#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:37:08 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185618 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/56/7055625.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_7055625
loop_
_publ_author_name
'Dong, Wen-Kui'
'Ma, Jian-Chun'
'Zhu, Li-Chun'
'Zhang, Yang'
_publ_section_title
;
 Nine self-assembled nickel(ii)--lanthanide(iii) heterometallic complexes
 constructed from a Salamo-type bisoxime and bearing a N- or O-donor
 auxiliary ligand: syntheses, structures and magnetic properties
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              6998
_journal_paper_doi               10.1039/C6NJ00855K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C50 H54 Dy2 N10 Ni2 O30'
_chemical_formula_sum            'C50 H54 Dy2 N10 Ni2 O30'
_chemical_formula_weight         1717.45
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2015-10-27
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2015-11-01 deposited with the CCDC.
2016-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                98.892(7)
_cell_angle_beta                 94.930(8)
_cell_angle_gamma                101.762(8)
_cell_formula_units_Z            1
_cell_length_a                   10.6782(12)
_cell_length_b                   12.6632(11)
_cell_length_c                   14.0108(12)
_cell_measurement_reflns_used    4574
_cell_measurement_temperature    293.33(10)
_cell_measurement_theta_max      26.7580
_cell_measurement_theta_min      3.7490
_cell_volume                     1818.9(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      293.33(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -10.00   45.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -38.0000   30.0000 37

  2 omega  -19.00   62.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -99.0000   60.0000 54

  3 omega   -4.00   23.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000 -150.0000 18

  4 omega  -35.00   -5.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479   57.0000  -60.0000 20

  5 omega   -6.00   24.00   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854   77.0000 -180.0000 20

  6 omega  -45.00   37.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000  -60.0000 55

  7 omega  -47.00   41.50   1.5000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       20.5854  -57.0000 -180.0000 59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0592344000
_diffrn_orient_matrix_UB_12      -0.0021733000
_diffrn_orient_matrix_UB_13      -0.0187186000
_diffrn_orient_matrix_UB_21      -0.0179581000
_diffrn_orient_matrix_UB_22      0.0270467000
_diffrn_orient_matrix_UB_23      -0.0380049000
_diffrn_orient_matrix_UB_31      0.0290028000
_diffrn_orient_matrix_UB_32      0.0514024000
_diffrn_orient_matrix_UB_33      0.0295026000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0713
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14126
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         3.445
_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  0.83093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         7144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0383
_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)+(0.0274P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0777
_refine_ls_wR_factor_ref         0.0839
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5917
_reflns_number_total             7144
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6nj00855k1.cif
_cod_data_source_block           d729
_cod_depositor_comments
'Adding full bibliography for 7055617--7055625.cif.'
_cod_database_code               7055625
_shelxl_version_number           2013-2
_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 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C7(H7), C10(H10), C14(H14), C15(H15), C16(H16),
 C21(H21), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C)
;
_olex2_date_sample_data_collection 2015-07-02
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Dy1 Dy 0.37429(2) 0.24601(2) 0.19143(2) 0.04129(8) Uani 1 1 d .
Ni1 Ni 0.15834(5) 0.23769(4) 0.35631(4) 0.04390(15) Uani 1 1 d .
O1 O 0.2701(3) 0.0810(2) 0.0710(2) 0.0557(8) Uani 1 1 d .
O2 O 0.1656(3) 0.1659(2) 0.21649(19) 0.0418(7) Uani 1 1 d .
O3 O -0.1110(4) 0.1337(4) 0.4165(3) 0.0969(13) Uani 1 1 d .
O4 O 0.1510(5) 0.3009(4) 0.5830(3) 0.0928(13) Uani 1 1 d .
O5 O 0.3212(3) 0.3381(2) 0.3275(2) 0.0472(7) Uani 1 1 d .
O6 O 0.4651(3) 0.4518(2) 0.2239(3) 0.0629(9) Uani 1 1 d .
O7 O 0.4055(3) 0.1338(2) 0.3009(2) 0.0532(8) Uani 1 1 d .
O8 O 0.2573(3) 0.1326(2) 0.4054(2) 0.0524(8) Uani 1 1 d .
O9 O 0.0569(3) 0.3502(2) 0.3184(2) 0.0575(8) Uani 1 1 d .
O10 O 0.2312(3) 0.3316(3) 0.0948(3) 0.0646(9) Uani 1 1 d .
O11 O 0.4015(4) 0.2984(3) 0.0314(3) 0.0739(10) Uani 1 1 d .
O12 O 0.2639(5) 0.3708(4) -0.0473(3) 0.1211(19) Uani 1 1 d .
O13 O 0.5448(3) 0.1585(3) 0.1325(3) 0.0715(10) Uani 1 1 d .
O14 O 0.6107(3) 0.2962(3) 0.2456(3) 0.0745(11) Uani 1 1 d .
O15 O 0.7417(4) 0.1934(4) 0.1975(4) 0.1152(17) Uani 1 1 d .
N1 N -0.0180(4) 0.1247(4) 0.3520(3) 0.0606(11) Uani 1 1 d .
N2 N 0.1961(4) 0.3342(4) 0.4971(3) 0.0633(11) Uani 1 1 d .
N3 N -0.0318(5) 0.4308(4) 0.2073(3) 0.0763(14) Uani 1 1 d .
N4 N 0.2976(5) 0.3345(4) 0.0236(4) 0.0724(13) Uani 1 1 d .
N5 N 0.6361(4) 0.2157(4) 0.1921(3) 0.0660(12) Uani 1 1 d .
C1 C 0.1100(4) 0.0624(3) 0.1744(3) 0.0439(10) Uani 1 1 d .
C2 C 0.1629(5) 0.0149(4) 0.0943(3) 0.0501(11) Uani 1 1 d .
C3 C 0.1077(6) -0.0903(4) 0.0452(4) 0.0699(16) Uani 1 1 d .
H3 H 0.1427 -0.1200 -0.0084 0.084 Uiso 1 1 calc R
C4 C 0.0020(7) -0.1502(5) 0.0756(5) 0.088(2) Uani 1 1 d .
H4 H -0.0340 -0.2211 0.0428 0.106 Uiso 1 1 calc R
C5 C -0.0511(6) -0.1078(4) 0.1529(5) 0.0832(19) Uani 1 1 d .
H5 H -0.1231 -0.1501 0.1723 0.100 Uiso 1 1 calc R
C6 C 0.0017(5) 0.0016(4) 0.2058(4) 0.0553(12) Uani 1 1 d .
C7 C -0.0610(5) 0.0393(4) 0.2870(4) 0.0642(14) Uani 1 1 d .
H7 H -0.1412 -0.0028 0.2928 0.077 Uiso 1 1 calc R
C8 C -0.0651(6) 0.2164(6) 0.4960(5) 0.0900(19) Uani 1 1 d .
H8A H -0.1338 0.2204 0.5366 0.108 Uiso 1 1 calc R
H8B H -0.0440 0.2854 0.4729 0.108 Uiso 1 1 calc R
C9 C 0.0535(7) 0.2038(6) 0.5592(4) 0.094(2) Uani 1 1 d .
H9A H 0.0270 0.1814 0.6189 0.112 Uiso 1 1 calc R
H9B H 0.0888 0.1461 0.5250 0.112 Uiso 1 1 calc R
C10 C 0.2622(6) 0.4325(5) 0.5179(4) 0.0723(17) Uani 1 1 d .
H10 H 0.2655 0.4686 0.5815 0.087 Uiso 1 1 calc R
C11 C 0.3324(6) 0.4936(4) 0.4530(4) 0.0644(14) Uani 1 1 d .
C12 C 0.3603(5) 0.4452(4) 0.3625(3) 0.0532(12) Uani 1 1 d .
C13 C 0.4382(5) 0.5097(4) 0.3090(4) 0.0595(13) Uani 1 1 d .
C14 C 0.4830(6) 0.6200(4) 0.3411(5) 0.0834(19) Uani 1 1 d .
H14 H 0.5336 0.6624 0.3041 0.100 Uiso 1 1 calc R
C15 C 0.4519(8) 0.6677(5) 0.4296(6) 0.111(3) Uani 1 1 d .
H15 H 0.4814 0.7427 0.4512 0.134 Uiso 1 1 calc R
C16 C 0.3797(7) 0.6075(5) 0.4850(5) 0.092(2) Uani 1 1 d .
H16 H 0.3610 0.6410 0.5443 0.110 Uiso 1 1 calc R
C17 C 0.3249(6) 0.0370(5) -0.0132(4) 0.0774(17) Uani 1 1 d .
H17A H 0.4003 0.0888 -0.0221 0.116 Uiso 1 1 calc GR
H17B H 0.2627 0.0232 -0.0698 0.116 Uiso 1 1 calc GR
H17C H 0.3482 -0.0303 -0.0034 0.116 Uiso 1 1 calc GR
C18 C 0.5573(6) 0.5100(4) 0.1691(5) 0.0878(19) Uani 1 1 d .
H18A H 0.5752 0.4593 0.1164 0.132 Uiso 1 1 calc GR
H18B H 0.6356 0.5440 0.2111 0.132 Uiso 1 1 calc GR
H18C H 0.5219 0.5652 0.1435 0.132 Uiso 1 1 calc GR
C19 C 0.3582(4) 0.1106(3) 0.3775(3) 0.0438(10) Uani 1 1 d .
C20 C 0.4314(4) 0.0525(3) 0.4412(3) 0.0388(9) Uani 1 1 d .
C21 C 0.3766(4) 0.0085(3) 0.5146(3) 0.0473(11) Uani 1 1 d .
H21 H 0.2929 0.0136 0.5245 0.057 Uiso 1 1 calc R
C22 C 0.5568(4) 0.0434(3) 0.4258(3) 0.0471(11) Uani 1 1 d .
H22 H 0.5950 0.0724 0.3755 0.056 Uiso 1 1 calc R
C23 C 0.0162(5) 0.3530(4) 0.2358(4) 0.0611(13) Uani 1 1 d .
H23 H 0.0197 0.2940 0.1883 0.073 Uiso 1 1 calc R
C24 C -0.0581(12) 0.5124(7) 0.2786(6) 0.194(5) Uani 1 1 d .
H24A H -0.1116 0.4785 0.3219 0.291 Uiso 1 1 calc GR
H24B H -0.1018 0.5594 0.2474 0.291 Uiso 1 1 calc GR
H24C H 0.0214 0.5549 0.3147 0.291 Uiso 1 1 calc GR
C25 C -0.0809(9) 0.4258(6) 0.1069(4) 0.125(3) Uani 1 1 d .
H25A H -0.0460 0.4938 0.0867 0.187 Uiso 1 1 calc GR
H25B H -0.1731 0.4136 0.1007 0.187 Uiso 1 1 calc GR
H25C H -0.0560 0.3669 0.0667 0.187 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'
Dy Dy -0.1892 4.4098 '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
O1 Dy1 Ni1 100.38(8) . .
O1 Dy1 O6 147.27(11) . .
O1 Dy1 O10 82.39(11) . .
O1 Dy1 O14 122.95(12) . .
O1 Dy1 N4 76.77(12) . .
O1 Dy1 N5 97.32(12) . .
O2 Dy1 Ni1 36.04(6) . .
O2 Dy1 O1 65.50(10) . .
O2 Dy1 O6 123.49(10) . .
O2 Dy1 O10 74.69(11) . .
O2 Dy1 O11 116.64(12) . .
O2 Dy1 O13 129.40(11) . .
O2 Dy1 O14 150.02(12) . .
O2 Dy1 N4 95.57(12) . .
O2 Dy1 N5 144.38(11) . .
O5 Dy1 Ni1 35.64(7) . .
O5 Dy1 O1 135.65(11) . .
O5 Dy1 O2 70.22(10) . .
O5 Dy1 O6 64.79(11) . .
O5 Dy1 O7 78.91(11) . .
O5 Dy1 O10 88.48(12) . .
O5 Dy1 O11 130.56(12) . .
O5 Dy1 O13 141.39(11) . .
O5 Dy1 O14 94.80(12) . .
O5 Dy1 N4 110.45(14) . .
O5 Dy1 N5 118.03(12) . .
O6 Dy1 Ni1 98.24(9) . .
O6 Dy1 N4 71.18(11) . .
O6 Dy1 N5 88.28(12) . .
O7 Dy1 Ni1 67.11(8) . .
O7 Dy1 O1 88.45(11) . .
O7 Dy1 O2 76.35(10) . .
O7 Dy1 O6 123.71(11) . .
O7 Dy1 O10 150.88(12) . .
O7 Dy1 O11 149.70(13) . .
O7 Dy1 O13 75.80(12) . .
O7 Dy1 O14 75.31(12) . .
O7 Dy1 N4 165.11(12) . .
O7 Dy1 N5 72.04(12) . .
O10 Dy1 Ni1 87.38(9) . .
O10 Dy1 O6 71.80(11) . .
O10 Dy1 O14 132.38(12) . .
O10 Dy1 N4 26.08(13) . .
O10 Dy1 N5 136.43(12) . .
O11 Dy1 Ni1 139.72(10) . .
O11 Dy1 O1 74.49(11) . .
O11 Dy1 O6 73.88(12) . .
O11 Dy1 O10 52.43(13) . .
O11 Dy1 O14 92.96(13) . .
O11 Dy1 N4 26.35(13) . .
O11 Dy1 N5 85.28(14) . .
O13 Dy1 Ni1 142.46(9) . .
O13 Dy1 O1 72.35(11) . .
O13 Dy1 O6 107.11(12) . .
O13 Dy1 O10 126.40(12) . .
O13 Dy1 O11 75.23(13) . .
O13 Dy1 O14 50.77(11) . .
O13 Dy1 N4 100.93(15) . .
O13 Dy1 N5 25.27(11) . .
O14 Dy1 Ni1 120.85(9) . .
O14 Dy1 O6 67.06(12) . .
O14 Dy1 N4 114.20(14) . .
O14 Dy1 N5 25.63(11) . .
N4 Dy1 Ni1 113.40(12) . .
N4 Dy1 N5 111.19(15) . .
N5 Dy1 Ni1 134.64(9) . .
O2 Ni1 Dy1 42.20(8) . .
O2 Ni1 O5 80.41(11) . .
O2 Ni1 O9 95.22(12) . .
O2 Ni1 N1 87.51(15) . .
O2 Ni1 N2 165.88(15) . .
O5 Ni1 Dy1 39.97(8) . .
O5 Ni1 O9 87.92(13) . .
O5 Ni1 N1 167.23(14) . .
O5 Ni1 N2 85.64(15) . .
O8 Ni1 Dy1 82.51(9) . .
O8 Ni1 O2 89.63(12) . .
O8 Ni1 O5 93.04(12) . .
O8 Ni1 O9 175.14(13) . .
O8 Ni1 N1 90.98(14) . .
O8 Ni1 N2 88.95(14) . .
O9 Ni1 Dy1 101.19(10) . .
O9 Ni1 N1 89.09(15) . .
O9 Ni1 N2 86.38(14) . .
N1 Ni1 Dy1 128.99(13) . .
N1 Ni1 N2 106.56(18) . .
N2 Ni1 Dy1 123.72(13) . .
C2 O1 Dy1 117.2(3) . .
C2 O1 C17 116.2(3) . .
C17 O1 Dy1 125.5(3) . .
Ni1 O2 Dy1 101.76(10) . .
C1 O2 Dy1 121.0(3) . .
C1 O2 Ni1 126.6(3) . .
C8 O3 N1 112.0(4) . .
C9 O4 N2 110.6(4) . .
Ni1 O5 Dy1 104.39(11) . .
C12 O5 Dy1 126.9(3) . .
C12 O5 Ni1 125.7(3) . .
C13 O6 Dy1 116.4(3) . .
C13 O6 C18 117.5(4) . .
C18 O6 Dy1 125.4(3) . .
C19 O7 Dy1 136.2(3) . .
C19 O8 Ni1 126.9(3) . .
C23 O9 Ni1 124.2(3) . .
N4 O10 Dy1 95.3(3) . .
N4 O11 Dy1 95.6(3) . .
N5 O13 Dy1 97.6(3) . .
N5 O14 Dy1 95.4(3) . .
O3 N1 Ni1 126.1(4) . .
C7 N1 Ni1 125.3(4) . .
C7 N1 O3 108.6(4) . .
O4 N2 Ni1 125.8(4) . .
C10 N2 Ni1 124.8(4) . .
C10 N2 O4 109.4(4) . .
C23 N3 C24 118.5(5) . .
C23 N3 C25 122.1(5) . .
C24 N3 C25 118.4(6) . .
O10 N4 Dy1 58.7(2) . .
O10 N4 O11 116.7(4) . .
O11 N4 Dy1 58.1(2) . .
O12 N4 Dy1 179.2(4) . .
O12 N4 O10 121.0(6) . .
O12 N4 O11 122.3(6) . .
O13 N5 Dy1 57.1(3) . .
O13 N5 O14 115.7(4) . .
O14 N5 Dy1 59.0(2) . .
O15 N5 Dy1 172.9(4) . .
O15 N5 O13 121.3(5) . .
O15 N5 O14 123.1(5) . .
O2 C1 C2 117.9(4) . .
O2 C1 C6 122.9(4) . .
C6 C1 C2 119.2(4) . .
O1 C2 C1 114.3(4) . .
O1 C2 C3 124.7(5) . .
C3 C2 C1 120.9(5) . .
C2 C3 H3 120.0 . .
C4 C3 C2 120.1(6) . .
C4 C3 H3 120.0 . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.8(5) . .
C5 C4 H4 119.6 . .
C4 C5 H5 119.3 . .
C4 C5 C6 121.3(6) . .
C6 C5 H5 119.3 . .
C1 C6 C5 117.6(5) . .
C1 C6 C7 125.1(4) . .
C7 C6 C5 117.3(5) . .
N1 C7 C6 126.8(5) . .
N1 C7 H7 116.6 . .
C6 C7 H7 116.6 . .
O3 C8 H8A 108.4 . .
O3 C8 H8B 108.4 . .
O3 C8 C9 115.5(6) . .
H8A C8 H8B 107.5 . .
C9 C8 H8A 108.4 . .
C9 C8 H8B 108.4 . .
O4 C9 C8 113.3(5) . .
O4 C9 H9A 108.9 . .
O4 C9 H9B 108.9 . .
C8 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
N2 C10 H10 116.7 . .
N2 C10 C11 126.7(5) . .
C11 C10 H10 116.7 . .
C12 C11 C10 123.5(5) . .
C12 C11 C16 118.8(6) . .
C16 C11 C10 117.6(6) . .
O5 C12 C11 122.8(5) . .
O5 C12 C13 118.1(4) . .
C13 C12 C11 119.1(4) . .
O6 C13 C12 113.8(4) . .
C14 C13 O6 124.9(5) . .
C14 C13 C12 121.2(6) . .
C13 C14 H14 120.4 . .
C13 C14 C15 119.2(6) . .
C15 C14 H14 120.4 . .
C14 C15 H15 119.3 . .
C16 C15 C14 121.4(6) . .
C16 C15 H15 119.3 . .
C11 C16 H16 119.9 . .
C15 C16 C11 120.2(6) . .
C15 C16 H16 119.9 . .
O1 C17 H17A 109.5 . .
O1 C17 H17B 109.5 . .
O1 C17 H17C 109.5 . .
H17A C17 H17B 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
O6 C18 H18A 109.5 . .
O6 C18 H18B 109.5 . .
O6 C18 H18C 109.5 . .
H18A C18 H18B 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
O7 C19 C20 117.3(4) . .
O8 C19 O7 126.0(4) . .
O8 C19 C20 116.7(4) . .
C21 C20 C19 120.5(4) . .
C21 C20 C22 119.3(4) . .
C22 C20 C19 120.2(4) . .
C20 C21 H21 119.5 . .
C20 C21 C22 121.1(4) . 2_656
C22 C21 H21 119.5 2_656 .
C20 C22 H22 120.2 . .
C21 C22 C20 119.6(4) 2_656 .
C21 C22 H22 120.2 2_656 .
O9 C23 N3 126.0(5) . .
O9 C23 H23 117.0 . .
N3 C23 H23 117.0 . .
N3 C24 H24A 109.5 . .
N3 C24 H24B 109.5 . .
N3 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N3 C25 H25A 109.5 . .
N3 C25 H25B 109.5 . .
N3 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Ni1 3.3995(7) .
Dy1 O1 2.468(3) .
Dy1 O2 2.333(3) .
Dy1 O5 2.255(3) .
Dy1 O6 2.543(3) .
Dy1 O7 2.294(3) .
Dy1 O10 2.473(3) .
Dy1 O11 2.459(3) .
Dy1 O13 2.455(3) .
Dy1 O14 2.494(3) .
Dy1 N4 2.883(5) .
Dy1 N5 2.897(5) .
Ni1 O2 2.043(3) .
Ni1 O5 2.045(3) .
Ni1 O8 2.022(3) .
Ni1 O9 2.061(3) .
Ni1 N1 2.110(4) .
Ni1 N2 2.113(4) .
O1 C2 1.369(5) .
O1 C17 1.447(6) .
O2 C1 1.342(4) .
O3 N1 1.408(5) .
O3 C8 1.384(7) .
O4 N2 1.425(5) .
O4 C9 1.414(7) .
O5 C12 1.335(5) .
O6 C13 1.384(6) .
O6 C18 1.454(6) .
O7 C19 1.274(5) .
O8 C19 1.246(5) .
O9 C23 1.208(5) .
O10 N4 1.273(6) .
O11 N4 1.286(6) .
O12 N4 1.215(5) .
O13 N5 1.248(5) .
O14 N5 1.259(5) .
O15 N5 1.217(6) .
N1 C7 1.278(6) .
N2 C10 1.276(6) .
N3 C23 1.298(6) .
N3 C24 1.411(8) .
N3 C25 1.446(7) .
C1 C2 1.407(6) .
C1 C6 1.398(6) .
C2 C3 1.386(6) .
C3 H3 0.9300 .
C3 C4 1.365(8) .
C4 H4 0.9300 .
C4 C5 1.354(9) .
C5 H5 0.9300 .
C5 C6 1.441(7) .
C6 C7 1.437(7) .
C7 H7 0.9300 .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C8 C9 1.532(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 H10 0.9300 .
C10 C11 1.444(8) .
C11 C12 1.404(7) .
C11 C16 1.414(7) .
C12 C13 1.393(7) .
C13 C14 1.370(6) .
C14 H14 0.9300 .
C14 C15 1.392(9) .
C15 H15 0.9300 .
C15 C16 1.350(10) .
C16 H16 0.9300 .
C17 H17A 0.9600 .
C17 H17B 0.9600 .
C17 H17C 0.9600 .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 C20 1.506(6) .
C20 C21 1.363(6) .
C20 C22 1.399(6) .
C21 H21 0.9300 .
C21 C22 1.376(6) 2_656
C22 C21 1.376(6) 2_656
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
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
Dy1 O1 C2 C1 13.3(5) .
Dy1 O1 C2 C3 -166.8(4) .
Dy1 O2 C1 C2 -18.3(5) .
Dy1 O2 C1 C6 162.9(3) .
Dy1 O5 C12 C11 -173.5(3) .
Dy1 O5 C12 C13 2.6(6) .
Dy1 O6 C13 C12 -2.2(5) .
Dy1 O6 C13 C14 177.1(4) .
Dy1 O7 C19 O8 14.3(7) .
Dy1 O7 C19 C20 -164.9(3) .
Dy1 O10 N4 O11 -1.5(4) .
Dy1 O10 N4 O12 179.2(4) .
Dy1 O11 N4 O10 1.5(4) .
Dy1 O11 N4 O12 -179.2(4) .
Dy1 O13 N5 O14 -7.7(5) .
Dy1 O13 N5 O15 171.8(5) .
Dy1 O14 N5 O13 7.6(5) .
Dy1 O14 N5 O15 -171.9(5) .
Ni1 O2 C1 C2 -156.1(3) .
Ni1 O2 C1 C6 25.0(5) .
Ni1 O5 C12 C11 29.5(6) .
Ni1 O5 C12 C13 -154.4(3) .
Ni1 O8 C19 O7 -14.0(7) .
Ni1 O8 C19 C20 165.2(2) .
Ni1 O9 C23 N3 -169.7(4) .
Ni1 N1 C7 C6 1.4(7) .
Ni1 N2 C10 C11 -5.6(8) .
O1 C2 C3 C4 178.7(5) .
O2 C1 C2 O1 2.2(6) .
O2 C1 C2 C3 -177.7(4) .
O2 C1 C6 C5 178.4(4) .
O2 C1 C6 C7 -1.9(7) .
O3 N1 C7 C6 178.2(5) .
O3 C8 C9 O4 133.2(5) .
O4 N2 C10 C11 175.2(5) .
O5 C12 C13 O6 0.1(6) .
O5 C12 C13 C14 -179.3(4) .
O6 C13 C14 C15 -178.1(5) .
O7 C19 C20 C21 -168.7(4) .
O7 C19 C20 C22 11.5(6) .
O8 C19 C20 C21 12.1(6) .
O8 C19 C20 C22 -167.7(4) .
N1 O3 C8 C9 -60.1(7) .
N2 O4 C9 C8 -60.9(6) .
N2 C10 C11 C12 -14.1(9) .
N2 C10 C11 C16 168.6(6) .
C1 C2 C3 C4 -1.3(8) .
C1 C6 C7 N1 -12.1(8) .
C2 C1 C6 C5 -0.5(6) .
C2 C1 C6 C7 179.2(4) .
C2 C3 C4 C5 0.7(9) .
C3 C4 C5 C6 0.0(10) .
C4 C5 C6 C1 -0.1(8) .
C4 C5 C6 C7 -179.8(5) .
C5 C6 C7 N1 167.6(5) .
C6 C1 C2 O1 -178.8(4) .
C6 C1 C2 C3 1.2(7) .
C8 O3 N1 Ni1 -10.9(6) .
C8 O3 N1 C7 172.4(5) .
C9 O4 N2 Ni1 -13.2(6) .
C9 O4 N2 C10 166.0(5) .
C10 C11 C12 O5 1.7(7) .
C10 C11 C12 C13 -174.4(5) .
C10 C11 C16 C15 176.5(6) .
C11 C12 C13 O6 176.4(4) .
C11 C12 C13 C14 -3.1(7) .
C12 C11 C16 C15 -1.0(9) .
C12 C13 C14 C15 1.3(8) .
C13 C14 C15 C16 0.7(10) .
C14 C15 C16 C11 -0.8(11) .
C16 C11 C12 O5 178.9(5) .
C16 C11 C12 C13 2.9(7) .
C17 O1 C2 C1 -177.8(4) .
C17 O1 C2 C3 2.2(7) .
C18 O6 C13 C12 -173.3(4) .
C18 O6 C13 C14 6.1(7) .
C19 C20 C21 C22 -179.0(3) 2_656
C19 C20 C22 C21 179.1(3) 2_656
C21 C20 C22 C21 -0.7(7) 2_656
C22 C20 C21 C22 0.8(7) 2_656
C24 N3 C23 O9 -10.2(10) .
C25 N3 C23 O9 -178.6(6) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.366 0.229 0.804 188.5 3.0
2 0.000 0.500 0.500 17.0 0.6
3 0.366 0.771 0.196 188.5 1.7
