#------------------------------------------------------------------------------
#$Date: 2017-01-03 13:12:59 +0200 (Tue, 03 Jan 2017) $
#$Revision: 189754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/50/4305029.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4305029
loop_
_publ_author_name
'Vadapalli Chandrasekhar'
'Balasubramanian Murugesa Pandian'
'Ramamoorthy Boomishankar'
'Alexander Steiner'
'Jagadese J. Vittal'
'Ahmad Houri'
'Rodolphe Clérac'
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
 Trinuclear Heterobimetallic Ni2Ln complexes [L2Ni2Ln][ClO4] (Ln = La, Ce,
 Pr, Nd, Sm, Eu, Gd, Tb, Dy, Ho, and Er; LH3=
 (S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3): From Simple Paramagnetic Complexes
 to Single-Molecule Magnet Behavior
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4918
_journal_page_last               4929
_journal_paper_doi               10.1021/ic800199x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C56 H72 Cl7 Er N12 Ni2 O21 P2 S2'
_chemical_formula_weight         1908.15
_chemical_name_systematic        ?
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 121.083(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.8840(18)
_cell_length_b                   11.7482(8)
_cell_length_c                   17.7621(16)
_cell_measurement_temperature    100(2)
_cell_volume                     3732.2(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker Smart Apex'
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9706
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    2.040
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3860
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.536(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5208
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0496P)²+5.4975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0800
_refine_ls_wR_factor_ref         0.0806
_reflns_number_gt                5021
_reflns_number_total             5208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800199x-file004_11.cif
_cod_data_source_block           Ni2Er
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4305029
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Er1 Er 0.0000 0.501961(16) 0.5000 0.01823(9) Uani 1 2 d S . . 0
Ni1 Ni 0.10419(3) 0.49293(8) 0.71262(3) 0.01419(14) Uani 1 1 d . . . 0
S1 S 0.27181(7) 0.47714(11) 1.05315(8) 0.0232(3) Uani 1 1 d . . . 0
P1 P 0.20961(7) 0.48435(12) 0.92697(8) 0.0177(3) Uani 1 1 d . . . 0
N11 N 0.2206(3) 0.6042(4) 0.8850(3) 0.0185(10) Uani 1 1 d . . . 0
N12 N 0.1576(2) 0.6281(4) 0.7971(3) 0.0168(9) Uani 1 1 d . . . 0
O11 O 0.0281(2) 0.6081(3) 0.6261(2) 0.0139(8) Uani 1 1 d . . . 0
O12 O -0.0742(2) 0.7124(3) 0.4899(2) 0.0181(8) Uani 1 1 d . . . 0
C11 C 0.2927(3) 0.6405(5) 0.8980(4) 0.0255(12) Uani 1 1 d . . . 0
H11A H 0.2999 0.6062 0.8527 0.038 Uiso 1 1 calc R . . 0
H11B H 0.3329 0.6160 0.9562 0.038 Uiso 1 1 calc R . . 0
H11C H 0.2934 0.7236 0.8939 0.038 Uiso 1 1 calc R . . 0
C12 C 0.1325(3) 0.7308(4) 0.7901(3) 0.0174(10) Uani 1 1 d . . . 0
H12 H 0.1577 0.7780 0.8406 0.021 Uiso 1 1 calc R . . 0
C13 C 0.0704(3) 0.7796(5) 0.7131(3) 0.0183(11) Uani 1 1 d . . . 0
C14 C 0.0227(3) 0.7186(5) 0.6346(3) 0.0169(10) Uani 1 1 d . . . 0
C15 C -0.0332(3) 0.7804(4) 0.5624(3) 0.0156(10) Uani 1 1 d . . . 0
C16 C -0.0418(3) 0.8960(4) 0.5659(3) 0.0188(11) Uani 1 1 d . . . 0
H16 H -0.0790 0.9357 0.5157 0.023 Uiso 1 1 calc R . . 0
C17 C 0.0051(3) 0.9549(5) 0.6449(3) 0.0237(12) Uani 1 1 d . . . 0
H17 H -0.0006 1.0346 0.6486 0.028 Uiso 1 1 calc R . . 0
C18 C 0.0585(3) 0.8970(4) 0.7157(3) 0.0210(11) Uani 1 1 d . . . 0
H18 H 0.0891 0.9372 0.7690 0.025 Uiso 1 1 calc R . . 0
C19 C -0.1439(3) 0.7569(5) 0.4197(3) 0.0209(11) Uani 1 1 d . . . 0
H19A H -0.1766 0.7753 0.4424 0.031 Uiso 1 1 calc R . . 0
H19B H -0.1681 0.6998 0.3731 0.031 Uiso 1 1 calc R . . 0
H19C H -0.1344 0.8259 0.3960 0.031 Uiso 1 1 calc R . . 0
N21 N 0.2264(3) 0.3785(4) 0.8767(3) 0.0173(10) Uani 1 1 d . . . 0
N22 N 0.2012(2) 0.4026(4) 0.7853(3) 0.0165(9) Uani 1 1 d . . . 0
O21 O 0.12716(16) 0.4939(4) 0.61234(18) 0.0163(6) Uani 1 1 d . . . 0
O22 O 0.12427(16) 0.5117(4) 0.46618(19) 0.0194(7) Uani 1 1 d . . . 0
C21 C 0.2204(3) 0.2596(5) 0.8955(4) 0.0252(12) Uani 1 1 d . . . 0
H21A H 0.1684 0.2344 0.8587 0.038 Uiso 1 1 calc R . . 0
H21B H 0.2361 0.2514 0.9576 0.038 Uiso 1 1 calc R . . 0
H21C H 0.2527 0.2130 0.8828 0.038 Uiso 1 1 calc R . . 0
C22 C 0.2525(3) 0.3807(4) 0.7675(3) 0.0206(11) Uani 1 1 d . . . 0
H22 H 0.2981 0.3500 0.8135 0.025 Uiso 1 1 calc R . . 0
C23 C 0.2466(3) 0.3985(4) 0.6845(3) 0.0191(11) Uani 1 1 d . . . 0
C24 C 0.1854(3) 0.4522(4) 0.6119(3) 0.0175(10) Uani 1 1 d . . . 0
C25 C 0.1873(3) 0.4614(4) 0.5323(3) 0.0178(11) Uani 1 1 d . . . 0
C26 C 0.2460(3) 0.4188(5) 0.5270(3) 0.0212(11) Uani 1 1 d . . . 0
H26 H 0.2457 0.4253 0.4735 0.025 Uiso 1 1 calc R . . 0
C27 C 0.3057(3) 0.3666(5) 0.5986(4) 0.0278(13) Uani 1 1 d . . . 0
H27 H 0.3463 0.3382 0.5942 0.033 Uiso 1 1 calc R . . 0
C28 C 0.3065(3) 0.3557(5) 0.6762(4) 0.0253(12) Uani 1 1 d . . . 0
H28 H 0.3475 0.3190 0.7250 0.030 Uiso 1 1 calc R . . 0
C29 C 0.1240(3) 0.5392(5) 0.3883(3) 0.0265(13) Uani 1 1 d . . . 0
H29A H 0.1632 0.5953 0.4018 0.040 Uiso 1 1 calc R . . 0
H29B H 0.0752 0.5710 0.3450 0.040 Uiso 1 1 calc R . . 0
H29C H 0.1334 0.4703 0.3644 0.040 Uiso 1 1 calc R . . 0
N31 N 0.1189(2) 0.4777(3) 0.8909(2) 0.0176(10) Uani 1 1 d . . . 0
N32 N 0.0741(2) 0.4391(4) 0.8001(3) 0.0168(9) Uani 1 1 d . . . 0
O31 O 0.0205(2) 0.3885(3) 0.6206(3) 0.0184(9) Uani 1 1 d . . . 0
O32 O -0.0762(2) 0.2797(3) 0.4820(3) 0.0189(9) Uani 1 1 d . . . 0
C31 C 0.0810(3) 0.5601(5) 0.9161(4) 0.0279(13) Uani 1 1 d . . . 0
H31A H 0.0608 0.6219 0.8728 0.042 Uiso 1 1 calc R . . 0
H31B H 0.1166 0.5913 0.9742 0.042 Uiso 1 1 calc R . . 0
H31C H 0.0401 0.5224 0.9182 0.042 Uiso 1 1 calc R . . 0
C32 C 0.0321(3) 0.3543(4) 0.7932(3) 0.0184(11) Uani 1 1 d . . . 0
H32 H 0.0346 0.3286 0.8454 0.022 Uiso 1 1 calc R . . 0
C33 C -0.0189(3) 0.2949(4) 0.7118(3) 0.0199(11) Uani 1 1 d . . . 0
C34 C -0.0227(3) 0.3159(4) 0.6313(3) 0.0169(10) Uani 1 1 d . . . 0
C35 C -0.0764(3) 0.2535(4) 0.5570(3) 0.0177(11) Uani 1 1 d . . . 0
C36 C -0.1248(3) 0.1776(4) 0.5623(3) 0.0204(11) Uani 1 1 d . . . 0
H36 H -0.1619 0.1394 0.5110 0.024 Uiso 1 1 calc R . . 0
C37 C -0.1190(3) 0.1572(4) 0.6431(4) 0.0209(11) Uani 1 1 d . . . 0
H37 H -0.1515 0.1043 0.6470 0.025 Uiso 1 1 calc R . . 0
C38 C -0.0665(3) 0.2135(5) 0.7160(3) 0.0211(11) Uani 1 1 d . . . 0
H38 H -0.0619 0.1976 0.7711 0.025 Uiso 1 1 calc R . . 0
C39 C -0.1127(3) 0.2025(5) 0.4113(3) 0.0223(11) Uani 1 1 d . . . 0
H39A H -0.0922 0.1260 0.4313 0.033 Uiso 1 1 calc R . . 0
H39B H -0.1049 0.2259 0.3637 0.033 Uiso 1 1 calc R . . 0
H39C H -0.1664 0.2020 0.3899 0.033 Uiso 1 1 calc R . . 0
C40 C 0.3144(3) 0.9768(5) 0.8151(4) 0.0377(17) Uani 1 1 d . . . 0
H40 H 0.3204 0.9473 0.8712 0.045 Uiso 1 1 calc R . . 0
Cl1 Cl 0.33653(15) 0.86747(19) 0.76579(16) 0.0742(8) Uani 1 1 d . . . 0
Cl2 Cl 0.22107(9) 1.01834(19) 0.74611(9) 0.0463(4) Uani 1 1 d . . . 0
Cl3 Cl 0.37448(12) 1.0953(2) 0.83992(17) 0.0675(6) Uani 1 1 d . . . 0
Cl4 Cl 0.5000 0.7602(2) 0.0000 0.0410(5) Uani 1 2 d SU . . 0
O41 O 0.5579(3) 0.8262(6) 0.0056(5) 0.081(2) Uani 1 1 d U A . 0
O42 O 0.5392(9) 0.6812(9) 0.0788(6) 0.041(3) Uiso 0.62(4) 1 d PU A 1 0
O42' O 0.5086(13) 0.7006(13) 0.0694(9) 0.037(5) Uiso 0.38(4) 1 d PU A 2 0
O50 O 0.4231(3) 0.3931(5) 0.9923(3) 0.0543(13) Uiso 1 1 d . . . 2
O51 O 0.4335(6) 0.3260(12) 0.9823(8) 0.024(3) Uiso 0.33 1 d P . . 2
O51' O 0.4428(6) 0.2931(11) 0.9585(8) 0.022(3) Uiso 0.33 1 d P . . 2
O51" O 0.4990(11) 0.4278(14) 1.0248(11) 0.064(5) Uiso 0.33 1 d P . . 2
O52 O 0.5347(4) 0.4302(7) 0.1388(5) 0.0284(17) Uiso 0.50 1 d P . . 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O11 Er1 O11 116.17(18) 2_556 . ?
O11 Er1 O21 66.33(12) 2_556 2_556 ?
O11 Er1 O21 116.35(12) . 2_556 ?
O11 Er1 O21 116.35(12) 2_556 . ?
O11 Er1 O21 66.33(12) . . ?
O21 Er1 O21 175.4(2) 2_556 . ?
O11 Er1 O31 176.08(15) 2_556 . ?
O11 Er1 O31 66.31(10) . . ?
O21 Er1 O31 109.97(12) 2_556 . ?
O21 Er1 O31 67.25(12) . . ?
O11 Er1 O31 66.31(10) 2_556 2_556 ?
O11 Er1 O31 176.08(15) . 2_556 ?
O21 Er1 O31 67.25(12) 2_556 2_556 ?
O21 Er1 O31 109.97(12) . 2_556 ?
O31 Er1 O31 111.40(19) . 2_556 ?
O11 Er1 O12 57.74(12) 2_556 2_556 ?
O11 Er1 O12 67.92(12) . 2_556 ?
O21 Er1 O12 114.97(13) 2_556 2_556 ?
O21 Er1 O12 69.31(13) . 2_556 ?
O31 Er1 O12 126.04(12) . 2_556 ?
O31 Er1 O12 112.42(12) 2_556 2_556 ?
O11 Er1 O12 67.92(12) 2_556 . ?
O11 Er1 O12 57.74(12) . . ?
O21 Er1 O12 69.32(13) 2_556 . ?
O21 Er1 O12 114.97(13) . . ?
O31 Er1 O12 112.42(12) . . ?
O31 Er1 O12 126.04(12) 2_556 . ?
O12 Er1 O12 61.27(16) 2_556 . ?
O11 Er1 Ni1 144.27(9) 2_556 . ?
O11 Er1 Ni1 39.00(9) . . ?
O21 Er1 Ni1 140.22(7) 2_556 . ?
O21 Er1 Ni1 39.54(6) . . ?
O31 Er1 Ni1 39.54(9) . . ?
O31 Er1 Ni1 137.25(9) 2_556 . ?
O12 Er1 Ni1 86.53(8) 2_556 . ?
O12 Er1 Ni1 96.71(8) . . ?
O11 Er1 Ni1 39.00(9) 2_556 2_556 ?
O11 Er1 Ni1 144.27(9) . 2_556 ?
O21 Er1 Ni1 39.54(6) 2_556 2_556 ?
O21 Er1 Ni1 140.22(7) . 2_556 ?
O31 Er1 Ni1 137.25(9) . 2_556 ?
O31 Er1 Ni1 39.54(9) 2_556 2_556 ?
O12 Er1 Ni1 96.71(8) 2_556 2_556 ?
O12 Er1 Ni1 86.53(8) . 2_556 ?
Ni1 Er1 Ni1 176.25(4) . 2_556 ?
O11 Ni1 N22 161.23(15) . . ?
O11 Ni1 N32 110.40(15) . . ?
N22 Ni1 N32 87.31(16) . . ?
O11 Ni1 O31 77.73(12) . . ?
N22 Ni1 O31 110.35(17) . . ?
N32 Ni1 O31 87.24(16) . . ?
O11 Ni1 O21 77.63(14) . . ?
N22 Ni1 O21 87.26(14) . . ?
N32 Ni1 O21 161.84(18) . . ?
O31 Ni1 O21 78.44(15) . . ?
O11 Ni1 N12 87.49(16) . . ?
N22 Ni1 N12 87.30(17) . . ?
N32 Ni1 N12 87.04(16) . . ?
O31 Ni1 N12 161.15(16) . . ?
O21 Ni1 N12 110.00(16) . . ?
O11 Ni1 Er1 46.44(10) . . ?
N22 Ni1 Er1 126.98(11) . . ?
N32 Ni1 Er1 127.41(11) . . ?
O31 Ni1 Er1 46.71(11) . . ?
O21 Ni1 Er1 46.55(8) . . ?
N12 Ni1 Er1 127.24(12) . . ?
N31 P1 N11 105.2(2) . . ?
N31 P1 N21 105.8(2) . . ?
N11 P1 N21 105.95(19) . . ?
N31 P1 S1 113.36(15) . . ?
N11 P1 S1 113.10(18) . . ?
N21 P1 S1 112.82(18) . . ?
N12 N11 C11 113.6(4) . . ?
N12 N11 P1 112.6(3) . . ?
C11 N11 P1 123.0(4) . . ?
C12 N12 N11 112.3(4) . . ?
C12 N12 Ni1 127.2(4) . . ?
N11 N12 Ni1 118.6(3) . . ?
C14 O11 Ni1 130.1(3) . . ?
C14 O11 Er1 129.4(3) . . ?
Ni1 O11 Er1 94.57(15) . . ?
C15 O12 C19 117.5(4) . . ?
C15 O12 Er1 112.8(3) . . ?
C19 O12 Er1 129.7(3) . . ?
N12 C12 C13 126.0(5) . . ?
C18 C13 C14 118.8(5) . . ?
C18 C13 C12 116.8(5) . . ?
C14 C13 C12 124.4(5) . . ?
O11 C14 C15 118.9(4) . . ?
O11 C14 C13 123.4(5) . . ?
C15 C14 C13 117.6(5) . . ?
C16 C15 O12 125.7(5) . . ?
C16 C15 C14 122.3(5) . . ?
O12 C15 C14 112.0(4) . . ?
C15 C16 C17 119.3(5) . . ?
C18 C17 C16 119.5(5) . . ?
C17 C18 C13 122.5(5) . . ?
N22 N21 C21 114.7(4) . . ?
N22 N21 P1 113.4(3) . . ?
C21 N21 P1 121.7(4) . . ?
C22 N22 N21 111.6(4) . . ?
C22 N22 Ni1 128.7(3) . . ?
N21 N22 Ni1 118.4(3) . . ?
C24 O21 Ni1 129.0(3) . . ?
C24 O21 Er1 130.6(3) . . ?
Ni1 O21 Er1 93.91(10) . . ?
C25 O22 C29 117.0(4) . . ?
N22 C22 C23 125.7(5) . . ?
C24 C23 C28 119.6(4) . . ?
C24 C23 C22 124.2(4) . . ?
C28 C23 C22 116.2(5) . . ?
O21 C24 C23 124.4(4) . . ?
O21 C24 C25 118.2(4) . . ?
C23 C24 C25 117.4(4) . . ?
O22 C25 C26 126.7(4) . . ?
O22 C25 C24 112.0(4) . . ?
C26 C25 C24 121.2(5) . . ?
C25 C26 C27 120.9(5) . . ?
C28 C27 C26 120.0(5) . . ?
C27 C28 C23 120.9(5) . . ?
N32 N31 C31 113.9(4) . . ?
N32 N31 P1 113.2(3) . . ?
C31 N31 P1 122.9(4) . . ?
C32 N32 N31 111.2(4) . . ?
C32 N32 Ni1 128.6(3) . . ?
N31 N32 Ni1 118.0(3) . . ?
C34 O31 Ni1 128.9(3) . . ?
C34 O31 Er1 132.4(3) . . ?
Ni1 O31 Er1 93.75(15) . . ?
C35 O32 C39 116.7(4) . . ?
N32 C32 C33 125.2(4) . . ?
C38 C33 C34 120.1(5) . . ?
C38 C33 C32 116.5(4) . . ?
C34 C33 C32 123.4(5) . . ?
O31 C34 C33 124.9(5) . . ?
O31 C34 C35 118.0(4) . . ?
C33 C34 C35 117.1(5) . . ?
O32 C35 C36 125.4(5) . . ?
O32 C35 C34 113.1(4) . . ?
C36 C35 C34 121.5(5) . . ?
C35 C36 C37 120.0(5) . . ?
C38 C37 C36 119.7(5) . . ?
C37 C38 C33 121.4(5) . . ?
Cl1 C40 Cl2 109.9(4) . . ?
Cl1 C40 Cl3 111.4(3) . . ?
Cl2 C40 Cl3 110.1(3) . . ?
O42' Cl4 O42' 117.3(13) 2_655 . ?
O42' Cl4 O41 93.2(11) 2_655 . ?
O42' Cl4 O41 121.5(9) . . ?
O42' Cl4 O41 121.5(9) 2_655 2_655 ?
O42' Cl4 O41 93.2(11) . 2_655 ?
O41 Cl4 O41 112.5(6) . 2_655 ?
O42' Cl4 O42 106.2(6) 2_655 . ?
O42' Cl4 O42 23.8(7) . . ?
O41 Cl4 O42 103.9(6) . . ?
O41 Cl4 O42 116.1(6) 2_655 . ?
O42' Cl4 O42 23.8(7) 2_655 2_655 ?
O42' Cl4 O42 106.2(6) . 2_655 ?
O41 Cl4 O42 116.1(6) . 2_655 ?
O41 Cl4 O42 103.9(6) 2_655 2_655 ?
O42 Cl4 O42 104.6(6) . 2_655 ?
O51 O50 O51" 90.0(11) . . ?
O51 O50 O51' 14.2(10) . . ?
O51" O50 O51' 84.7(8) . . ?
O51' O51 O50 148(2) . . ?
O51' O51 O51" 105.0(17) . . ?
O50 O51 O51" 59.1(10) . . ?
O51 O51' O50 18.3(13) . . ?
O51" O51" O50 102(3) 2_657 . ?
O51" O51" O51 90.0(18) 2_657 . ?
O50 O51" O51 30.9(6) . . ?
O51" O51" O52 156(3) 2_657 1_556 ?
O50 O51" O52 100.9(9) . 1_556 ?
O51 O51" O52 106.9(9) . 1_556 ?
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
Er1 O11 2.358(4) 2_556 ?
Er1 O11 2.358(4) . ?
Er1 O21 2.360(3) 2_556 ?
Er1 O21 2.360(3) . ?
Er1 O31 2.366(4) . ?
Er1 O31 2.366(4) 2_556 ?
Er1 O12 2.873(4) 2_556 ?
Er1 O12 2.873(4) . ?
Er1 Ni1 3.2440(6) . ?
Er1 Ni1 3.2440(6) 2_556 ?
Ni1 O11 2.048(4) . ?
Ni1 N22 2.049(4) . ?
Ni1 N32 2.054(4) . ?
Ni1 O31 2.070(4) . ?
Ni1 O21 2.070(3) . ?
Ni1 N12 2.071(4) . ?
S1 P1 1.9265(17) . ?
P1 N31 1.660(4) . ?
P1 N11 1.664(5) . ?
P1 N21 1.670(5) . ?
N11 N12 1.458(6) . ?
N11 C11 1.463(7) . ?
N12 C12 1.295(7) . ?
O11 C14 1.318(7) . ?
O12 C15 1.376(6) . ?
O12 C19 1.440(6) . ?
C12 C13 1.432(7) . ?
C13 C18 1.405(7) . ?
C13 C14 1.421(7) . ?
C14 C15 1.410(7) . ?
C15 C16 1.375(7) . ?
C16 C17 1.411(7) . ?
C17 C18 1.356(7) . ?
N21 N22 1.452(6) . ?
N21 C21 1.457(7) . ?
N22 C22 1.290(6) . ?
O21 C24 1.314(6) . ?
O22 C25 1.364(6) . ?
O22 C29 1.417(6) . ?
C22 C23 1.431(7) . ?
C23 C24 1.412(7) . ?
C23 C28 1.423(7) . ?
C24 C25 1.439(7) . ?
C25 C26 1.372(7) . ?
C26 C27 1.382(8) . ?
C27 C28 1.377(7) . ?
N31 N32 1.457(5) . ?
N31 C31 1.458(6) . ?
N32 C32 1.291(7) . ?
O31 C34 1.325(6) . ?
O32 C35 1.368(6) . ?
O32 C39 1.412(6) . ?
C32 C33 1.457(7) . ?
C33 C38 1.409(7) . ?
C33 C34 1.413(7) . ?
C34 C35 1.417(7) . ?
C35 C36 1.388(7) . ?
C36 C37 1.397(7) . ?
C37 C38 1.360(8) . ?
C40 Cl1 1.746(6) . ?
C40 Cl2 1.753(6) . ?
C40 Cl3 1.771(7) . ?
Cl4 O42' 1.347(12) 2_655 ?
Cl4 O42' 1.347(12) . ?
Cl4 O41 1.396(6) . ?
Cl4 O41 1.396(6) 2_655 ?
Cl4 O42 1.520(11) . ?
Cl4 O42 1.520(11) 2_655 ?
O50 O51 0.859(13) . ?
O50 O51" 1.438(19) . ?
O50 O51' 1.471(13) . ?
O51 O51' 0.672(13) . ?
O51 O51" 1.67(2) . ?
O51" O51" 0.90(3) 2_657 ?
O51" O52 1.760(17) 1_556 ?
O52 O51" 1.760(17) 1_554 ?
