#------------------------------------------------------------------------------
#$Date: 2023-04-20 14:53:48 +0300 (Thu, 20 Apr 2023) $
#$Revision: 282777 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/52/00/1520015.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_1520015
loop_
_publ_author_name
'Moreno Pineda, Eufemio'
'Chilton, Nicholas F.'
'Tuna, Floriana'
'Winpenny, Richard E. P.'
'McInnes, Eric J. L.'
_publ_section_title
;
 Systematic Study of a Family of Butterfly-Like {M ₂ Ln
 ₂ } Molecular Magnets (M = Mg II , Mn
 III , Co II , Ni II , and Cu
 II ; Ln = Y III , Gd III , Tb
 III , Dy III , Ho III , and Er
 III )
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5930
_journal_page_last               5941
_journal_paper_doi               10.1021/acs.inorgchem.5b00746
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C50 H90 Er2 Ni2 O22, 2(C6 H16 N)'
_chemical_formula_sum            'C62 H122 Er2 N2 Ni2 O22'
_chemical_formula_weight         1699.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 101.5961(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7791(3)
_cell_length_b                   21.3052(2)
_cell_length_c                   18.3054(2)
_cell_measurement_reflns_used    12756
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      29.3390
_cell_measurement_theta_min      3.1460
_cell_volume                     7938.45(17)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector_area_resol_mean 10.3705
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega   73.00   99.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555 -178.0000 -150.0000 26

  2 omega  -27.00   38.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555  -37.0000  -30.0000 65

  3 omega  -29.00   93.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       11.6555   19.0000 -180.0000 122
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0135209000
_diffrn_orient_matrix_UB_12      0.0183130000
_diffrn_orient_matrix_UB_13      -0.0317392000
_diffrn_orient_matrix_UB_21      0.0287828000
_diffrn_orient_matrix_UB_22      -0.0049483000
_diffrn_orient_matrix_UB_23      -0.0145258000
_diffrn_orient_matrix_UB_31      -0.0142482000
_diffrn_orient_matrix_UB_32      -0.0273541000
_diffrn_orient_matrix_UB_33      -0.0186074000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21955
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.038
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.624
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0249
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0187P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0537
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6947
_reflns_number_total             8117
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            NiEr.cif
_cod_data_source_block           NiEr
_cod_original_cell_volume        7938.44(16)
_cod_database_code               1520015
_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.
;
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C27(H27A,H27B), C29(H29A,H29B)
2.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,
 H26B,H26C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2013-10-29
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
Er1 Er 0.25060(2) 0.28854(2) 0.65911(2) 0.01507(4) Uani 1 1 d .
Ni1 Ni 0.25438(2) 0.32104(2) 0.47709(2) 0.01573(8) Uani 1 1 d .
O1 O 0.28292(9) 0.31017(8) 0.78007(9) 0.0210(4) Uani 1 1 d .
O1OH O 0.20413(8) 0.24025(7) 0.43955(8) 0.0141(4) Uani 1 1 d .
O2 O 0.29186(9) 0.27690(8) 0.89607(10) 0.0257(4) Uani 1 1 d .
O4 O 0.16039(10) 0.23184(8) 0.69903(10) 0.0261(4) Uani 1 1 d .
O5 O 0.30291(9) 0.19674(8) 0.69989(9) 0.0225(4) Uani 1 1 d .
O6 O 0.32025(9) 0.29052(7) 0.41077(9) 0.0191(4) Uani 1 1 d .
O7 O 0.31186(9) 0.37470(8) 0.64421(9) 0.0219(4) Uani 1 1 d .
O8 O 0.30899(9) 0.39499(8) 0.52312(9) 0.0225(4) Uani 1 1 d .
O9 O 0.16447(9) 0.36635(8) 0.65249(9) 0.0267(5) Uani 1 1 d .
O10 O 0.18742(9) 0.33658(8) 0.54675(9) 0.0201(4) Uani 1 1 d .
O11 O 0.20779(9) 0.37482(7) 0.39130(9) 0.0209(4) Uani 1 1 d .
C1 C 0.31703(14) 0.29553(11) 0.84329(14) 0.0189(6) Uani 1 1 d .
C2 C 0.39124(14) 0.30610(13) 0.85733(15) 0.0243(6) Uani 1 1 d .
C3 C 0.40176(17) 0.37329(14) 0.88713(19) 0.0458(9) Uani 1 1 d .
H3A H 0.3788 0.4021 0.8506 0.069 Uiso 1 1 calc GR
H3B H 0.4478 0.3829 0.8971 0.069 Uiso 1 1 calc GR
H3C H 0.3853 0.3770 0.9323 0.069 Uiso 1 1 calc GR
C4 C 0.41823(15) 0.29952(15) 0.78637(16) 0.0361(8) Uani 1 1 d .
H4A H 0.4089 0.2582 0.7661 0.054 Uiso 1 1 calc GR
H4B H 0.4649 0.3061 0.7976 0.054 Uiso 1 1 calc GR
H4C H 0.3979 0.3301 0.7506 0.054 Uiso 1 1 calc GR
C5 C 0.42711(15) 0.25976(15) 0.91575(16) 0.0365(8) Uani 1 1 d .
H5A H 0.4120 0.2652 0.9616 0.055 Uiso 1 1 calc GR
H5B H 0.4735 0.2675 0.9242 0.055 Uiso 1 1 calc GR
H5C H 0.4183 0.2176 0.8980 0.055 Uiso 1 1 calc GR
C6 C 0.14839(13) 0.19906(11) 0.64110(14) 0.0174(6) Uani 1 1 d .
C7 C 0.09721(13) 0.14729(12) 0.63157(14) 0.0223(6) Uani 1 1 d .
C8 C 0.05453(15) 0.15252(14) 0.69032(16) 0.0346(7) Uani 1 1 d .
H8A H 0.0814 0.1469 0.7391 0.052 Uiso 1 1 calc GR
H8B H 0.0211 0.1208 0.6815 0.052 Uiso 1 1 calc GR
H8C H 0.0343 0.1932 0.6873 0.052 Uiso 1 1 calc GR
C9 C 0.05405(15) 0.15226(15) 0.55312(16) 0.0370(8) Uani 1 1 d .
H9A H 0.0325 0.1923 0.5475 0.055 Uiso 1 1 calc GR
H9B H 0.0217 0.1195 0.5463 0.055 Uiso 1 1 calc GR
H9C H 0.0810 0.1481 0.5165 0.055 Uiso 1 1 calc GR
C10 C 0.13358(15) 0.08446(12) 0.64001(16) 0.0307(7) Uani 1 1 d .
H10A H 0.1602 0.0813 0.6030 0.046 Uiso 1 1 calc GR
H10B H 0.1023 0.0508 0.6335 0.046 Uiso 1 1 calc GR
H10C H 0.1611 0.0819 0.6888 0.046 Uiso 1 1 calc GR
C11 C 0.30805(12) 0.14178(11) 0.67575(14) 0.0184(6) Uani 1 1 d .
C12 C 0.33794(14) 0.09185(12) 0.73304(14) 0.0221(6) Uani 1 1 d .
C13 C 0.41275(15) 0.09656(16) 0.74244(19) 0.0455(9) Uani 1 1 d .
H13A H 0.4251 0.0874 0.6958 0.068 Uiso 1 1 calc GR
H13B H 0.4333 0.0670 0.7795 0.068 Uiso 1 1 calc GR
H13C H 0.4267 0.1383 0.7580 0.068 Uiso 1 1 calc GR
C14 C 0.31496(16) 0.02646(12) 0.70670(16) 0.0334(8) Uani 1 1 d .
H14A H 0.2679 0.0246 0.6984 0.050 Uiso 1 1 calc GR
H14B H 0.3334 -0.0037 0.7440 0.050 Uiso 1 1 calc GR
H14C H 0.3290 0.0172 0.6610 0.050 Uiso 1 1 calc GR
C15 C 0.31853(17) 0.10584(13) 0.80772(14) 0.0349(8) Uani 1 1 d .
H15A H 0.3343 0.1467 0.8248 0.052 Uiso 1 1 calc GR
H15B H 0.3375 0.0748 0.8437 0.052 Uiso 1 1 calc GR
H15C H 0.2716 0.1048 0.8015 0.052 Uiso 1 1 calc GR
C16 C 0.32532(13) 0.40750(11) 0.59143(14) 0.0187(6) Uani 1 1 d .
C17 C 0.36406(14) 0.46824(12) 0.61379(14) 0.0233(6) Uani 1 1 d .
C18 C 0.3227(2) 0.50855(15) 0.6546(2) 0.0585(11) Uani 1 1 d .
H18A H 0.2808 0.5163 0.6228 0.088 Uiso 1 1 calc GR
H18B H 0.3446 0.5477 0.6682 0.088 Uiso 1 1 calc GR
H18C H 0.3164 0.4871 0.6988 0.088 Uiso 1 1 calc GR
C19 C 0.42865(18) 0.45211(17) 0.6652(2) 0.0752(14) Uani 1 1 d .
H19A H 0.4202 0.4309 0.7085 0.113 Uiso 1 1 calc GR
H19B H 0.4528 0.4900 0.6801 0.113 Uiso 1 1 calc GR
H19C H 0.4539 0.4253 0.6395 0.113 Uiso 1 1 calc GR
C20 C 0.3766(2) 0.50401(14) 0.54615(17) 0.0521(10) Uani 1 1 d .
H20A H 0.4050 0.4799 0.5217 0.078 Uiso 1 1 calc GR
H20B H 0.3969 0.5435 0.5618 0.078 Uiso 1 1 calc GR
H20C H 0.3356 0.5112 0.5122 0.078 Uiso 1 1 calc GR
C21 C 0.09987(13) 0.41203(12) 0.54002(14) 0.0222(6) Uani 1 1 d .
C22 C 0.05790(16) 0.43837(16) 0.59189(17) 0.0423(8) Uani 1 1 d .
H22A H 0.0855 0.4597 0.6328 0.064 Uiso 1 1 calc GR
H22B H 0.0352 0.4047 0.6107 0.064 Uiso 1 1 calc GR
H22C H 0.0265 0.4674 0.5650 0.064 Uiso 1 1 calc GR
C23 C 0.13434(15) 0.46640(13) 0.50781(17) 0.0355(8) Uani 1 1 d .
H23A H 0.1019 0.4937 0.4794 0.053 Uiso 1 1 calc GR
H23B H 0.1619 0.4498 0.4761 0.053 Uiso 1 1 calc GR
H23C H 0.1607 0.4896 0.5479 0.053 Uiso 1 1 calc GR
C24 C 0.05866(16) 0.37452(15) 0.47681(18) 0.0488(9) Uani 1 1 d .
H24A H 0.0379 0.3402 0.4971 0.073 Uiso 1 1 calc GR
H24B H 0.0864 0.3584 0.4451 0.073 Uiso 1 1 calc GR
H24C H 0.0256 0.4012 0.4484 0.073 Uiso 1 1 calc GR
C33 C 0.15332(13) 0.36988(11) 0.58257(14) 0.0171(6) Uani 1 1 d .
N1 N 0.33522(11) 0.19211(10) 1.11976(12) 0.0223(5) Uani 1 1 d .
H1 H 0.2909 0.2067 1.1217 0.027 Uiso 1 1 calc R
C25 C 0.33184(15) 0.16652(13) 1.04249(15) 0.0302(7) Uani 1 1 d .
H25A H 0.3754 0.1534 1.0374 0.036 Uiso 1 1 calc R
H25B H 0.3176 0.1996 1.0065 0.036 Uiso 1 1 calc R
C26 C 0.28546(17) 0.11157(13) 1.02509(17) 0.0411(8) Uani 1 1 d .
H26A H 0.2804 0.1008 0.9733 0.062 Uiso 1 1 calc GR
H26B H 0.2435 0.1227 1.0356 0.062 Uiso 1 1 calc GR
H26C H 0.3030 0.0763 1.0552 0.062 Uiso 1 1 calc GR
C27 C 0.35285(14) 0.14390(12) 1.18005(15) 0.0248(6) Uani 1 1 d .
H27A H 0.3189 0.1120 1.1732 0.030 Uiso 1 1 calc R
H27B H 0.3537 0.1638 1.2279 0.030 Uiso 1 1 calc R
C28 C 0.41838(14) 0.11252(14) 1.18181(17) 0.0361(8) Uani 1 1 d .
H28A H 0.4164 0.0886 1.1370 0.054 Uiso 1 1 calc GR
H28B H 0.4284 0.0851 1.2242 0.054 Uiso 1 1 calc GR
H28C H 0.4520 0.1439 1.1853 0.054 Uiso 1 1 calc GR
C29 C 0.37884(15) 0.24825(12) 1.13379(16) 0.0302(7) Uani 1 1 d .
H29A H 0.4186 0.2401 1.1152 0.036 Uiso 1 1 calc R
H29B H 0.3913 0.2552 1.1871 0.036 Uiso 1 1 calc R
C30 C 0.34651(16) 0.30659(13) 1.09716(17) 0.0370(8) Uani 1 1 d .
H30A H 0.3340 0.2999 1.0443 0.055 Uiso 1 1 calc GR
H30B H 0.3767 0.3411 1.1068 0.055 Uiso 1 1 calc GR
H30C H 0.3082 0.3159 1.1170 0.055 Uiso 1 1 calc GR
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'
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'
Ni Ni 0.3393 1.1124 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Ni1 Er1 Ni1 55.119(9) 7_556 .
O1 Er1 Ni1 145.95(4) . 7_556
O1 Er1 Ni1 149.85(5) . .
O1 Er1 O1OH 138.77(6) . 7_556
O1 Er1 O4 84.37(6) . .
O1 Er1 O5 79.87(6) . .
O1 Er1 O6 134.20(6) . 7_556
O1 Er1 O7 83.59(6) . .
O1 Er1 O9 88.87(6) . .
O1 Er1 O10 139.17(6) . .
O1 Er1 C6 108.97(7) . .
O1 Er1 C33 114.22(7) . .
O1OH Er1 Ni1 35.83(4) 7_556 .
O1OH Er1 Ni1 36.10(4) 7_556 7_556
O1OH Er1 O4 124.26(6) 7_556 .
O1OH Er1 O5 77.53(6) 7_556 .
O1OH Er1 O6 72.48(6) 7_556 7_556
O1OH Er1 O9 124.19(6) 7_556 .
O1OH Er1 O10 71.46(6) 7_556 .
O1OH Er1 C6 98.41(7) 7_556 .
O1OH Er1 C33 98.09(6) 7_556 .
O4 Er1 Ni1 88.17(4) . 7_556
O4 Er1 Ni1 123.83(4) . .
O4 Er1 C6 26.29(6) . .
O4 Er1 C33 86.35(7) . .
O5 Er1 Ni1 66.12(4) . 7_556
O5 Er1 Ni1 112.86(4) . .
O5 Er1 O4 79.86(7) . .
O5 Er1 O6 77.10(6) . 7_556
O5 Er1 O9 153.90(7) . .
O5 Er1 O10 140.87(6) . .
O5 Er1 C6 75.99(7) . .
O5 Er1 C33 159.32(7) . .
O6 Er1 Ni1 75.95(4) 7_556 .
O6 Er1 Ni1 37.93(4) 7_556 7_556
O6 Er1 O4 52.99(6) 7_556 .
O6 Er1 O10 71.28(5) 7_556 .
O6 Er1 C6 26.75(6) 7_556 .
O6 Er1 C33 82.30(6) 7_556 .
O7 Er1 Ni1 66.29(4) . .
O7 Er1 Ni1 113.59(4) . 7_556
O7 Er1 O1OH 78.05(6) . 7_556
O7 Er1 O4 155.10(6) . .
O7 Er1 O5 119.13(7) . .
O7 Er1 O6 142.17(6) . 7_556
O7 Er1 O9 82.40(7) . .
O7 Er1 O10 77.27(6) . .
O7 Er1 C6 162.57(7) . .
O7 Er1 C33 78.88(7) . .
O9 Er1 Ni1 121.28(4) . 7_556
O9 Er1 Ni1 88.52(4) . .
O9 Er1 O4 75.63(6) . .
O9 Er1 O6 94.87(6) . 7_556
O9 Er1 O10 53.31(6) . .
O9 Er1 C6 85.73(7) . .
O9 Er1 C33 26.45(6) . .
O10 Er1 Ni1 37.35(4) . .
O10 Er1 Ni1 74.77(4) . 7_556
O10 Er1 O4 98.27(6) . .
O10 Er1 C6 85.41(6) . .
O10 Er1 C33 26.87(6) . .
C6 Er1 Ni1 100.78(5) . .
C6 Er1 Ni1 62.60(5) . 7_556
C33 Er1 Ni1 98.33(5) . 7_556
C33 Er1 Ni1 62.93(5) . .
C33 Er1 C6 84.81(7) . .
Er1 Ni1 Er1 124.879(9) 7_556 .
O1OH Ni1 Er1 93.12(4) 7_556 7_556
O1OH Ni1 Er1 40.78(5) . 7_556
O1OH Ni1 Er1 40.39(5) 7_556 .
O1OH Ni1 Er1 92.67(4) . .
O1OH Ni1 O1OH 79.98(7) . 7_556
O1OH Ni1 O6 90.44(7) 7_556 .
O1OH Ni1 O6 83.93(6) . .
O1OH Ni1 O10 88.91(7) . .
O1OH Ni1 O10 83.08(6) 7_556 .
O6 Ni1 Er1 45.04(5) . 7_556
O6 Ni1 Er1 130.08(5) . .
O8 Ni1 Er1 140.47(5) . 7_556
O8 Ni1 Er1 82.69(5) . .
O8 Ni1 O1OH 173.93(7) . .
O8 Ni1 O1OH 93.95(6) . 7_556
O8 Ni1 O6 96.05(7) . .
O8 Ni1 O10 90.52(7) . .
O8 Ni1 O11 91.32(7) . .
O10 Ni1 Er1 128.95(5) . 7_556
O10 Ni1 Er1 44.80(4) . .
O10 Ni1 O6 171.09(6) . .
O11 Ni1 Er1 83.14(5) . 7_556
O11 Ni1 Er1 140.25(5) . .
O11 Ni1 O1OH 94.75(7) . .
O11 Ni1 O1OH 174.70(7) . 7_556
O11 Ni1 O6 89.56(7) . .
O11 Ni1 O10 96.33(7) . .
C1 O1 Er1 148.97(16) . .
Ni1 O1OH Er1 103.12(7) . 7_556
Ni1 O1OH Er1 103.78(7) 7_556 7_556
Ni1 O1OH Ni1 100.02(7) . 7_556
C6 O4 Er1 93.22(15) . .
C11 O5 Er1 138.23(16) . .
Ni1 O6 Er1 97.03(7) . 7_556
C6 O6 Er1 94.30(15) 7_556 7_556
C6 O6 Ni1 149.80(16) 7_556 .
C16 O7 Er1 138.43(16) . .
C16 O8 Ni1 126.59(16) . .
C33 O9 Er1 94.30(15) . .
Ni1 O10 Er1 97.85(7) . .
C33 O10 Er1 93.48(14) . .
C33 O10 Ni1 155.24(16) . .
C11 O11 Ni1 126.08(15) 7_556 .
O1 C1 C2 118.5(2) . .
O2 C1 O1 122.6(3) . .
O2 C1 C2 118.7(2) . .
C1 C2 C3 105.3(2) . .
C1 C2 C5 110.8(2) . .
C3 C2 C5 109.8(2) . .
C4 C2 C1 112.1(2) . .
C4 C2 C3 109.8(2) . .
C4 C2 C5 109.0(2) . .
O4 C6 Er1 60.50(13) . .
O4 C6 O6 119.3(2) . 7_556
O4 C6 C7 121.2(2) . .
O6 C6 Er1 58.95(13) 7_556 .
O6 C6 C7 119.5(2) 7_556 .
C7 C6 Er1 175.84(18) . .
C6 C7 C8 111.0(2) . .
C6 C7 C9 108.7(2) . .
C6 C7 C10 107.7(2) . .
C8 C7 C9 109.9(2) . .
C8 C7 C10 109.7(2) . .
C10 C7 C9 109.8(2) . .
O5 C11 C12 117.0(2) . .
O11 C11 O5 125.3(2) 7_556 .
O11 C11 C12 117.6(2) 7_556 .
C13 C12 C11 107.1(2) . .
C14 C12 C11 111.1(2) . .
C14 C12 C13 110.0(2) . .
C14 C12 C15 109.9(2) . .
C15 C12 C11 109.4(2) . .
C15 C12 C13 109.3(2) . .
O7 C16 C17 116.4(2) . .
O8 C16 O7 125.8(2) . .
O8 C16 C17 117.8(2) . .
C18 C17 C16 106.9(2) . .
C18 C17 C19 110.0(3) . .
C18 C17 C20 108.9(3) . .
C19 C17 C16 109.0(2) . .
C19 C17 C20 110.2(3) . .
C20 C17 C16 111.8(2) . .
C22 C21 C23 109.3(2) . .
C22 C21 C24 111.3(3) . .
C24 C21 C23 109.8(2) . .
C33 C21 C22 110.5(2) . .
C33 C21 C23 107.0(2) . .
C33 C21 C24 108.8(2) . .
O9 C33 Er1 59.26(13) . .
O9 C33 O10 118.9(2) . .
O9 C33 C21 121.7(2) . .
O10 C33 Er1 59.66(12) . .
O10 C33 C21 119.4(2) . .
C21 C33 Er1 178.27(18) . .
C27 N1 C25 113.7(2) . .
C29 N1 C25 111.4(2) . .
C29 N1 C27 111.9(2) . .
N1 C25 C26 112.8(2) . .
N1 C27 C28 113.9(2) . .
N1 C29 C30 112.6(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 Ni1 3.4019(3) 7_556
Er1 Ni1 3.4194(3) .
Er1 O1 2.2291(16) .
Er1 O1OH 2.2815(16) 7_556
Er1 O4 2.4611(18) .
Er1 O5 2.2886(17) .
Er1 O6 2.4256(17) 7_556
Er1 O7 2.2812(17) .
Er1 O9 2.4245(17) .
Er1 O10 2.4321(16) .
Er1 C6 2.823(3) .
Er1 C33 2.813(2) .
Ni1 Er1 3.4020(3) 7_556
Ni1 O1OH 2.0610(15) 7_556
Ni1 O1OH 2.0584(16) .
Ni1 O6 2.1067(18) .
Ni1 O8 2.0237(17) .
Ni1 O10 2.0940(18) .
Ni1 O11 2.0261(16) .
O1 C1 1.268(3) .
O1OH Er1 2.2815(16) 7_556
O1OH Ni1 2.0610(15) 7_556
O2 C1 1.252(3) .
O4 C6 1.252(3) .
O5 C11 1.264(3) .
O6 Er1 2.4257(17) 7_556
O6 C6 1.274(3) 7_556
O7 C16 1.268(3) .
O8 C16 1.257(3) .
O9 C33 1.256(3) .
O10 C33 1.274(3) .
O11 C11 1.256(3) 7_556
C1 C2 1.528(4) .
C2 C3 1.532(4) .
C2 C4 1.521(4) .
C2 C5 1.534(4) .
C6 O6 1.274(3) 7_556
C6 C7 1.518(4) .
C7 C8 1.529(4) .
C7 C9 1.536(4) .
C7 C10 1.530(4) .
C11 O11 1.256(3) 7_556
C11 C12 1.535(3) .
C12 C13 1.533(4) .
C12 C14 1.519(4) .
C12 C15 1.530(4) .
C16 C17 1.536(4) .
C17 C18 1.515(4) .
C17 C19 1.516(4) .
C17 C20 1.520(4) .
C21 C22 1.520(4) .
C21 C23 1.540(4) .
C21 C24 1.521(4) .
C21 C33 1.516(3) .
N1 C25 1.504(3) .
N1 C27 1.498(3) .
N1 C29 1.492(3) .
C25 C26 1.509(4) .
C27 C28 1.511(4) .
C29 C30 1.505(4) .
