#------------------------------------------------------------------------------
#$Date: 2019-11-17 11:26:38 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229581 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/52/7045262.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_7045262
loop_
_publ_author_name
'Pei, Shaomin'
'Hu, Zhaobo'
'Chen, Zilu'
'Yu, Shui'
'Li, Bo'
'Liang, Yuning'
'Liu, Dongcheng'
'Yao, Di'
'Liang, Fupei'
_publ_section_title
;
 Heterometallic hexanuclear Ni₄M₂ (M = Dy, Y)
 complexes: structure and single-molecule magnet for the Dy(iii)
 derivative.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1801
_journal_page_last               1807
_journal_paper_doi               10.1039/c7dt04003b
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C28 H62 N8 Ni4 O22 Y2, H2 O'
_chemical_formula_sum            'C28 H64 N8 Ni4 O23 Y2'
_chemical_formula_weight         1293.53
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-17 deposited with the CCDC.
2018-01-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.786(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.6575(10)
_cell_length_b                   12.7612(6)
_cell_length_c                   17.9948(9)
_cell_measurement_reflns_used    6254
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.10
_cell_measurement_theta_min      2.32
_cell_volume                     4626.1(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18512
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.019
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         1.889
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.163
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4084
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+6.3121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0572
_refine_ls_wR_factor_ref         0.0616
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3456
_reflns_number_total             4084
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04003b2.cif
_cod_data_source_block           AAAA
_cod_depositor_comments
'Adding full bibliography for 7045261--7045262.cif.'
_cod_database_code               7045262
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.368
_shelx_estimated_absorpt_t_max   0.505
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
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Y1 Y 0.20840(2) 0.04081(2) 0.05721(2) 0.02330(9) Uani 1 1 d . . .
Ni1 Ni 0.35982(2) 0.07602(3) 0.10722(2) 0.02433(10) Uani 1 1 d . . .
Ni2 Ni 0.23858(2) 0.30151(3) 0.07156(2) 0.02074(10) Uani 1 1 d . . .
O1 O 0.18553(11) 0.00903(18) 0.18300(12) 0.0377(5) Uani 1 1 d . . .
O2 O 0.11260(11) 0.09811(18) 0.09972(12) 0.0380(5) Uani 1 1 d . . .
C1 C 0.13182(16) 0.0583(2) 0.16538(18) 0.0326(7) Uani 1 1 d . . .
C2 C 0.09011(18) 0.0728(3) 0.2229(2) 0.0500(10) Uani 1 1 d . . .
H2A H 0.0754 0.1442 0.2219 0.075 Uiso 1 1 calc R U .
H2B H 0.1159 0.0563 0.2727 0.075 Uiso 1 1 calc R U .
H2C H 0.0523 0.0271 0.2109 0.075 Uiso 1 1 calc R U .
O3 O 0.14528(12) -0.11764(19) 0.03602(14) 0.0509(7) Uani 1 1 d . . .
O4 O 0.14466(13) -0.02023(19) -0.06275(13) 0.0497(7) Uani 1 1 d . . .
C3 C 0.12143(16) -0.0955(3) -0.03220(19) 0.0357(8) Uani 1 1 d . . .
C4 C 0.06418(19) -0.1574(3) -0.0770(2) 0.0553(10) Uani 1 1 d . . .
H4A H 0.0595 -0.2213 -0.0504 0.083 Uiso 1 1 calc R U .
H4B H 0.0722 -0.1737 -0.1262 0.083 Uiso 1 1 calc R U .
H4C H 0.0242 -0.1170 -0.0829 0.083 Uiso 1 1 calc R U .
O5 O 0.29537(10) -0.06385(15) 0.11606(11) 0.0297(5) Uani 1 1 d . . .
O6 O 0.35665(14) -0.1562(2) 0.21033(14) 0.0580(7) Uani 1 1 d . . .
C5 C 0.31099(16) -0.1494(2) 0.15338(17) 0.0318(7) Uani 1 1 d . . .
C6 C 0.27148(18) -0.2443(3) 0.12261(19) 0.0435(9) Uani 1 1 d . . .
H6A H 0.2864 -0.3032 0.1550 0.065 Uiso 1 1 calc R U .
H6B H 0.2773 -0.2587 0.0722 0.065 Uiso 1 1 calc R U .
H6C H 0.2254 -0.2317 0.1209 0.065 Uiso 1 1 calc R U .
O7 O 0.41331(10) 0.20390(16) 0.09042(12) 0.0334(5) Uani 1 1 d . . .
O8 O 0.51497(14) 0.1461(3) 0.1292(2) 0.1018(13) Uani 1 1 d . . .
C7 C 0.47481(16) 0.2183(3) 0.11109(19) 0.0427(9) Uani 1 1 d . . .
C8 C 0.4994(2) 0.3288(3) 0.1092(3) 0.0747(14) Uani 1 1 d . . .
H8A H 0.4938 0.3655 0.1539 0.112 Uiso 1 1 calc R U .
H8B H 0.4746 0.3637 0.0646 0.112 Uiso 1 1 calc R U .
H8C H 0.5456 0.3280 0.1078 0.112 Uiso 1 1 calc R U .
O9 O 0.19190(9) 0.19371(14) -0.00639(10) 0.0210(4) Uani 1 1 d . . .
H9 H 0.1518 0.2043 -0.0279 0.032 Uiso 1 1 d R U .
N1 N 0.39194(12) 0.0714(2) 0.22375(14) 0.0320(6) Uani 1 1 d . . .
H1A H 0.4041 0.0066 0.2390 0.038 Uiso 1 1 calc R U .
H1B H 0.4267 0.1137 0.2386 0.038 Uiso 1 1 calc R U .
C9 C 0.33608(15) 0.1061(2) 0.25697(16) 0.0305(7) Uani 1 1 d . . .
H9A H 0.3530 0.1309 0.3086 0.037 Uiso 1 1 calc R U .
H9B H 0.3066 0.0474 0.2590 0.037 Uiso 1 1 calc R U .
O10 O 0.28057(9) 0.16386(14) 0.13055(10) 0.0212(4) Uani 1 1 d . . .
C10 C 0.29786(14) 0.1934(2) 0.20884(15) 0.0251(6) Uani 1 1 d . . .
H10 H 0.2568 0.2057 0.2262 0.030 Uiso 1 1 calc R U .
C11 C 0.33695(15) 0.2950(2) 0.21696(16) 0.0302(7) Uani 1 1 d . . .
H11A H 0.3440 0.3198 0.2691 0.036 Uiso 1 1 calc R U .
H11B H 0.3800 0.2826 0.2055 0.036 Uiso 1 1 calc R U .
N2 N 0.30107(12) 0.37585(19) 0.16483(13) 0.0296(6) Uani 1 1 d . . .
H2D H 0.3299 0.4168 0.1486 0.036 Uiso 1 1 calc R U .
H2E H 0.2771 0.4156 0.1892 0.036 Uiso 1 1 calc R U .
N3 N 0.15475(12) 0.3221(2) 0.11828(14) 0.0306(6) Uani 1 1 d . . .
H3A H 0.1297 0.2647 0.1110 0.037 Uiso 1 1 calc R U .
H3B H 0.1673 0.3336 0.1682 0.037 Uiso 1 1 calc R U .
C12 C 0.11680(15) 0.4121(2) 0.08078(17) 0.0310(7) Uani 1 1 d . . .
H12A H 0.0964 0.4482 0.1171 0.037 Uiso 1 1 calc R U .
H12B H 0.0816 0.3872 0.0395 0.037 Uiso 1 1 calc R U .
C13 C 0.16074(15) 0.4884(2) 0.04923(16) 0.0278(7) Uani 1 1 d . . .
H13 H 0.1918 0.5208 0.0922 0.033 Uiso 1 1 calc R U .
O11 O 0.19827(9) 0.43235(14) 0.00428(10) 0.0229(4) Uani 1 1 d . . .
C14 C 0.11910(16) 0.5745(3) 0.00376(18) 0.0357(7) Uani 1 1 d . . .
H14A H 0.0891 0.6035 0.0330 0.043 Uiso 1 1 calc R U .
H14B H 0.1478 0.6304 -0.0065 0.043 Uiso 1 1 calc R U .
N4 N 0.08038(13) 0.5313(2) -0.06921(15) 0.0356(6) Uani 1 1 d . . .
H4D H 0.0689 0.5823 -0.1033 0.043 Uiso 1 1 calc R U .
H4E H 0.0436 0.5003 -0.0620 0.043 Uiso 1 1 calc R U .
O12 O 0.5000 0.8628(6) 0.2500 0.228(5) Uani 1 2 d S T P
H12 H 0.5379 0.8354 0.2687 0.343 Uiso 1 1 d R U .
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'
Y Y -2.7962 3.5667 '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
O9 Y1 O5 138.84(7) . .
O9 Y1 O10 73.32(6) . .
O5 Y1 O10 78.25(7) . .
O9 Y1 O2 81.63(7) . .
O5 Y1 O2 130.41(7) . .
O10 Y1 O2 94.75(7) . .
O9 Y1 O3 129.54(7) . .
O5 Y1 O3 85.71(8) . .
O10 Y1 O3 155.18(7) . .
O2 Y1 O3 81.29(9) . .
O9 Y1 O4 80.36(7) . .
O5 Y1 O4 116.33(8) . .
O10 Y1 O4 150.93(7) . .
O2 Y1 O4 93.38(9) . .
O3 Y1 O4 53.83(8) . .
O9 Y1 O1 125.17(7) . .
O5 Y1 O1 76.63(7) . .
O10 Y1 O1 79.63(7) . .
O2 Y1 O1 53.92(7) . .
O3 Y1 O1 78.30(8) . .
O4 Y1 O1 126.84(8) . .
O9 Y1 O11 72.23(6) . 7
O5 Y1 O11 71.13(7) . 7
O10 Y1 O11 72.33(6) . 7
O2 Y1 O11 153.17(7) . 7
O3 Y1 O11 120.15(8) . 7
O4 Y1 O11 88.23(7) . 7
O1 Y1 O11 140.66(7) . 7
O9 Y1 C3 104.20(8) . .
O5 Y1 C3 104.15(8) . .
O10 Y1 C3 177.47(8) . .
O2 Y1 C3 84.31(9) . .
O3 Y1 C3 26.99(9) . .
O4 Y1 C3 27.11(9) . .
O1 Y1 C3 101.62(9) . .
O11 Y1 C3 107.56(8) 7 .
O9 Y1 C1 103.98(8) . .
O5 Y1 C1 103.41(8) . .
O10 Y1 C1 86.67(8) . .
O2 Y1 C1 27.09(8) . .
O3 Y1 C1 78.71(9) . .
O4 Y1 C1 111.90(9) . .
O1 Y1 C1 26.83(8) . .
O11 Y1 C1 158.92(8) 7 .
C3 Y1 C1 93.50(10) . .
O9 Y1 Ni1 92.96(5) . .
O5 Y1 Ni1 46.63(5) . .
O10 Y1 Ni1 42.80(4) . .
O2 Y1 Ni1 135.98(6) . .
O3 Y1 Ni1 130.59(6) . .
O4 Y1 Ni1 128.95(6) . .
O1 Y1 Ni1 98.33(5) . .
O11 Y1 Ni1 42.63(4) 7 .
C3 Y1 Ni1 138.62(7) . .
C1 Y1 Ni1 118.77(7) . .
O9 Y1 Ni2 35.98(5) . .
O5 Y1 Ni2 115.07(5) . .
O10 Y1 Ni2 38.70(4) . .
O2 Y1 Ni2 80.00(6) . .
O3 Y1 Ni2 158.21(6) . .
O4 Y1 Ni2 116.33(6) . .
O1 Y1 Ni2 99.35(6) . .
O11 Y1 Ni2 75.34(4) 7 .
C3 Y1 Ni2 138.77(7) . .
C1 Y1 Ni2 89.52(6) . .
Ni1 Y1 Ni2 71.174(11) . .
O7 Ni1 N1 96.40(10) . .
O7 Ni1 N4 95.66(10) . 7
N1 Ni1 N4 103.76(10) . 7
O7 Ni1 O11 96.51(8) . 7
N1 Ni1 O11 163.80(9) . 7
N4 Ni1 O11 84.64(9) 7 7
O7 Ni1 O10 94.29(8) . .
N1 Ni1 O10 84.34(9) . .
N4 Ni1 O10 166.36(9) 7 .
O11 Ni1 O10 84.97(7) 7 .
O7 Ni1 O5 175.27(8) . .
N1 Ni1 O5 88.15(9) . .
N4 Ni1 O5 84.49(9) 7 .
O11 Ni1 O5 78.79(7) 7 .
O10 Ni1 O5 84.83(7) . .
O7 Ni1 Y1 128.50(6) . .
N1 Ni1 Y1 111.74(7) . .
N4 Ni1 Y1 116.70(8) 7 .
O11 Ni1 Y1 52.19(5) 7 .
O10 Ni1 Y1 49.66(5) . .
O5 Ni1 Y1 47.90(5) . .
O9 Ni2 O9 84.91(7) 7 .
O9 Ni2 N3 165.99(8) 7 .
O9 Ni2 N3 93.05(9) . .
O9 Ni2 N2 93.40(9) 7 .
O9 Ni2 N2 164.28(8) . .
N3 Ni2 N2 92.23(10) . .
O9 Ni2 O11 83.46(7) 7 .
O9 Ni2 O11 94.13(7) . .
N3 Ni2 O11 82.87(8) . .
N2 Ni2 O11 101.21(8) . .
O9 Ni2 O10 92.87(7) 7 .
O9 Ni2 O10 82.28(7) . .
N3 Ni2 O10 100.60(8) . .
N2 Ni2 O10 82.20(8) . .
O11 Ni2 O10 175.10(7) . .
O9 Ni2 Y1 97.26(5) 7 .
O9 Ni2 Y1 40.20(5) . .
N3 Ni2 Y1 89.95(7) . .
N2 Ni2 Y1 125.06(7) . .
O11 Ni2 Y1 133.45(5) . .
O10 Ni2 Y1 43.68(5) . .
O9 Ni2 Y1 39.20(5) 7 7
O9 Ni2 Y1 95.96(5) . 7
N3 Ni2 Y1 127.73(7) . 7
N2 Ni2 Y1 92.48(7) . 7
O11 Ni2 Y1 45.23(5) . 7
O10 Ni2 Y1 131.61(5) . 7
Y1 Ni2 Y1 127.357(11) . 7
C1 O1 Y1 91.39(18) . .
C1 O2 Y1 93.73(18) . .
O1 C1 O2 121.0(3) . .
O1 C1 C2 120.0(3) . .
O2 C1 C2 119.0(3) . .
O1 C1 Y1 61.78(15) . .
O2 C1 Y1 59.18(15) . .
C2 C1 Y1 177.4(2) . .
C3 O3 Y1 92.77(19) . .
C3 O4 Y1 92.38(19) . .
O3 C3 O4 119.8(3) . .
O3 C3 C4 120.1(3) . .
O4 C3 C4 120.1(3) . .
O3 C3 Y1 60.24(16) . .
O4 C3 Y1 60.52(16) . .
C4 C3 Y1 169.3(3) . .
C5 O5 Ni1 128.76(19) . .
C5 O5 Y1 144.5(2) . .
Ni1 O5 Y1 85.47(7) . .
O6 C5 O5 123.4(3) . .
O6 C5 C6 120.4(3) . .
O5 C5 C6 116.2(3) . .
C7 O7 Ni1 128.4(2) . .
O8 C7 O7 123.0(4) . .
O8 C7 C8 119.7(3) . .
O7 C7 C8 117.1(3) . .
Ni2 O9 Ni2 95.09(7) 7 .
Ni2 O9 Y1 105.72(8) 7 .
Ni2 O9 Y1 103.82(7) . .
C9 N1 Ni1 107.39(17) . .
N1 C9 C10 110.0(2) . .
C10 O10 Ni1 107.62(15) . .
C10 O10 Ni2 105.01(15) . .
Ni1 O10 Ni2 126.03(8) . .
C10 O10 Y1 135.94(16) . .
Ni1 O10 Y1 87.53(6) . .
Ni2 O10 Y1 97.62(7) . .
O10 C10 C11 109.5(2) . .
O10 C10 C9 110.7(2) . .
C11 C10 C9 111.9(2) . .
N2 C11 C10 110.7(2) . .
C11 N2 Ni2 108.95(17) . .
C12 N3 Ni2 108.50(17) . .
N3 C12 C13 111.7(2) . .
O11 C13 C14 111.8(2) . .
O11 C13 C12 109.4(2) . .
C14 C13 C12 110.5(2) . .
C13 O11 Ni1 107.41(16) . 7
C13 O11 Ni2 105.34(15) . .
Ni1 O11 Ni2 125.04(9) 7 .
C13 O11 Y1 139.88(17) . 7
Ni1 O11 Y1 85.19(6) 7 7
Ni2 O11 Y1 96.83(7) . 7
N4 C14 C13 109.8(2) . .
C14 N4 Ni1 107.19(18) . 7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Y1 O9 2.2495(18) .
Y1 O5 2.3003(19) .
Y1 O10 2.3579(18) .
Y1 O2 2.389(2) .
Y1 O3 2.390(2) .
Y1 O4 2.396(2) .
Y1 O1 2.446(2) .
Y1 O11 2.4502(18) 7
Y1 C3 2.750(3) .
Y1 C1 2.776(3) .
Y1 Ni1 3.0904(5) .
Y1 Ni2 3.3841(5) .
Ni1 O7 2.031(2) .
Ni1 N1 2.055(2) .
Ni1 N4 2.060(3) 7
Ni1 O11 2.1004(18) 7
Ni1 O10 2.1018(18) .
Ni1 O5 2.253(2) .
Ni2 O9 2.0460(18) 7
Ni2 O9 2.0473(18) .
Ni2 N3 2.102(2) .
Ni2 N2 2.103(2) .
Ni2 O11 2.1216(18) .
Ni2 O10 2.1347(18) .
Ni2 Y1 3.4265(4) 7
O1 C1 1.253(4) .
O2 C1 1.267(4) .
C1 C2 1.497(4) .
O3 C3 1.250(4) .
O4 C3 1.254(4) .
C3 C4 1.500(5) .
O5 C5 1.285(3) .
O6 C5 1.233(4) .
C5 C6 1.496(5) .
O7 C7 1.256(4) .
O8 C7 1.235(5) .
C7 C8 1.502(5) .
O9 Ni2 2.0461(18) 7
N1 C9 1.480(4) .
C9 C10 1.521(4) .
O10 C10 1.425(3) .
C10 C11 1.517(4) .
C11 N2 1.478(4) .
N3 C12 1.468(4) .
C12 C13 1.525(4) .
C13 O11 1.430(3) .
C13 C14 1.518(4) .
O11 Ni1 2.1004(18) 7
O11 Y1 2.4501(18) 7
C14 N4 1.484(4) .
N4 Ni1 2.060(3) 7
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
O9 H9 O7 0.84 1.94 2.695(3) 147.7 7
N1 H1A O6 0.89 2.31 2.991(4) 133.7 .
N1 H1B O8 0.89 2.45 3.059(4) 125.7 2_655
N2 H2D O4 0.89 2.18 2.990(3) 150.7 7
N2 H2E O1 0.89 2.55 3.182(3) 128.3 4
N3 H3A O2 0.89 2.16 2.985(3) 154.5 .
N3 H3B O6 0.89 2.35 3.157(4) 150.9 4
N4 H4E O8 0.89 2.40 3.037(4) 128.6 7
O12 H12 O6 0.85 2.13 2.898(3) 149.4 2_665
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_4
Y1 O1 C1 O2 0.7(3) .
Y1 O1 C1 C2 -177.9(3) .
Y1 O2 C1 O1 -0.7(3) .
Y1 O2 C1 C2 177.9(3) .
Y1 O3 C3 O4 11.0(3) .
Y1 O3 C3 C4 -167.7(3) .
Y1 O4 C3 O3 -11.0(3) .
Y1 O4 C3 C4 167.7(3) .
Ni1 O5 C5 O6 25.7(4) .
Y1 O5 C5 O6 -136.3(3) .
Ni1 O5 C5 C6 -152.6(2) .
Y1 O5 C5 C6 45.4(5) .
Ni1 O7 C7 O8 18.6(5) .
Ni1 O7 C7 C8 -164.8(3) .
Ni1 N1 C9 C10 -37.3(3) .
Ni1 O10 C10 C11 87.0(2) .
Ni2 O10 C10 C11 -49.4(2) .
Y1 O10 C10 C11 -167.75(17) .
Ni1 O10 C10 C9 -36.9(2) .
Ni2 O10 C10 C9 -173.26(19) .
Y1 O10 C10 C9 68.4(3) .
N1 C9 C10 O10 51.1(3) .
N1 C9 C10 C11 -71.3(3) .
O10 C10 C11 N2 52.2(3) .
C9 C10 C11 N2 175.3(2) .
C10 C11 N2 Ni2 -25.8(3) .
Ni2 N3 C12 C13 -25.2(3) .
N3 C12 C13 O11 50.6(3) .
N3 C12 C13 C14 174.1(2) .
C14 C13 O11 Ni1 -35.1(3) 7
C12 C13 O11 Ni1 87.6(2) 7
C14 C13 O11 Ni2 -170.4(2) .
C12 C13 O11 Ni2 -47.6(2) .
C14 C13 O11 Y1 68.5(3) 7
C12 C13 O11 Y1 -168.77(18) 7
O11 C13 C14 N4 50.3(3) .
C12 C13 C14 N4 -71.8(3) .
C13 C14 N4 Ni1 -37.6(3) 7
