#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/90/2019064.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_2019064
loop_
_publ_author_name
'Cao, Gao-Juan'
'Li, Qing-Lu'
'Rong, Cheng'
'Wang, Yu-Lin'
_publ_section_title
;
 A tubular one-dimensional polymer constructed from alternating clusters
 of europium(III)--water and copper(I) chloride bridged by
 4-(pyridin-4-yl)benzoate
;
_journal_coeditor_code           WQ3036
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              712
_journal_page_last               715
_journal_paper_doi               10.1107/S0108270113014765
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cu2 Er (C12 H8 N O2)4 Cl (H2 O)] , 2H2 O'
_chemical_formula_moiety         'C48 H34 Cl Cu2 Er N4 O9, 2(H2 O)'
_chemical_formula_sum            'C48 H38 Cl Cu2 Er N4 O11'
_chemical_formula_weight         1176.63
_chemical_name_systematic
'Poly[[aqua-μ₃-chlorido-tris[μ₃-4-(pyridin-4-yl)benzoato]tris[μ₂-4-(pyridin-4-yl)benzoato]dicopper(I)erbium(III)] dihydrate]'
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                103.344(4)
_cell_angle_beta                 109.689(4)
_cell_angle_gamma                97.861(4)
_cell_formula_units_Z            2
_cell_length_a                   12.748(5)
_cell_length_b                   13.227(5)
_cell_length_c                   14.460(5)
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.4986
_cell_volume                     2171.6(14)
_computing_cell_refinement       'CrystalClear (Rigaku, 2000)'
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku, 2000)'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       'ω 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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16861
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.016
_exptl_absorpt_correction_T_max  0.636
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1170
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.106
_refine_diff_density_min         -1.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         9885
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0259
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0392P)²+0.4906P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0651
_refine_ls_wR_factor_ref         0.0672
_reflns_number_gt                9336
_reflns_number_total             9954
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wq3036.cif
_cod_data_source_block           I
_cod_database_code               2019064
_cod_database_fobs_code          2019064
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_symmetry_multiplicity
Er Er1 0.952606(8) -0.657187(7) -0.927554(7) 0.02313(4) Uani d . 1 1
Cu Cu1 0.66166(4) 0.09309(4) -0.43481(3) 0.06241(13) Uani d . 1 1
Cu Cu2 0.55321(3) -0.22420(3) -0.31081(3) 0.04226(9) Uani d . 1 1
Cl Cl1 0.53916(8) -0.09341(6) -0.41485(6) 0.05034(18) Uani d . 1 1
O O1 1.14982(16) -0.66526(15) -0.91351(15) 0.0391(4) Uani d . 1 1
O O2 1.02104(16) -0.81316(14) -0.95559(15) 0.0356(4) Uani d . 1 1
O O3 1.03638(15) -0.48241(14) -0.83599(13) 0.0318(4) Uani d . 1 1
O O4 1.04962(17) -0.36960(15) -0.92548(14) 0.0366(4) Uani d . 1 1
O O5 0.79398(15) -0.59387(15) -0.93852(14) 0.0354(4) Uani d . 1 1
O O6 0.63062(17) -0.72078(17) -1.00950(17) 0.0494(5) Uani d . 1 1
O O7 0.95571(18) -0.68743(17) -0.78209(14) 0.0389(4) Uani d . 1 1
O O8 1.0097(3) -0.7626(2) -0.65730(19) 0.0708(9) Uani d . 1 1
O OW1 0.79990(17) -0.79822(16) -1.03653(17) 0.0431(5) Uani d D 1 1
H H1W 0.738(2) -0.785(3) -1.042(3) 0.065 Uiso d D 1 1
H H2W 0.793(3) -0.845(2) -1.089(2) 0.065 Uiso d D 1 1
O OW2 1.0915(3) -0.8924(2) -0.7778(2) 0.0761(9) Uani d D 1 1
H H3W 1.083(5) -0.841(3) -0.735(3) 0.114 Uiso d D 1 1
H H4W 1.065(4) -0.878(4) -0.833(2) 0.114 Uiso d D 1 1
O OW3 0.7787(2) -0.9615(2) -1.20448(19) 0.0557(6) Uani d D 1 1
H H5W 0.817(3) -1.007(3) -1.199(3) 0.084 Uiso d D 1 1
H H6W 0.725(3) -0.988(3) -1.262(2) 0.084 Uiso d D 1 1
C C1 0.7638(3) 0.0388(3) -0.5843(2) 0.0479(7) Uani d . 1 1
H H1A 0.7317 0.0908 -0.6094 0.057 Uiso calc R 1 1
C C2 0.8202(3) -0.0185(2) -0.6366(2) 0.0431(7) Uani d . 1 1
H H2A 0.8259 -0.0040 -0.6949 0.052 Uiso calc R 1 1
C C3 0.8682(2) -0.0977(2) -0.60221(18) 0.0304(5) Uani d . 1 1
C C4 0.8599(3) -0.1110(3) -0.5124(2) 0.0436(7) Uani d . 1 1
H H4A 0.8930 -0.1610 -0.4843 0.052 Uiso calc R 1 1
C C5 0.8026(3) -0.0502(3) -0.4645(2) 0.0510(8) Uani d . 1 1
H H5A 0.7982 -0.0611 -0.4045 0.061 Uiso calc R 1 1
C C6 0.9200(2) -0.16865(19) -0.66110(17) 0.0274(5) Uani d . 1 1
C C7 0.9591(2) -0.1391(2) -0.7323(2) 0.0350(6) Uani d . 1 1
H H7A 0.9586 -0.0712 -0.7400 0.042 Uiso calc R 1 1
C C8 0.9990(2) -0.2101(2) -0.79232(19) 0.0321(5) Uani d . 1 1
H H8A 1.0244 -0.1894 -0.8399 0.038 Uiso calc R 1 1
C C9 1.00087(19) -0.31120(19) -0.78142(17) 0.0244(4) Uani d . 1 1
C C10 0.9675(2) -0.3389(2) -0.7069(2) 0.0345(6) Uani d . 1 1
H H10A 0.9724 -0.4051 -0.6963 0.041 Uiso calc R 1 1
C C11 0.9269(2) -0.2684(2) -0.6480(2) 0.0360(6) Uani d . 1 1
H H11A 0.9039 -0.2885 -0.5990 0.043 Uiso calc R 1 1
C C12 1.03105(19) -0.39400(19) -0.85305(17) 0.0243(4) Uani d . 1 1
C C13 0.4821(3) -0.1618(3) -0.6640(3) 0.0577(9) Uani d . 1 1
H H13A 0.5237 -0.0916 -0.6294 0.069 Uiso calc R 1 1
C C14 0.5301(3) -0.2306(3) -0.7144(3) 0.0521(8) Uani d . 1 1
H H14A 0.6031 -0.2066 -0.7125 0.062 Uiso calc R 1 1
C C15 0.4713(2) -0.3351(2) -0.76785(19) 0.0326(5) Uani d . 1 1
C C16 0.3617(2) -0.3643(3) -0.7686(2) 0.0457(7) Uani d . 1 1
H H16A 0.3169 -0.4331 -0.8050 0.055 Uiso calc R 1 1
C C17 0.3200(3) -0.2908(3) -0.7151(2) 0.0504(8) Uani d . 1 1
H H17A 0.2470 -0.3124 -0.7160 0.060 Uiso calc R 1 1
C C18 0.5255(2) -0.4113(2) -0.81831(18) 0.0301(5) Uani d . 1 1
C C19 0.6213(2) -0.3734(2) -0.8377(2) 0.0382(6) Uani d . 1 1
H H19A 0.6500 -0.3002 -0.8205 0.046 Uiso calc R 1 1
C C20 0.6735(2) -0.4432(2) -0.8822(2) 0.0372(6) Uani d . 1 1
H H20A 0.7375 -0.4167 -0.8942 0.045 Uiso calc R 1 1
C C21 0.6314(2) -0.5527(2) -0.90925(18) 0.0303(5) Uani d . 1 1
C C22 0.5375(2) -0.5903(2) -0.8889(2) 0.0391(6) Uani d . 1 1
H H22A 0.5091 -0.6636 -0.9060 0.047 Uiso calc R 1 1
C C23 0.4850(2) -0.5205(2) -0.8436(2) 0.0386(6) Uani d . 1 1
H H23A 0.4222 -0.5472 -0.8300 0.046 Uiso calc R 1 1
C C24 0.6886(2) -0.6293(2) -0.95677(19) 0.0326(5) Uani d . 1 1
C C25 0.5763(3) -0.3563(3) -0.4842(2) 0.0519(8) Uani d . 1 1
H H25A 0.5183 -0.3278 -0.5201 0.062 Uiso calc R 1 1
C C26 0.6225(3) -0.4231(3) -0.5388(2) 0.0487(8) Uani d . 1 1
H H26A 0.5942 -0.4403 -0.6102 0.058 Uiso calc R 1 1
C C27 0.7112(2) -0.4653(2) -0.48802(19) 0.0337(5) Uani d . 1 1
C C28 0.7440(3) -0.4406(2) -0.3818(2) 0.0399(6) Uani d . 1 1
H H28A 0.8012 -0.4685 -0.3441 0.048 Uiso calc R 1 1
C C29 0.6918(3) -0.3747(2) -0.3325(2) 0.0410(7) Uani d . 1 1
H H29A 0.7141 -0.3607 -0.2618 0.049 Uiso calc R 1 1
C C30 0.7696(2) -0.5306(2) -0.54442(19) 0.0321(5) Uani d . 1 1
C C31 0.7738(2) -0.5160(2) -0.63538(19) 0.0321(5) Uani d . 1 1
H H31A 0.7363 -0.4679 -0.6631 0.039 Uiso calc R 1 1
C C32 0.8333(2) -0.5724(2) -0.68533(18) 0.0308(5) Uani d . 1 1
H H32A 0.8348 -0.5620 -0.7464 0.037 Uiso calc R 1 1
C C33 0.8902(2) -0.6435(2) -0.64536(18) 0.0300(5) Uani d . 1 1
C C34 0.8823(3) -0.6618(3) -0.5570(2) 0.0486(8) Uani d . 1 1
H H34A 0.9175 -0.7119 -0.5309 0.058 Uiso calc R 1 1
C C35 0.8227(3) -0.6061(3) -0.5070(2) 0.0513(9) Uani d . 1 1
H H35A 0.8180 -0.6194 -0.4479 0.062 Uiso calc R 1 1
C C36 0.9576(2) -0.7030(2) -0.6980(2) 0.0335(6) Uani d . 1 1
C C37 1.5344(2) -1.0449(2) -1.1716(2) 0.0446(7) Uani d . 1 1
H H37A 1.6056 -1.0143 -1.1697 0.054 Uiso calc R 1 1
C C38 1.4797(2) -0.9800(2) -1.1238(2) 0.0383(6) Uani d . 1 1
H H38A 1.5140 -0.9077 -1.0913 0.046 Uiso calc R 1 1
C C39 1.3737(2) -1.02267(19) -1.12453(18) 0.0280(5) Uani d . 1 1
C C40 1.3311(3) -1.1316(2) -1.1716(3) 0.0450(7) Uani d . 1 1
H H40A 1.2620 -1.1652 -1.1717 0.054 Uiso calc R 1 1
C C41 1.3905(3) -1.1905(2) -1.2183(3) 0.0453(7) Uani d . 1 1
H H41A 1.3590 -1.2633 -1.2503 0.054 Uiso calc R 1 1
C C42 1.3102(2) -0.95600(19) -1.07691(18) 0.0283(5) Uani d . 1 1
C C43 1.3432(2) -0.8447(2) -1.0473(2) 0.0393(6) Uani d . 1 1
H H43A 1.4064 -0.8116 -1.0568 0.047 Uiso calc R 1 1
C C44 1.2829(2) -0.7831(2) -1.0040(2) 0.0384(6) Uani d . 1 1
H H44A 1.3060 -0.7090 -0.9845 0.046 Uiso calc R 1 1
C C45 1.1881(2) -0.8307(2) -0.98919(18) 0.0289(5) Uani d . 1 1
C C46 1.1553(2) -0.9408(2) -1.0186(2) 0.0418(7) Uani d . 1 1
H H46A 1.0923 -0.9736 -1.0087 0.050 Uiso calc R 1 1
C C47 1.2150(3) -1.0029(2) -1.0626(2) 0.0416(7) Uani d . 1 1
H H47A 1.1910 -1.0770 -1.0827 0.050 Uiso calc R 1 1
C C48 1.1175(2) -0.7648(2) -0.94903(18) 0.0307(5) Uani d . 1 1
N N1 0.7531(2) 0.0234(2) -0.49944(19) 0.0433(6) Uani d . 1 1
N N2 0.3779(2) -0.1910(2) -0.66235(18) 0.0455(6) Uani d . 1 1
N N3 0.6106(2) -0.33004(19) -0.38158(18) 0.0398(5) Uani d . 1 1
N N4 1.4908(2) -1.14867(19) -1.22016(17) 0.0356(5) Uani d . 1 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'
Cl Cl 0.1484 0.1585 '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'
Er Er -0.2586 4.9576 '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'
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
O7 Er1 O4 . 2_743 178.71(6)
O7 Er1 O5 . . 88.29(7)
O4 Er1 O5 2_743 . 92.65(7)
O7 Er1 O3 . . 88.03(7)
O4 Er1 O3 2_743 . 92.99(7)
O5 Er1 O3 . . 80.28(7)
O7 Er1 OW1 . . 96.51(8)
O4 Er1 OW1 2_743 . 82.90(8)
O5 Er1 OW1 . . 74.58(7)
O3 Er1 OW1 . . 154.27(7)
O7 Er1 O2 . . 85.41(7)
O4 Er1 O2 2_743 . 93.31(7)
O5 Er1 O2 . . 144.37(7)
O3 Er1 O2 . . 134.34(7)
OW1 Er1 O2 . . 71.37(7)
O7 Er1 O1 . . 100.57(7)
O4 Er1 O1 2_743 . 78.78(7)
O5 Er1 O1 . . 161.06(7)
O3 Er1 O1 . . 83.30(6)
OW1 Er1 O1 . . 120.35(6)
O2 Er1 O1 . . 53.91(6)
O7 Er1 C48 . . 96.58(7)
O4 Er1 C48 2_743 . 82.34(7)
O5 Er1 C48 . . 168.78(7)
O3 Er1 C48 . . 109.91(8)
OW1 Er1 C48 . . 94.77(8)
O2 Er1 C48 . . 27.31(7)
O1 Er1 C48 . . 26.99(7)
N1 Cu1 N2 . 2_654 160.20(12)
N1 Cu1 Cl1 . 2_654 108.67(8)
N2 Cu1 Cl1 2_654 2_654 87.98(8)
N1 Cu1 Cl1 . . 97.26(9)
N2 Cu1 Cl1 2_654 . 94.07(10)
Cl1 Cu1 Cl1 2_654 . 87.34(3)
N4 Cu2 N3 1_466 . 163.38(11)
N4 Cu2 Cl1 1_466 . 94.61(8)
N3 Cu2 Cl1 . . 101.79(8)
Cu2 Cl1 Cu1 . 2_654 123.02(4)
Cu2 Cl1 Cu1 . . 144.09(4)
Cu1 Cl1 Cu1 2_654 . 92.66(3)
C48 O1 Er1 . . 89.28(15)
C48 O2 Er1 . . 94.47(15)
C12 O3 Er1 . . 135.69(16)
C12 O4 Er1 . 2_743 168.87(18)
C24 O5 Er1 . . 138.83(17)
C36 O7 Er1 . . 178.97(18)
Er1 OW1 H1W . . 113(2)
Er1 OW1 H2W . . 131(2)
H1W OW1 H2W . . 110(3)
H3W OW2 H4W . . 103(3)
H5W OW3 H6W . . 104(3)
N1 C1 C2 . . 123.4(3)
N1 C1 H1A . . 118.3
C2 C1 H1A . . 118.3
C1 C2 C3 . . 120.1(3)
C1 C2 H2A . . 119.9
C3 C2 H2A . . 119.9
C4 C3 C2 . . 116.2(2)
C4 C3 C6 . . 121.6(2)
C2 C3 C6 . . 122.2(2)
C5 C4 C3 . . 120.1(3)
C5 C4 H4A . . 119.9
C3 C4 H4A . . 119.9
N1 C5 C4 . . 123.7(3)
N1 C5 H5A . . 118.1
C4 C5 H5A . . 118.1
C11 C6 C7 . . 118.2(2)
C11 C6 C3 . . 119.9(2)
C7 C6 C3 . . 121.8(2)
C6 C7 C8 . . 120.8(2)
C6 C7 H7A . . 119.6
C8 C7 H7A . . 119.6
C9 C8 C7 . . 120.3(2)
C9 C8 H8A . . 119.9
C7 C8 H8A . . 119.9
C8 C9 C10 . . 119.0(2)
C8 C9 C12 . . 121.5(2)
C10 C9 C12 . . 119.3(2)
C11 C10 C9 . . 120.4(2)
C11 C10 H10A . . 119.8
C9 C10 H10A . . 119.8
C6 C11 C10 . . 121.1(2)
C6 C11 H11A . . 119.4
C10 C11 H11A . . 119.4
O4 C12 O3 . . 124.2(2)
O4 C12 C9 . . 117.5(2)
O3 C12 C9 . . 118.3(2)
N2 C13 C14 . . 123.0(3)
N2 C13 H13A . . 118.5
C14 C13 H13A . . 118.5
C13 C14 C15 . . 120.7(3)
C13 C14 H14A . . 119.7
C15 C14 H14A . . 119.7
C14 C15 C16 . . 116.2(2)
C14 C15 C18 . . 120.7(2)
C16 C15 C18 . . 123.1(3)
C17 C16 C15 . . 119.7(3)
C17 C16 H16A . . 120.2
C15 C16 H16A . . 120.2
N2 C17 C16 . . 123.7(3)
N2 C17 H17A . . 118.1
C16 C17 H17A . . 118.1
C23 C18 C19 . . 118.6(2)
C23 C18 C15 . . 121.1(2)
C19 C18 C15 . . 120.3(2)
C20 C19 C18 . . 120.7(3)
C20 C19 H19A . . 119.6
C18 C19 H19A . . 119.6
C19 C20 C21 . . 120.6(2)
C19 C20 H20A . . 119.7
C21 C20 H20A . . 119.7
C22 C21 C20 . . 118.8(2)
C22 C21 C24 . . 120.3(2)
C20 C21 C24 . . 120.9(2)
C21 C22 C23 . . 120.9(3)
C21 C22 H22A . . 119.5
C23 C22 H22A . . 119.5
C18 C23 C22 . . 120.4(2)
C18 C23 H23A . . 119.8
C22 C23 H23A . . 119.8
O6 C24 O5 . . 125.7(2)
O6 C24 C21 . . 118.1(2)
O5 C24 C21 . . 116.2(2)
N3 C25 C26 . . 123.2(3)
N3 C25 H25A . . 118.4
C26 C25 H25A . . 118.4
C25 C26 C27 . . 120.4(3)
C25 C26 H26A . . 119.8
C27 C26 H26A . . 119.8
C26 C27 C28 . . 116.2(2)
C26 C27 C30 . . 121.5(2)
C28 C27 C30 . . 122.3(2)
C29 C28 C27 . . 120.1(3)
C29 C28 H28A . . 120.0
C27 C28 H28A . . 120.0
N3 C29 C28 . . 123.2(2)
N3 C29 H29A . . 118.4
C28 C29 H29A . . 118.4
C31 C30 C35 . . 118.3(2)
C31 C30 C27 . . 120.4(2)
C35 C30 C27 . . 121.2(2)
C32 C31 C30 . . 120.7(2)
C32 C31 H31A . . 119.6
C30 C31 H31A . . 119.6
C33 C32 C31 . . 120.7(2)
C33 C32 H32A . . 119.7
C31 C32 H32A . . 119.7
C32 C33 C34 . . 118.8(2)
C32 C33 C36 . . 120.9(2)
C34 C33 C36 . . 120.3(2)
C35 C34 C33 . . 120.7(2)
C35 C34 H34A . . 119.6
C33 C34 H34A . . 119.6
C34 C35 C30 . . 120.6(2)
C34 C35 H35A . . 119.7
C30 C35 H35A . . 119.7
O8 C36 O7 . . 124.7(2)
O8 C36 C33 . . 118.2(2)
O7 C36 C33 . . 117.1(2)
N4 C37 C38 . . 123.6(3)
N4 C37 H37A . . 118.2
C38 C37 H37A . . 118.2
C37 C38 C39 . . 120.0(3)
C37 C38 H38A . . 120.0
C39 C38 H38A . . 120.0
C40 C39 C38 . . 116.0(2)
C40 C39 C42 . . 121.9(2)
C38 C39 C42 . . 122.1(2)
C41 C40 C39 . . 120.3(3)
C41 C40 H40A . . 119.8
C39 C40 H40A . . 119.8
N4 C41 C40 . . 123.5(3)
N4 C41 H41A . . 118.3
C40 C41 H41A . . 118.3
C47 C42 C43 . . 118.4(2)
C47 C42 C39 . . 120.7(2)
C43 C42 C39 . . 120.9(2)
C44 C43 C42 . . 120.6(2)
C44 C43 H43A . . 119.7
C42 C43 H43A . . 119.7
C43 C44 C45 . . 120.7(2)
C43 C44 H44A . . 119.6
C45 C44 H44A . . 119.6
C46 C45 C44 . . 118.8(2)
C46 C45 C48 . . 120.1(2)
C44 C45 C48 . . 121.0(2)
C45 C46 C47 . . 120.8(2)
C45 C46 H46A . . 119.6
C47 C46 H46A . . 119.6
C46 C47 C42 . . 120.8(2)
C46 C47 H47A . . 119.6
C42 C47 H47A . . 119.6
O1 C48 O2 . . 120.6(2)
O1 C48 C45 . . 121.7(2)
O2 C48 C45 . . 117.6(2)
O1 C48 Er1 . . 63.74(13)
O2 C48 Er1 . . 58.23(12)
C45 C48 Er1 . . 165.36(17)
C5 N1 C1 . . 116.4(2)
C5 N1 Cu1 . . 120.2(2)
C1 N1 Cu1 . . 123.2(2)
C17 N2 C13 . . 116.7(2)
C17 N2 Cu1 . 2_654 125.7(2)
C13 N2 Cu1 . 2_654 116.7(2)
C29 N3 C25 . . 116.8(2)
C29 N3 Cu2 . . 122.83(19)
C25 N3 Cu2 . . 120.15(19)
C37 N4 C41 . . 116.5(2)
C37 N4 Cu2 . 1_644 120.37(18)
C41 N4 Cu2 . 1_644 121.84(19)
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 O7 . 2.2186(19) y
Er1 O4 2_743 2.2254(18) y
Er1 O5 . 2.2637(18) y
Er1 O3 . 2.2796(19) y
Er1 OW1 . 2.310(2) y
Er1 O2 . 2.3507(18) y
Er1 O1 . 2.472(2) y
Er1 C48 . 2.757(2) y
Cu1 N1 . 1.926(2) y
Cu1 N2 2_654 1.929(2) y
Cu1 Cl1 2_654 2.7453(12) y
Cu1 Cl1 . 2.8611(13) y
Cu2 N4 1_466 1.914(2) y
Cu2 N3 . 1.914(2) y
Cu2 Cl1 . 2.5284(11) y
Cl1 Cu1 2_654 2.7453(12) y
O1 C48 . 1.251(3) ?
O2 C48 . 1.268(3) ?
O3 C12 . 1.256(3) ?
O4 C12 . 1.249(3) ?
O4 Er1 2_743 2.2254(18) ?
O5 C24 . 1.275(3) ?
O6 C24 . 1.242(3) ?
O7 C36 . 1.272(3) ?
O8 C36 . 1.226(3) ?
OW1 H1W . 0.814(17) ?
OW1 H2W . 0.831(18) ?
OW2 H3W . 0.850(18) ?
OW2 H4W . 0.837(19) ?
OW3 H5W . 0.830(18) ?
OW3 H6W . 0.833(18) ?
C1 N1 . 1.336(4) ?
C1 C2 . 1.384(4) ?
C1 H1A . 0.9300 ?
C2 C3 . 1.389(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.386(4) ?
C3 C6 . 1.491(3) ?
C4 C5 . 1.380(4) ?
C4 H4A . 0.9300 ?
C5 N1 . 1.335(4) ?
C5 H5A . 0.9300 ?
C6 C11 . 1.386(4) ?
C6 C7 . 1.393(3) ?
C7 C8 . 1.394(3) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.385(3) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.388(3) ?
C9 C12 . 1.510(3) ?
C10 C11 . 1.387(3) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C13 N2 . 1.341(4) ?
C13 C14 . 1.372(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.379(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.393(4) ?
C15 C18 . 1.489(3) ?
C16 C17 . 1.379(4) ?
C16 H16A . 0.9300 ?
C17 N2 . 1.326(4) ?
C17 H17A . 0.9300 ?
C18 C23 . 1.383(4) ?
C18 C19 . 1.397(4) ?
C19 C20 . 1.375(3) ?
C19 H19A . 0.9300 ?
C20 C21 . 1.387(4) ?
C20 H20A . 0.9300 ?
C21 C22 . 1.382(4) ?
C21 C24 . 1.499(3) ?
C22 C23 . 1.384(3) ?
C22 H22A . 0.9300 ?
C23 H23A . 0.9300 ?
C25 N3 . 1.340(4) ?
C25 C26 . 1.373(4) ?
C25 H25A . 0.9300 ?
C26 C27 . 1.390(4) ?
C26 H26A . 0.9300 ?
C27 C28 . 1.392(4) ?
C27 C30 . 1.492(3) ?
C28 C29 . 1.379(4) ?
C28 H28A . 0.9300 ?
C29 N3 . 1.338(4) ?
C29 H29A . 0.9300 ?
C30 C31 . 1.390(3) ?
C30 C35 . 1.391(4) ?
C31 C32 . 1.389(3) ?
C31 H31A . 0.9300 ?
C32 C33 . 1.379(3) ?
C32 H32A . 0.9300 ?
C33 C34 . 1.387(3) ?
C33 C36 . 1.512(3) ?
C34 C35 . 1.386(4) ?
C34 H34A . 0.9300 ?
C35 H35A . 0.9300 ?
C37 N4 . 1.330(4) ?
C37 C38 . 1.385(3) ?
C37 H37A . 0.9300 ?
C38 C39 . 1.387(3) ?
C38 H38A . 0.9300 ?
C39 C40 . 1.385(4) ?
C39 C42 . 1.483(3) ?
C40 C41 . 1.379(3) ?
C40 H40A . 0.9300 ?
C41 N4 . 1.333(4) ?
C41 H41A . 0.9300 ?
C42 C47 . 1.387(3) ?
C42 C43 . 1.395(4) ?
C43 C44 . 1.381(3) ?
C43 H43A . 0.9300 ?
C44 C45 . 1.390(4) ?
C44 H44A . 0.9300 ?
C45 C46 . 1.379(4) ?
C45 C48 . 1.497(3) ?
C46 C47 . 1.384(3) ?
C46 H46A . 0.9300 ?
C47 H47A . 0.9300 ?
N2 Cu1 2_654 1.929(2) ?
N4 Cu2 1_644 1.914(2) ?
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
OW1 H1W O6 . 0.814(17) 1.838(18) 2.617(3) 160(3)
OW1 H2W OW3 . 0.831(18) 1.929(18) 2.759(3) 176(4)
OW2 H3W O8 . 0.850(18) 1.91(3) 2.721(3) 158(5)
OW2 H4W O2 . 0.837(19) 2.08(2) 2.909(3) 169(5)
OW3 H5W OW2 2_733 0.830(18) 1.93(2) 2.733(3) 164(4)
OW3 H6W Cl1 1_544 0.833(18) 2.57(2) 3.384(3) 166(4)
