#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/69/2226932.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226932
loop_
_publ_author_name
'Yang, Hui-Fu'
'Xu, Shi-Hai'
_publ_section_title
;
 catena-Poly[[[tetraaquaerbium(III)]-μ-oxalato-κ⁴O¹,O²:O^1'^,O^2'^]
 [bromidobis(pyrazine-2-carboxylato-κ²N¹,O)cuprate(II)]
 tetrahydrate]
;
_journal_coeditor_code           HY2323
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m874
_journal_page_last               m875
_journal_paper_doi               10.1107/S1600536810025274
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Er (C2 O4) (H2 O)4] [Cu Br (C5 H3 N2 O2)2], 4H2 O'
_chemical_formula_moiety
'C2 H8 Er O8 +, C10 H6 Br Cu N4 O4 -, 4(H2 O)'
_chemical_formula_sum            'C12 H22 Br Cu Er N4 O16'
_chemical_formula_weight         789.05
_chemical_name_systematic
;
catena-Poly[[[tetraaquaerbium(III)]-μ-oxalato-
κ⁴O¹,O²:O^1'^,O^2'^]
[bromidobis(pyrazine-2-carboxylato-κ²N¹,O)cuprate(II)]
tetrahydrate]
;
_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                96.8720(10)
_cell_angle_beta                 99.4190(10)
_cell_angle_gamma                99.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   8.6678(3)
_cell_length_b                   10.2623(4)
_cell_length_c                   13.8748(2)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.82
_cell_volume                     1186.10(6)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scan'
_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  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14850
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.177
_exptl_absorpt_correction_T_max  0.324
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.878
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0399P)²+0.5356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                4480
_reflns_number_total             5260
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2323.cif
_cod_data_source_block           I
_cod_database_code               2226932
_cod_database_fobs_code          2226932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Er Er1 0.242464(16) 0.750762(12) 0.496898(10) 0.02163(6) Uani d . 1 . .
Br Br1 0.63182(5) 0.80237(4) -0.05645(3) 0.04494(11) Uani d . 1 . .
Cu Cu1 0.86112(6) 0.70254(4) 0.05289(3) 0.03103(11) Uani d . 1 . .
O O1 0.8075(3) 0.5245(2) -0.02710(18) 0.0358(6) Uani d . 1 . .
O O2 0.8561(4) 0.4105(3) -0.1609(2) 0.0546(8) Uani d . 1 . .
O O3 0.9505(3) 0.8638(2) 0.14745(18) 0.0371(6) Uani d . 1 . .
O O4 0.9256(4) 0.9694(3) 0.29159(19) 0.0465(7) Uani d . 1 . .
O O5 0.5154(3) 0.8333(2) 0.49529(17) 0.0275(5) Uani d . 1 . .
O O6 0.7024(3) 1.0134(2) 0.49841(18) 0.0288(5) Uani d . 1 . .
O O7 0.0196(3) 0.5961(2) 0.40579(16) 0.0305(6) Uani d . 1 . .
O O8 -0.1564(3) 0.4115(2) 0.40878(17) 0.0310(6) Uani d . 1 . .
N N1 1.0142(3) 0.7379(3) -0.03731(19) 0.0270(6) Uani d . 1 . .
N N2 1.1892(4) 0.7526(3) -0.1867(2) 0.0360(7) Uani d . 1 . .
N N3 0.7441(4) 0.6513(3) 0.1585(2) 0.0289(6) Uani d . 1 . .
N N4 0.5947(4) 0.6246(3) 0.3185(2) 0.0413(8) Uani d . 1 . .
C C1 0.8766(5) 0.5131(3) -0.1011(2) 0.0320(8) Uani d . 1 . .
C C2 0.9942(4) 0.6345(3) -0.1109(2) 0.0271(7) Uani d . 1 . .
C C3 1.0800(4) 0.6438(4) -0.1856(3) 0.0326(8) Uani d . 1 . .
H H3 1.0617 0.5725 -0.2369 0.039 Uiso calc R 1 . .
C C4 1.2098(5) 0.8521(4) -0.1124(3) 0.0358(9) Uani d . 1 . .
H H4 1.2867 0.9281 -0.1101 0.043 Uiso calc R 1 . .
C C5 1.1210(4) 0.8469(3) -0.0382(3) 0.0317(8) Uani d . 1 . .
H H5 1.1361 0.9199 0.0113 0.038 Uiso calc R 1 . .
C C6 0.8932(4) 0.8711(3) 0.2268(3) 0.0310(8) Uani d . 1 . .
C C7 0.7757(4) 0.7492(3) 0.2364(2) 0.0282(7) Uani d . 1 . .
C C8 0.6999(5) 0.7350(4) 0.3157(3) 0.0353(8) Uani d . 1 . .
H H8 0.7226 0.8043 0.3687 0.042 Uiso calc R 1 . .
C C9 0.5669(5) 0.5284(4) 0.2412(3) 0.0433(10) Uani d . 1 . .
H H9 0.4962 0.4495 0.2417 0.052 Uiso calc R 1 . .
C C10 0.6391(5) 0.5408(4) 0.1601(3) 0.0384(9) Uani d . 1 . .
H H10 0.6144 0.4720 0.1067 0.046 Uiso calc R 1 . .
C C11 0.5638(4) 0.9558(3) 0.4983(2) 0.0228(7) Uani d . 1 . .
C C12 -0.0399(4) 0.5024(3) 0.4461(2) 0.0241(7) Uani d . 1 . .
O O1W 0.3563(3) 0.8151(3) 0.66122(17) 0.0430(7) Uani d D 1 . .
H H1W 0.4129 0.8882 0.6845 0.064 Uiso d RD 1 . .
H H2W 0.3144 0.7877 0.7057 0.064 Uiso d RD 1 . .
O O2W 0.0271(3) 0.8392(2) 0.5368(2) 0.0409(7) Uani d D 1 . .
H H3W 0.0474 0.9082 0.5768 0.061 Uiso d RD 1 . .
H H4W -0.0580 0.7965 0.5443 0.061 Uiso d RD 1 . .
O O3W 0.2166(3) 0.7760(2) 0.33238(17) 0.0375(6) Uani d D 1 . .
H H5W 0.1866 0.7138 0.2865 0.056 Uiso d RD 1 . .
H H6W 0.2701 0.8366 0.3118 0.056 Uiso d RD 1 . .
O O4W 0.3673(3) 0.5775(2) 0.4469(2) 0.0384(6) Uani d D 1 . .
H H7W 0.3347 0.4964 0.4398 0.058 Uiso d RD 1 . .
H H8W 0.4410 0.5907 0.4168 0.058 Uiso d RD 1 . .
O O5W 0.5945(3) 0.0292(3) 0.7338(2) 0.0478(7) Uani d D 1 . .
H H9W 0.5749 0.0653 0.7851 0.072 Uiso d RD 1 . .
H H10W 0.6603 -0.0171 0.7494 0.072 Uiso d RD 1 . .
O O6W 0.8142(4) 0.8544(3) 0.7569(2) 0.0604(9) Uani d D 1 . .
H H12W 0.8929 0.9105 0.7552 0.091 Uiso d RD 1 . .
H H11W 0.8110 0.8507 0.8152 0.091 Uiso d RD 1 . .
O O7W 0.7480(3) 0.6941(2) 0.5762(2) 0.0387(6) Uani d D 1 . .
H H13W 0.6919 0.7345 0.5421 0.058 Uiso d RD 1 . .
H H14W 0.7622 0.7313 0.6336 0.058 Uiso d RD 1 . .
O O8W 0.5890(4) 0.2199(3) 0.8812(2) 0.0631(9) Uani d D 1 . .
H H15W 0.6508 0.2917 0.8877 0.095 Uiso d RD 1 . .
H H16W 0.5431 0.2229 0.9284 0.095 Uiso d RD 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1W Er1 O3W . . 152.60(9) ?
O1W Er1 O2W . . 85.77(10) ?
O3W Er1 O2W . . 100.11(10) ?
O1W Er1 O4W . . 103.65(10) ?
O3W Er1 O4W . . 82.75(9) ?
O2W Er1 O4W . . 153.97(9) ?
O1W Er1 O8 . 2_566 68.99(8) ?
O3W Er1 O8 . 2_566 138.02(8) ?
O2W Er1 O8 . 2_566 83.33(9) ?
O4W Er1 O8 . 2_566 77.78(9) ?
O1W Er1 O7 . . 136.09(9) ?
O3W Er1 O7 . . 70.96(8) ?
O2W Er1 O7 . . 76.34(8) ?
O4W Er1 O7 . . 80.30(9) ?
O8 Er1 O7 2_566 . 69.32(8) ?
O1W Er1 O6 . 2_676 80.45(9) ?
O3W Er1 O6 . 2_676 76.48(8) ?
O2W Er1 O6 . 2_676 70.57(8) ?
O4W Er1 O6 . 2_676 134.44(9) ?
O8 Er1 O6 2_566 2_676 141.07(8) ?
O7 Er1 O6 . 2_676 127.85(8) ?
O1W Er1 O5 . . 75.95(9) ?
O3W Er1 O5 . . 81.80(9) ?
O2W Er1 O5 . . 136.79(8) ?
O4W Er1 O5 . . 69.22(8) ?
O8 Er1 O5 2_566 . 123.61(8) ?
O7 Er1 O5 . . 141.32(8) ?
O6 Er1 O5 2_676 . 67.99(7) ?
O3 Cu1 O1 . . 167.79(12) ?
O3 Cu1 N3 . . 83.39(11) ?
O1 Cu1 N3 . . 95.48(11) ?
O3 Cu1 N1 . . 95.47(11) ?
O1 Cu1 N1 . . 83.09(10) ?
N3 Cu1 N1 . . 167.97(12) ?
O3 Cu1 Br1 . . 97.11(8) ?
O1 Cu1 Br1 . . 95.08(8) ?
N3 Cu1 Br1 . . 98.49(9) ?
N1 Cu1 Br1 . . 93.53(8) ?
C1 O1 Cu1 . . 114.6(2) ?
C6 O3 Cu1 . . 115.0(2) ?
C11 O5 Er1 . . 119.8(2) ?
C11 O6 Er1 . 2_676 119.3(2) ?
C12 O7 Er1 . . 118.4(2) ?
C12 O8 Er1 . 2_566 119.3(2) ?
C5 N1 C2 . . 118.2(3) ?
C5 N1 Cu1 . . 130.1(2) ?
C2 N1 Cu1 . . 111.5(2) ?
C4 N2 C3 . . 116.7(3) ?
C10 N3 C7 . . 118.4(3) ?
C10 N3 Cu1 . . 129.9(2) ?
C7 N3 Cu1 . . 111.6(2) ?
C9 N4 C8 . . 116.8(3) ?
O2 C1 O1 . . 124.3(3) ?
O2 C1 C2 . . 119.9(3) ?
O1 C1 C2 . . 115.8(3) ?
N1 C2 C3 . . 120.4(3) ?
N1 C2 C1 . . 114.4(3) ?
C3 C2 C1 . . 125.1(3) ?
N2 C3 C2 . . 121.9(3) ?
N2 C3 H3 . . 119.1 ?
C2 C3 H3 . . 119.1 ?
N2 C4 C5 . . 122.4(3) ?
N2 C4 H4 . . 118.8 ?
C5 C4 H4 . . 118.8 ?
N1 C5 C4 . . 120.3(3) ?
N1 C5 H5 . . 119.9 ?
C4 C5 H5 . . 119.9 ?
O4 C6 O3 . . 124.5(3) ?
O4 C6 C7 . . 120.2(3) ?
O3 C6 C7 . . 115.3(3) ?
N3 C7 C8 . . 120.3(3) ?
N3 C7 C6 . . 114.6(3) ?
C8 C7 C6 . . 125.1(3) ?
N4 C8 C7 . . 121.9(3) ?
N4 C8 H8 . . 119.1 ?
C7 C8 H8 . . 119.1 ?
N4 C9 C10 . . 122.5(4) ?
N4 C9 H9 . . 118.7 ?
C10 C9 H9 . . 118.7 ?
N3 C10 C9 . . 120.0(3) ?
N3 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
O6 C11 O5 . . 127.1(3) ?
O6 C11 C11 . 2_676 117.2(3) ?
O5 C11 C11 . 2_676 115.8(4) ?
O7 C12 O8 . . 127.0(3) ?
O7 C12 C12 . 2_566 116.8(3) ?
O8 C12 C12 . 2_566 116.3(4) ?
Er1 O1W H1W . . 124.5 ?
Er1 O1W H2W . . 122.6 ?
H1W O1W H2W . . 106.9 ?
Er1 O2W H3W . . 116.9 ?
Er1 O2W H4W . . 126.3 ?
H3W O2W H4W . . 107.1 ?
Er1 O3W H5W . . 124.0 ?
Er1 O3W H6W . . 123.9 ?
H5W O3W H6W . . 107.0 ?
Er1 O4W H7W . . 129.1 ?
Er1 O4W H8W . . 120.7 ?
H7W O4W H8W . . 107.7 ?
H9W O5W H10W . . 107.1 ?
H12W O6W H11W . . 107.2 ?
H13W O7W H14W . . 107.4 ?
H15W O8W H16W . . 106.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Er1 O1W . 2.300(2) ?
Er1 O3W . 2.307(2) ?
Er1 O2W . 2.326(2) ?
Er1 O4W . 2.327(2) ?
Er1 O8 2_566 2.337(2) ?
Er1 O7 . 2.352(2) ?
Er1 O6 2_676 2.377(2) ?
Er1 O5 . 2.379(2) ?
Br1 Cu1 . 2.7158(7) ?
Cu1 O3 . 1.943(2) ?
Cu1 O1 . 1.961(2) ?
Cu1 N3 . 1.985(3) ?
Cu1 N1 . 1.987(3) ?
O1 C1 . 1.274(4) ?
O2 C1 . 1.228(4) ?
O3 C6 . 1.278(4) ?
O4 C6 . 1.229(4) ?
O5 C11 . 1.250(4) ?
O6 C11 . 1.245(4) ?
O6 Er1 2_676 2.377(2) ?
O7 C12 . 1.248(4) ?
O8 C12 . 1.246(4) ?
O8 Er1 2_566 2.337(2) ?
N1 C5 . 1.328(4) ?
N1 C2 . 1.349(4) ?
N2 C4 . 1.329(5) ?
N2 C3 . 1.340(5) ?
N3 C10 . 1.334(5) ?
N3 C7 . 1.342(4) ?
N4 C9 . 1.328(5) ?
N4 C8 . 1.337(5) ?
C1 C2 . 1.504(5) ?
C2 C3 . 1.375(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.384(5) ?
C4 H4 . 0.9300 ?
C5 H5 . 0.9300 ?
C6 C7 . 1.508(5) ?
C7 C8 . 1.382(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.383(5) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
C11 C11 2_676 1.547(6) ?
C12 C12 2_566 1.553(6) ?
O1W H1W . 0.8200 ?
O1W H2W . 0.8200 ?
O2W H3W . 0.8200 ?
O2W H4W . 0.8200 ?
O3W H5W . 0.8200 ?
O3W H6W . 0.8200 ?
O4W H7W . 0.8200 ?
O4W H8W . 0.8200 ?
O5W H9W . 0.8200 ?
O5W H10W . 0.8200 ?
O6W H12W . 0.8200 ?
O6W H11W . 0.8200 ?
O7W H13W . 0.8200 ?
O7W H14W . 0.8200 ?
O8W H15W . 0.8200 ?
O8W H16W . 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1W H1W O5W 1_565 0.82 1.92 2.712(3) 163 y
O1W H2W N2 1_456 0.82 2.01 2.823(4) 168 y
O2W H3W O4 2_676 0.82 2.04 2.825(3) 159 y
O2W H4W O7W 1_455 0.82 1.97 2.788(4) 174 y
O3W H5W O2 2_665 0.82 1.97 2.781(3) 167 y
O3W H6W O5W 2_666 0.82 1.89 2.710(4) 176 y
O4W H7W O7W 2_666 0.82 1.94 2.758(3) 178 y
O4W H8W N4 . 0.82 2.08 2.886(4) 169 y
O5W H9W O8W . 0.82 1.92 2.670(4) 152 y
O5W H10W O6W 1_545 0.82 2.03 2.835(4) 168 y
O6W H11W Br1 1_556 0.82 2.59 3.299(3) 146 y
O6W H12W O3 2_776 0.82 2.57 3.238(4) 139 y
O6W H12W O4 2_776 0.82 2.07 2.866(4) 164 y
O7W H13W O5 . 0.82 2.04 2.826(3) 161 y
O7W H14W O6W . 0.82 1.94 2.746(4) 167 y
O8W H15W O1 1_556 0.82 2.58 3.351(4) 157 y
O8W H15W O2 1_556 0.82 2.23 2.951(4) 147 y
O8W H16W Br1 2_666 0.82 2.53 3.337(3) 170 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O3 Cu1 O1 C1 . . . . -89.6(6) ?
N3 Cu1 O1 C1 . . . . -173.7(3) ?
N1 Cu1 O1 C1 . . . . -5.7(3) ?
Br1 Cu1 O1 C1 . . . . 87.2(3) ?
O1 Cu1 O3 C6 . . . . -89.5(6) ?
N3 Cu1 O3 C6 . . . . -4.1(3) ?
N1 Cu1 O3 C6 . . . . -172.1(3) ?
Br1 Cu1 O3 C6 . . . . 93.7(2) ?
O1W Er1 O5 C11 . . . . -84.7(2) ?
O3W Er1 O5 C11 . . . . 79.2(2) ?
O2W Er1 O5 C11 . . . . -16.8(3) ?
O4W Er1 O5 C11 . . . . 164.5(3) ?
O8 Er1 O5 C11 2_566 . . . -137.1(2) ?
O7 Er1 O5 C11 . . . . 124.2(2) ?
O6 Er1 O5 C11 2_676 . . . 0.6(2) ?
O1W Er1 O7 C12 . . . . -19.6(3) ?
O3W Er1 O7 C12 . . . . 165.7(3) ?
O2W Er1 O7 C12 . . . . -88.3(2) ?
O4W Er1 O7 C12 . . . . 80.1(2) ?
O8 Er1 O7 C12 2_566 . . . -0.4(2) ?
O6 Er1 O7 C12 2_676 . . . -139.9(2) ?
O5 Er1 O7 C12 . . . . 118.0(2) ?
O3 Cu1 N1 C5 . . . . -9.8(3) ?
O1 Cu1 N1 C5 . . . . -177.6(3) ?
N3 Cu1 N1 C5 . . . . -93.8(6) ?
Br1 Cu1 N1 C5 . . . . 87.7(3) ?
O3 Cu1 N1 C2 . . . . 174.5(2) ?
O1 Cu1 N1 C2 . . . . 6.7(2) ?
N3 Cu1 N1 C2 . . . . 90.5(6) ?
Br1 Cu1 N1 C2 . . . . -88.0(2) ?
O3 Cu1 N3 C10 . . . . 179.9(3) ?
O1 Cu1 N3 C10 . . . . -12.3(3) ?
N1 Cu1 N3 C10 . . . . -94.9(6) ?
Br1 Cu1 N3 C10 . . . . 83.7(3) ?
O3 Cu1 N3 C7 . . . . 2.9(2) ?
O1 Cu1 N3 C7 . . . . 170.6(2) ?
N1 Cu1 N3 C7 . . . . 88.1(6) ?
Br1 Cu1 N3 C7 . . . . -93.4(2) ?
Cu1 O1 C1 O2 . . . . -178.5(3) ?
Cu1 O1 C1 C2 . . . . 3.6(4) ?
C5 N1 C2 C3 . . . . -1.5(5) ?
Cu1 N1 C2 C3 . . . . 174.7(3) ?
C5 N1 C2 C1 . . . . 177.2(3) ?
Cu1 N1 C2 C1 . . . . -6.6(4) ?
O2 C1 C2 N1 . . . . -175.8(3) ?
O1 C1 C2 N1 . . . . 2.1(5) ?
O2 C1 C2 C3 . . . . 2.8(6) ?
O1 C1 C2 C3 . . . . -179.3(3) ?
C4 N2 C3 C2 . . . . -0.6(5) ?
N1 C2 C3 N2 . . . . 2.2(5) ?
C1 C2 C3 N2 . . . . -176.3(3) ?
C3 N2 C4 C5 . . . . -1.7(5) ?
C2 N1 C5 C4 . . . . -0.7(5) ?
Cu1 N1 C5 C4 . . . . -176.1(3) ?
N2 C4 C5 N1 . . . . 2.4(6) ?
Cu1 O3 C6 O4 . . . . -174.1(3) ?
Cu1 O3 C6 C7 . . . . 4.4(4) ?
C10 N3 C7 C8 . . . . -0.4(5) ?
Cu1 N3 C7 C8 . . . . 177.0(3) ?
C10 N3 C7 C6 . . . . -178.8(3) ?
Cu1 N3 C7 C6 . . . . -1.4(4) ?
O4 C6 C7 N3 . . . . 176.7(3) ?
O3 C6 C7 N3 . . . . -1.9(5) ?
O4 C6 C7 C8 . . . . -1.7(6) ?
O3 C6 C7 C8 . . . . 179.8(3) ?
C9 N4 C8 C7 . . . . 0.3(6) ?
N3 C7 C8 N4 . . . . 0.6(6) ?
C6 C7 C8 N4 . . . . 178.9(3) ?
C8 N4 C9 C10 . . . . -1.4(6) ?
C7 N3 C10 C9 . . . . -0.7(5) ?
Cu1 N3 C10 C9 . . . . -177.5(3) ?
N4 C9 C10 N3 . . . . 1.7(6) ?
Er1 O6 C11 O5 2_676 . . . 179.5(3) ?
Er1 O6 C11 C11 2_676 . . 2_676 -0.3(5) ?
Er1 O5 C11 O6 . . . . 179.6(3) ?
Er1 O5 C11 C11 . . . 2_676 -0.6(4) ?
Er1 O7 C12 O8 . . . . -179.4(3) ?
Er1 O7 C12 C12 . . . 2_566 0.2(5) ?
Er1 O8 C12 O7 2_566 . . . -179.6(3) ?
Er1 O8 C12 C12 2_566 . . 2_566 0.8(5) ?
