#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:55:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179943 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/38/7023858.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_7023858
loop_
_publ_author_name
'Liu, Baolin'
'Liu, Qingxia'
'Xiao, Hongping'
'Zhang, Wu'
'Tao, Ruojie'
_publ_section_title
;
 Family of dumbbell Ni4Ln2 (Ln = Pr, Sm, Eu, Gd, Tb, Ho, Er) complexes:
 syntheses, structures, luminescent and magnetic properties.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5047
_journal_page_last               5055
_journal_paper_doi               10.1039/c3dt32935f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         '2(C60 H58 Er2 N8 Ni4 O24), 15(H2 O)'
_chemical_formula_sum            'C120 H146 Er4 N16 Ni8 O63'
_chemical_formula_weight         3959.25
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.104(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   12.596(2)
_cell_length_b                   18.121(3)
_cell_length_c                   15.466(3)
_cell_measurement_reflns_used    4656
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.53
_cell_volume                     3485.7(10)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2005)'
_computing_data_reduction        'SAINT(Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0678
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17154
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    3.534
_exptl_absorpt_correction_T_max  0.7189
_exptl_absorpt_correction_T_min  0.3394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2005)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.886
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1978
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.761
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0369
_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)+(0.0429P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0890
_reflns_number_gt                4549
_reflns_number_total             6131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32935f.txt
_cod_data_source_block           1262
_cod_original_cell_volume        3485.7(11)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7023858
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Er1 Er 0.082875(11) 1.053841(8) 0.596556(10) 0.02343(4) Uani 1 1 d .
Ni1 Ni 0.31226(3) 1.04849(2) 0.70768(3) 0.02666(11) Uani 1 1 d .
Ni2 Ni 0.15993(3) 0.89367(2) 0.70900(3) 0.02779(12) Uani 1 1 d .
C1 C 0.2546(3) 0.7850(2) 0.6161(3) 0.0439(12) Uani 1 1 d .
H1A H 0.2993 0.8199 0.5908 0.053 Uiso 1 1 calc R
H1B H 0.2501 0.7400 0.5818 0.053 Uiso 1 1 calc R
C2 C 0.3029(3) 0.7689(2) 0.7090(3) 0.0440(12) Uani 1 1 d .
H2A H 0.2624 0.7297 0.7313 0.053 Uiso 1 1 calc R
H2B H 0.3761 0.7517 0.7106 0.053 Uiso 1 1 calc R
C3 C 0.4072(3) 0.87359(19) 0.7700(3) 0.0386(11) Uani 1 1 d .
H3A H 0.4120 0.8916 0.7117 0.046 Uiso 1 1 calc R
H3B H 0.4647 0.8381 0.7854 0.046 Uiso 1 1 calc R
C4 C 0.4266(3) 0.9381(2) 0.8335(3) 0.0399(11) Uani 1 1 d .
H4A H 0.4368 0.9198 0.8931 0.048 Uiso 1 1 calc R
H4B H 0.4915 0.9640 0.8247 0.048 Uiso 1 1 calc R
C5 C 0.2861(3) 1.0015(2) 0.8846(3) 0.0449(12) Uani 1 1 d .
H5 H 0.3155 0.9802 0.9377 0.054 Uiso 1 1 calc R
C6 C 0.1900(3) 1.0446(2) 0.8848(3) 0.0454(12) Uani 1 1 d .
C7 C 0.1311(3) 1.07781(18) 0.8103(2) 0.0322(10) Uani 1 1 d .
C8 C 0.0307(3) 1.1109(2) 0.8167(3) 0.0391(11) Uani 1 1 d .
C9 C -0.0390(3) 1.1444(2) 0.7387(3) 0.0488(12) Uani 1 1 d .
C10 C -0.0058(3) 1.1119(2) 0.8966(3) 0.0625(14) Uani 1 1 d .
H10 H -0.0712 1.1343 0.9010 0.075 Uiso 1 1 calc R
C11 C 0.0532(4) 1.0803(3) 0.9697(4) 0.0835(18) Uani 1 1 d .
H11 H 0.0276 1.0814 1.0229 0.100 Uiso 1 1 calc R
C12 C 0.1493(4) 1.0476(3) 0.9640(3) 0.0715(16) Uani 1 1 d .
H12 H 0.1887 1.0266 1.0139 0.086 Uiso 1 1 calc R
C13 C 0.2850(3) 0.8113(2) 0.8548(3) 0.0412(11) Uani 1 1 d .
H13A H 0.3047 0.8511 0.8962 0.049 Uiso 1 1 calc R
H13B H 0.3303 0.7692 0.8737 0.049 Uiso 1 1 calc R
C14 C 0.1691(3) 0.7909(2) 0.8541(3) 0.0474(12) Uani 1 1 d .
H14A H 0.1550 0.7425 0.8280 0.057 Uiso 1 1 calc R
H14B H 0.1541 0.7890 0.9137 0.057 Uiso 1 1 calc R
C15 C 0.0033(3) 0.8524(2) 0.8183(3) 0.0413(11) Uani 1 1 d .
H15 H -0.0146 0.8240 0.8640 0.050 Uiso 1 1 calc R
C16 C -0.0815(3) 0.8983(2) 0.7731(2) 0.0349(10) Uani 1 1 d .
C17 C -0.0706(2) 0.94571(18) 0.7013(2) 0.0280(9) Uani 1 1 d .
C18 C -0.1631(2) 0.98213(19) 0.6581(2) 0.0298(9) Uani 1 1 d .
C19 C -0.1702(2) 1.02154(19) 0.5734(2) 0.0295(9) Uani 1 1 d .
C20 C -0.2584(3) 0.9761(2) 0.6928(3) 0.0480(12) Uani 1 1 d .
H20 H -0.3185 1.0021 0.6662 0.058 Uiso 1 1 calc R
C21 C -0.2671(3) 0.9339(3) 0.7640(3) 0.0599(14) Uani 1 1 d .
H21 H -0.3317 0.9319 0.7859 0.072 Uiso 1 1 calc R
C22 C -0.1799(3) 0.8941(2) 0.8032(3) 0.0515(13) Uani 1 1 d .
H22 H -0.1866 0.8638 0.8507 0.062 Uiso 1 1 calc R
C23 C 0.4732(3) 1.0607(2) 0.5914(3) 0.0386(11) Uani 1 1 d .
H23 H 0.5419 1.0509 0.5794 0.046 Uiso 1 1 calc R
C24 C 0.4127(2) 1.11116(19) 0.5330(3) 0.0322(10) Uani 1 1 d .
C25 C 0.3019(2) 1.12804(17) 0.5343(2) 0.0266(9) Uani 1 1 d .
C26 C 0.2460(2) 1.17212(18) 0.4656(2) 0.0287(9) Uani 1 1 d .
C27 C 0.1292(3) 1.18993(18) 0.4588(2) 0.0316(10) Uani 1 1 d .
C28 C 0.3037(3) 1.2010(2) 0.4042(3) 0.0413(11) Uani 1 1 d .
H28 H 0.2682 1.2315 0.3606 0.050 Uiso 1 1 calc R
C29 C 0.4127(3) 1.1864(2) 0.4050(3) 0.0508(12) Uani 1 1 d .
H29 H 0.4491 1.2078 0.3635 0.061 Uiso 1 1 calc R
C30 C 0.4647(3) 1.1406(2) 0.4671(3) 0.0474(12) Uani 1 1 d .
H30 H 0.5362 1.1284 0.4659 0.057 Uiso 1 1 calc R
N1 N 0.1471(2) 0.81584(16) 0.6149(2) 0.0409(10) Uani 1 1 d .
H1C H 0.1010 0.7803 0.6256 0.049 Uiso 1 1 calc R
H1D H 0.1228 0.8359 0.5622 0.049 Uiso 1 1 calc R
N2 N 0.3035(2) 0.83480(15) 0.7668(2) 0.0336(8) Uani 1 1 d .
N3 N 0.3358(2) 0.98899(16) 0.8201(2) 0.0342(8) Uani 1 1 d .
N4 N 0.0992(2) 0.84602(16) 0.8037(2) 0.0392(9) Uani 1 1 d .
O1 O 0.16929(16) 1.07874(12) 0.73541(16) 0.0293(6) Uani 1 1 d .
O2 O -0.02501(18) 1.12860(13) 0.66124(17) 0.0378(7) Uani 1 1 d .
O3 O -0.1112(2) 1.1863(2) 0.7542(2) 0.0936(12) Uani 1 1 d .
O4 O 0.02472(16) 0.95567(11) 0.67692(16) 0.0288(6) Uani 1 1 d .
O5 O -0.08882(15) 1.01656(12) 0.53134(15) 0.0260(6) Uani 1 1 d .
O6 O -0.25317(17) 1.05463(13) 0.54135(17) 0.0372(7) Uani 1 1 d .
O7 O 0.44937(17) 1.02770(13) 0.65576(17) 0.0364(7) Uani 1 1 d .
O8 O 0.25425(15) 1.10525(12) 0.59807(15) 0.0282(6) Uani 1 1 d .
O9 O 0.07074(16) 1.15100(12) 0.50107(17) 0.0336(7) Uani 1 1 d .
O10 O 0.09305(19) 1.24173(15) 0.41007(19) 0.0509(8) Uani 1 1 d .
O11 O 0.22349(16) 0.96748(11) 0.63913(15) 0.0247(6) Uani 1 1 d D
H11A H 0.2553 0.9469 0.5905 0.030 Uiso 1 1 calc RD
O1W O 0.39439(18) 1.13650(13) 0.77571(18) 0.0426(8) Uani 1 1 d .
H1WA H 0.3641 1.1693 0.8027 0.051 Uiso 1 1 d R
H1WB H 0.4106 1.1006 0.8107 0.051 Uiso 1 1 d R
O2W O 0.7140(2) 0.19243(19) 0.6321(2) 0.0812(12) Uani 1 1 d .
H2WA H 0.7211 0.1567 0.5979 0.097 Uiso 1 1 d R
H2WB H 0.7757 0.2024 0.6604 0.097 Uiso 1 1 d R
O3W O 0.4688(3) 0.1356(2) 0.9536(3) 0.1088(16) Uani 1 1 d .
H3WA H 0.4281 0.1450 0.9056 0.131 Uiso 1 1 d R
H3WB H 0.4451 0.1594 0.9939 0.131 Uiso 1 1 d R
O4W O 0.5755(3) 0.1902(2) 0.7481(3) 0.0791(13) Uani 0.75 1 d P
H4WA H 0.5957 0.2349 0.7551 0.095 Uiso 0.75 1 d PR
H4WB H 0.6289 0.1630 0.7673 0.095 Uiso 0.75 1 d PR
O5W O 0.9053(3) 0.2733(2) 0.5768(3) 0.0716(15) Uani 0.75 1 d P
H5WA H 0.9649 0.2754 0.5578 0.086 Uiso 0.75 1 d PR
H5WB H 0.8906 0.2281 0.5831 0.086 Uiso 0.75 1 d PR
O6W O 0.3004(10) 0.8950(7) 0.0848(8) 0.077(4) Uani 0.25 1 d P
H6WA H 0.2661 0.8590 0.0585 0.092 Uiso 0.25 1 d PR
H6WB H 0.3464 0.9094 0.0538 0.092 Uiso 0.25 1 d PR
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
O2 Er1 O9 80.86(9) . .
O2 Er1 O1 72.38(8) . .
O9 Er1 O1 115.24(8) . .
O2 Er1 O5 77.54(8) . .
O9 Er1 O5 88.92(8) . .
O1 Er1 O5 136.95(8) . .
O2 Er1 O8 111.96(8) . .
O9 Er1 O8 70.64(7) . .
O1 Er1 O8 67.25(8) . .
O5 Er1 O8 154.91(8) . .
O2 Er1 O4 87.71(9) . .
O9 Er1 O4 158.21(7) . .
O1 Er1 O4 78.19(8) . .
O5 Er1 O4 70.44(8) . .
O8 Er1 O4 131.11(7) . .
O2 Er1 O5 142.57(8) . 3_576
O9 Er1 O5 83.28(8) . 3_576
O1 Er1 O5 144.70(7) . 3_576
O5 Er1 O5 68.45(8) . 3_576
O8 Er1 O5 94.11(8) . 3_576
O4 Er1 O5 95.03(8) . 3_576
O2 Er1 O11 138.20(9) . .
O9 Er1 O11 131.02(8) . .
O1 Er1 O11 69.37(8) . .
O5 Er1 O11 121.83(7) . .
O8 Er1 O11 67.34(7) . .
O4 Er1 O11 68.69(7) . .
O5 Er1 O11 75.86(7) 3_576 .
O2 Er1 Er1 110.69(6) . 3_576
O9 Er1 Er1 85.26(6) . 3_576
O1 Er1 Er1 159.34(6) . 3_576
O5 Er1 Er1 34.46(6) . 3_576
O8 Er1 Er1 126.01(6) . 3_576
O4 Er1 Er1 81.49(6) . 3_576
O5 Er1 Er1 33.99(5) 3_576 3_576
O11 Er1 Er1 99.70(5) . 3_576
O1 Ni1 O8 79.70(9) . .
O1 Ni1 N3 88.65(11) . .
O8 Ni1 N3 167.36(10) . .
O1 Ni1 O11 82.53(9) . .
O8 Ni1 O11 80.45(9) . .
N3 Ni1 O11 93.26(11) . .
O1 Ni1 O7 168.55(10) . .
O8 Ni1 O7 88.86(9) . .
N3 Ni1 O7 102.70(11) . .
O11 Ni1 O7 95.20(9) . .
O1 Ni1 O1W 94.24(9) . .
O8 Ni1 O1W 96.81(10) . .
N3 Ni1 O1W 88.88(11) . .
O11 Ni1 O1W 176.07(9) . .
O7 Ni1 O1W 87.53(10) . .
N4 Ni2 O11 162.19(11) . .
N4 Ni2 N1 103.64(13) . .
O11 Ni2 N1 94.14(11) . .
N4 Ni2 O4 90.86(11) . .
O11 Ni2 O4 83.59(9) . .
N1 Ni2 O4 104.00(10) . .
N4 Ni2 N2 82.73(12) . .
O11 Ni2 N2 100.12(10) . .
N1 Ni2 N2 85.41(11) . .
O4 Ni2 N2 169.70(11) . .
N1 C1 C2 108.8(3) . .
N1 C1 H1A 109.9 . .
C2 C1 H1A 109.9 . .
N1 C1 H1B 109.9 . .
C2 C1 H1B 109.9 . .
H1A C1 H1B 108.3 . .
N2 C2 C1 112.5(3) . .
N2 C2 H2A 109.1 . .
C1 C2 H2A 109.1 . .
N2 C2 H2B 109.1 . .
C1 C2 H2B 109.1 . .
H2A C2 H2B 107.8 . .
N2 C3 C4 116.0(3) . .
N2 C3 H3A 108.3 . .
C4 C3 H3A 108.3 . .
N2 C3 H3B 108.3 . .
C4 C3 H3B 108.3 . .
H3A C3 H3B 107.4 . .
N3 C4 C3 110.6(3) . .
N3 C4 H4A 109.5 . .
C3 C4 H4A 109.5 . .
N3 C4 H4B 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 108.1 . .
N3 C5 C6 127.8(4) . .
N3 C5 H5 116.1 . .
C6 C5 H5 116.1 . .
C7 C6 C12 118.8(4) . .
C7 C6 C5 124.5(4) . .
C12 C6 C5 116.5(4) . .
O1 C7 C6 120.4(3) . .
O1 C7 C8 120.5(3) . .
C6 C7 C8 119.1(4) . .
C10 C8 C7 119.5(4) . .
C10 C8 C9 118.5(3) . .
C7 C8 C9 122.0(4) . .
O3 C9 O2 122.4(4) . .
O3 C9 C8 116.5(4) . .
O2 C9 C8 121.0(3) . .
C11 C10 C8 121.1(4) . .
C11 C10 H10 119.5 . .
C8 C10 H10 119.5 . .
C12 C11 C10 119.9(5) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C6 121.6(4) . .
C11 C12 H12 119.2 . .
C6 C12 H12 119.2 . .
N2 C13 C14 111.0(3) . .
N2 C13 H13A 109.4 . .
C14 C13 H13A 109.4 . .
N2 C13 H13B 109.4 . .
C14 C13 H13B 109.4 . .
H13A C13 H13B 108.0 . .
N4 C14 C13 109.6(3) . .
N4 C14 H14A 109.8 . .
C13 C14 H14A 109.8 . .
N4 C14 H14B 109.8 . .
C13 C14 H14B 109.8 . .
H14A C14 H14B 108.2 . .
N4 C15 C16 128.2(4) . .
N4 C15 H15 115.9 . .
C16 C15 H15 115.9 . .
C22 C16 C17 119.6(3) . .
C22 C16 C15 115.8(4) . .
C17 C16 C15 124.6(3) . .
O4 C17 C18 121.2(3) . .
O4 C17 C16 120.4(3) . .
C18 C17 C16 118.4(3) . .
C20 C18 C17 118.6(3) . .
C20 C18 C19 116.2(3) . .
C17 C18 C19 125.0(3) . .
O6 C19 O5 121.0(3) . .
O6 C19 C18 121.1(3) . .
O5 C19 C18 117.8(3) . .
C21 C20 C18 122.7(4) . .
C21 C20 H20 118.7 . .
C18 C20 H20 118.7 . .
C20 C21 C22 119.5(4) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C21 C22 C16 121.0(4) . .
C21 C22 H22 119.5 . .
C16 C22 H22 119.5 . .
O7 C23 C24 130.4(3) . .
O7 C23 H23 114.8 . .
C24 C23 H23 114.8 . .
C30 C24 C23 116.2(3) . .
C30 C24 C25 119.9(3) . .
C23 C24 C25 123.7(3) . .
O8 C25 C26 120.7(3) . .
O8 C25 C24 120.7(3) . .
C26 C25 C24 118.5(3) . .
C28 C26 C25 118.2(3) . .
C28 C26 C27 119.1(3) . .
C25 C26 C27 122.7(3) . .
O10 C27 O9 122.9(3) . .
O10 C27 C26 117.9(3) . .
O9 C27 C26 119.2(3) . .
C26 C28 C29 122.9(3) . .
C26 C28 H28 118.5 . .
C29 C28 H28 118.5 . .
C30 C29 C28 119.1(4) . .
C30 C29 H29 120.5 . .
C28 C29 H29 120.5 . .
C29 C30 C24 121.2(3) . .
C29 C30 H30 119.4 . .
C24 C30 H30 119.4 . .
C1 N1 Ni2 106.8(2) . .
C1 N1 H1C 110.4 . .
Ni2 N1 H1C 110.4 . .
C1 N1 H1D 110.4 . .
Ni2 N1 H1D 110.4 . .
H1C N1 H1D 108.6 . .
C3 N2 C13 111.9(3) . .
C3 N2 C2 108.8(3) . .
C13 N2 C2 109.6(3) . .
C3 N2 Ni2 117.1(2) . .
C13 N2 Ni2 106.2(2) . .
C2 N2 Ni2 102.8(2) . .
C5 N3 C4 118.1(3) . .
C5 N3 Ni1 123.4(3) . .
C4 N3 Ni1 117.6(2) . .
C15 N4 C14 118.3(3) . .
C15 N4 Ni2 126.0(3) . .
C14 N4 Ni2 115.1(2) . .
C7 O1 Ni1 130.6(2) . .
C7 O1 Er1 129.3(2) . .
Ni1 O1 Er1 93.18(10) . .
C9 O2 Er1 137.3(2) . .
C17 O4 Ni2 128.0(2) . .
C17 O4 Er1 128.66(19) . .
Ni2 O4 Er1 103.16(9) . .
C19 O5 Er1 120.8(2) . .
C19 O5 Er1 126.0(2) . 3_576
Er1 O5 Er1 111.55(8) . 3_576
C23 O7 Ni1 123.5(2) . .
C25 O8 Ni1 130.52(19) . .
C25 O8 Er1 130.7(2) . .
Ni1 O8 Er1 90.94(9) . .
C27 O9 Er1 140.7(2) . .
Ni2 O11 Ni1 116.19(12) . .
Ni2 O11 Er1 104.45(9) . .
Ni1 O11 Er1 89.62(8) . .
Ni2 O11 H11A 114.5 . .
Ni1 O11 H11A 114.5 . .
Er1 O11 H11A 114.5 . .
Ni1 O1W H1WA 123.7 . .
Ni1 O1W H1WB 77.7 . .
H1WA O1W H1WB 107.7 . .
H2WA O2W H2WB 107.7 . .
H3WA O3W H3WB 107.7 . .
H4WA O4W H4WB 107.7 . .
H5WA O5W H5WB 107.8 . .
H6WA O6W H6WB 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Er1 O2 2.261(2) .
Er1 O9 2.287(2) .
Er1 O1 2.294(2) .
Er1 O5 2.337(2) .
Er1 O8 2.348(2) .
Er1 O4 2.353(2) .
Er1 O5 2.365(2) 3_576
Er1 O11 2.377(2) .
Er1 Er1 3.8876(5) 3_576
Ni1 O1 1.993(2) .
Ni1 O8 2.018(2) .
Ni1 N3 2.027(3) .
Ni1 O11 2.038(2) .
Ni1 O7 2.051(2) .
Ni1 O1W 2.092(2) .
Ni2 N4 1.957(3) .
Ni2 O11 1.968(2) .
Ni2 N1 2.015(3) .
Ni2 O4 2.035(2) .
Ni2 N2 2.167(3) .
C1 N1 1.462(4) .
C1 C2 1.497(6) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N2 1.491(5) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 N2 1.477(4) .
C3 C4 1.521(5) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 N3 1.458(5) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 N3 1.279(5) .
C5 C6 1.441(6) .
C5 H5 0.9300 .
C6 C7 1.403(5) .
C6 C12 1.403(6) .
C7 O1 1.322(4) .
C7 C8 1.418(5) .
C8 C10 1.386(6) .
C8 C9 1.502(6) .
C9 O3 1.238(5) .
C9 O2 1.271(5) .
C10 C11 1.375(7) .
C10 H10 0.9300 .
C11 C12 1.363(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 N2 1.478(5) .
C13 C14 1.505(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N4 1.470(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N4 1.269(4) .
C15 C16 1.444(5) .
C15 H15 0.9300 .
C16 C22 1.393(5) .
C16 C17 1.427(5) .
C17 O4 1.327(4) .
C17 C18 1.411(4) .
C18 C20 1.395(5) .
C18 C19 1.482(5) .
C19 O6 1.239(4) .
C19 O5 1.301(4) .
C20 C21 1.359(6) .
C20 H20 0.9300 .
C21 C22 1.373(6) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 O7 1.239(5) .
C23 C24 1.420(5) .
C23 H23 0.9300 .
C24 C30 1.401(5) .
C24 C25 1.432(4) .
C25 O8 1.300(4) .
C25 C26 1.423(5) .
C26 C28 1.387(5) .
C26 C27 1.494(4) .
C27 O10 1.244(4) .
C27 O9 1.272(4) .
C28 C29 1.397(5) .
C28 H28 0.9300 .
C29 C30 1.358(6) .
C29 H29 0.9300 .
C30 H30 0.9300 .
N1 H1C 0.9000 .
N1 H1D 0.9000 .
O5 Er1 2.365(2) 3_576
O11 H11A 0.9800 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O2W H2WA 0.8501 .
O2W H2WB 0.8500 .
O3W H3WA 0.8499 .
O3W H3WB 0.8501 .
O4W H4WA 0.8500 .
O4W H4WB 0.8500 .
O5W H5WA 0.8493 .
O5W H5WB 0.8496 .
O6W H6WA 0.8501 .
O6W H6WB 0.8499 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C O10 0.90 2.45 3.165(4) 136.5 3_576
N1 H1D O9 0.90 2.49 3.090(3) 124.4 3_576
O11 H11A O6 0.98 2.04 2.902(4) 146.3 3_576
O1W H1WB N3 0.85 2.25 2.885(4) 132.1 .
O2W H2WA O6 0.85 2.09 2.925(4) 166.5 1_645
O2W H2WB O3 0.85 1.89 2.667(4) 151.9 1_645
O3W H3WA O1W 0.85 1.99 2.763(5) 150.2 1_545
O3W H3WB O5W 0.85 1.89 2.734(6) 169.9 4_566
O4W H4WB O6W 0.85 2.55 3.199(12) 134.4 3_666
O5W H5WA O3W 0.85 2.28 2.734(6) 113.3 4_665
O5W H5WB O2 0.85 2.33 2.998(5) 135.7 1_645
O6W H6WB O3W 0.85 2.49 3.108(14) 130.8 3_666
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 -54.8(4) . .
N2 C3 C4 N3 -51.2(4) . .
N3 C5 C6 C7 3.4(7) . .
N3 C5 C6 C12 177.8(4) . .
C12 C6 C7 O1 177.2(4) . .
C5 C6 C7 O1 -8.5(6) . .
C12 C6 C7 C8 -2.2(6) . .
C5 C6 C7 C8 172.1(4) . .
O1 C7 C8 C10 -177.5(3) . .
C6 C7 C8 C10 1.9(5) . .
O1 C7 C8 C9 3.5(5) . .
C6 C7 C8 C9 -177.1(3) . .
C10 C8 C9 O3 17.2(6) . .
C7 C8 C9 O3 -163.7(4) . .
C10 C8 C9 O2 -161.3(4) . .
C7 C8 C9 O2 17.8(5) . .
C7 C8 C10 C11 -0.9(6) . .
C9 C8 C10 C11 178.2(4) . .
C8 C10 C11 C12 0.1(8) . .
C10 C11 C12 C6 -0.4(8) . .
C7 C6 C12 C11 1.4(7) . .
C5 C6 C12 C11 -173.3(5) . .
N2 C13 C14 N4 -43.7(4) . .
N4 C15 C16 C22 179.8(4) . .
N4 C15 C16 C17 0.2(6) . .
C22 C16 C17 O4 173.8(3) . .
C15 C16 C17 O4 -6.7(5) . .
C22 C16 C17 C18 -5.4(5) . .
C15 C16 C17 C18 174.2(3) . .
O4 C17 C18 C20 -172.8(3) . .
C16 C17 C18 C20 6.4(5) . .
O4 C17 C18 C19 12.9(5) . .
C16 C17 C18 C19 -168.0(3) . .
C20 C18 C19 O6 8.4(5) . .
C17 C18 C19 O6 -177.2(3) . .
C20 C18 C19 O5 -167.6(3) . .
C17 C18 C19 O5 6.9(5) . .
C17 C18 C20 C21 -3.2(6) . .
C19 C18 C20 C21 171.6(4) . .
C18 C20 C21 C22 -1.1(7) . .
C20 C21 C22 C16 2.2(7) . .
C17 C16 C22 C21 1.1(6) . .
C15 C16 C22 C21 -178.5(4) . .
O7 C23 C24 C30 178.4(4) . .
O7 C23 C24 C25 -6.6(6) . .
C30 C24 C25 O8 -175.5(3) . .
C23 C24 C25 O8 9.7(5) . .
C30 C24 C25 C26 2.7(5) . .
C23 C24 C25 C26 -172.1(3) . .
O8 C25 C26 C28 173.6(3) . .
C24 C25 C26 C28 -4.6(5) . .
O8 C25 C26 C27 -4.7(5) . .
C24 C25 C26 C27 177.1(3) . .
C28 C26 C27 O10 -14.7(5) . .
C25 C26 C27 O10 163.5(3) . .
C28 C26 C27 O9 163.8(3) . .
C25 C26 C27 O9 -18.0(5) . .
C25 C26 C28 C29 2.6(6) . .
C27 C26 C28 C29 -179.1(4) . .
C26 C28 C29 C30 1.6(6) . .
C28 C29 C30 C24 -3.6(6) . .
C23 C24 C30 C29 176.6(4) . .
C25 C24 C30 C29 1.4(6) . .
C2 C1 N1 Ni2 46.5(3) . .
N4 Ni2 N1 C1 -103.9(2) . .
O11 Ni2 N1 C1 77.3(2) . .
O4 Ni2 N1 C1 161.7(2) . .
N2 Ni2 N1 C1 -22.6(2) . .
C4 C3 N2 C13 -52.9(4) . .
C4 C3 N2 C2 -174.1(3) . .
C4 C3 N2 Ni2 70.0(4) . .
C14 C13 N2 C3 164.7(3) . .
C14 C13 N2 C2 -74.6(4) . .
C14 C13 N2 Ni2 35.8(3) . .
C1 C2 N2 C3 -92.6(3) . .
C1 C2 N2 C13 144.8(3) . .
C1 C2 N2 Ni2 32.2(3) . .
N4 Ni2 N2 C3 -141.5(3) . .
O11 Ni2 N2 C3 20.7(3) . .
N1 Ni2 N2 C3 114.1(3) . .
O4 Ni2 N2 C3 -89.6(6) . .
N4 Ni2 N2 C13 -15.6(2) . .
O11 Ni2 N2 C13 146.6(2) . .
N1 Ni2 N2 C13 -120.0(2) . .
O4 Ni2 N2 C13 36.2(7) . .
N4 Ni2 N2 C2 99.4(2) . .
O11 Ni2 N2 C2 -98.4(2) . .
N1 Ni2 N2 C2 -5.0(2) . .
O4 Ni2 N2 C2 151.3(5) . .
C6 C5 N3 C4 -174.7(4) . .
C6 C5 N3 Ni1 16.2(6) . .
C3 C4 N3 C5 121.0(4) . .
C3 C4 N3 Ni1 -69.2(3) . .
O1 Ni1 N3 C5 -21.9(3) . .
O8 Ni1 N3 C5 -44.6(7) . .
O11 Ni1 N3 C5 -104.3(3) . .
O7 Ni1 N3 C5 159.6(3) . .
O1W Ni1 N3 C5 72.4(3) . .
O1 Ni1 N3 C4 168.9(2) . .
O8 Ni1 N3 C4 146.1(4) . .
O11 Ni1 N3 C4 86.5(2) . .
O7 Ni1 N3 C4 -9.6(3) . .
O1W Ni1 N3 C4 -96.8(2) . .
C16 C15 N4 C14 -175.1(4) . .
C16 C15 N4 Ni2 -3.6(6) . .
C13 C14 N4 C15 -157.7(4) . .
C13 C14 N4 Ni2 29.9(4) . .
O11 Ni2 N4 C15 79.9(5) . .
N1 Ni2 N4 C15 -96.2(3) . .
O4 Ni2 N4 C15 8.5(3) . .
N2 Ni2 N4 C15 -179.6(3) . .
O11 Ni2 N4 C14 -108.4(4) . .
N1 Ni2 N4 C14 75.6(3) . .
O4 Ni2 N4 C14 -179.8(3) . .
N2 Ni2 N4 C14 -7.9(3) . .
C6 C7 O1 Ni1 -7.4(5) . .
C8 C7 O1 Ni1 172.0(2) . .
C6 C7 O1 Er1 135.3(3) . .
C8 C7 O1 Er1 -45.3(4) . .
O8 Ni1 O1 C7 -166.1(3) . .
N3 Ni1 O1 C7 18.8(3) . .
O11 Ni1 O1 C7 112.3(3) . .
O7 Ni1 O1 C7 -168.5(4) . .
O1W Ni1 O1 C7 -69.9(3) . .
O8 Ni1 O1 Er1 41.88(8) . .
N3 Ni1 O1 Er1 -133.18(10) . .
O11 Ni1 O1 Er1 -39.72(8) . .
O7 Ni1 O1 Er1 39.5(5) . .
O1W Ni1 O1 Er1 138.04(9) . .
O2 Er1 O1 C7 45.7(3) . .
O9 Er1 O1 C7 116.2(3) . .
O5 Er1 O1 C7 -2.1(3) . .
O8 Er1 O1 C7 169.6(3) . .
O4 Er1 O1 C7 -45.7(3) . .
O5 Er1 O1 C7 -127.6(2) 3_576 .
O11 Er1 O1 C7 -117.1(3) . .
Er1 Er1 O1 C7 -56.3(3) 3_576 .
O2 Er1 O1 Ni1 -161.72(11) . .
O9 Er1 O1 Ni1 -91.23(10) . .
O5 Er1 O1 Ni1 150.48(9) . .
O8 Er1 O1 Ni1 -37.75(8) . .
O4 Er1 O1 Ni1 106.93(9) . .
O5 Er1 O1 Ni1 24.99(17) 3_576 .
O11 Er1 O1 Ni1 35.48(8) . .
Er1 Er1 O1 Ni1 96.26(16) 3_576 .
O3 C9 O2 Er1 -175.8(3) . .
C8 C9 O2 Er1 2.6(6) . .
O9 Er1 O2 C9 -144.8(3) . .
O1 Er1 O2 C9 -24.5(3) . .
O5 Er1 O2 C9 124.3(4) . .
O8 Er1 O2 C9 -80.0(3) . .
O4 Er1 O2 C9 53.9(3) . .
O5 Er1 O2 C9 149.1(3) 3_576 .
O11 Er1 O2 C9 0.0(4) . .
Er1 Er1 O2 C9 133.9(3) 3_576 .
C18 C17 O4 Ni2 -164.9(2) . .
C16 C17 O4 Ni2 16.0(4) . .
C18 C17 O4 Er1 20.7(4) . .
C16 C17 O4 Er1 -158.4(2) . .
N4 Ni2 O4 C17 -15.2(3) . .
O11 Ni2 O4 C17 -178.2(3) . .
N1 Ni2 O4 C17 89.1(3) . .
N2 Ni2 O4 C17 -66.4(6) . .
N4 Ni2 O4 Er1 160.33(12) . .
O11 Ni2 O4 Er1 -2.70(9) . .
N1 Ni2 O4 Er1 -95.38(12) . .
N2 Ni2 O4 Er1 109.1(5) . .
O2 Er1 O4 C17 33.1(3) . .
O9 Er1 O4 C17 -25.0(4) . .
O1 Er1 O4 C17 105.6(3) . .
O5 Er1 O4 C17 -44.5(3) . .
O8 Er1 O4 C17 150.6(2) . .
O5 Er1 O4 C17 -109.5(3) 3_576 .
O11 Er1 O4 C17 177.8(3) . .
Er1 Er1 O4 C17 -78.2(3) 3_576 .
O2 Er1 O4 Ni2 -142.35(10) . .
O9 Er1 O4 Ni2 159.55(18) . .
O1 Er1 O4 Ni2 -69.87(10) . .
O5 Er1 O4 Ni2 140.07(12) . .
O8 Er1 O4 Ni2 -24.85(15) . .
O5 Er1 O4 Ni2 75.07(10) 3_576 .
O11 Er1 O4 Ni2 2.38(8) . .
Er1 Er1 O4 Ni2 106.34(9) 3_576 .
O6 C19 O5 Er1 126.1(3) . .
C18 C19 O5 Er1 -57.9(4) . .
O6 C19 O5 Er1 -69.8(4) . 3_576
C18 C19 O5 Er1 106.2(3) . 3_576
O2 Er1 O5 C19 -29.7(2) . .
O9 Er1 O5 C19 -110.6(2) . .
O1 Er1 O5 C19 16.6(3) . .
O8 Er1 O5 C19 -145.2(2) . .
O4 Er1 O5 C19 62.3(2) . .
O5 Er1 O5 C19 166.2(3) 3_576 .
O11 Er1 O5 C19 109.9(2) . .
Er1 Er1 O5 C19 166.2(3) 3_576 .
O2 Er1 O5 Er1 164.08(11) . 3_576
O9 Er1 O5 Er1 83.20(10) . 3_576
O1 Er1 O5 Er1 -149.61(9) . 3_576
O8 Er1 O5 Er1 48.5(2) . 3_576
O4 Er1 O5 Er1 -103.91(11) . 3_576
O5 Er1 O5 Er1 0.0 3_576 3_576
O11 Er1 O5 Er1 -56.34(12) . 3_576
C24 C23 O7 Ni1 -8.4(6) . .
O1 Ni1 O7 C23 16.4(7) . .
O8 Ni1 O7 C23 14.0(3) . .
N3 Ni1 O7 C23 -171.1(3) . .
O11 Ni1 O7 C23 94.3(3) . .
O1W Ni1 O7 C23 -82.8(3) . .
C26 C25 O8 Ni1 -175.6(2) . .
C24 C25 O8 Ni1 2.6(4) . .
C26 C25 O8 Er1 44.6(4) . .
C24 C25 O8 Er1 -137.2(3) . .
O1 Ni1 O8 C25 168.6(3) . .
N3 Ni1 O8 C25 -168.2(5) . .
O11 Ni1 O8 C25 -107.3(3) . .
O7 Ni1 O8 C25 -11.8(3) . .
O1W Ni1 O8 C25 75.5(3) . .
O1 Ni1 O8 Er1 -40.63(8) . .
N3 Ni1 O8 Er1 -17.5(5) . .
O11 Ni1 O8 Er1 43.43(8) . .
O7 Ni1 O8 Er1 138.89(9) . .
O1W Ni1 O8 Er1 -133.73(9) . .
O2 Er1 O8 C25 -113.8(3) . .
O9 Er1 O8 C25 -42.6(2) . .
O1 Er1 O8 C25 -172.2(3) . .
O5 Er1 O8 C25 -5.6(4) . .
O4 Er1 O8 C25 139.1(2) . .
O5 Er1 O8 C25 38.8(3) 3_576 .
O11 Er1 O8 C25 111.6(3) . .
Er1 Er1 O8 C25 26.1(3) 3_576 .
O2 Er1 O8 Ni1 95.61(10) . .
O9 Er1 O8 Ni1 166.74(11) . .
O1 Er1 O8 Ni1 37.14(8) . .
O5 Er1 O8 Ni1 -156.19(14) . .
O4 Er1 O8 Ni1 -11.53(14) . .
O5 Er1 O8 Ni1 -111.86(9) 3_576 .
O11 Er1 O8 Ni1 -39.04(8) . .
Er1 Er1 O8 Ni1 -124.58(6) 3_576 .
O10 C27 O9 Er1 -179.8(2) . .
C26 C27 O9 Er1 1.8(5) . .
O2 Er1 O9 C27 136.6(4) . .
O1 Er1 O9 C27 71.1(4) . .
O5 Er1 O9 C27 -145.8(4) . .
O8 Er1 O9 C27 19.4(3) . .
O4 Er1 O9 C27 -164.1(3) . .
O5 Er1 O9 C27 -77.4(4) 3_576 .
O11 Er1 O9 C27 -12.8(4) . .
Er1 Er1 O9 C27 -111.5(4) 3_576 .
N4 Ni2 O11 Ni1 27.0(4) . .
N1 Ni2 O11 Ni1 -156.83(12) . .
O4 Ni2 O11 Ni1 99.52(12) . .
N2 Ni2 O11 Ni1 -70.77(13) . .
N4 Ni2 O11 Er1 -69.8(3) . .
N1 Ni2 O11 Er1 106.33(11) . .
O4 Ni2 O11 Er1 2.69(9) . .
N2 Ni2 O11 Er1 -167.60(10) . .
O1 Ni1 O11 Ni2 -67.96(12) . .
O8 Ni1 O11 Ni2 -148.70(12) . .
N3 Ni1 O11 Ni2 20.25(13) . .
O7 Ni1 O11 Ni2 123.33(12) . .
O1 Ni1 O11 Er1 37.99(9) . .
O8 Ni1 O11 Er1 -42.76(8) . .
N3 Ni1 O11 Er1 126.20(10) . .
O7 Ni1 O11 Er1 -130.72(9) . .
O2 Er1 O11 Ni2 57.47(15) . .
O9 Er1 O11 Ni2 -171.47(9) . .
O1 Er1 O11 Ni2 82.48(10) . .
O5 Er1 O11 Ni2 -50.78(13) . .
O8 Er1 O11 Ni2 155.58(12) . .
O4 Er1 O11 Ni2 -2.48(9) . .
O5 Er1 O11 Ni2 -103.75(10) 3_576 .
Er1 Er1 O11 Ni2 -79.31(9) 3_576 .
O2 Er1 O11 Ni1 -59.53(14) . .
O9 Er1 O11 Ni1 71.53(13) . .
O1 Er1 O11 Ni1 -34.52(8) . .
O5 Er1 O11 Ni1 -167.78(8) . .
O8 Er1 O11 Ni1 38.58(8) . .
O4 Er1 O11 Ni1 -119.48(10) . .
O5 Er1 O11 Ni1 139.25(9) 3_576 .
Er1 Er1 O11 Ni1 163.69(6) 3_576 .
