#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180163 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/59/7105979.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_7105979
loop_
_publ_author_name
'Peter Roesky'
'Asamanjoy Bhunia'
'Yanhua Lan'
'Annie Powell'
'Sven Kureti'
_publ_section_title
;
 Salen-based metal–organic frameworks of nickel and the lanthanides
;
_journal_name_full               Chem.Commun.
_journal_page_first              2035
_journal_paper_doi               10.1039/c0cc04881j
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C69 H97 Er2 N11 Ni3 O36'
_chemical_formula_weight         2167.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.82(3)
_cell_angle_beta                 100.58(3)
_cell_angle_gamma                94.33(3)
_cell_formula_units_Z            2
_cell_length_a                   14.682(3)
_cell_length_b                   15.347(3)
_cell_length_c                   19.140(4)
_cell_measurement_temperature    150(2)
_cell_volume                     4198.0(16)
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    'Diamond 2.1e/3'
_computing_publication_material  'X-STEP32, Microsoft Word'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'area detector'
_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  0.1229
_diffrn_reflns_av_sigmaI/netI    0.1428
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32757
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_T_max  0.7897
_exptl_absorpt_correction_T_min  0.4926
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.259
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.085
_refine_diff_density_max         2.420
_refine_diff_density_min         -4.173
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     943
_refine_ls_number_reflns         16656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0765
_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)+(0.1007P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.1994
_reflns_number_gt                11087
_reflns_number_total             16656
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CC04881J.TXT
_cod_data_source_block           2
_cod_original_cell_volume        4197.9(14)
_cod_database_code               7105979
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
C1 C -0.1071(7) -0.0538(5) -0.0765(5) 0.027(2) Uani 1 1 d . . .
C2 C -0.1988(7) -0.0338(6) -0.0665(6) 0.030(2) Uani 1 1 d . . .
H2 H -0.2357 -0.0034 -0.1004 0.036 Uiso 1 1 calc R . .
C3 C -0.2328(6) -0.0577(6) -0.0096(6) 0.029(2) Uani 1 1 d . . .
C4 C -0.1821(7) -0.1029(6) 0.0427(6) 0.032(2) Uani 1 1 d . . .
H4 H -0.2058 -0.1158 0.0838 0.039 Uiso 1 1 calc R . .
C5 C -0.0971(7) -0.1276(6) 0.0320(6) 0.035(2) Uani 1 1 d . . .
H5 H -0.0629 -0.1605 0.0655 0.042 Uiso 1 1 calc R . .
C6 C -0.0596(7) -0.1054(6) -0.0268(6) 0.030(2) Uani 1 1 d . . .
C7 C 0.0312(7) -0.1335(6) -0.0339(6) 0.035(2) Uani 1 1 d . . .
H7 H 0.0621 -0.1652 0.0020 0.042 Uiso 1 1 calc R . .
C8 C 0.1664(7) -0.1512(6) -0.0863(7) 0.038(3) Uani 1 1 d . . .
H8A H 0.2150 -0.1130 -0.0514 0.046 Uiso 1 1 calc R . .
H8B H 0.1664 -0.2118 -0.0729 0.046 Uiso 1 1 calc R . .
C9 C 0.1851(8) -0.1498(6) -0.1589(6) 0.039(3) Uani 1 1 d . . .
H9A H 0.1535 -0.2028 -0.1902 0.046 Uiso 1 1 calc R . .
H9B H 0.2528 -0.1484 -0.1581 0.046 Uiso 1 1 calc R . .
C10 C 0.1928(8) -0.0221(6) -0.2211(6) 0.035(2) Uani 1 1 d . . .
H10 H 0.2503 -0.0404 -0.2303 0.042 Uiso 1 1 calc R . .
C11 C 0.1623(7) 0.0565(6) -0.2484(6) 0.031(2) Uani 1 1 d . . .
C12 C 0.0711(7) 0.0801(6) -0.2488(6) 0.029(2) Uani 1 1 d . . .
C13 C 0.0464(7) 0.1568(7) -0.2810(6) 0.033(2) Uani 1 1 d . . .
H13 H -0.0147 0.1741 -0.2828 0.040 Uiso 1 1 calc R . .
C14 C 0.1084(7) 0.2059(6) -0.3092(6) 0.034(2) Uani 1 1 d . . .
C15 C 0.2227(7) 0.1069(7) -0.2815(7) 0.040(3) Uani 1 1 d . . .
H15 H 0.2821 0.0874 -0.2841 0.048 Uiso 1 1 calc R . .
C16 C 0.1999(7) 0.1827(6) -0.3102(6) 0.035(2) Uani 1 1 d . . .
H16 H 0.2431 0.2177 -0.3295 0.042 Uiso 1 1 calc R . .
C17 C 0.0845(7) 0.2912(6) -0.3359(6) 0.031(2) Uani 1 1 d . . .
C18 C 0.0084(7) 0.5122(6) -0.2470(7) 0.037(2) Uani 1 1 d . . .
C19 C -0.0022(8) 0.5453(6) -0.1744(6) 0.037(2) Uani 1 1 d . . .
C20 C 0.0685(8) 0.5979(7) -0.1297(7) 0.040(3) Uani 1 1 d . . .
H20 H 0.1240 0.6138 -0.1461 0.048 Uiso 1 1 calc R . .
C21 C 0.0601(8) 0.6280(6) -0.0611(6) 0.035(2) Uani 1 1 d . . .
H21 H 0.1088 0.6664 -0.0313 0.042 Uiso 1 1 calc R . .
C22 C -0.0203(8) 0.6024(6) -0.0350(6) 0.035(2) Uani 1 1 d . . .
C23 C -0.0917(8) 0.5447(6) -0.0790(6) 0.032(2) Uani 1 1 d . . .
C24 C -0.0831(8) 0.5172(6) -0.1492(6) 0.033(2) Uani 1 1 d . . .
H24 H -0.1315 0.4796 -0.1801 0.040 Uiso 1 1 calc R . .
C25 C -0.0280(8) 0.6382(6) 0.0356(6) 0.033(2) Uani 1 1 d . . .
H25 H 0.0230 0.6769 0.0621 0.040 Uiso 1 1 calc R . .
C26 C -0.0966(8) 0.6636(7) 0.1398(7) 0.042(3) Uani 1 1 d . . .
H26A H -0.0739 0.7268 0.1448 0.050 Uiso 1 1 calc R . .
H26B H -0.0546 0.6345 0.1748 0.050 Uiso 1 1 calc R . .
C27 C -0.1930(8) 0.6534(6) 0.1532(6) 0.037(2) Uani 1 1 d . . .
H27A H -0.1929 0.6598 0.2052 0.044 Uiso 1 1 calc R . .
H27B H -0.2305 0.6979 0.1310 0.044 Uiso 1 1 calc R . .
C28 C -0.2799(8) 0.5132(6) 0.1524(6) 0.036(2) Uani 1 1 d . . .
H28 H -0.2895 0.5349 0.1986 0.043 Uiso 1 1 calc R . .
C29 C -0.3211(8) 0.4264(6) 0.1223(6) 0.035(2) Uani 1 1 d . . .
C30 C -0.3192(7) 0.3951(6) 0.0507(6) 0.032(2) Uani 1 1 d . . .
C31 C -0.3624(7) 0.3084(6) 0.0261(6) 0.031(2) Uani 1 1 d . . .
H31 H -0.3666 0.2856 -0.0225 0.038 Uiso 1 1 calc R . .
C32 C -0.3984(7) 0.2564(6) 0.0721(6) 0.032(2) Uani 1 1 d . . .
C33 C -0.3976(8) 0.2888(6) 0.1421(6) 0.036(2) Uani 1 1 d . . .
H33 H -0.4225 0.2525 0.1728 0.043 Uiso 1 1 calc R . .
C34 C -0.3610(8) 0.3730(6) 0.1674(7) 0.040(3) Uani 1 1 d . . .
H34 H -0.3623 0.3959 0.2152 0.048 Uiso 1 1 calc R . .
C35 C -0.4389(8) 0.1615(6) 0.0430(7) 0.038(3) Uani 1 1 d . . .
C36 C -0.6688(8) 0.0341(6) 0.0021(7) 0.042(3) Uani 1 1 d . . .
C37 C 0.0419(7) 0.3653(6) -0.5520(6) 0.033(2) Uani 1 1 d . . .
C38 C 0.0726(7) 0.2850(6) -0.5901(6) 0.033(2) Uani 1 1 d . . .
C39 C 0.1321(8) 0.2333(6) -0.5513(6) 0.038(3) Uani 1 1 d . . .
H39 H 0.1486 0.2460 -0.5008 0.046 Uiso 1 1 calc R . .
C40 C 0.1685(8) 0.1622(6) -0.5862(6) 0.035(2) Uani 1 1 d . A .
C41 C 0.0477(8) 0.2661(7) -0.6646(7) 0.042(3) Uani 1 1 d . . .
H41 H 0.0065 0.3007 -0.6916 0.051 Uiso 1 1 calc R . .
C42 C 0.0831(8) 0.1980(7) -0.6975(7) 0.044(3) Uani 1 1 d . . .
H42 H 0.0668 0.1859 -0.7481 0.053 Uiso 1 1 calc R . .
C43 C 0.1439(7) 0.1437(7) -0.6592(6) 0.037(2) Uani 1 1 d . . .
C44 C 0.1804(8) 0.0743(8) -0.6988(6) 0.044(3) Uani 1 1 d . A .
H44 H 0.1598 0.0648 -0.7492 0.053 Uiso 1 1 calc R . .
C45A C 0.2950(13) -0.0259(11) -0.7181(10) 0.022(3) Uiso 0.50 1 d P A 1
H45A H 0.2517 -0.0611 -0.7587 0.027 Uiso 0.50 1 calc PR A 1
H45B H 0.3356 0.0161 -0.7374 0.027 Uiso 0.50 1 calc PR A 1
C46A C 0.3486(17) -0.0811(14) -0.6770(12) 0.033(5) Uiso 0.50 1 d P A 1
H46A H 0.4128 -0.0741 -0.6862 0.040 Uiso 0.50 1 calc PR A 1
H46B H 0.3233 -0.1427 -0.6941 0.040 Uiso 0.50 1 calc PR A 1
C45B C 0.259(2) -0.0613(18) -0.7121(16) 0.056(7) Uiso 0.50 1 d P A 2
H45C H 0.1988 -0.0986 -0.7280 0.067 Uiso 0.50 1 calc PR A 2
H45D H 0.2805 -0.0456 -0.7555 0.067 Uiso 0.50 1 calc PR A 2
C46B C 0.3174(14) -0.1058(12) -0.6785(10) 0.020(4) Uiso 0.50 1 d P A 2
H46C H 0.3707 -0.1095 -0.7033 0.024 Uiso 0.50 1 calc PR A 2
H46D H 0.2883 -0.1664 -0.6795 0.024 Uiso 0.50 1 calc PR A 2
C47 C 0.4134(8) -0.1050(6) -0.5571(6) 0.038(3) Uani 1 1 d . A .
H47 H 0.4471 -0.1474 -0.5783 0.046 Uiso 1 1 calc R . .
C48 C 0.4327(8) -0.0886(6) -0.4811(6) 0.035(2) Uani 1 1 d . . .
C49 C 0.4930(7) -0.1408(6) -0.4405(6) 0.035(2) Uani 1 1 d . . .
H49 H 0.5245 -0.1827 -0.4646 0.042 Uiso 1 1 calc R . .
C50 C 0.5067(9) -0.1320(7) -0.3672(6) 0.042(3) Uani 1 1 d . . .
H50 H 0.5484 -0.1665 -0.3407 0.050 Uiso 1 1 calc R . .
C51 C 0.4583(7) -0.0713(6) -0.3312(6) 0.032(2) Uani 1 1 d . . .
C52 C 0.4005(9) -0.0194(7) -0.3705(6) 0.041(3) Uani 1 1 d . . .
H52 H 0.3689 0.0218 -0.3459 0.049 Uiso 1 1 calc R . .
C53 C 0.3867(8) -0.0253(7) -0.4457(6) 0.039(3) Uani 1 1 d . A .
C54 C 0.4688(8) -0.0583(7) -0.2520(6) 0.038(2) Uani 1 1 d . . .
C55 C 0.2071(9) 0.6030(7) -0.3563(7) 0.044(3) Uani 1 1 d . . .
H55 H 0.1648 0.6318 -0.3321 0.053 Uiso 1 1 calc R . .
C56 C 0.3560(14) 0.6118(13) -0.3911(14) 0.103(7) Uani 1 1 d . . .
H56A H 0.4091 0.6565 -0.3853 0.155 Uiso 1 1 calc R . .
H56B H 0.3310 0.5950 -0.4422 0.155 Uiso 1 1 calc R . .
H56C H 0.3765 0.5600 -0.3690 0.155 Uiso 1 1 calc R . .
C57 C 0.3075(13) 0.7388(10) -0.3277(10) 0.077(5) Uani 1 1 d . . .
H57A H 0.3696 0.7595 -0.3346 0.116 Uiso 1 1 calc R . .
H57B H 0.3062 0.7446 -0.2764 0.116 Uiso 1 1 calc R . .
H57C H 0.2615 0.7743 -0.3520 0.116 Uiso 1 1 calc R . .
C58 C 0.3984(13) 0.4208(11) 0.1042(10) 0.077(5) Uiso 1 1 d . . .
H58A H 0.3714 0.3962 0.1420 0.116 Uiso 1 1 calc R . .
H58B H 0.3666 0.4721 0.0903 0.116 Uiso 1 1 calc R . .
H58C H 0.4648 0.4388 0.1219 0.116 Uiso 1 1 calc R . .
C59 C 0.3438(16) 0.2685(13) 0.0522(13) 0.103(6) Uiso 1 1 d . . .
H59A H 0.3267 0.2715 0.0994 0.154 Uiso 1 1 calc R . .
H59B H 0.3880 0.2242 0.0486 0.154 Uiso 1 1 calc R . .
H59C H 0.2879 0.2523 0.0150 0.154 Uiso 1 1 calc R . .
C60 C 0.4186(10) 0.3743(9) -0.0136(8) 0.058(3) Uiso 1 1 d . . .
H60 H 0.4487 0.4316 -0.0122 0.070 Uiso 1 1 calc R . .
C61 C -0.3548(14) -0.3332(12) -0.4002(11) 0.089(5) Uiso 1 1 d . . .
H61A H -0.3829 -0.2933 -0.3688 0.133 Uiso 1 1 calc R . .
H61B H -0.4035 -0.3753 -0.4300 0.133 Uiso 1 1 calc R . .
H61C H -0.3232 -0.2991 -0.4309 0.133 Uiso 1 1 calc R . .
C62 C -0.2707(16) -0.3618(14) -0.2777(13) 0.106(7) Uiso 1 1 d . . .
H62A H -0.3116 -0.3178 -0.2648 0.159 Uiso 1 1 calc R . .
H62B H -0.2056 -0.3389 -0.2595 0.159 Uiso 1 1 calc R . .
H62C H -0.2843 -0.4157 -0.2567 0.159 Uiso 1 1 calc R . .
C63 C -0.2422(10) -0.4393(8) -0.3893(8) 0.052(3) Uiso 1 1 d . . .
H63 H -0.1999 -0.4705 -0.3600 0.062 Uiso 1 1 calc R . .
C64 C 0.0764(14) -0.0720(11) -0.5423(11) 0.085(5) Uiso 1 1 d . . .
H64A H 0.0664 -0.0152 -0.5180 0.127 Uiso 1 1 calc R . .
H64B H 0.0170 -0.1005 -0.5702 0.127 Uiso 1 1 calc R . .
H64C H 0.1202 -0.0627 -0.5745 0.127 Uiso 1 1 calc R . .
C65 C 0.1249(14) -0.0964(12) -0.4150(11) 0.083(5) Uiso 1 1 d . . .
H65A H 0.1077 -0.0359 -0.4100 0.125 Uiso 1 1 calc R . .
H65B H 0.1898 -0.0976 -0.3912 0.125 Uiso 1 1 calc R . .
H65C H 0.0844 -0.1341 -0.3928 0.125 Uiso 1 1 calc R . .
C66 C 0.1357(12) -0.2077(10) -0.5079(11) 0.074(4) Uiso 1 1 d . . .
H66 H 0.1312 -0.2234 -0.5578 0.088 Uiso 1 1 calc R . .
C67 C -0.3140(16) 0.3259(14) -0.4111(14) 0.107(7) Uiso 1 1 d . . .
H67A H -0.3395 0.3158 -0.4626 0.161 Uiso 1 1 calc R . .
H67B H -0.3107 0.2693 -0.3917 0.161 Uiso 1 1 calc R . .
H67C H -0.2514 0.3568 -0.4030 0.161 Uiso 1 1 calc R . .
C68 C -0.4534(13) 0.3999(12) -0.4265(11) 0.084(5) Uiso 1 1 d . . .
H68A H -0.4497 0.3742 -0.4748 0.126 Uiso 1 1 calc R . .
H68B H -0.4532 0.4639 -0.4252 0.126 Uiso 1 1 calc R . .
H68C H -0.5110 0.3756 -0.4137 0.126 Uiso 1 1 calc R . .
C69 C -0.3552(15) 0.4012(13) -0.3108(13) 0.094(6) Uiso 1 1 d . . .
H69 H -0.3979 0.4356 -0.2915 0.113 Uiso 1 1 calc R . .
N1 N 0.1483(6) -0.0683(5) -0.1856(5) 0.0318(19) Uani 1 1 d . . .
N2 N 0.0721(6) -0.1179(5) -0.0859(5) 0.0315(19) Uani 1 1 d . . .
N3 N -0.0976(6) 0.6229(5) 0.0668(5) 0.037(2) Uani 1 1 d . . .
N4 N -0.2303(6) 0.5637(5) 0.1199(5) 0.0315(19) Uani 1 1 d . . .
N5 N 0.3536(6) -0.0669(5) -0.6001(5) 0.034(2) Uani 1 1 d . . .
N6 N 0.2409(7) 0.0230(6) -0.6690(6) 0.044(2) Uani 1 1 d . . .
N7 N 0.2854(7) 0.6470(6) -0.3574(6) 0.047(2) Uani 1 1 d . . .
N8 N -0.3736(11) 0.3790(11) -0.3756(9) 0.085(4) Uani 1 1 d . . .
N9 N 0.3870(8) 0.3547(7) 0.0425(7) 0.058(3) Uiso 1 1 d . . .
N10 N -0.2866(9) -0.3813(7) -0.3562(7) 0.060(3) Uiso 1 1 d . . .
N11 N 0.1145(9) -0.1279(8) -0.4894(7) 0.064(3) Uiso 1 1 d . . .
O1 O -0.0759(5) -0.0257(4) -0.1305(4) 0.0315(15) Uani 1 1 d . . .
O2 O 0.0106(5) 0.0390(4) -0.2181(4) 0.0331(16) Uani 1 1 d . . .
O3 O -0.2850(5) 0.4407(4) 0.0054(4) 0.0368(17) Uani 1 1 d . . .
O4 O -0.1678(5) 0.5129(5) -0.0570(4) 0.0408(18) Uani 1 1 d . . .
O5 O 0.3318(6) 0.0273(5) -0.4786(5) 0.047(2) Uani 1 1 d . . .
O6 O 0.2283(6) 0.1207(5) -0.5452(4) 0.050(2) Uani 1 1 d . . .
O7 O -0.0013(6) 0.3082(5) -0.3497(5) 0.047(2) Uani 1 1 d . . .
O8 O 0.1469(5) 0.3487(4) -0.3427(4) 0.0342(16) Uani 1 1 d . . .
O9 O -0.0600(5) 0.4768(5) -0.2940(4) 0.0414(18) Uani 1 1 d . . .
O10 O 0.0893(6) 0.5203(5) -0.2638(4) 0.0432(19) Uani 1 1 d . . .
O11 O -0.4376(7) 0.1103(5) 0.0911(5) 0.056(2) Uani 1 1 d . . .
O12 O -0.4670(6) 0.1444(5) -0.0228(5) 0.050(2) Uani 1 1 d . . .
O13 O 0.0635(6) 0.3784(5) -0.4840(4) 0.0380(18) Uani 1 1 d . . .
O14 O 0.4124(5) -0.0123(5) -0.2254(4) 0.0418(19) Uani 1 1 d . . .
O15 O 0.5325(6) -0.0875(7) -0.2131(5) 0.057(2) Uani 1 1 d . . .
O16 O 0.1823(5) 0.5247(5) -0.3848(4) 0.0380(17) Uani 1 1 d . . .
O17 O 0.0020(5) 0.5843(4) -0.4093(4) 0.0368(18) Uani 1 1 d . . .
O18 O -0.1123(5) 0.4209(5) -0.4511(5) 0.0403(19) Uani 1 1 d . . .
O19 O -0.5974(6) 0.1515(5) -0.1490(4) 0.0428(19) Uani 1 1 d . . .
O20 O -0.6474(6) 0.0407(6) -0.0587(5) 0.051(2) Uani 1 1 d . . .
O21 O -0.4145(6) 0.1069(5) -0.1668(5) 0.0439(19) Uani 1 1 d . . .
O22 O -0.3808(5) -0.0110(6) -0.0555(4) 0.047(2) Uani 1 1 d . . .
O23 O 0.3887(6) 0.2061(5) -0.4110(5) 0.055(2) Uiso 1 1 d . . .
O24 O -0.3090(14) -0.1732(11) -0.2049(11) 0.139(6) Uiso 1 1 d . . .
O25 O -0.2503(7) -0.4568(6) -0.4545(6) 0.061(2) Uiso 1 1 d . . .
O26 O 0.1599(9) -0.2633(8) -0.4710(7) 0.087(3) Uiso 1 1 d . . .
O27 O 0.4118(7) 0.3217(6) -0.0701(6) 0.067(3) Uiso 1 1 d . . .
O28 O -0.2842(9) 0.3830(7) -0.2660(7) 0.081(3) Uiso 1 1 d . . .
O29 O -0.4947(8) 0.3638(7) -0.1766(7) 0.076(3) Uiso 1 1 d . . .
O30 O -0.3053(7) 0.3574(6) -0.1317(6) 0.064(3) Uiso 1 1 d . . .
O31 O -0.2497(6) 0.1946(5) -0.0967(5) 0.054(2) Uiso 1 1 d . . .
O32 O -0.0946(6) 0.1705(5) -0.1529(5) 0.049(2) Uiso 1 1 d . . .
O33 O -0.1360(7) 0.2774(6) -0.2627(6) 0.063(2) Uiso 1 1 d . . .
O34 O 0.4239(11) 0.4632(9) -0.2857(9) 0.104(4) Uiso 1 1 d . . .
O35 O 0.2982(6) 0.3641(5) -0.4150(5) 0.051(2) Uiso 1 1 d . . .
O36 O 0.4756(7) 0.2065(6) -0.2663(5) 0.055(2) Uiso 1 1 d . . .
Ni1 Ni 0.03874(9) -0.04443(7) -0.15480(7) 0.0290(3) Uani 1 1 d . . .
Ni2 Ni -0.19537(10) 0.53573(8) 0.03346(8) 0.0321(3) Uani 1 1 d . . .
Ni3 Ni 0.28857(10) 0.02587(8) -0.57354(8) 0.0370(3) Uani 1 1 d . A .
Er1 Er -0.51771(3) 0.02840(3) -0.10814(3) 0.02783(13) Uani 1 1 d . . .
Er2 Er 0.03654(3) 0.45113(3) -0.38281(3) 0.02978(13) Uani 1 1 d . . .
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'
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
O1 C1 C6 125.5(8) . . ?
O1 C1 C2 118.4(9) . . ?
C6 C1 C2 116.1(9) . . ?
C3 C2 C1 120.9(9) . . ?
C2 C3 C4 122.6(8) . . ?
C2 C3 C36 118.1(9) . 2_455 ?
C4 C3 C36 119.2(10) . 2_455 ?
C5 C4 C3 117.6(10) . . ?
C4 C5 C6 121.7(9) . . ?
C5 C6 C1 120.8(8) . . ?
C5 C6 C7 118.4(9) . . ?
C1 C6 C7 120.8(9) . . ?
N2 C7 C6 124.0(10) . . ?
C9 C8 N2 107.6(9) . . ?
C8 C9 N1 106.6(8) . . ?
N1 C10 C11 124.1(9) . . ?
C15 C11 C12 119.4(9) . . ?
C15 C11 C10 118.4(9) . . ?
C12 C11 C10 121.9(9) . . ?
O2 C12 C11 124.1(9) . . ?
O2 C12 C13 118.6(8) . . ?
C11 C12 C13 117.2(9) . . ?
C14 C13 C12 121.4(9) . . ?
C13 C14 C16 122.3(9) . . ?
C13 C14 C17 120.6(9) . . ?
C16 C14 C17 117.0(9) . . ?
C16 C15 C11 123.1(9) . . ?
C15 C16 C14 116.3(10) . . ?
O8 C17 O7 118.8(9) . . ?
O8 C17 C14 121.1(9) . . ?
O7 C17 C14 120.0(9) . . ?
O8 C17 Er2 59.9(5) . . ?
O7 C17 Er2 58.9(5) . . ?
C14 C17 Er2 178.4(7) . . ?
O9 C18 O10 118.7(10) . . ?
O9 C18 C19 122.0(10) . . ?
O10 C18 C19 119.3(10) . . ?
O9 C18 Er2 60.4(6) . . ?
O10 C18 Er2 58.3(6) . . ?
C19 C18 Er2 177.6(8) . . ?
C20 C19 C24 120.1(10) . . ?
C20 C19 C18 120.1(10) . . ?
C24 C19 C18 119.6(10) . . ?
C19 C20 C21 120.7(11) . . ?
C20 C21 C22 120.4(11) . . ?
C23 C22 C21 119.6(10) . . ?
C23 C22 C25 121.7(10) . . ?
C21 C22 C25 118.6(10) . . ?
O4 C23 C24 117.5(10) . . ?
O4 C23 C22 123.5(10) . . ?
C24 C23 C22 119.0(10) . . ?
C23 C24 C19 120.1(10) . . ?
N3 C25 C22 126.4(10) . . ?
N3 C26 C27 108.1(9) . . ?
N4 C27 C26 104.8(8) . . ?
N4 C28 C29 123.5(10) . . ?
C30 C29 C34 121.6(9) . . ?
C30 C29 C28 120.6(10) . . ?
C34 C29 C28 117.8(10) . . ?
O3 C30 C29 125.2(9) . . ?
O3 C30 C31 118.7(9) . . ?
C29 C30 C31 116.0(9) . . ?
C32 C31 C30 121.2(9) . . ?
C33 C32 C31 121.1(9) . . ?
C33 C32 C35 120.5(10) . . ?
C31 C32 C35 118.4(9) . . ?
C34 C33 C32 120.0(10) . . ?
C33 C34 C29 120.0(10) . . ?
O12 C35 O11 128.7(10) . . ?
O12 C35 C32 117.7(10) . . ?
O11 C35 C32 113.6(10) . . ?
O22 C36 O20 127.0(10) 2_455 . ?
O22 C36 C3 117.1(10) 2_455 2_455 ?
O20 C36 C3 115.9(10) . 2_455 ?
O17 C37 O13 124.7(8) 2_564 . ?
O17 C37 C38 116.6(10) 2_564 . ?
O13 C37 C38 118.6(8) . . ?
C39 C38 C41 119.8(9) . . ?
C39 C38 C37 119.3(9) . . ?
C41 C38 C37 120.7(9) . . ?
C38 C39 C40 120.8(10) . . ?
O6 C40 C43 124.5(8) . . ?
O6 C40 C39 116.0(10) . . ?
C43 C40 C39 119.4(9) . . ?
C42 C41 C38 119.0(10) . . ?
C41 C42 C43 122.6(11) . . ?
C40 C43 C42 118.5(9) . . ?
C40 C43 C44 122.7(9) . . ?
C42 C43 C44 118.7(11) . . ?
N6 C44 C43 123.8(11) . . ?
C46A C45A N6 106.9(16) . . ?
C45A C46A N5 116.5(16) . . ?
C46B C45B N6 115(2) . . ?
C45B C46B N5 113.3(17) . . ?
N5 C47 C48 125.7(9) . . ?
C53 C48 C49 119.6(10) . . ?
C53 C48 C47 120.5(9) . . ?
C49 C48 C47 119.7(9) . . ?
C50 C49 C48 121.3(9) . . ?
C49 C50 C51 119.6(9) . . ?
C52 C51 C50 119.2(10) . . ?
C52 C51 C54 117.9(9) . . ?
C50 C51 C54 122.9(9) . . ?
C51 C52 C53 122.6(9) . . ?
O5 C53 C52 118.5(8) . . ?
O5 C53 C48 123.8(10) . . ?
C52 C53 C48 117.6(10) . . ?
O15 C54 O14 120.6(10) . . ?
O15 C54 C51 121.3(10) . . ?
O14 C54 C51 118.0(10) . . ?
O15 C54 Er1 72.4(6) . 1_655 ?
O14 C54 Er1 49.7(5) . 1_655 ?
C51 C54 Er1 160.3(7) . 1_655 ?
O16 C55 N7 125.4(11) . . ?
O27 C60 N9 124.1(13) . . ?
O25 C63 N10 126.4(14) . . ?
O26 C66 N11 129.3(19) . . ?
N8 C69 O28 127(2) . . ?
C10 N1 C9 120.8(8) . . ?
C10 N1 Ni1 127.1(6) . . ?
C9 N1 Ni1 112.0(7) . . ?
C7 N2 C8 118.2(9) . . ?
C7 N2 Ni1 127.6(7) . . ?
C8 N2 Ni1 113.5(7) . . ?
C25 N3 C26 121.0(9) . . ?
C25 N3 Ni2 124.8(8) . . ?
C26 N3 Ni2 113.3(7) . . ?
C28 N4 C27 120.5(9) . . ?
C28 N4 Ni2 127.2(7) . . ?
C27 N4 Ni2 112.4(7) . . ?
C47 N5 C46A 120.4(11) . . ?
C47 N5 C46B 121.7(9) . . ?
C46A N5 C46B 21.7(10) . . ?
C47 N5 Ni3 125.8(7) . . ?
C46A N5 Ni3 112.3(9) . . ?
C46B N5 Ni3 111.8(8) . . ?
C44 N6 C45A 116.6(11) . . ?
C44 N6 C45B 119.6(14) . . ?
C45A N6 C45B 29.1(11) . . ?
C44 N6 Ni3 126.6(8) . . ?
C45A N6 Ni3 114.7(9) . . ?
C45B N6 Ni3 112.1(12) . . ?
C55 N7 C56 123.4(12) . . ?
C55 N7 C57 122.8(12) . . ?
C56 N7 C57 113.7(13) . . ?
C69 N8 C67 121.5(19) . . ?
C69 N8 C68 127.2(18) . . ?
C67 N8 C68 111.2(16) . . ?
C60 N9 C58 119.1(13) . . ?
C60 N9 C59 126.0(14) . . ?
C58 N9 C59 114.7(15) . . ?
C63 N10 C62 123.2(14) . . ?
C63 N10 C61 118.3(14) . . ?
C62 N10 C61 118.6(14) . . ?
C66 N11 C65 119.3(14) . . ?
C66 N11 C64 121.9(15) . . ?
C65 N11 C64 118.7(13) . . ?
C1 O1 Ni1 126.2(6) . . ?
C12 O2 Ni1 124.7(6) . . ?
C30 O3 Ni2 123.5(7) . . ?
C23 O4 Ni2 126.6(7) . . ?
C53 O5 Ni3 128.8(6) . . ?
C40 O6 Ni3 127.0(7) . . ?
C17 O7 Er2 93.6(6) . . ?
C17 O8 Er2 93.4(6) . . ?
C18 O9 Er2 92.6(6) . . ?
C18 O10 Er2 94.3(7) . . ?
C35 O11 Er1 142.2(8) . 2_455 ?
C35 O12 Er1 140.9(7) . . ?
C37 O13 Er2 146.7(6) . . ?
C54 O14 Er1 105.4(7) . 1_655 ?
C54 O15 Er1 82.8(6) . 1_655 ?
C55 O16 Er2 123.0(7) . . ?
C37 O17 Er2 152.2(7) 2_564 . ?
C36 O20 Er1 136.8(8) . . ?
C36 O22 Er1 149.2(8) 2_455 . ?
N2 Ni1 N1 86.3(4) . . ?
N2 Ni1 O1 95.2(3) . . ?
N1 Ni1 O1 175.5(4) . . ?
N2 Ni1 O2 174.5(4) . . ?
N1 Ni1 O2 94.0(3) . . ?
O1 Ni1 O2 84.9(3) . . ?
N4 Ni2 O3 93.9(3) . . ?
N4 Ni2 O4 175.3(4) . . ?
O3 Ni2 O4 85.6(3) . . ?
N4 Ni2 N3 85.4(4) . . ?
O3 Ni2 N3 173.9(4) . . ?
O4 Ni2 N3 95.5(4) . . ?
O5 Ni3 N6 178.0(5) . . ?
O5 Ni3 O6 84.0(3) . . ?
N6 Ni3 O6 95.4(4) . . ?
O5 Ni3 N5 94.8(4) . . ?
N6 Ni3 N5 85.9(4) . . ?
O6 Ni3 N5 177.7(4) . . ?
O22 Er1 O11 80.5(4) . 2_455 ?
O22 Er1 O12 78.6(3) . . ?
O11 Er1 O12 127.2(3) 2_455 . ?
O22 Er1 O20 126.8(3) . . ?
O11 Er1 O20 75.5(3) 2_455 . ?
O12 Er1 O20 79.4(3) . . ?
O22 Er1 O14 125.2(3) . 1_455 ?
O11 Er1 O14 85.5(3) 2_455 1_455 ?
O12 Er1 O14 144.7(3) . 1_455 ?
O20 Er1 O14 99.5(3) . 1_455 ?
O22 Er1 O21 78.9(3) . . ?
O11 Er1 O21 140.6(3) 2_455 . ?
O12 Er1 O21 80.7(3) . . ?
O20 Er1 O21 142.7(3) . . ?
O14 Er1 O21 79.5(3) 1_455 . ?
O22 Er1 O19 143.8(3) . . ?
O11 Er1 O19 135.1(3) 2_455 . ?
O12 Er1 O19 73.6(3) . . ?
O20 Er1 O19 70.0(3) . . ?
O14 Er1 O19 73.0(3) 1_455 . ?
O21 Er1 O19 74.3(3) . . ?
O22 Er1 O15 76.0(3) . 1_455 ?
O11 Er1 O15 71.3(3) 2_455 1_455 ?
O12 Er1 O15 145.1(3) . 1_455 ?
O20 Er1 O15 135.3(3) . 1_455 ?
O14 Er1 O15 49.4(2) 1_455 1_455 ?
O21 Er1 O15 71.3(3) . 1_455 ?
O19 Er1 O15 116.4(3) . 1_455 ?
O22 Er1 C54 100.3(3) . 1_455 ?
O11 Er1 C54 80.4(3) 2_455 1_455 ?
O12 Er1 C54 151.0(3) . 1_455 ?
O20 Er1 C54 121.0(3) . 1_455 ?
O14 Er1 C54 25.0(3) 1_455 1_455 ?
O21 Er1 C54 70.7(3) . 1_455 ?
O19 Er1 C54 93.4(3) . 1_455 ?
O15 Er1 C54 24.8(3) 1_455 1_455 ?
O17 Er2 O13 106.2(3) . . ?
O17 Er2 O18 78.1(3) . . ?
O13 Er2 O18 77.9(3) . . ?
O17 Er2 O16 76.6(3) . . ?
O13 Er2 O16 81.4(3) . . ?
O18 Er2 O16 141.1(3) . . ?
O17 Er2 O10 85.6(3) . . ?
O13 Er2 O10 151.0(3) . . ?
O18 Er2 O10 130.9(3) . . ?
O16 Er2 O10 75.7(3) . . ?
O17 Er2 O7 153.0(3) . . ?
O13 Er2 O7 85.5(3) . . ?
O18 Er2 O7 80.9(3) . . ?
O16 Er2 O7 130.0(3) . . ?
O10 Er2 O7 95.7(3) . . ?
O17 Er2 O8 151.8(3) . . ?
O13 Er2 O8 75.2(2) . . ?
O18 Er2 O8 128.5(2) . . ?
O16 Er2 O8 75.8(2) . . ?
O10 Er2 O8 82.1(3) . . ?
O7 Er2 O8 54.1(3) . . ?
O17 Er2 O9 83.7(3) . . ?
O13 Er2 O9 151.1(3) . . ?
O18 Er2 O9 77.8(3) . . ?
O16 Er2 O9 127.4(3) . . ?
O10 Er2 O9 54.4(3) . . ?
O7 Er2 O9 75.4(3) . . ?
O8 Er2 O9 108.8(3) . . ?
O17 Er2 C18 84.3(3) . . ?
O13 Er2 C18 169.5(3) . . ?
O18 Er2 C18 104.3(3) . . ?
O16 Er2 C18 102.0(3) . . ?
O10 Er2 C18 27.4(3) . . ?
O7 Er2 C18 84.7(3) . . ?
O8 Er2 C18 95.8(3) . . ?
O9 Er2 C18 27.0(3) . . ?
O17 Er2 C17 174.5(3) . . ?
O13 Er2 C17 78.9(3) . . ?
O18 Er2 C17 105.3(3) . . ?
O16 Er2 C17 102.5(3) . . ?
O10 Er2 C17 88.9(3) . . ?
O7 Er2 C17 27.5(3) . . ?
O8 Er2 C17 26.7(3) . . ?
O9 Er2 C17 92.7(3) . . ?
C18 Er2 C17 90.7(3) . . ?
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
C1 O1 1.304(12) . ?
C1 C6 1.418(14) . ?
C1 C2 1.446(12) . ?
C2 C3 1.350(14) . ?
C3 C4 1.406(15) . ?
C3 C36 1.545(13) 2_455 ?
C4 C5 1.376(14) . ?
C5 C6 1.402(15) . ?
C6 C7 1.457(12) . ?
C7 N2 1.285(14) . ?
C8 C9 1.467(16) . ?
C8 N2 1.512(12) . ?
C9 N1 1.499(12) . ?
C10 N1 1.259(13) . ?
C10 C11 1.432(13) . ?
C11 C15 1.411(14) . ?
C11 C12 1.411(13) . ?
C12 O2 1.311(12) . ?
C12 C13 1.423(14) . ?
C13 C14 1.359(15) . ?
C14 C16 1.418(14) . ?
C14 C17 1.496(13) . ?
C15 C16 1.375(14) . ?
C17 O8 1.257(12) . ?
C17 O7 1.290(12) . ?
C17 Er2 2.793(9) . ?
C18 O9 1.266(14) . ?
C18 O10 1.287(13) . ?
C18 C19 1.470(15) . ?
C18 Er2 2.787(11) . ?
C19 C20 1.367(16) . ?
C19 C24 1.414(15) . ?
C20 C21 1.378(16) . ?
C21 C22 1.408(15) . ?
C22 C23 1.406(16) . ?
C22 C25 1.434(15) . ?
C23 O4 1.340(13) . ?
C23 C24 1.398(14) . ?
C25 N3 1.293(14) . ?
C26 N3 1.468(15) . ?
C26 C27 1.484(15) . ?
C27 N4 1.477(12) . ?
C28 N4 1.303(13) . ?
C28 C29 1.438(14) . ?
C29 C30 1.411(15) . ?
C29 C34 1.421(15) . ?
C30 O3 1.311(12) . ?
C30 C31 1.425(14) . ?
C31 C32 1.392(15) . ?
C32 C33 1.380(15) . ?
C32 C35 1.540(14) . ?
C33 C34 1.367(14) . ?
C35 O12 1.245(15) . ?
C35 O11 1.269(14) . ?
C36 O22 1.241(15) 2_455 ?
C36 O20 1.271(15) . ?
C36 C3 1.545(13) 2_455 ?
C37 O17 1.257(12) 2_564 ?
C37 O13 1.273(13) . ?
C37 C38 1.509(12) . ?
C38 C39 1.390(14) . ?
C38 C41 1.399(16) . ?
C39 C40 1.411(12) . ?
C40 O6 1.315(12) . ?
C40 C43 1.372(16) . ?
C41 C42 1.353(15) . ?
C42 C43 1.422(15) . ?
C43 C44 1.438(13) . ?
C44 N6 1.320(14) . ?
C45A C46A 1.40(3) . ?
C45A N6 1.516(19) . ?
C46A N5 1.45(2) . ?
C45B C46B 1.27(3) . ?
C45B N6 1.53(3) . ?
C46B N5 1.54(2) . ?
C47 N5 1.305(14) . ?
C47 C48 1.421(16) . ?
C48 C53 1.412(12) . ?
C48 C49 1.418(14) . ?
C49 C50 1.373(16) . ?
C50 C51 1.413(13) . ?
C51 C52 1.382(14) . ?
C51 C54 1.486(15) . ?
C52 C53 1.408(16) . ?
C53 O5 1.309(13) . ?
C54 O15 1.226(14) . ?
C54 O14 1.270(13) . ?
C54 Er1 2.900(11) 1_655 ?
C55 O16 1.265(13) . ?
C55 N7 1.293(15) . ?
C56 N7 1.429(19) . ?
C57 N7 1.454(18) . ?
C58 N9 1.45(2) . ?
C59 N9 1.47(2) . ?
C60 O27 1.266(17) . ?
C60 N9 1.299(18) . ?
C61 N10 1.48(2) . ?
C62 N10 1.47(3) . ?
C63 O25 1.230(16) . ?
C63 N10 1.320(17) . ?
C64 N11 1.45(2) . ?
C65 N11 1.43(2) . ?
C66 O26 1.196(19) . ?
C66 N11 1.317(19) . ?
C67 N8 1.45(3) . ?
C68 N8 1.46(2) . ?
C69 N8 1.23(3) . ?
C69 O28 1.29(2) . ?
N1 Ni1 1.860(8) . ?
N2 Ni1 1.844(9) . ?
N3 Ni2 1.860(9) . ?
N4 Ni2 1.840(9) . ?
N5 Ni3 1.853(7) . ?
N6 Ni3 1.828(10) . ?
O1 Ni1 1.861(7) . ?
O2 Ni1 1.868(7) . ?
O3 Ni2 1.855(7) . ?
O4 Ni2 1.855(8) . ?
O5 Ni3 1.809(9) . ?
O6 Ni3 1.845(7) . ?
O7 Er2 2.397(7) . ?
O8 Er2 2.421(7) . ?
O9 Er2 2.426(7) . ?
O10 Er2 2.378(8) . ?
O11 Er1 2.253(7) 2_455 ?
O12 Er1 2.271(8) . ?
O13 Er2 2.250(7) . ?
O14 Er1 2.292(8) 1_655 ?
O15 Er1 2.786(9) 1_655 ?
O16 Er2 2.352(7) . ?
O17 C37 1.257(12) 2_564 ?
O17 Er2 2.228(6) . ?
O18 Er2 2.318(7) . ?
O19 Er1 2.418(7) . ?
O20 Er1 2.288(7) . ?
O21 Er1 2.373(8) . ?
O22 C36 1.241(15) 2_455 ?
O22 Er1 2.233(7) . ?
Er1 O11 2.253(7) 2_455 ?
Er1 O14 2.292(8) 1_455 ?
Er1 O15 2.786(9) 1_455 ?
Er1 C54 2.900(11) 1_455 ?
