#------------------------------------------------------------------------------
#$Date: 2025-08-21 16:09:30 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301850 $
#$URL: svn://www.crystallography.net/cod/cif/7/04/31/7043146.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_7043146
loop_
_publ_author_name
'Zhang, Wan-Ying'
'Tian, Yong-Mei'
'Li, Hongfeng'
'Chen, Peng'
'Zhang, Yiquan'
'Yan, Pengfei'
'Sun, Wenbin'
_publ_section_title
;
 Strictly linear trinuclear Dy-Ca/Mg-Dy single-molecule magnets: the
 impact of long-range f-f ferromagnetic interactions on suppressing
 quantum tunnelling of magnetization leading to slow magnetic relaxation
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01395G
_journal_year                    2017
_chemical_formula_moiety         'C72 H48 Ca Dy2 N8 O8'
_chemical_formula_sum            'C72 H48 Ca Dy2 N8 O8'
_chemical_formula_weight         1518.26
_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
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-07-22
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-04-06 deposited with the CCDC.
2017-05-29 downloaded from the CCDC.
;
_cell_angle_alpha                97.094(3)
_cell_angle_beta                 114.133(4)
_cell_angle_gamma                112.036(4)
_cell_formula_units_Z            1
_cell_length_a                   11.8150(5)
_cell_length_b                   12.3837(6)
_cell_length_c                   14.0362(5)
_cell_measurement_reflns_used    4969
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1824
_cell_measurement_theta_min      3.0081
_cell_volume                     1641.57(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -29.00   38.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  -57.0000  120.0000 67

#__ type_ start__ end____ width___ exp.time_
  2 omega   48.00   89.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       17.8540  178.0000  -90.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega  -22.00   23.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -62.00  -36.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040 -178.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   49.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040   38.0000   30.0000 94

#__ type_ start__ end____ width___ exp.time_
  6 omega  -24.00   14.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -99.0000 -120.0000 38

#__ type_ start__ end____ width___ exp.time_
  7 omega  -88.00    6.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.1040  -38.0000 -150.0000 94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0622862000
_diffrn_orient_matrix_UB_12      0.0512038000
_diffrn_orient_matrix_UB_13      0.0105516000
_diffrn_orient_matrix_UB_21      0.0308621000
_diffrn_orient_matrix_UB_22      -0.0390435000
_diffrn_orient_matrix_UB_23      -0.0014596000
_diffrn_orient_matrix_UB_31      -0.0268824000
_diffrn_orient_matrix_UB_32      -0.0114024000
_diffrn_orient_matrix_UB_33      -0.0576253000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13743
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         3.01
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_exptl_absorpt_coefficient_mu    2.398
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_refine_diff_density_max         1.788
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0944P)²+0.5313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1404
_refine_ls_wR_factor_ref         0.1524
_reflns_number_gt                6092
_reflns_number_total             7484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7dt01395g2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1641.58(12)
_cod_database_code               7043146
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C30(H30), C16(H16), C12(H12), C29(H29), C13(H13), C17(H17),
 C26(H26), C28(H28), C25(H25), C9(H9), C7(H7), C35(H35), C2(H2), C3(H3), C8(H8),
  C19(H19), C24(H24), C4(H4), C34(H34), C33(H33), C21(H21), C20(H20), C1A(H1A)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Dy1 Dy 0.00006(3) 0.69332(2) 0.196741(19) 0.04713(12) Uani 1 d 1 . . .
Ca1 Ca 0.0000 0.5000 0.0000 0.0446(3) Uani 1 d 2 S T P
O4 O 0.0667(4) 0.5164(3) -0.1337(3) 0.0488(9) Uani 1 d 1 . . .
O2 O -0.0852(5) 0.6402(4) 0.0055(3) 0.0569(10) Uani 1 d 1 . . .
O3 O 0.1690(4) 0.6682(4) 0.1645(4) 0.0619(11) Uani 1 d 1 . . .
O1 O -0.0288(7) 0.7992(5) 0.3197(4) 0.0815(16) Uani 1 d 1 . . .
N2 N -0.0898(5) 0.8326(4) 0.1082(4) 0.0543(12) Uani 1 d 1 . . .
C6 C 0.0646(9) 0.7130(7) 0.4512(6) 0.074(2) Uani 1 d 1 . . .
C15 C -0.1290(6) 0.8111(5) 0.0001(5) 0.0488(13) Uani 1 d 1 . . .
N4 N 0.2429(6) 0.4447(5) -0.1594(5) 0.0621(13) Uani 1 d 1 . . .
N1 N 0.0917(7) 0.6554(5) 0.3783(5) 0.0699(16) Uani 1 d 1 . . .
C14 C -0.1741(7) 0.8850(7) -0.0587(6) 0.0629(17) Uani 1 d 1 . . .
C11 C -0.1644(8) 0.6851(8) -0.1622(6) 0.0706(19) Uani 1 d 1 . . .
H11 H -0.1604 0.6197 -0.1986 0.085 Uiso 1 calc 1 R . .
N3 N 0.2415(6) 0.8817(5) 0.3011(4) 0.0651(16) Uani 1 d 1 . . .
C30 C 0.4343(10) 0.7809(9) -0.0940(11) 0.117(4) Uani 1 d 1 . . .
H30 H 0.5162 0.8409 -0.0872 0.141 Uiso 1 calc 1 R . .
C10 C -0.1259(6) 0.7063(6) -0.0541(5) 0.0513(13) Uani 1 d 1 . . .
C16 C -0.1774(8) 0.9827(7) -0.0005(8) 0.079(2) Uani 1 d 1 . . .
H16 H -0.2061 1.0339 -0.0358 0.095 Uiso 1 calc 1 R . .
C18 C 0.2990(7) 0.7617(7) 0.2057(6) 0.0658(18) Uani 1 d 1 . . .
C23 C 0.4742(10) 0.9731(9) 0.3241(8) 0.097(3) Uani 1 d 1 . . .
C1 C -0.0071(10) 0.7850(7) 0.4135(6) 0.081(2) Uani 1 d 1 . . .
C27 C 0.1839(6) 0.6036(5) -0.1205(5) 0.0481(12) Uani 1 d 1 . . .
C5 C 0.1001(12) 0.6961(9) 0.5575(7) 0.105(4) Uani 1 d 1 . . .
C22 C 0.3386(7) 0.8755(6) 0.2773(5) 0.0658(19) Uani 1 d 1 . . .
C12 C -0.2097(10) 0.7564(10) -0.2215(7) 0.084(2) Uani 1 d 1 . . .
H12 H -0.2361 0.7371 -0.2961 0.101 Uiso 1 calc 1 R . .
C31 C 0.2809(6) 0.5693(6) -0.1317(5) 0.0572(15) Uani 1 d 1 . . .
C29 C 0.3447(9) 0.8159(7) -0.0805(10) 0.102(3) Uani 1 d 1 . . .
H29 H 0.3663 0.8986 -0.0621 0.122 Uiso 1 calc 1 R . .
C13 C -0.2161(9) 0.8532(10) -0.1726(7) 0.087(3) Uani 1 d 1 . . .
H13 H -0.2480 0.8992 -0.2137 0.104 Uiso 1 calc 1 R . .
C17 C -0.1398(9) 1.0015(7) 0.1042(8) 0.087(3) Uani 1 d 1 . . .
H17 H -0.1420 1.0665 0.1431 0.104 Uiso 1 calc 1 R . .
C26 C 0.2754(11) 0.9827(7) 0.3721(6) 0.091(3) Uani 1 d 1 . . .
H26 H 0.2097 0.9886 0.3898 0.110 Uiso 1 calc 1 R . .
C28 C 0.2186(8) 0.7252(6) -0.0946(7) 0.0703(19) Uani 1 d 1 . . .
H28 H 0.1566 0.7490 -0.0860 0.084 Uiso 1 calc 1 R . .
C25 C 0.4157(14) 1.0856(8) 0.4233(9) 0.126(6) Uani 1 d 1 . . .
H25 H 0.4402 1.1561 0.4757 0.151 Uiso 1 calc 1 R . .
C9 C 0.1554(10) 0.5933(8) 0.4112(8) 0.089(3) Uani 1 d 1 . . .
H9 H 0.1769 0.5569 0.3636 0.107 Uiso 1 calc 1 R . .
C7 C 0.1692(14) 0.6252(12) 0.5840(9) 0.116(4) Uani 1 d 1 . . .
H7 H 0.1963 0.6136 0.6525 0.139 Uiso 1 calc 1 R . .
C35 C 0.3333(10) 0.4115(10) -0.1660(10) 0.097(3) Uani 1 d 1 . . .
H35 H 0.3094 0.3283 -0.1801 0.117 Uiso 1 calc 1 R . .
C32 C 0.4090(8) 0.6595(8) -0.1175(8) 0.082(2) Uani 1 d 1 . . .
C2 C -0.0471(14) 0.8371(9) 0.4814(9) 0.116(4) Uani 1 d 1 . . .
H2 H -0.0952 0.8818 0.4580 0.140 Uiso 1 calc 1 R . .
C3 C -0.0963(9) 0.9248(7) 0.1584(7) 0.079(2) Uani 1 d 1 . . .
H3 H -0.0712 0.9400 0.2326 0.095 Uiso 1 calc 1 R . .
C8 C 0.1963(12) 0.5755(10) 0.5160(9) 0.104(3) Uani 1 d 1 . . .
H8 H 0.2422 0.5283 0.5349 0.125 Uiso 1 calc 1 R . .
C19 C 0.3952(8) 0.7513(11) 0.1768(8) 0.100(3) Uani 1 d 1 . . .
H19 H 0.3730 0.6785 0.1286 0.120 Uiso 1 calc 1 R . .
C24 C 0.5082(12) 1.0811(10) 0.3971(11) 0.128(5) Uani 1 d 1 . . .
H24 H 0.5959 1.1494 0.4271 0.154 Uiso 1 calc 1 R . .
C4 C 0.0623(17) 0.7571(11) 0.6252(8) 0.136(6) Uani 1 d 1 . . .
H4 H 0.0892 0.7538 0.6966 0.163 Uiso 1 calc 1 R . .
C34 C 0.4593(11) 0.4892(12) -0.1537(12) 0.116(4) Uani 1 d 1 . . .
H34 H 0.5181 0.4598 -0.1611 0.139 Uiso 1 calc 1 R . .
C33 C 0.4981(11) 0.6153(12) -0.1295(11) 0.118(4) Uani 1 d 1 . . .
H33 H 0.5835 0.6704 -0.1213 0.142 Uiso 1 calc 1 R . .
C21 C 0.5711(12) 0.9611(13) 0.2969(12) 0.136(5) Uani 1 d 1 . . .
H21 H 0.6622 1.0251 0.3292 0.163 Uiso 1 calc 1 R . .
C20 C 0.5314(11) 0.8591(16) 0.2256(12) 0.134(5) Uani 1 d 1 . . .
H20 H 0.5947 0.8547 0.2041 0.161 Uiso 1 calc 1 R . .
C1A C -0.0124(19) 0.8199(11) 0.5873(11) 0.146(6) Uani 1 d 1 . . .
H1A H -0.0410 0.8520 0.6314 0.175 Uiso 1 calc 1 R . .
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'
O O 0.0106 0.0060 '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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 '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
O4 Dy1 Ca1 42.41(10) 2_565 .
O4 Dy1 O2 73.71(14) 2_565 .
O4 Dy1 N2 133.02(15) 2_565 .
O4 Dy1 N4 66.91(16) 2_565 2_565
O4 Dy1 N1 80.15(17) 2_565 .
O4 Dy1 N3 131.03(18) 2_565 .
O2 Dy1 Ca1 42.46(10) . .
O2 Dy1 N2 65.75(15) . .
O2 Dy1 N4 89.10(18) . 2_565
O2 Dy1 N1 152.80(19) . .
O2 Dy1 N3 110.89(18) . .
O3 Dy1 Ca1 43.53(10) . .
O3 Dy1 O4 69.85(14) . 2_565
O3 Dy1 O2 72.50(16) . .
O3 Dy1 N2 116.42(18) . .
O3 Dy1 N4 136.23(17) . 2_565
O3 Dy1 N1 91.7(2) . .
O3 Dy1 N3 66.07(18) . .
O1 Dy1 Ca1 172.14(16) . .
O1 Dy1 O4 131.30(18) . 2_565
O1 Dy1 O2 136.44(18) . .
O1 Dy1 O3 143.4(2) . .
O1 Dy1 N2 73.45(19) . .
O1 Dy1 N4 75.4(2) . 2_565
O1 Dy1 N1 68.2(2) . .
O1 Dy1 N3 80.3(2) . .
N2 Dy1 Ca1 107.58(12) . .
N4 Dy1 Ca1 96.78(13) 2_565 .
N4 Dy1 N2 89.19(18) 2_565 .
N4 Dy1 N1 87.5(2) 2_565 .
N4 Dy1 N3 155.5(2) 2_565 .
N1 Dy1 Ca1 111.30(16) . .
N1 Dy1 N2 141.10(19) . .
N1 Dy1 N3 80.89(18) . .
N3 Dy1 Ca1 107.52(16) . .
N3 Dy1 N2 86.56(17) . .
Dy1 Ca1 Dy1 180.0 . 2_565
O4 Ca1 Dy1 137.08(9) 2_565 2_565
O4 Ca1 Dy1 42.92(9) 2_565 .
O4 Ca1 Dy1 137.08(9) . .
O4 Ca1 Dy1 42.92(9) . 2_565
O4 Ca1 O4 180.00(7) . 2_565
O4 Ca1 O2 74.67(14) 2_565 .
O4 Ca1 O2 105.33(14) 2_565 2_565
O4 Ca1 O2 105.33(14) . .
O4 Ca1 O2 74.67(14) . 2_565
O4 Ca1 O3 110.23(15) . .
O4 Ca1 O3 69.77(15) 2_565 .
O4 Ca1 O3 69.77(15) . 2_565
O4 Ca1 O3 110.23(15) 2_565 2_565
O2 Ca1 Dy1 43.12(10) . .
O2 Ca1 Dy1 136.88(10) 2_565 .
O2 Ca1 Dy1 136.88(10) . 2_565
O2 Ca1 Dy1 43.12(10) 2_565 2_565
O2 Ca1 O2 180.00(10) . 2_565
O2 Ca1 O3 107.46(16) . 2_565
O2 Ca1 O3 72.54(16) 2_565 2_565
O2 Ca1 O3 107.46(16) 2_565 .
O2 Ca1 O3 72.54(16) . .
O3 Ca1 Dy1 137.09(11) 2_565 .
O3 Ca1 Dy1 137.09(11) . 2_565
O3 Ca1 Dy1 42.91(11) 2_565 2_565
O3 Ca1 Dy1 42.91(11) . .
O3 Ca1 O3 179.999(1) 2_565 .
Ca1 O4 Dy1 94.68(14) . 2_565
C27 O4 Dy1 122.5(4) . 2_565
C27 O4 Ca1 125.8(4) . .
Ca1 O2 Dy1 94.42(14) . .
C10 O2 Dy1 123.6(4) . .
C10 O2 Ca1 139.0(4) . .
Dy1 O3 Ca1 93.56(14) . .
C18 O3 Dy1 121.8(5) . .
C18 O3 Ca1 137.6(5) . .
C1 O1 Dy1 124.4(5) . .
C15 N2 Dy1 115.9(4) . .
C3 N2 Dy1 126.3(5) . .
C3 N2 C15 117.8(6) . .
N1 C6 C1 117.1(6) . .
N1 C6 C5 120.8(9) . .
C5 C6 C1 122.0(9) . .
N2 C15 C14 122.3(6) . .
N2 C15 C10 116.7(5) . .
C14 C15 C10 121.1(6) . .
C31 N4 Dy1 114.6(4) . 2_565
C35 N4 Dy1 127.3(6) . 2_565
C35 N4 C31 118.1(7) . .
C6 N1 Dy1 111.9(5) . .
C9 N1 Dy1 130.7(6) . .
C9 N1 C6 117.4(7) . .
C15 C14 C13 118.0(8) . .
C16 C14 C15 117.3(7) . .
C16 C14 C13 124.6(7) . .
C10 C11 H11 118.5 . .
C10 C11 C12 123.1(8) . .
C12 C11 H11 118.5 . .
C22 N3 Dy1 115.9(4) . .
C26 N3 Dy1 125.2(7) . .
C26 N3 C22 118.9(7) . .
C29 C30 H30 118.6 . .
C29 C30 C32 122.7(8) . .
C32 C30 H30 118.6 . .
O2 C10 C15 117.7(5) . .
O2 C10 C11 125.7(6) . .
C11 C10 C15 116.7(6) . .
C14 C16 H16 120.3 . .
C17 C16 C14 119.4(7) . .
C17 C16 H16 120.3 . .
O3 C18 C22 119.4(7) . .
O3 C18 C19 122.0(8) . .
C19 C18 C22 118.6(7) . .
C22 C23 C21 120.4(10) . .
C24 C23 C22 117.9(12) . .
C24 C23 C21 121.7(10) . .
O1 C1 C6 117.4(7) . .
O1 C1 C2 123.4(10) . .
C2 C1 C6 119.2(8) . .
O4 C27 C31 118.3(5) . .
O4 C27 C28 123.7(6) . .
C28 C27 C31 118.0(6) . .
C6 C5 C4 116.0(12) . .
C7 C5 C6 116.3(11) . .
C7 C5 C4 127.7(10) . .
N3 C22 C18 116.4(6) . .
N3 C22 C23 122.9(8) . .
C23 C22 C18 120.7(9) . .
C11 C12 H12 119.5 . .
C13 C12 C11 121.0(8) . .
C13 C12 H12 119.5 . .
N4 C31 C27 117.1(5) . .
N4 C31 C32 122.2(6) . .
C32 C31 C27 120.7(6) . .
C30 C29 H29 120.6 . .
C30 C29 C28 118.8(8) . .
C28 C29 H29 120.6 . .
C14 C13 H13 119.9 . .
C12 C13 C14 120.2(7) . .
C12 C13 H13 119.9 . .
C16 C17 H17 119.6 . .
C16 C17 C3 120.9(8) . .
C3 C17 H17 119.6 . .
N3 C26 H26 120.1 . .
N3 C26 C25 119.8(12) . .
C25 C26 H26 120.1 . .
C27 C28 C29 122.3(7) . .
C27 C28 H28 118.8 . .
C29 C28 H28 118.8 . .
C26 C25 H25 119.4 . .
C24 C25 C26 121.2(11) . .
C24 C25 H25 119.4 . .
N1 C9 H9 117.8 . .
N1 C9 C8 124.5(11) . .
C8 C9 H9 117.8 . .
C5 C7 H7 119.3 . .
C8 C7 C5 121.5(10) . .
C8 C7 H7 119.3 . .
N4 C35 H35 117.5 . .
N4 C35 C34 125.0(10) . .
C34 C35 H35 117.5 . .
C30 C32 C31 117.5(8) . .
C30 C32 C33 126.6(8) . .
C33 C32 C31 115.9(8) . .
C1 C2 H2 120.5 . .
C1 C2 C1A 118.9(12) . .
C1A C2 H2 120.5 . .
N2 C3 C17 122.4(9) . .
N2 C3 H3 118.8 . .
C17 C3 H3 118.8 . .
C9 C8 H8 120.3 . .
C7 C8 C9 119.4(11) . .
C7 C8 H8 120.3 . .
C18 C19 H19 121.6 . .
C18 C19 C20 116.8(11) . .
C20 C19 H19 121.6 . .
C23 C24 H24 120.4 . .
C25 C24 C23 119.2(10) . .
C25 C24 H24 120.4 . .
C5 C4 H4 119.0 . .
C1A C4 C5 122.1(10) . .
C1A C4 H4 119.0 . .
C35 C34 H34 121.0 . .
C35 C34 C33 117.9(9) . .
C33 C34 H34 121.0 . .
C32 C33 H33 119.6 . .
C34 C33 C32 120.7(9) . .
C34 C33 H33 119.6 . .
C23 C21 H21 120.7 . .
C20 C21 C23 118.6(10) . .
C20 C21 H21 120.7 . .
C19 C20 H20 117.7 . .
C21 C20 C19 124.7(13) . .
C21 C20 H20 117.7 . .
C2 C1A H1A 119.2 . .
C4 C1A C2 121.7(11) . .
C4 C1A H1A 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 Ca1 3.4237(3) .
Dy1 O4 2.339(4) 2_565
Dy1 O2 2.347(4) .
Dy1 O3 2.336(4) .
Dy1 O1 2.252(5) .
Dy1 N2 2.544(5) .
Dy1 N4 2.511(6) 2_565
Dy1 N1 2.511(6) .
Dy1 N3 2.544(6) .
Ca1 Dy1 3.4237(3) 2_565
Ca1 O4 2.317(4) 2_565
Ca1 O4 2.316(4) .
Ca1 O2 2.318(4) 2_565
Ca1 O2 2.318(4) .
Ca1 O3 2.362(4) 2_565
Ca1 O3 2.362(4) .
O4 Dy1 2.339(4) 2_565
O4 C27 1.318(7) .
O2 C10 1.318(7) .
O3 C18 1.345(8) .
O1 C1 1.282(9) .
N2 C15 1.350(8) .
N2 C3 1.310(9) .
C6 N1 1.385(11) .
C6 C1 1.453(13) .
C6 C5 1.440(11) .
C15 C14 1.413(8) .
C15 C10 1.442(9) .
N4 Dy1 2.511(6) 2_565
N4 C31 1.386(9) .
N4 C35 1.312(10) .
N1 C9 1.268(10) .
C14 C16 1.396(12) .
C14 C13 1.417(12) .
C11 H11 0.9300 .
C11 C10 1.350(9) .
C11 C12 1.390(11) .
N3 C22 1.344(10) .
N3 C26 1.307(10) .
C30 H30 0.9300 .
C30 C29 1.354(14) .
C30 C32 1.385(13) .
C16 H16 0.9300 .
C16 C17 1.310(13) .
C18 C22 1.409(11) .
C18 C19 1.395(13) .
C23 C22 1.396(11) .
C23 C24 1.386(18) .
C23 C21 1.397(19) .
C1 C2 1.413(12) .
C27 C31 1.419(9) .
C27 C28 1.358(9) .
C5 C7 1.396(18) .
C5 C4 1.448(18) .
C12 H12 0.9300 .
C12 C13 1.349(14) .
C31 C32 1.417(10) .
C29 H29 0.9300 .
C29 C28 1.403(11) .
C13 H13 0.9300 .
C17 H17 0.9300 .
C17 C3 1.403(12) .
C26 H26 0.9300 .
C26 C25 1.450(15) .
C28 H28 0.9300 .
C25 H25 0.9300 .
C25 C24 1.30(2) .
C9 H9 0.9300 .
C9 C8 1.423(13) .
C7 H7 0.9300 .
C7 C8 1.282(18) .
C35 H35 0.9300 .
C35 C34 1.359(14) .
C32 C33 1.411(13) .
C2 H2 0.9300 .
C2 C1A 1.438(17) .
C3 H3 0.9300 .
C8 H8 0.9300 .
C19 H19 0.9300 .
C19 C20 1.450(15) .
C24 H24 0.9300 .
C4 H4 0.9300 .
C4 C1A 1.38(2) .
C34 H34 0.9300 .
C34 C33 1.403(16) .
C33 H33 0.9300 .
C21 H21 0.9300 .
C21 C20 1.29(2) .
C20 H20 0.9300 .
C1A H1A 0.9300 .
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
Dy1 Ca1 O4 Dy1 180.0 . 2_565
Dy1 Ca1 O4 C27 43.7(5) . .
Dy1 Ca1 O4 C27 -136.3(5) 2_565 .
Dy1 Ca1 O2 Dy1 180.000(1) 2_565 .
Dy1 Ca1 O2 C10 159.3(7) . .
Dy1 Ca1 O2 C10 -20.7(7) 2_565 .
Dy1 Ca1 O3 Dy1 180.0 2_565 .
Dy1 Ca1 O3 C18 -148.4(8) . .
Dy1 Ca1 O3 C18 31.6(8) 2_565 .
Dy1 O4 C27 C31 -8.1(7) 2_565 .
Dy1 O4 C27 C28 173.2(5) 2_565 .
Dy1 O2 C10 C15 -5.4(7) . .
Dy1 O2 C10 C11 174.1(6) . .
Dy1 O3 C18 C22 5.0(9) . .
Dy1 O3 C18 C19 -172.7(6) . .
Dy1 O1 C1 C6 11.7(10) . .
Dy1 O1 C1 C2 -169.4(7) . .
Dy1 N2 C15 C14 -176.7(4) . .
Dy1 N2 C15 C10 4.8(7) . .
Dy1 N2 C3 C17 176.1(6) . .
Dy1 N4 C31 C27 4.2(7) 2_565 .
Dy1 N4 C31 C32 -174.3(6) 2_565 .
Dy1 N4 C35 C34 174.3(10) 2_565 .
Dy1 N1 C9 C8 -177.2(7) . .
Dy1 N3 C22 C18 -5.8(7) . .
Dy1 N3 C22 C23 177.3(6) . .
Dy1 N3 C26 C25 -177.7(6) . .
Ca1 Dy1 O2 C10 -163.8(6) . .
Ca1 Dy1 O3 C18 155.4(6) . .
Ca1 Dy1 O1 C1 79.1(13) . .
Ca1 Dy1 N2 C15 2.3(4) . .
Ca1 Dy1 N2 C3 -174.9(6) . .
Ca1 Dy1 N1 C6 -167.0(4) . .
Ca1 Dy1 N1 C9 12.5(8) . .
Ca1 Dy1 N3 C22 -7.7(5) . .
Ca1 Dy1 N3 C26 170.3(5) . .
Ca1 O4 C27 C31 117.2(5) . .
Ca1 O4 C27 C28 -61.4(8) . .
Ca1 O2 C10 C15 -160.3(4) . .
Ca1 O2 C10 C11 19.2(11) . .
Ca1 O3 C18 C22 147.0(5) . .
Ca1 O3 C18 C19 -30.8(11) . .
O4 Dy1 Ca1 Dy1 -56(35) 2_565 2_565
O4 Dy1 Ca1 O4 180.0 2_565 .
O4 Dy1 Ca1 O2 -54.5(2) 2_565 2_565
O4 Dy1 Ca1 O2 125.5(2) 2_565 .
O4 Dy1 Ca1 O3 65.7(2) 2_565 2_565
O4 Dy1 Ca1 O3 -114.3(2) 2_565 .
O4 Dy1 O2 Ca1 -34.90(14) 2_565 .
O4 Dy1 O2 C10 161.3(5) 2_565 .
O4 Dy1 O3 Ca1 40.91(15) 2_565 .
O4 Dy1 O3 C18 -163.7(5) 2_565 .
O4 Dy1 O1 C1 44.4(7) 2_565 .
O4 Dy1 N2 C15 -37.9(5) 2_565 .
O4 Dy1 N2 C3 144.9(6) 2_565 .
O4 Dy1 N1 C6 -137.7(5) 2_565 .
O4 Dy1 N1 C9 41.8(8) 2_565 .
O4 Dy1 N3 C22 33.5(5) 2_565 .
O4 Dy1 N3 C26 -148.5(5) 2_565 .
O4 Ca1 O4 Dy1 -14(23) 2_565 2_565
O4 Ca1 O4 C27 -151(23) 2_565 .
O4 Ca1 O2 Dy1 35.10(15) 2_565 .
O4 Ca1 O2 Dy1 -144.90(15) . .
O4 Ca1 O2 C10 14.4(6) . .
O4 Ca1 O2 C10 -165.6(6) 2_565 .
O4 Ca1 O3 Dy1 -41.42(15) 2_565 .
O4 Ca1 O3 Dy1 138.58(15) . .
O4 Ca1 O3 C18 170.2(7) 2_565 .
O4 Ca1 O3 C18 -9.8(7) . .
O4 C27 C31 N4 2.0(9) . .
O4 C27 C31 C32 -179.5(7) . .
O4 C27 C28 C29 179.6(8) . .
O2 Dy1 Ca1 Dy1 178(100) . 2_565
O2 Dy1 Ca1 O4 -125.5(2) . 2_565
O2 Dy1 Ca1 O4 54.5(2) . .
O2 Dy1 Ca1 O2 180.001(1) . 2_565
O2 Dy1 Ca1 O3 -59.7(3) . 2_565
O2 Dy1 Ca1 O3 120.3(3) . .
O2 Dy1 O3 Ca1 -37.69(15) . .
O2 Dy1 O3 C18 117.7(5) . .
O2 Dy1 O1 C1 156.9(6) . .
O2 Dy1 N2 C15 -5.2(4) . .
O2 Dy1 N2 C3 177.6(7) . .
O2 Dy1 N1 C6 -153.8(4) . .
O2 Dy1 N1 C9 25.7(10) . .
O2 Dy1 N3 C22 -52.7(5) . .
O2 Dy1 N3 C26 125.3(5) . .
O2 Ca1 O4 Dy1 35.26(15) 2_565 2_565
O2 Ca1 O4 Dy1 -144.74(15) . 2_565
O2 Ca1 O4 C27 -101.1(4) 2_565 .
O2 Ca1 O4 C27 78.9(4) . .
O2 Ca1 O2 Dy1 102(16) 2_565 .
O2 Ca1 O2 C10 -99(17) 2_565 .
O2 Ca1 O3 Dy1 -141.76(16) 2_565 .
O2 Ca1 O3 Dy1 38.24(16) . .
O2 Ca1 O3 C18 -110.1(7) . .
O2 Ca1 O3 C18 69.9(7) 2_565 .
O3 Dy1 Ca1 Dy1 58(35) . 2_565
O3 Dy1 Ca1 O4 114.3(2) . 2_565
O3 Dy1 Ca1 O4 -65.7(2) . .
O3 Dy1 Ca1 O2 -120.3(3) . .
O3 Dy1 Ca1 O2 59.7(3) . 2_565
O3 Dy1 Ca1 O3 180.0 . 2_565
O3 Dy1 O2 Ca1 38.59(16) . .
O3 Dy1 O2 C10 -125.2(5) . .
O3 Dy1 O1 C1 -70.0(8) . .
O3 Dy1 N2 C15 48.5(4) . .
O3 Dy1 N2 C3 -128.7(6) . .
O3 Dy1 N1 C6 153.1(5) . .
O3 Dy1 N1 C9 -27.5(8) . .
O3 Dy1 N3 C22 5.9(4) . .
O3 Dy1 N3 C26 -176.1(6) . .
O3 Ca1 O4 Dy1 -41.41(15) 2_565 2_565
O3 Ca1 O4 Dy1 138.59(15) . 2_565
O3 Ca1 O4 C27 -177.7(5) 2_565 .
O3 Ca1 O4 C27 2.3(5) . .
O3 Ca1 O2 Dy1 141.94(16) 2_565 .
O3 Ca1 O2 Dy1 -38.06(16) . .
O3 Ca1 O2 C10 -58.8(6) 2_565 .
O3 Ca1 O2 C10 121.2(6) . .
O3 Ca1 O3 Dy1 -126(3) 2_565 .
O3 Ca1 O3 C18 86(4) 2_565 .
O3 C18 C22 N3 1.0(9) . .
O3 C18 C22 C23 178.0(7) . .
O3 C18 C19 C20 179.2(8) . .
O1 Dy1 Ca1 Dy1 -95(35) . 2_565
O1 Dy1 Ca1 O4 -39.3(10) . 2_565
O1 Dy1 Ca1 O4 140.7(10) . .
O1 Dy1 Ca1 O2 86.2(11) . .
O1 Dy1 Ca1 O2 -93.8(11) . 2_565
O1 Dy1 Ca1 O3 -153.6(11) . .
O1 Dy1 Ca1 O3 26.4(11) . 2_565
O1 Dy1 O2 Ca1 -168.6(2) . .
O1 Dy1 O2 C10 27.6(6) . .
O1 Dy1 O3 Ca1 174.1(2) . .
O1 Dy1 O3 C18 -30.5(7) . .
O1 Dy1 N2 C15 -169.6(5) . .
O1 Dy1 N2 C3 13.2(6) . .
O1 Dy1 N1 C6 4.5(5) . .
O1 Dy1 N1 C9 -176.0(8) . .
O1 Dy1 N3 C22 171.1(5) . .
O1 Dy1 N3 C26 -10.9(6) . .
O1 C1 C2 C1A -177.3(10) . .
N2 Dy1 Ca1 Dy1 168(35) . 2_565
N2 Dy1 Ca1 O4 44.4(2) . .
N2 Dy1 Ca1 O4 -135.6(2) . 2_565
N2 Dy1 Ca1 O2 -10.1(2) . .
N2 Dy1 Ca1 O2 169.9(2) . 2_565
N2 Dy1 Ca1 O3 -69.9(2) . 2_565
N2 Dy1 Ca1 O3 110.1(2) . .
N2 Dy1 O2 Ca1 169.4(2) . .
N2 Dy1 O2 C10 5.6(4) . .
N2 Dy1 O3 Ca1 -88.08(19) . .
N2 Dy1 O3 C18 67.3(5) . .
N2 Dy1 O1 C1 177.8(7) . .
N2 Dy1 N1 C6 14.8(6) . .
N2 Dy1 N1 C9 -165.7(7) . .
N2 Dy1 N3 C22 -115.1(4) . .
N2 Dy1 N3 C26 62.9(6) . .
N2 C15 C14 C16 -0.1(9) . .
N2 C15 C14 C13 -178.6(6) . .
N2 C15 C10 O2 -0.1(8) . .
N2 C15 C10 C11 -179.7(6) . .
C6 N1 C9 C8 2.3(14) . .
C6 C1 C2 C1A 1.6(15) . .
C6 C5 C7 C8 -1.6(17) . .
C6 C5 C4 C1A 4.6(17) . .
C15 N2 C3 C17 -1.0(12) . .
C15 C14 C16 C17 -0.3(11) . .
C15 C14 C13 C12 -1.3(12) . .
N4 Dy1 Ca1 Dy1 -100(35) 2_565 2_565
N4 Dy1 Ca1 O4 -44.3(2) 2_565 2_565
N4 Dy1 Ca1 O4 135.7(2) 2_565 .
N4 Dy1 Ca1 O2 -98.8(2) 2_565 2_565
N4 Dy1 Ca1 O2 81.2(2) 2_565 .
N4 Dy1 Ca1 O3 21.4(2) 2_565 2_565
N4 Dy1 Ca1 O3 -158.6(2) 2_565 .
N4 Dy1 O2 Ca1 -101.07(19) 2_565 .
N4 Dy1 O2 C10 95.1(5) 2_565 .
N4 Dy1 O3 Ca1 31.6(3) 2_565 .
N4 Dy1 O3 C18 -173.0(5) 2_565 .
N4 Dy1 O1 C1 84.2(7) 2_565 .
N4 Dy1 N2 C15 -94.6(4) 2_565 .
N4 Dy1 N2 C3 88.2(7) 2_565 .
N4 Dy1 N1 C6 -70.7(5) 2_565 .
N4 Dy1 N1 C9 108.7(8) 2_565 .
N4 Dy1 N3 C22 164.5(4) 2_565 .
N4 Dy1 N3 C26 -17.5(8) 2_565 .
N4 C31 C32 C30 177.6(9) . .
N4 C31 C32 C33 -2.1(13) . .
N4 C35 C34 C33 2(2) . .
N1 Dy1 Ca1 Dy1 -11(35) . 2_565
N1 Dy1 Ca1 O4 -134.4(2) . .
N1 Dy1 Ca1 O4 45.6(2) . 2_565
N1 Dy1 Ca1 O2 -8.9(2) . 2_565
N1 Dy1 Ca1 O2 171.1(2) . .
N1 Dy1 Ca1 O3 -68.6(2) . .
N1 Dy1 Ca1 O3 111.4(2) . 2_565
N1 Dy1 O2 Ca1 -18.4(5) . .
N1 Dy1 O2 C10 177.8(5) . .
N1 Dy1 O3 Ca1 119.76(19) . .
N1 Dy1 O3 C18 -84.8(5) . .
N1 Dy1 O1 C1 -8.9(6) . .
N1 Dy1 N2 C15 -179.5(4) . .
N1 Dy1 N2 C3 3.2(8) . .
N1 Dy1 N3 C22 101.9(5) . .
N1 Dy1 N3 C26 -80.1(6) . .
N1 C6 C1 O1 -6.1(11) . .
N1 C6 C1 C2 174.9(8) . .
N1 C6 C5 C7 3.4(12) . .
N1 C6 C5 C4 -177.8(8) . .
N1 C9 C8 C7 -0.5(17) . .
C14 C15 C10 O2 -178.7(5) . .
C14 C15 C10 C11 1.8(9) . .
C14 C16 C17 C3 0.0(14) . .
C11 C12 C13 C14 1.0(14) . .
N3 Dy1 Ca1 Dy1 76(35) . 2_565
N3 Dy1 Ca1 O4 132.47(19) . 2_565
N3 Dy1 Ca1 O4 -47.54(19) . .
N3 Dy1 Ca1 O2 77.9(2) . 2_565
N3 Dy1 Ca1 O2 -102.1(2) . .
N3 Dy1 Ca1 O3 18.2(2) . .
N3 Dy1 Ca1 O3 -161.8(2) . 2_565
N3 Dy1 O2 Ca1 93.4(2) . .
N3 Dy1 O2 C10 -70.4(5) . .
N3 Dy1 O3 Ca1 -161.0(2) . .
N3 Dy1 O3 C18 -5.6(5) . .
N3 Dy1 O1 C1 -92.9(7) . .
N3 Dy1 N2 C15 109.6(4) . .
N3 Dy1 N2 C3 -67.7(7) . .
N3 Dy1 N1 C6 87.6(5) . .
N3 Dy1 N1 C9 -92.9(8) . .
N3 C26 C25 C24 2.3(16) . .
C30 C29 C28 C27 0.6(16) . .
C30 C32 C33 C34 -179.9(13) . .
C10 C15 C14 C16 178.3(6) . .
C10 C15 C14 C13 -0.1(9) . .
C10 C11 C12 C13 0.8(14) . .
C16 C14 C13 C12 -179.6(8) . .
C16 C17 C3 N2 0.7(15) . .
C18 C19 C20 C21 3.2(19) . .
C23 C21 C20 C19 -5(2) . .
C1 C6 N1 Dy1 -1.1(8) . .
C1 C6 N1 C9 179.4(8) . .
C1 C6 C5 C7 -179.8(9) . .
C1 C6 C5 C4 -1.1(12) . .
C1 C2 C1A C4 2(2) . .
C27 C31 C32 C30 -0.8(13) . .
C27 C31 C32 C33 179.4(9) . .
C5 C6 N1 Dy1 175.8(6) . .
C5 C6 N1 C9 -3.7(11) . .
C5 C6 C1 O1 177.0(7) . .
C5 C6 C1 C2 -1.9(12) . .
C5 C7 C8 C9 0.2(18) . .
C5 C4 C1A C2 -5(2) . .
C22 N3 C26 C25 0.2(11) . .
C22 C18 C19 C20 1.4(13) . .
C22 C23 C24 C25 3.2(17) . .
C22 C23 C21 C20 2(2) . .
C12 C11 C10 O2 178.4(7) . .
C12 C11 C10 C15 -2.1(11) . .
C31 N4 C35 C34 -3.9(16) . .
C31 C27 C28 C29 0.9(12) . .
C31 C32 C33 C34 -0.2(18) . .
C29 C30 C32 C31 2.4(18) . .
C29 C30 C32 C33 -177.9(12) . .
C13 C14 C16 C17 178.1(8) . .
C26 N3 C22 C18 176.1(6) . .
C26 N3 C22 C23 -0.8(10) . .
C26 C25 C24 C23 -3.9(19) . .
C28 C27 C31 N4 -179.3(6) . .
C28 C27 C31 C32 -0.8(10) . .
C7 C5 C4 C1A -176.8(13) . .
C35 N4 C31 C27 -177.4(8) . .
C35 N4 C31 C32 4.1(12) . .
C35 C34 C33 C32 0(2) . .
C32 C30 C29 C28 -2.3(19) . .
C3 N2 C15 C14 0.8(9) . .
C3 N2 C15 C10 -177.7(7) . .
C19 C18 C22 N3 178.9(7) . .
C19 C18 C22 C23 -4.2(11) . .
C24 C23 C22 N3 -0.8(13) . .
C24 C23 C22 C18 -177.6(8) . .
C24 C23 C21 C20 -178.0(13) . .
C4 C5 C7 C8 179.8(11) . .
C21 C23 C22 N3 179.5(9) . .
C21 C23 C22 C18 2.8(14) . .
C21 C23 C24 C25 -177.2(12) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139170864
