH5 OH5 OH1 138.5(3) 3 . ?
OH2 OH5 OH1 89.7(4) . . ?
O9 OH5 OH1 76.7(4) 1_554 . ?
Cu4 OH5 OH6 115.3(3) . 1_565 ?
Cu1 OH5 OH6 41.4(2) 1_565 1_565 ?
Cu2 OH5 OH6 135.0(4) . 1_565 ?
OH5 OH5 OH6 91.0(2) 3 1_565 ?
OH2 OH5 OH6 132.1(4) . 1_565 ?
O9 OH5 OH6 79.4(4) 1_554 1_565 ?
OH1 OH5 OH6 88.2(3) . 1_565 ?
Cu4 OH5 OH6 82.3(3) . . ?
Cu1 OH5 OH6 137.8(4) 1_565 . ?
Cu2 OH5 OH6 40.4(2) . . ?
OH5 OH5 OH6 91.0(2) 3 . ?
OH2 OH5 OH6 64.0(3) . . ?
O9 OH5 OH6 88.1(4) 1_554 . ?
OH1 OH5 OH6 102.4(3) . . ?
OH6 OH5 OH6 161.4(4) 1_565 . ?
Cu4 OH5 OW8 142.8(4) . 1_554 ?
Cu1 OH5 OW8 83.8(3) 1_565 1_554 ?
Cu2 OH5 OW8 46.0(3) . 1_554 ?
OH5 OH5 OW8 65.8(2) 3 1_554 ?
OH2 OH5 OW8 101.3(4) . 1_554 ?
O9 OH5 OW8 81.5(4) 1_554 1_554 ?
OH1 OH5 OW8 154.6(4) . 1_554 ?
OH6 OH5 OW8 100.6(4) 1_565 1_554 ?
OH6 OH5 OW8 63.6(4) . 1_554 ?
Cu4 OH5 OW12 62.0(3) . 1_565 ?
Cu1 OH5 OW12 54.7(3) 1_565 1_565 ?
Cu2 OH5 OW12 108.7(3) . 1_565 ?
OH5 OH5 OW12 66.73(17) 3 1_565 ?
OH2 OH5 OW12 66.2(3) . 1_565 ?
O9 OH5 OW12 136.2(5) 1_554 1_565 ?
OH1 OH5 OW12 74.9(3) . 1_565 ?
OH6 OH5 OW12 67.1(3) 1_565 1_565 ?
OH6 OH5 OW12 130.2(3) . 1_565 ?
OW8 OH5 OW12 130.5(3) 1_554 1_565 ?
Cu4 OH5 Cu4 69.9(2) . 3 ?
Cu1 OH5 Cu4 68.0(2) 1_565 3 ?
Cu2 OH5 Cu4 58.58(18) . 3 ?
OH5 OH5 Cu4 32.71(12) 3 3 ?
OH2 OH5 Cu4 32.61(15) . 3 ?
O9 OH5 Cu4 173.5(4) 1_554 3 ?
OH1 OH5 Cu4 108.2(3) . 3 ?
OH6 OH5 Cu4 104.7(3) 1_565 3 ?
OH6 OH5 Cu4 86.7(2) . 3 ?
OW8 OH5 Cu4 92.6(3) 1_554 3 ?
OW12 OH5 Cu4 50.22(19) 1_565 3 ?
Cu1 OH6 Cu2 95.3(4) . . ?
Cu1 OH6 OH6 47.4(2) . 3 ?
Cu2 OH6 OH6 48.5(2) . 3 ?
Cu1 OH6 OW13 118.8(4) . . ?
Cu2 OH6 OW13 116.7(4) . . ?
OH6 OH6 OW13 140.1(3) 3 . ?
Cu1 OH6 OH5 41.7(2) . 1_545 ?
Cu2 OH6 OH5 136.6(4) . 1_545 ?
OH6 OH6 OH5 89.0(2) 3 1_545 ?
OW13 OH6 OH5 89.1(4) . 1_545 ?
Cu1 OH6 OH2 87.9(3) . . ?
Cu2 OH6 OH2 47.8(3) . . ?
OH6 OH6 OH2 64.15(19) 3 . ?
OW13 OH6 OH2 79.8(3) . . ?
OH5 OH6 OH2 111.8(3) 1_545 . ?
Cu1 OH6 OH5 132.7(4) . . ?
Cu2 OH6 OH5 41.3(2) . . ?
OH6 OH6 OH5 89.0(2) 3 . ?
OW13 OH6 OH5 80.6(4) . . ?
OH5 OH6 OH5 161.4(4) 1_545 . ?
OH2 OH6 OH5 51.2(3) . . ?
Cu1 OH6 O10 115.2(4) . 1_554 ?
Cu2 OH6 O10 126.0(4) . 1_554 ?
OH6 OH6 O10 132.3(3) 3 1_554 ?
OW13 OH6 O10 87.3(4) . 1_554 ?
OH5 OH6 O10 86.8(3) 1_545 1_554 ?
OH2 OH6 O10 156.9(4) . 1_554 ?
OH5 OH6 O10 108.0(3) . 1_554 ?
Cu1 OH6 OW8 105.7(4) . 1_554 ?
Cu2 OH6 OW8 42.7(3) . 1_554 ?
OH6 OH6 OW8 65.9(2) 3 1_554 ?
OW13 OH6 OW8 133.6(4) . 1_554 ?
OH5 OH6 OW8 135.8(4) 1_545 1_554 ?
OH2 OH6 OW8 90.1(4) . 1_554 ?
OH5 OH6 OW8 58.9(3) . 1_554 ?
O10 OH6 OW8 85.1(4) 1_554 1_554 ?
Cu1 OH6 Cu4 119.9(3) . . ?
Cu2 OH6 Cu4 61.8(2) . . ?
OH6 OH6 Cu4 96.33(14) 3 . ?
OW13 OH6 Cu4 55.1(3) . . ?
OH5 OH6 Cu4 127.3(3) 1_545 . ?
OH2 OH6 Cu4 34.39(13) . . ?
OH5 OH6 Cu4 34.76(16) . . ?
O10 OH6 Cu4 123.2(3) 1_554 . ?
OW8 OH6 Cu4 92.7(3) 1_554 . ?
Cu1 OH6 OW12 50.1(3) . . ?
Cu2 OH6 OW12 90.2(3) . . ?
OH6 OH6 OW12 67.17(17) 3 . ?
OW13 OH6 OW12 77.5(3) . . ?
OH5 OH6 OW12 60.4(3) 1_545 . ?
OH2 OH6 OW12 51.5(3) . . ?
OH5 OH6 OW12 101.9(3) . . ?
O10 OH6 OW12 143.6(4) 1_554 . ?
OW8 OH6 OW12 129.0(3) 1_554 . ?
Cu4 OH6 OW12 73.7(3) . . ?
Cu1 OH6 O9 84.0(3) . 1_544 ?
Cu2 OH6 O9 162.2(5) . 1_544 ?
OH6 OH6 O9 125.7(2) 3 1_544 ?
OW13 OH6 O9 78.6(4) . 1_544 ?
OH5 OH6 O9 46.9(3) 1_545 1_544 ?
OH2 OH6 O9 149.5(4) . 1_544 ?
OH5 OH6 O9 143.3(3) . 1_544 ?
O10 OH6 O9 41.4(3) 1_554 1_544 ?
OW8 OH6 O9 120.4(4) 1_554 1_544 ?
Cu4 OH6 O9 133.5(3) . 1_544 ?
OW12 OH6 O9 102.6(3) . 1_544 ?
Cu3 OW7 OW8 128.6(8) . 2_564 ?
Cu3 OW7 O11 94.6(6) . 4_574 ?
OW8 OW7 O11 118.4(5) 2_564 4_574 ?
Cu3 OW7 O11 94.6(6) . 2_574 ?
OW8 OW7 O11 118.4(5) 2_564 2_574 ?
O11 OW7 O11 94.6(8) 4_574 2_574 ?
Cu3 OW7 OH4 40.0(3) . 3_665 ?
OW8 OW7 OH4 148.6(5) 2_564 3_665 ?
O11 OW7 OH4 54.9(4) 4_574 3_665 ?
O11 OW7 OH4 93.0(5) 2_574 3_665 ?
Cu3 OW7 OH4 40.0(3) . 1_565 ?
OW8 OW7 OH4 148.6(5) 2_564 1_565 ?
O11 OW7 OH4 93.0(5) 4_574 1_565 ?
O11 OW7 OH4 54.9(4) 2_574 1_565 ?
OH4 OW7 OH4 50.5(4) 3_665 1_565 ?
Cu3 OW7 OH3 40.4(3) . . ?
OW8 OW7 OH3 94.8(6) 2_564 . ?
O11 OW7 OH3 134.5(7) 4_574 . ?
O11 OW7 OH3 95.6(4) 2_574 . ?
OH4 OW7 OH3 80.3(5) 3_665 . ?
OH4 OW7 OH3 58.8(3) 1_565 . ?
Cu3 OW7 OH3 40.4(3) . 3_655 ?
OW8 OW7 OH3 94.8(6) 2_564 3_655 ?
O11 OW7 OH3 95.6(4) 4_574 3_655 ?
O11 OW7 OH3 134.5(7) 2_574 3_655 ?
OH4 OW7 OH3 58.8(3) 3_665 3_655 ?
OH4 OW7 OH3 80.3(5) 1_565 3_655 ?
OH3 OW7 OH3 48.5(4) . 3_655 ?
Cu3 OW7 Cu5 56.0(4) . . ?
OW8 OW7 Cu5 72.6(5) 2_564 . ?
O11 OW7 Cu5 127.1(5) 4_574 . ?
O11 OW7 Cu5 127.1(5) 2_574 . ?
OH4 OW7 Cu5 88.2(4) 3_665 . ?
OH4 OW7 Cu5 88.2(4) 1_565 . ?
OH3 OW7 Cu5 32.7(2) . . ?
OH3 OW7 Cu5 32.7(2) 3_655 . ?
Cu3 OW7 O10 111.8(4) . 2_664 ?
OW8 OW7 O10 80.7(4) 2_564 2_664 ?
O11 OW7 O10 39.7(3) 4_574 2_664 ?
O11 OW7 O10 126.0(6) 2_574 2_664 ?
OH4 OW7 O10 81.2(3) 3_665 2_664 ?
OH4 OW7 O10 129.5(5) 1_565 2_664 ?
OH3 OW7 O10 135.1(5) . 2_664 ?
OH3 OW7 O10 87.1(3) 3_655 2_664 ?
Cu5 OW7 O10 106.4(3) . 2_664 ?
Cu3 OW7 O10 111.8(4) . 2_564 ?
OW8 OW7 O10 80.7(4) 2_564 2_564 ?
O11 OW7 O10 126.0(6) 4_574 2_564 ?
O11 OW7 O10 39.7(3) 2_574 2_564 ?
OH4 OW7 O10 129.5(5) 3_665 2_564 ?
OH4 OW7 O10 81.2(3) 1_565 2_564 ?
OH3 OW7 O10 87.1(3) . 2_564 ?
OH3 OW7 O10 135.1(5) 3_655 2_564 ?
Cu5 OW7 O10 106.4(3) . 2_564 ?
O10 OW7 O10 135.0(7) 2_664 2_564 ?
Cu3 OW7 OW8 105.2(6) . 2_574 ?
OW8 OW7 OW8 126.3(8) 2_564 2_574 ?
O11 OW7 OW8 47.8(4) 4_574 2_574 ?
O11 OW7 OW8 47.8(4) 2_574 2_574 ?
OH4 OW7 OW8 74.8(4) 3_665 2_574 ?
OH4 OW7 OW8 74.8(4) 1_565 2_574 ?
OH3 OW7 OW8 133.1(5) . 2_574 ?
OH3 OW7 OW8 133.1(5) 3_655 2_574 ?
Cu5 OW7 OW8 161.2(6) . 2_574 ?
O10 OW7 OW8 79.4(3) 2_664 2_574 ?
O10 OW7 OW8 79.4(3) 2_564 2_574 ?
Cu2 OW8 O11 116.3(5) 1_556 . ?
Cu2 OW8 O11 116.3(5) 1_556 3 ?
O11 OW8 O11 104.4(9) . 3 ?
Cu2 OW8 OW7 107.2(7) 1_556 2_565 ?
O11 OW8 OW7 105.8(6) . 2_565 ?
O11 OW8 OW7 105.8(6) 3 2_565 ?
Cu2 OW8 OH5 41.0(3) 1_556 1_556 ?
O11 OW8 OH5 78.1(4) . 1_556 ?
O11 OW8 OH5 116.3(6) 3 1_556 ?
OW7 OW8 OH5 135.5(6) 2_565 1_556 ?
Cu2 OW8 OH5 41.0(3) 1_556 3_556 ?
O11 OW8 OH5 116.3(6) . 3_556 ?
O11 OW8 OH5 78.1(4) 3 3_556 ?
OW7 OW8 OH5 135.5(6) 2_565 3_556 ?
OH5 OW8 OH5 48.5(4) 1_556 3_556 ?
Cu2 OW8 OH6 37.4(3) 1_556 3_556 ?
O11 OW8 OH6 149.9(6) . 3_556 ?
O11 OW8 OH6 102.7(4) 3 3_556 ?
OW7 OW8 OH6 78.8(5) 2_565 3_556 ?
OH5 OW8 OH6 78.4(5) 1_556 3_556 ?
OH5 OW8 OH6 57.5(4) 3_556 3_556 ?
Cu2 OW8 OH6 37.4(3) 1_556 1_556 ?
O11 OW8 OH6 102.7(4) . 1_556 ?
O11 OW8 OH6 149.9(6) 3 1_556 ?
OW7 OW8 OH6 78.8(5) 2_565 1_556 ?
OH5 OW8 OH6 57.5(4) 1_556 1_556 ?
OH5 OW8 OH6 78.4(5) 3_556 1_556 ?
OH6 OW8 OH6 48.2(4) 3_556 1_556 ?
Cu2 OW8 Cu1 58.9(4) 1_556 1_566 ?
O11 OW8 Cu1 82.4(5) . 1_566 ?
O11 OW8 Cu1 82.4(5) 3 1_566 ?
OW7 OW8 Cu1 166.2(8) 2_565 1_566 ?
OH5 OW8 Cu1 34.1(2) 1_556 1_566 ?
OH5 OW8 Cu1 34.1(2) 3_556 1_566 ?
OH6 OW8 Cu1 88.6(5) 3_556 1_566 ?
OH6 OW8 Cu1 88.6(5) 1_556 1_566 ?
Cu2 OW8 OW7 126.5(6) 1_556 2_575 ?
O11 OW8 OW7 52.9(5) . 2_575 ?
O11 OW8 OW7 52.9(5) 3 2_575 ?
OW7 OW8 OW7 126.3(8) 2_565 2_575 ?
OH5 OW8 OW7 92.1(4) 1_556 2_575 ?
OH5 OW8 OW7 92.1(4) 3_556 2_575 ?
OH6 OW8 OW7 146.5(4) 3_556 2_575 ?
OH6 OW8 OW7 146.5(4) 1_556 2_575 ?
Cu1 OW8 OW7 67.6(4) 1_566 2_575 ?
Cu2 OW8 O9 78.2(4) 1_556 1_455 ?
O11 OW8 O9 130.3(7) . 1_455 ?
O11 OW8 O9 38.5(3) 3 1_455 ?
OW7 OW8 O9 114.7(3) 2_565 1_455 ?
OH5 OW8 O9 91.4(5) 1_556 1_455 ?
OH5 OW8 O9 44.1(3) 3_556 1_455 ?
OH6 OW8 O9 68.7(3) 3_556 1_455 ?
OH6 OW8 O9 112.0(5) 1_556 1_455 ?
Cu1 OW8 O9 64.7(3) 1_566 1_455 ?
OW7 OW8 O9 79.7(4) 2_575 1_455 ?
Cu2 OW8 O9 78.2(4) 1_556 . ?
O11 OW8 O9 38.5(3) . . ?
O11 OW8 O9 130.3(7) 3 . ?
OW7 OW8 O9 114.7(3) 2_565 . ?
OH5 OW8 O9 44.1(3) 1_556 . ?
OH5 OW8 O9 91.4(5) 3_556 . ?
OH6 OW8 O9 112.0(5) 3_556 . ?
OH6 OW8 O9 68.7(3) 1_556 . ?
Cu1 OW8 O9 64.7(3) 1_566 . ?
OW7 OW8 O9 79.7(4) 2_575 . ?
O9 OW8 O9 129.4(6) 1_455 . ?
S O9 O11 35.6(5) . 3_655 ?
S O9 O11 35.6(5) . . ?
O11 O9 O11 59.9(11) 3_655 . ?
S O9 O10 34.2(6) . 1_565 ?
O11 O9 O10 59.7(6) 3_655 1_565 ?
O11 O9 O10 59.7(6) . 1_565 ?
S O9 OH5 123.8(4) . 3_656 ?
O11 O9 OH5 96.4(5) 3_655 3_656 ?
O11 O9 OH5 156.3(7) . 3_656 ?
O10 O9 OH5 110.1(5) 1_565 3_656 ?
S O9 OH5 123.8(4) . 1_556 ?
O11 O9 OH5 156.3(7) 3_655 1_556 ?
O11 O9 OH5 96.4(5) . 1_556 ?
O10 O9 OH5 110.1(5) 1_565 1_556 ?
OH5 O9 OH5 107.3(6) 3_656 1_556 ?
S O9 OH1 149.7(9) . 1_556 ?
O11 O9 OH1 148.5(6) 3_655 1_556 ?
O11 O9 OH1 148.5(6) . 1_556 ?
O10 O9 OH1 115.5(7) 1_565 1_556 ?
OH5 O9 OH1 54.3(3) 3_656 1_556 ?
OH5 O9 OH1 54.3(3) 1_556 1_556 ?
S O9 OH6 85.4(6) . 3_666 ?
O11 O9 OH6 83.3(7) 3_655 3_666 ?
O11 O9 OH6 117.8(7) . 3_666 ?
O10 O9 OH6 58.6(4) 1_565 3_666 ?
OH5 O9 OH6 53.7(3) 3_656 3_666 ?
OH5 O9 OH6 110.4(5) 1_556 3_666 ?
OH1 O9 OH6 70.3(3) 1_556 3_666 ?
S O9 OH6 85.4(6) . 1_566 ?
O11 O9 OH6 117.8(7) 3_655 1_566 ?
O11 O9 OH6 83.3(7) . 1_566 ?
O10 O9 OH6 58.6(4) 1_565 1_566 ?
OH5 O9 OH6 110.4(5) 3_656 1_566 ?
OH5 O9 OH6 53.7(3) 1_556 1_566 ?
OH1 O9 OH6 70.3(3) 1_556 1_566 ?
OH6 O9 OH6 71.4(4) 3_666 1_566 ?
S O9 OW8 83.8(5) . . ?
O11 O9 OW8 103.9(8) 3_655 . ?
O11 O9 OW8 48.5(5) . . ?
O10 O9 OW8 98.2(4) 1_565 . ?
OH5 O9 OW8 150.8(6) 3_656 . ?
OH5 O9 OW8 54.3(3) 1_556 . ?
OH1 O9 OW8 107.5(4) 1_556 . ?
OH6 O9 OW8 148.5(5) 3_666 . ?
OH6 O9 OW8 78.3(3) 1_566 . ?
S O9 OW8 83.8(5) . 1_655 ?
O11 O9 OW8 48.5(5) 3_655 1_655 ?
O11 O9 OW8 103.9(8) . 1_655 ?
O10 O9 OW8 98.2(4) 1_565 1_655 ?
OH5 O9 OW8 54.3(3) 3_656 1_655 ?
OH5 O9 OW8 150.8(6) 1_556 1_655 ?
OH1 O9 OW8 107.5(4) 1_556 1_655 ?
OH6 O9 OW8 78.3(3) 3_666 1_655 ?
OH6 O9 OW8 148.5(5) 1_566 1_655 ?
OW8 O9 OW8 129.4(6) . 1_655 ?
S O9 Cu4 150.0(4) . 3_656 ?
O11 O9 Cu4 123.5(5) 3_655 3_656 ?
O11 O9 Cu4 174.2(6) . 3_656 ?
O10 O9 Cu4 125.8(6) 1_565 3_656 ?
OH5 O9 Cu4 27.6(2) 3_656 3_656 ?
OH5 O9 Cu4 80.0(4) 1_556 3_656 ?
OH1 O9 Cu4 30.08(14) 1_556 3_656 ?
OH6 O9 Cu4 67.9(2) 3_666 3_656 ?
OH6 O9 Cu4 98.0(4) 1_566 3_656 ?
OW8 O9 Cu4 126.2(5) . 3_656 ?
OW8 O9 Cu4 77.8(3) 1_655 3_656 ?
S O10 O11 35.1(5) 1_545 1_545 ?
S O10 O11 35.1(5) 1_545 3_645 ?
O11 O10 O11 59.6(11) 1_545 3_645 ?
S O10 O9 34.3(5) 1_545 1_545 ?
O11 O10 O9 59.1(5) 1_545 1_545 ?
O11 O10 O9 59.1(5) 3_645 1_545 ?
S O10 OW14 118.7(9) 1_545 2_565 ?
O11 O10 OW14 98.0(7) 1_545 2_565 ?
O11 O10 OW14 98.0(7) 3_645 2_565 ?
O9 O10 OW14 153.0(8) 1_545 2_565 ?
S O10 OH6 105.2(6) 1_545 3_656 ?
O11 O10 OH6 138.5(6) 1_545 3_656 ?
O11 O10 OH6 94.6(6) 3_645 3_656 ?
O9 O10 OH6 80.0(5) 1_545 3_656 ?
OW14 O10 OH6 118.8(4) 2_565 3_656 ?
S O10 OH6 105.2(6) 1_545 1_556 ?
O11 O10 OH6 94.6(6) 1_545 1_556 ?
O11 O10 OH6 138.5(6) 3_645 1_556 ?
O9 O10 OH6 80.0(5) 1_545 1_556 ?
OW14 O10 OH6 118.8(4) 2_565 1_556 ?
OH6 O10 OH6 84.6(5) 3_656 1_556 ?
S O10 OW7 89.9(4) 1_545 2_565 ?
O11 O10 OW7 55.2(5) 1_545 2_565 ?
O11 O10 OW7 110.3(7) 3_645 2_565 ?
O9 O10 OW7 102.4(4) 1_545 2_565 ?
OW14 O10 OW7 70.4(4) 2_565 2_565 ?
OH6 O10 OW7 152.5(5) 3_656 2_565 ?
OH6 O10 OW7 69.1(3) 1_556 2_565 ?
S O10 OW7 89.9(4) 1_545 2_665 ?
O11 O10 OW7 110.3(7) 1_545 2_665 ?
O11 O10 OW7 55.2(5) 3_645 2_665 ?
O9 O10 OW7 102.4(4) 1_545 2_665 ?
OW14 O10 OW7 70.4(4) 2_565 2_665 ?
OH6 O10 OW7 69.1(3) 3_656 2_665 ?
OH6 O10 OW7 152.5(5) 1_556 2_665 ?
OW7 O10 OW7 135.0(7) 2_565 2_665 ?
S O10 O9 169.3(9) 1_545 . ?
O11 O10 O9 149.0(5) 1_545 . ?
O11 O10 O9 149.0(5) 3_645 . ?
O9 O10 O9 135.0(8) 1_545 . ?
OW14 O10 O9 72.0(4) 2_565 . ?
OH6 O10 O9 67.4(3) 3_656 . ?
OH6 O10 O9 67.4(3) 1_556 . ?
OW7 O10 O9 94.1(3) 2_565 . ?
OW7 O10 O9 94.1(3) 2_665 . ?
S O10 OW13 107.4(8) 1_545 1_556 ?
O11 O10 OW13 121.3(6) 1_545 1_556 ?
O11 O10 OW13 121.3(6) 3_645 1_556 ?
O9 O10 OW13 73.1(6) 1_545 1_556 ?
OW14 O10 OW13 134.0(5) 2_565 1_556 ?
OH6 O10 OW13 42.4(3) 3_656 1_556 ?
OH6 O10 OW13 42.4(3) 1_556 1_556 ?
OW7 O10 OW13 111.5(4) 2_565 1_556 ?
OW7 O10 OW13 111.5(4) 2_665 1_556 ?
O9 O10 OW13 62.0(4) . 1_556 ?
S O10 OH5 60.9(5) 1_545 3_646 ?
O11 O10 OH5 93.6(5) 1_545 3_646 ?
O11 O10 OH5 63.3(5) 3_645 3_646 ?
O9 O10 OH5 36.9(3) 1_545 3_646 ?
OW14 O10 OH5 148.48(19) 2_565 3_646 ?
OH6 O10 OH5 44.9(2) 3_656 3_646 ?
OH6 O10 OH5 89.2(4) 1_556 3_646 ?
OW7 O10 OH5 138.2(4) 2_565 3_646 ?
OW7 O10 OH5 78.1(3) 2_665 3_646 ?
O9 O10 OH5 110.3(4) . 3_646 ?
OW13 O10 OH5 58.1(3) 1_556 3_646 ?
S O11 O11 35.5(9) . 3_655 ?
S O11 O9 35.9(4) . . ?
O11 O11 O9 60.0(5) 3_655 . ?
S O11 O10 35.3(5) . 1_565 ?
O11 O11 O10 60.2(6) 3_655 1_565 ?
O9 O11 O10 61.2(6) . 1_565 ?
S O11 OW8 128.4(9) . . ?
O11 O11 OW8 142.2(5) 3_655 . ?
O9 O11 OW8 93.0(7) . . ?
O10 O11 OW8 132.2(9) 1_565 . ?
S O11 OH4 136.1(10) . 2_565 ?
O11 O11 OH4 108.8(5) 3_655 2_565 ?
O9 O11 OH4 168.5(10) . 2_565 ?
O10 O11 OH4 117.2(7) 1_565 2_565 ?
OW8 O11 OH4 95.5(6) . 2_565 ?
S O11 OW7 119.9(10) . 2_575 ?
O11 O11 OW7 137.3(4) 3_655 2_575 ?
O9 O11 OW7 126.0(10) . 2_575 ?
O10 O11 OW7 85.1(7) 1_565 2_575 ?
OW8 O11 OW7 79.3(6) . 2_575 ?
OH4 O11 OW7 63.5(5) 2_565 2_575 ?
S O11 OW14 98.4(10) . 2_565 ?
O11 O11 OW14 67.5(3) 3_655 2_565 ?
O9 O11 OW14 96.0(7) . 2_565 ?
O10 O11 OW14 127.6(8) 1_565 2_565 ?
OW8 O11 OW14 92.0(6) . 2_565 ?
OH4 O11 OW14 76.0(5) 2_565 2_565 ?
OW7 O11 OW14 137.2(6) 2_575 2_565 ?
S O11 OH5 76.0(7) . 1_556 ?
O11 O11 OH5 104.9(3) 3_655 1_556 ?
O9 O11 OH5 44.9(4) . 1_556 ?
O10 O11 OH5 82.3(6) 1_565 1_556 ?
OW8 O11 OH5 54.2(5) . 1_556 ?
OH4 O11 OH5 146.1(7) 2_565 1_556 ?
OW7 O11 OH5 93.2(7) 2_575 1_556 ?
OW14 O11 OH5 115.4(5) 2_565 1_556 ?
S O11 OW14 71.5(6) . 2_575 ?
O11 O11 OW14 72.3(3) 3_655 2_575 ?
O9 O11 OW14 104.7(6) . 2_575 ?
O10 O11 OW14 44.8(5) 1_565 2_575 ?
OW8 O11 OW14 144.4(7) . 2_575 ?
OH4 O11 OW14 72.5(4) 2_565 2_575 ?
OW7 O11 OW14 65.3(4) 2_575 2_575 ?
OW14 O11 OW14 116.0(6) 2_565 2_575 ?
OH5 O11 OW14 121.9(5) 1_556 2_575 ?
S O11 Cu3 133.9(8) . 2_575 ?
O11 O11 Cu3 125.2(3) 3_655 2_575 ?
O9 O11 Cu3 158.4(9) . 2_575 ?
O10 O11 Cu3 101.6(6) 1_565 2_575 ?
OW8 O11 Cu3 90.0(5) . 2_575 ?
OH4 O11 Cu3 29.7(2) 2_565 2_575 ?
OW7 O11 Cu3 34.0(4) 2_575 2_575 ?
OW14 O11 Cu3 105.3(5) 2_565 2_575 ?
OH5 O11 Cu3 124.6(6) 1_556 2_575 ?
OW14 O11 Cu3 62.7(3) 2_575 2_575 ?
S O11 Cu5 160.0(12) . 2_565 ?
O11 O11 Cu5 125.1(3) 3_655 2_565 ?
O9 O11 Cu5 154.7(7) . 2_565 ?
O10 O11 Cu5 144.1(6) 1_565 2_565 ?
OW8 O11 Cu5 68.9(4) . 2_565 ?
OH4 O11 Cu5 28.5(2) 2_565 2_565 ?
OW7 O11 Cu5 69.5(4) 2_575 2_565 ?
OW14 O11 Cu5 68.3(3) 2_565 2_565 ?
OH5 O11 Cu5 122.7(5) 1_556 2_565 ?
OW14 O11 Cu5 100.2(4) 2_575 2_565 ?
Cu3 O11 Cu5 44.02(14) 2_575 2_565 ?
Cu1 OW12 OH4 128.8(3) . . ?
Cu1 OW12 OH4 128.8(3) . 3 ?
OH4 OW12 OH4 102.2(5) . 3 ?
Cu1 OW12 OH2 81.2(5) . . ?
OH4 OW12 OH2 93.2(4) . . ?
OH4 OW12 OH2 93.2(4) 3 . ?
Cu1 OW12 Cu4 74.4(3) . 3_545 ?
OH4 OW12 Cu4 131.2(5) . 3_545 ?
OH4 OW12 Cu4 74.9(2) 3 3_545 ?
OH2 OW12 Cu4 135.3(3) . 3_545 ?
Cu1 OW12 Cu4 74.4(3) . 1_545 ?
OH4 OW12 Cu4 74.9(2) . 1_545 ?
OH4 OW12 Cu4 131.2(5) 3 1_545 ?
OH2 OW12 Cu4 135.3(3) . 1_545 ?
Cu4 OW12 Cu4 72.3(3) 3_545 1_545 ?
Cu1 OW12 OH5 37.6(2) . 3_545 ?
OH4 OW12 OH5 145.3(4) . 3_545 ?
OH4 OW12 OH5 102.0(3) 3 3_545 ?
OH2 OW12 OH5 109.8(5) . 3_545 ?
Cu4 OW12 OH5 36.84(19) 3_545 3_545 ?
Cu4 OW12 OH5 70.5(3) 1_545 3_545 ?
Cu1 OW12 OH5 37.6(2) . 1_545 ?
OH4 OW12 OH5 102.0(3) . 1_545 ?
OH4 OW12 OH5 145.3(4) 3 1_545 ?
OH2 OW12 OH5 109.8(5) . 1_545 ?
Cu4 OW12 OH5 70.5(3) 3_545 1_545 ?
Cu4 OW12 OH5 36.84(19) 1_545 1_545 ?
OH5 OW12 OH5 46.5(3) 3_545 1_545 ?
Cu1 OW12 OH2 73.8(4) . 1_545 ?
OH4 OW12 OH2 102.3(4) . 1_545 ?
OH4 OW12 OH2 102.3(4) 3 1_545 ?
OH2 OW12 OH2 155.0(7) . 1_545 ?
Cu4 OW12 OH2 36.28(16) 3_545 1_545 ?
Cu4 OW12 OH2 36.28(16) 1_545 1_545 ?
OH5 OW12 OH2 48.2(3) 3_545 1_545 ?
OH5 OW12 OH2 48.2(3) 1_545 1_545 ?
Cu1 OW12 OH6 34.8(2) . 3 ?
OH4 OW12 OH6 143.1(4) . 3 ?
OH4 OW12 OH6 101.3(3) 3 3 ?
OH2 OW12 OH6 57.4(4) . 3 ?
Cu4 OW12 OH6 82.4(3) 3_545 3 ?
Cu4 OW12 OH6 109.0(4) 1_545 3 ?
OH5 OW12 OH6 52.4(2) 3_545 3 ?
OH5 OW12 OH6 72.4(3) 1_545 3 ?
OH2 OW12 OH6 100.0(4) 1_545 3 ?
Cu1 OW12 OH6 34.8(2) . . ?
OH4 OW12 OH6 101.3(3) . . ?
OH4 OW12 OH6 143.1(4) 3 . ?
OH2 OW12 OH6 57.4(4) . . ?
Cu4 OW12 OH6 109.0(4) 3_545 . ?
Cu4 OW12 OH6 82.4(3) 1_545 . ?
OH5 OW12 OH6 72.4(3) 3_545 . ?
OH5 OW12 OH6 52.4(2) 1_545 . ?
OH2 OW12 OH6 100.0(4) 1_545 . ?
OH6 OW12 OH6 45.7(3) 3 . ?
Cu1 OW12 OH1 79.6(3) . 1_445 ?
OH4 OW12 OH1 147.5(5) . 1_445 ?
OH4 OW12 OH1 53.9(3) 3 1_445 ?
OH2 OW12 OH1 108.4(3) . 1_445 ?
Cu4 OW12 OH1 31.18(15) 3_545 1_445 ?
Cu4 OW12 OH1 103.3(4) 1_545 1_445 ?
OH5 OW12 OH1 48.1(3) 3_545 1_445 ?
OH5 OW12 OH1 93.4(4) 1_545 1_445 ?
OH2 OW12 OH1 67.5(2) 1_545 1_445 ?
OH6 OW12 OH1 68.9(3) 3 1_445 ?
OH6 OW12 OH1 110.7(4) . 1_445 ?
Cu5 OW13 OH6 129.8(3) . 3_655 ?
Cu5 OW13 OH6 129.8(3) . . ?
OH6 OW13 OH6 100.3(5) 3_655 . ?
Cu5 OW13 OH1 82.6(5) . 1_545 ?
OH6 OW13 OH1 93.6(4) 3_655 1_545 ?
OH6 OW13 OH1 93.6(4) . 1_545 ?
Cu5 OW13 Cu4 74.4(3) . . ?
OH6 OW13 Cu4 129.9(5) 3_655 . ?
OH6 OW13 Cu4 74.5(2) . . ?
OH1 OW13 Cu4 135.9(4) 1_545 . ?
Cu5 OW13 Cu4 74.4(3) . 3_655 ?
OH6 OW13 Cu4 74.5(2) 3_655 3_655 ?
OH6 OW13 Cu4 129.9(5) . 3_655 ?
OH1 OW13 Cu4 135.9(4) 1_545 3_655 ?
Cu4 OW13 Cu4 72.7(3) . 3_655 ?
Cu5 OW13 OH1 73.9(4) . . ?
OH6 OW13 OH1 101.3(4) 3_655 . ?
OH6 OW13 OH1 101.3(4) . . ?
OH1 OW13 OH1 156.6(7) 1_545 . ?
Cu4 OW13 OH1 36.50(15) . . ?
Cu4 OW13 OH1 36.50(15) 3_655 . ?
Cu5 OW13 OH3 37.5(2) . 3_655 ?
OH6 OW13 OH3 102.3(3) 3_655 3_655 ?
OH6 OW13 OH3 145.3(4) . 3_655 ?
OH1 OW13 OH3 110.9(5) 1_545 3_655 ?
Cu4 OW13 OH3 70.9(3) . 3_655 ?
Cu4 OW13 OH3 36.95(18) 3_655 3_655 ?
OH1 OW13 OH3 48.5(3) . 3_655 ?
Cu5 OW13 OH3 37.5(2) . . ?
OH6 OW13 OH3 145.3(4) 3_655 . ?
OH6 OW13 OH3 102.3(3) . . ?
OH1 OW13 OH3 110.9(5) 1_545 . ?
Cu4 OW13 OH3 36.95(18) . . ?
Cu4 OW13 OH3 70.9(3) 3_655 . ?
OH1 OW13 OH3 48.5(3) . . ?
OH3 OW13 OH3 46.8(3) 3_655 . ?
Cu5 OW13 OH4 35.4(2) . . ?
OH6 OW13 OH4 144.8(4) 3_655 . ?
OH6 OW13 OH4 102.2(3) . . ?
OH1 OW13 OH4 58.3(4) 1_545 . ?
Cu4 OW13 OH4 82.5(3) . . ?
Cu4 OW13 OH4 109.7(4) 3_655 . ?
OH1 OW13 OH4 100.5(4) . . ?
OH3 OW13 OH4 72.9(3) 3_655 . ?
OH3 OW13 OH4 52.6(2) . . ?
Cu5 OW13 OH4 35.4(2) . 3_655 ?
OH6 OW13 OH4 102.2(3) 3_655 3_655 ?
OH6 OW13 OH4 144.8(4) . 3_655 ?
OH1 OW13 OH4 58.3(4) 1_545 3_655 ?
Cu4 OW13 OH4 109.7(4) . 3_655 ?
Cu4 OW13 OH4 82.5(3) 3_655 3_655 ?
OH1 OW13 OH4 100.5(4) . 3_655 ?
OH3 OW13 OH4 52.6(2) 3_655 3_655 ?
OH3 OW13 OH4 72.9(3) . 3_655 ?
OH4 OW13 OH4 46.5(3) . 3_655 ?
Cu5 OW13 OH2 80.0(3) . . ?
OH6 OW13 OH2 145.7(5) 3_655 . ?
OH6 OW13 OH2 53.9(3) . . ?
OH1 OW13 OH2 108.7(3) 1_545 . ?
Cu4 OW13 OH2 31.13(15) . . ?
Cu4 OW13 OH2 103.7(4) 3_655 . ?
OH1 OW13 OH2 67.6(2) . . ?
OH3 OW13 OH2 94.0(4) 3_655 . ?
OH3 OW13 OH2 48.4(3) . . ?
OH4 OW13 OH2 69.0(3) . . ?
OH4 OW13 OH2 111.7(4) 3_655 . ?
OH3 OW14 OH3 101.8(5) . 3 ?
OH3 OW14 O10 118.3(4) . 2_564 ?
OH3 OW14 O10 118.3(4) 3 2_564 ?
OH3 OW14 O11 129.5(6) . 4_464 ?
OH3 OW14 O11 92.4(3) 3 4_464 ?
O10 OW14 O11 95.3(5) 2_564 4_464 ?
OH3 OW14 O11 92.4(3) . 2_564 ?
OH3 OW14 O11 129.5(6) 3 2_564 ?
O10 OW14 O11 95.3(5) 2_564 2_564 ?
O11 OW14 O11 44.9(6) 4_464 2_564 ?
OH3 OW14 S 115.3(3) . 2_564 ?
OH3 OW14 S 115.3(3) 3 2_564 ?
O10 OW14 S 88.6(5) 2_564 2_564 ?
O11 OW14 S 23.5(3) 4_464 2_564 ?
O11 OW14 S 23.5(3) 2_564 2_564 ?
OH3 OW14 OH2 51.6(3) . . ?
OH3 OW14 OH2 51.6(3) 3 . ?
O10 OW14 OH2 148.2(6) 2_564 . ?
O11 OW14 OH2 114.0(5) 4_464 . ?
O11 OW14 OH2 114.0(5) 2_564 . ?
S OW14 OH2 123.1(4) 2_564 . ?
OH3 OW14 OH4 106.0(4) . 3 ?
OH3 OW14 OH4 52.1(2) 3 3 ?
O10 OW14 OH4 135.4(4) 2_564 3 ?
O11 OW14 OH4 48.9(3) 4_464 3 ?
O11 OW14 OH4 77.4(5) 2_564 3 ?
S OW14 OH4 67.2(3) 2_564 3 ?
OH2 OW14 OH4 66.9(3) . 3 ?
OH3 OW14 OH4 52.1(2) . . ?
OH3 OW14 OH4 106.0(4) 3 . ?
O10 OW14 OH4 135.4(4) 2_564 . ?
O11 OW14 OH4 77.4(5) 4_464 . ?
O11 OW14 OH4 48.9(3) 2_564 . ?
S OW14 OH4 67.2(3) 2_564 . ?
OH2 OW14 OH4 66.9(3) . . ?
OH4 OW14 OH4 70.0(4) 3 . ?
OH3 OW14 S 107.5(3) . 2_574 ?
OH3 OW14 S 107.5(3) 3 2_574 ?
O10 OW14 S 20.2(3) 2_564 2_574 ?
O11 OW14 S 113.8(5) 4_464 2_574 ?
O11 OW14 S 113.8(5) 2_564 2_574 ?
S OW14 S 108.9(4) 2_564 2_574 ?
OH2 OW14 S 128.0(4) . 2_574 ?
OH4 OW14 S 143.9(2) 3 2_574 ?
OH4 OW14 S 143.9(2) . 2_574 ?
OH3 OW14 OW7 144.3(6) . 1_455 ?
OH3 OW14 OW7 54.3(3) 3 1_455 ?
O10 OW14 OW7 66.4(3) 2_564 1_455 ?
O11 OW14 OW7 81.9(4) 4_464 1_455 ?
O11 OW14 OW7 123.1(5) 2_564 1_455 ?
S OW14 OW7 99.8(3) 2_564 1_455 ?
OH2 OW14 OW7 104.2(3) . 1_455 ?
OH4 OW14 OW7 80.9(3) 3 1_455 ?
OH4 OW14 OW7 150.8(4) . 1_455 ?
S OW14 OW7 64.1(3) 2_574 1_455 ?
OH3 OW14 OW7 54.3(3) . . ?
OH3 OW14 OW7 144.3(6) 3 . ?
O10 OW14 OW7 66.4(3) 2_564 . ?
O11 OW14 OW7 123.1(5) 4_464 . ?
O11 OW14 OW7 81.9(4) 2_564 . ?
S OW14 OW7 99.8(3) 2_564 . ?
OH2 OW14 OW7 104.2(3) . . ?
OH4 OW14 OW7 150.8(4) 3 . ?
OH4 OW14 OW7 80.9(3) . . ?
S OW14 OW7 64.1(3) 2_574 . ?
OW7 OW14 OW7 128.0(6) 1_455 . ?
 
_refine_diff_density_max    6.189
_refine_diff_density_min   -1.375
_refine_diff_density_rms    0.328



