#------------------------------------------------------------------------------
#$Date: 2015-10-09 12:02:05 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161403 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/60/7036076.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_7036076
loop_
_publ_author_name
'Carter, Korey P.'
'Zulato, Cecília H F'
'Rodrigues, Emille M.'
'Pope, Simon J. A.'
'Sigoli, Fernando A.'
'Cahill, Christopher L.'
_publ_section_title
;
 Controlling dimensionality via a dual ligand strategy in
 Ln-thiophene-2,5-dicarboxylic acid-terpyridine coordination polymers.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15843
_journal_page_last               15854
_journal_paper_doi               10.1039/c5dt02596f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C48 H32 Dy2 N6 O14 S3'
_chemical_formula_weight         1337.97
_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_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-07-02 deposited with the CCDC.
2015-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                109.983(5)
_cell_angle_beta                 99.963(4)
_cell_angle_gamma                99.123(4)
_cell_formula_units_Z            2
_cell_length_a                   10.007(5)
_cell_length_b                   14.298(6)
_cell_length_c                   18.414(6)
_cell_measurement_reflns_used    76363
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      55.435
_cell_measurement_theta_min      4.349
_cell_volume                     2370.3(17)
_computing_cell_refinement       'SAINT, Bruker-AXS'
_computing_data_collection       'APEX, Bruker-AXS'
_computing_data_reduction        'SAINT, Bruker-AXS'
_computing_molecular_graphics    'WINGX (Farrugia, 2012)'
_computing_publication_material  'Crystal Maker (Palmer, 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_number            23450
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         27.759
_diffrn_reflns_theta_min         1.214
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.336
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6295
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'TWINABS, Bruker-AXS (2008)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.723
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11073
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+2.2588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0659
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8725
_reflns_number_total             11073
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt02596f2.cif
_cod_data_source_block           Compound_6
_cod_depositor_comments
'Adding full bibliography for 7036071--7036081.cif.'
_cod_database_code               7036076
_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.
;
_shelxl_version_number           2013-4
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
_atom_site_refinement_flags_adp
Dy2 Dy 0.46477(2) 0.79166(2) 0.44024(2) 0.01421(5) Uani 1 1 d . .
Dy1 Dy 0.95066(2) 0.80405(2) 0.94028(2) 0.01357(5) Uani 1 1 d . .
S1 S 0.14733(11) 0.71692(8) 0.67750(6) 0.0234(2) Uani 1 1 d . .
S2 S 0.64877(11) 0.70455(8) 0.17350(6) 0.0240(2) Uani 1 1 d . .
S3 S 0.74184(12) 0.93576(8) 0.71944(6) 0.0252(2) Uani 1 1 d . .
O3 O 1.0075(3) 0.7362(2) 0.81076(16) 0.0230(6) Uani 1 1 d . .
O6 O 0.5001(3) 0.7292(2) 0.30550(16) 0.0257(6) Uani 1 1 d . .
O7 O 0.9011(3) 0.7604(2) 0.04504(17) 0.0280(7) Uani 1 1 d . .
O4 O 1.1356(3) 0.8878(2) 0.89329(16) 0.0258(6) Uani 1 1 d . .
N5 N 0.4136(3) 0.5972(2) 0.39537(18) 0.0182(7) Uani 1 1 d . .
N4 N 0.2135(3) 0.6950(3) 0.3661(2) 0.0236(7) Uani 1 1 d . .
N2 N 0.9126(3) 0.6101(2) 0.89432(18) 0.0179(7) Uani 1 1 d . .
O5 O 0.6435(3) 0.8734(2) 0.39086(17) 0.0321(7) Uani 1 1 d . .
N1 N 0.7044(3) 0.7007(3) 0.86563(19) 0.0230(7) Uani 1 1 d . .
O8 O 0.7333(3) 0.6233(2) 0.02368(17) 0.0310(7) Uani 1 1 d . .
O2 O 0.2340(3) 0.6373(2) 0.52741(18) 0.0361(8) Uani 1 1 d . .
N6 N 0.6715(4) 0.7188(3) 0.4699(2) 0.0281(8) Uani 1 1 d . .
O1 O 0.3688(4) 0.7844(3) 0.53997(19) 0.0521(10) Uani 1 1 d . .
N3 N 1.1686(4) 0.7385(3) 0.9673(2) 0.0249(8) Uani 1 1 d . .
O11 O 0.9056(3) 1.0576(2) 0.95078(15) 0.0241(6) Uani 1 1 d . .
O9 O 0.6104(3) 0.9185(2) 0.55483(16) 0.0260(6) Uani 1 1 d . .
O10 O 0.3768(3) 0.9154(2) 0.41495(17) 0.0291(7) Uani 1 1 d . .
C43 C 0.6379(4) 1.0087(3) 0.6034(2) 0.0182(8) Uani 1 1 d . .
C37 C 0.6046(4) 0.8033(3) 0.3231(2) 0.0210(8) Uani 1 1 d . .
C21 C 0.1027(4) 0.8144(3) 0.8263(2) 0.0203(8) Uani 1 1 d . .
C48 C 0.8604(4) 0.9894(3) 0.8826(2) 0.0159(8) Uani 1 1 d . .
C6 C 0.7838(4) 0.5493(3) 0.8613(2) 0.0221(9) Uani 1 1 d . .
C5 C 0.6710(4) 0.5984(3) 0.8401(2) 0.0220(8) Uani 1 1 d . .
C27 C 0.2834(4) 0.5395(3) 0.3595(2) 0.0222(9) Uani 1 1 d . .
C20 C 0.1788(4) 0.8203(3) 0.7655(2) 0.0215(8) Uani 1 1 d . .
C26 C 0.1747(4) 0.5919(3) 0.3395(2) 0.0227(9) Uani 1 1 d . .
C31 C 0.5150(4) 0.5520(3) 0.4132(2) 0.0234(9) Uani 1 1 d . .
C17 C 0.2670(4) 0.7820(4) 0.6443(2) 0.0273(10) Uani 1 1 d . .
C38 C 0.6838(4) 0.8061(3) 0.2626(2) 0.0229(9) Uani 1 1 d . .
C42 C 0.8056(4) 0.7100(3) 0.0639(2) 0.0203(8) Uani 1 1 d . .
C11 C 1.1595(4) 0.6373(3) 0.9477(2) 0.0239(9) Uani 1 1 d . .
C41 C 0.7801(4) 0.7639(3) 0.1442(2) 0.0220(9) Uani 1 1 d . .
C16 C 0.2904(4) 0.7284(4) 0.5638(2) 0.0263(9) Uani 1 1 d . .
C32 C 0.6583(4) 0.6174(3) 0.4473(2) 0.0240(9) Uani 1 1 d . .
C47 C 0.7991(4) 1.0202(3) 0.8163(2) 0.0207(8) Uani 1 1 d . .
C7 C 0.7558(5) 0.4451(3) 0.8473(3) 0.0344(11) Uani 1 1 d . .
H7 H 0.6664 0.4038 0.8224 0.041 Uiso 1 1 calc R U
C10 C 1.0175(5) 0.5689(3) 0.9145(2) 0.0237(9) Uani 1 1 d . .
C4 C 0.5386(5) 0.5407(4) 0.7941(3) 0.0346(11) Uani 1 1 d . .
H4 H 0.5185 0.4696 0.7759 0.042 Uiso 1 1 calc R U
C1 C 0.6042(5) 0.7473(4) 0.8482(3) 0.0345(11) Uani 1 1 d . .
H1 H 0.6263 0.8184 0.8666 0.041 Uiso 1 1 calc R U
C19 C 0.2781(5) 0.8999(3) 0.7688(3) 0.0343(11) Uani 1 1 d . .
H19 H 0.3096 0.9620 0.8122 0.041 Uiso 1 1 calc R U
C40 C 0.8463(5) 0.8583(3) 0.2011(3) 0.0308(10) Uani 1 1 d . .
H25 H 0.9197 0.9020 0.1956 0.037 Uiso 1 1 calc R U
C28 C 0.2507(5) 0.4342(3) 0.3424(3) 0.0347(11) Uani 1 1 d . .
H28 H 0.1601 0.3954 0.3169 0.042 Uiso 1 1 calc R U
C45 C 0.7261(5) 1.1207(3) 0.7507(2) 0.0317(11) Uani 1 1 d . .
H45 H 0.7084 1.1806 0.7460 0.038 Uiso 1 1 calc R U
C25 C 0.0392(5) 0.5382(4) 0.2957(3) 0.0364(11) Uani 1 1 d . .
H25A H 0.0148 0.4670 0.2770 0.044 Uiso 1 1 calc R U
C22 C 0.1156(5) 0.7448(4) 0.3523(3) 0.0359(11) Uani 1 1 d . .
H22 H 0.1407 0.8160 0.3719 0.043 Uiso 1 1 calc R U
C18 C 0.3274(5) 0.8777(4) 0.6994(3) 0.0375(12) Uani 1 1 d . .
H18 H 0.3947 0.9240 0.6918 0.045 Uiso 1 1 calc R U
C44 C 0.6976(4) 1.0302(3) 0.6885(2) 0.0212(8) Uani 1 1 d . .
C39 C 0.7912(5) 0.8825(3) 0.2693(3) 0.0309(10) Uani 1 1 d . .
H24 H 0.8246 0.9435 0.3135 0.037 Uiso 1 1 calc R U
C12 C 1.2796(5) 0.5988(4) 0.9568(3) 0.0399(12) Uani 1 1 d . .
H12 H 1.2713 0.5289 0.9432 0.048 Uiso 1 1 calc R U
C8 C 0.8630(6) 0.4050(3) 0.8710(3) 0.0397(12) Uani 1 1 d . .
H8 H 0.8465 0.3363 0.8644 0.048 Uiso 1 1 calc R U
C30 C 0.4880(5) 0.4477(3) 0.4002(3) 0.0334(11) Uani 1 1 d . .
H30 H 0.5592 0.4188 0.4157 0.040 Uiso 1 1 calc R U
C46 C 0.7853(5) 1.1147(3) 0.8231(3) 0.0302(10) Uani 1 1 d . .
H46 H 0.8125 1.1707 0.8714 0.036 Uiso 1 1 calc R U
C36 C 0.8007(5) 0.7806(4) 0.5007(3) 0.0369(11) Uani 1 1 d . .
H36 H 0.8097 0.8509 0.5168 0.044 Uiso 1 1 calc R U
C15 C 1.2961(5) 0.8013(4) 0.9957(3) 0.0336(11) Uani 1 1 d . .
H15 H 1.3035 0.8712 1.0096 0.040 Uiso 1 1 calc R U
C9 C 0.9949(5) 0.4669(3) 0.9047(3) 0.0382(12) Uani 1 1 d . .
H9 H 1.0687 0.4405 0.9208 0.046 Uiso 1 1 calc R U
C33 C 0.7754(5) 0.5769(4) 0.4548(3) 0.0391(12) Uani 1 1 d . .
H33 H 0.7654 0.5065 0.4387 0.047 Uiso 1 1 calc R U
C29 C 0.3539(5) 0.3887(3) 0.3640(3) 0.0382(12) Uani 1 1 d . .
H29 H 0.3336 0.3191 0.3542 0.046 Uiso 1 1 calc R U
C35 C 0.9190(5) 0.7452(4) 0.5095(3) 0.0441(13) Uani 1 1 d . .
H35 H 1.0065 0.7902 0.5308 0.053 Uiso 1 1 calc R U
C3 C 0.4376(5) 0.5899(4) 0.7759(3) 0.0420(12) Uani 1 1 d . .
H3 H 0.3489 0.5526 0.7450 0.050 Uiso 1 1 calc R U
C2 C 0.4702(5) 0.6952(4) 0.8043(3) 0.0409(12) Uani 1 1 d . .
H2 H 0.4033 0.7305 0.7941 0.049 Uiso 1 1 calc R U
C23 C -0.0208(5) 0.6962(4) 0.3103(3) 0.0443(13) Uani 1 1 d . .
H23 H -0.0859 0.7337 0.3024 0.053 Uiso 1 1 calc R U
O12 O 0.8581(3) 0.8968(2) 0.86506(17) 0.0277(7) Uani 1 1 d . .
OW1 O 0.7872(3) 0.9038(2) 1.01177(18) 0.0332(7) Uani 1 1 d . .
C13 C 1.4087(5) 0.6645(4) 0.9856(3) 0.0478(14) Uani 1 1 d . .
H13 H 1.4889 0.6400 0.9918 0.057 Uiso 1 1 calc R U
C34 C 0.9056(5) 0.6419(4) 0.4863(3) 0.0467(14) Uani 1 1 d . .
H34 H 0.9845 0.6158 0.4918 0.056 Uiso 1 1 calc R U
C14 C 1.4175(5) 0.7672(4) 1.0052(3) 0.0423(12) Uani 1 1 d . .
H14 H 1.5041 0.8135 1.0248 0.051 Uiso 1 1 calc R U
C24 C -0.0577(5) 0.5913(5) 0.2806(3) 0.0484(14) Uani 1 1 d . .
H24A H -0.1478 0.5565 0.2504 0.058 Uiso 1 1 calc R U
OW2 O 0.8659(9) 1.0429(5) 0.4783(5) 0.199(4) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
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 Dy2 O10 99.90(13) . .
O1 Dy2 O9 74.19(12) . .
O10 Dy2 O9 87.36(10) . .
O1 Dy2 O6 155.69(11) . .
O10 Dy2 O6 89.49(10) . .
O9 Dy2 O6 129.01(10) . .
O1 Dy2 O5 150.62(12) . .
O10 Dy2 O5 76.15(11) . .
O9 Dy2 O5 76.53(10) . .
O6 Dy2 O5 53.44(9) . .
O1 Dy2 N6 99.09(14) . .
O10 Dy2 N6 149.90(12) . .
O9 Dy2 N6 75.64(11) . .
O6 Dy2 N6 82.58(11) . .
O5 Dy2 N6 75.82(12) . .
O1 Dy2 N5 84.24(12) . .
O10 Dy2 N5 140.82(11) . .
O9 Dy2 N5 130.49(10) . .
O6 Dy2 N5 74.59(10) . .
O5 Dy2 N5 117.49(10) . .
N6 Dy2 N5 64.35(11) . .
O1 Dy2 N4 78.00(12) . .
O10 Dy2 N4 78.80(11) . .
O9 Dy2 N4 146.19(11) . .
O6 Dy2 N4 81.97(10) . .
O5 Dy2 N4 128.16(11) . .
N6 Dy2 N4 128.15(11) . .
N5 Dy2 N4 63.86(10) . .
O1 Dy2 C37 175.67(13) . .
O10 Dy2 C37 82.58(11) . .
O9 Dy2 C37 102.48(12) . .
O6 Dy2 C37 26.96(10) . .
O5 Dy2 C37 26.50(10) . .
N6 Dy2 C37 77.24(12) . .
N5 Dy2 C37 96.10(11) . .
N4 Dy2 C37 106.04(12) . .
O11 Dy1 O7 78.93(10) 2_777 1_556
O11 Dy1 O12 98.34(10) 2_777 .
O7 Dy1 O12 135.99(10) 1_556 .
O11 Dy1 O3 123.81(10) 2_777 .
O7 Dy1 O3 143.07(10) 1_556 .
O12 Dy1 O3 74.15(10) . .
O11 Dy1 O4 72.05(10) 2_777 .
O7 Dy1 O4 144.83(10) 1_556 .
O12 Dy1 O4 69.08(10) . .
O3 Dy1 O4 52.95(9) . .
O11 Dy1 N1 147.66(10) 2_777 .
O7 Dy1 N1 84.97(11) 1_556 .
O12 Dy1 N1 74.34(11) . .
O3 Dy1 N1 85.18(10) . .
O4 Dy1 N1 129.93(10) . .
O11 Dy1 N3 77.93(11) 2_777 .
O7 Dy1 N3 83.77(11) 1_556 .
O12 Dy1 N3 139.21(11) . .
O3 Dy1 N3 74.79(10) . .
O4 Dy1 N3 71.24(11) . .
N1 Dy1 N3 128.15(11) . .
O11 Dy1 N2 134.67(10) 2_777 .
O7 Dy1 N2 73.01(10) 1_556 .
O12 Dy1 N2 126.53(10) . .
O3 Dy1 N2 70.68(9) . .
O4 Dy1 N2 114.92(10) . .
N1 Dy1 N2 63.87(10) . .
N3 Dy1 N2 64.42(11) . .
O11 Dy1 OW1 73.80(10) 2_777 .
O7 Dy1 OW1 66.31(10) 1_556 .
O12 Dy1 OW1 70.76(10) . .
O3 Dy1 OW1 142.85(10) . .
O4 Dy1 OW1 121.54(10) . .
N1 Dy1 OW1 74.07(11) . .
N3 Dy1 OW1 141.94(10) . .
N2 Dy1 OW1 122.92(10) . .
O11 Dy1 C21 98.14(12) 2_777 1_655
O7 Dy1 C21 155.15(11) 1_556 1_655
O12 Dy1 C21 68.81(10) . 1_655
O3 Dy1 C21 26.43(10) . 1_655
O4 Dy1 C21 26.53(10) . 1_655
N1 Dy1 C21 107.81(12) . 1_655
N3 Dy1 C21 71.55(11) . 1_655
N2 Dy1 C21 93.17(11) . 1_655
OW1 Dy1 C21 137.01(10) . 1_655
C20 S1 C17 91.5(2) . .
C38 S2 C41 91.8(2) . .
C47 S3 C44 91.41(19) . .
C21 O3 Dy1 93.5(2) 1_655 .
C37 O6 Dy2 92.5(2) . .
C42 O7 Dy1 142.2(3) . 1_554
C21 O4 Dy1 92.0(2) 1_655 .
C31 N5 C27 118.9(3) . .
C31 N5 Dy2 119.9(3) . .
C27 N5 Dy2 120.9(2) . .
C22 N4 C26 117.7(4) . .
C22 N4 Dy2 121.1(3) . .
C26 N4 Dy2 121.2(3) . .
C10 N2 C6 118.6(3) . .
C10 N2 Dy1 119.9(3) . .
C6 N2 Dy1 120.6(2) . .
C37 O5 Dy2 92.5(2) . .
C5 N1 C1 117.9(4) . .
C5 N1 Dy1 121.6(3) . .
C1 N1 Dy1 120.5(3) . .
C32 N6 C36 118.3(4) . .
C32 N6 Dy2 121.1(3) . .
C36 N6 Dy2 120.1(3) . .
C16 O1 Dy2 145.8(3) . .
C15 N3 C11 117.7(4) . .
C15 N3 Dy1 121.7(3) . .
C11 N3 Dy1 120.4(3) . .
C48 O11 Dy1 161.4(3) . 2_777
C43 O9 Dy2 147.9(3) . .
C43 O10 Dy2 163.0(3) 2_676 .
O9 C43 O10 124.6(4) . 2_676
O9 C43 C44 118.3(3) . .
O10 C43 C44 117.0(3) 2_676 .
O5 C37 O6 121.5(4) . .
O5 C37 C38 119.1(4) . .
O6 C37 C38 119.5(4) . .
O5 C37 Dy2 61.0(2) . .
O6 C37 Dy2 60.5(2) . .
C38 C37 Dy2 176.8(3) . .
O3 C21 O4 121.5(4) 1_455 1_455
O3 C21 C20 119.5(4) 1_455 .
O4 C21 C20 119.0(4) 1_455 .
O3 C21 Dy1 60.06(19) 1_455 1_455
O4 C21 Dy1 61.4(2) 1_455 1_455
C20 C21 Dy1 178.5(3) . 1_455
O12 C48 O11 125.4(3) . .
O12 C48 C47 116.9(3) . .
O11 C48 C47 117.7(3) . .
N2 C6 C7 122.2(4) . .
N2 C6 C5 116.7(3) . .
C7 C6 C5 121.1(4) . .
N1 C5 C4 121.9(4) . .
N1 C5 C6 116.5(4) . .
C4 C5 C6 121.7(4) . .
N5 C27 C28 121.7(4) . .
N5 C27 C26 117.3(3) . .
C28 C27 C26 121.0(4) . .
C19 C20 C21 128.4(4) . .
C19 C20 S1 111.6(3) . .
C21 C20 S1 120.0(3) . .
N4 C26 C25 121.6(4) . .
N4 C26 C27 116.4(4) . .
C25 C26 C27 122.1(4) . .
N5 C31 C30 122.1(4) . .
N5 C31 C32 116.9(4) . .
C30 C31 C32 121.0(4) . .
C18 C17 C16 130.4(4) . .
C18 C17 S1 111.2(3) . .
C16 C17 S1 118.4(3) . .
C39 C38 C37 127.2(4) . .
C39 C38 S2 111.9(3) . .
C37 C38 S2 120.9(3) . .
O8 C42 O7 127.1(4) . .
O8 C42 C41 117.5(3) . .
O7 C42 C41 115.4(4) . .
N3 C11 C12 121.3(4) . .
N3 C11 C10 116.8(3) . .
C12 C11 C10 121.9(4) . .
C40 C41 C42 129.7(4) . .
C40 C41 S2 111.2(3) . .
C42 C41 S2 119.1(3) . .
O2 C16 O1 126.3(4) . .
O2 C16 C17 118.9(4) . .
O1 C16 C17 114.8(4) . .
N6 C32 C33 120.8(4) . .
N6 C32 C31 116.8(3) . .
C33 C32 C31 122.4(4) . .
C46 C47 C48 126.3(4) . .
C46 C47 S3 111.3(3) . .
C48 C47 S3 122.4(3) . .
C8 C7 C6 118.5(4) . .
C8 C7 H7 120.8 . .
C6 C7 H7 120.8 . .
N2 C10 C9 121.6(4) . .
N2 C10 C11 117.3(3) . .
C9 C10 C11 121.1(4) . .
C3 C4 C5 119.4(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C1 C2 123.4(4) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C20 C19 C18 112.5(4) . .
C20 C19 H19 123.8 . .
C18 C19 H19 123.8 . .
C41 C40 C39 112.9(4) . .
C41 C40 H25 123.5 . .
C39 C40 H25 123.5 . .
C29 C28 C27 119.3(4) . .
C29 C28 H28 120.4 . .
C27 C28 H28 120.4 . .
C44 C45 C46 112.6(4) . .
C44 C45 H45 123.7 . .
C46 C45 H45 123.7 . .
C24 C25 C26 119.3(5) . .
C24 C25 H25A 120.4 . .
C26 C25 H25A 120.4 . .
N4 C22 C23 123.5(4) . .
N4 C22 H22 118.2 . .
C23 C22 H22 118.2 . .
C17 C18 C19 113.3(4) . .
C17 C18 H18 123.3 . .
C19 C18 H18 123.3 . .
C45 C44 C43 127.5(4) . .
C45 C44 S3 111.1(3) . .
C43 C44 S3 121.4(3) . .
C38 C39 C40 112.2(4) . .
C38 C39 H24 123.9 . .
C40 C39 H24 123.9 . .
C13 C12 C11 119.8(5) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C7 C8 C9 119.4(4) . .
C7 C8 H8 120.3 . .
C9 C8 H8 120.3 . .
C29 C30 C31 118.8(4) . .
C29 C30 H30 120.6 . .
C31 C30 H30 120.6 . .
C47 C46 C45 113.6(4) . .
C47 C46 H46 123.2 . .
C45 C46 H46 123.2 . .
N6 C36 C35 123.3(4) . .
N6 C36 H36 118.3 . .
C35 C36 H36 118.3 . .
N3 C15 C14 123.2(5) . .
N3 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
C8 C9 C10 119.5(4) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
C34 C33 C32 119.4(4) . .
C34 C33 H33 120.3 . .
C32 C33 H33 120.3 . .
C28 C29 C30 119.1(4) . .
C28 C29 H29 120.4 . .
C30 C29 H29 120.4 . .
C36 C35 C34 118.3(5) . .
C36 C35 H35 120.8 . .
C34 C35 H35 120.8 . .
C2 C3 C4 118.9(4) . .
C2 C3 H3 120.5 . .
C4 C3 H3 120.5 . .
C3 C2 C1 118.5(4) . .
C3 C2 H2 120.7 . .
C1 C2 H2 120.7 . .
C24 C23 C22 118.3(5) . .
C24 C23 H23 120.8 . .
C22 C23 H23 120.8 . .
C48 O12 Dy1 132.5(3) . .
C12 C13 C14 118.7(4) . .
C12 C13 H13 120.6 . .
C14 C13 H13 120.6 . .
C35 C34 C33 119.7(4) . .
C35 C34 H34 120.1 . .
C33 C34 H34 120.1 . .
C13 C14 C15 119.2(5) . .
C13 C14 H14 120.4 . .
C15 C14 H14 120.4 . .
C23 C24 C25 119.5(5) . .
C23 C24 H24A 120.2 . .
C25 C24 H24A 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy2 O1 2.239(3) .
Dy2 O10 2.244(3) .
Dy2 O9 2.313(3) .
Dy2 O6 2.443(3) .
Dy2 O5 2.453(3) .
Dy2 N6 2.519(3) .
Dy2 N5 2.551(3) .
Dy2 N4 2.553(3) .
Dy2 C37 2.803(4) .
Dy1 O11 2.322(3) 2_777
Dy1 O7 2.326(3) 1_556
Dy1 O12 2.394(3) .
Dy1 O3 2.453(3) .
Dy1 O4 2.483(3) .
Dy1 N1 2.536(3) .
Dy1 N3 2.545(3) .
Dy1 N2 2.550(3) .
Dy1 OW1 2.578(3) .
Dy1 C21 2.825(4) 1_655
S1 C20 1.717(4) .
S1 C17 1.722(4) .
S2 C38 1.713(4) .
S2 C41 1.716(4) .
S3 C47 1.710(4) .
S3 C44 1.724(4) .
O3 C21 1.260(5) 1_655
O6 C37 1.272(5) .
O7 C42 1.273(5) .
O7 Dy1 2.326(3) 1_554
O4 C21 1.263(5) 1_655
N5 C31 1.339(5) .
N5 C27 1.342(5) .
N4 C22 1.338(5) .
N4 C26 1.350(5) .
N2 C10 1.340(5) .
N2 C6 1.341(5) .
O5 C37 1.252(5) .
N1 C5 1.339(5) .
N1 C1 1.342(5) .
O8 C42 1.229(5) .
O2 C16 1.226(5) .
N6 C32 1.342(5) .
N6 C36 1.347(6) .
O1 C16 1.269(5) .
N3 C15 1.339(6) .
N3 C11 1.350(5) .
O11 C48 1.249(4) .
O11 Dy1 2.322(3) 2_777
O9 C43 1.246(4) .
O10 C43 1.265(4) 2_676
C43 O10 1.265(4) 2_676
C43 C44 1.481(5) .
C37 C38 1.482(5) .
C21 O3 1.260(5) 1_455
C21 O4 1.263(5) 1_455
C21 C20 1.477(5) .
C21 Dy1 2.826(4) 1_455
C48 O12 1.247(4) .
C48 C47 1.500(5) .
C6 C7 1.395(6) .
C6 C5 1.486(6) .
C5 C4 1.393(6) .
C27 C28 1.399(6) .
C27 C26 1.480(6) .
C20 C19 1.364(6) .
C26 C25 1.396(6) .
C31 C30 1.399(6) .
C31 C32 1.479(6) .
C17 C18 1.358(6) .
C17 C16 1.496(6) .
C38 C39 1.362(6) .
C42 C41 1.503(5) .
C11 C12 1.407(6) .
C11 C10 1.483(6) .
C41 C40 1.367(6) .
C32 C33 1.393(6) .
C47 C46 1.345(5) .
C7 C8 1.369(7) .
C7 H7 0.9300 .
C10 C9 1.383(6) .
C4 C3 1.377(7) .
C4 H4 0.9300 .
C1 C2 1.380(6) .
C1 H1 0.9300 .
C19 C18 1.404(6) .
C19 H19 0.9300 .
C40 C39 1.415(6) .
C40 H25 0.9300 .
C28 C29 1.377(6) .
C28 H28 0.9300 .
C45 C44 1.351(5) .
C45 C46 1.399(6) .
C45 H45 0.9300 .
C25 C24 1.371(7) .
C25 H25A 0.9300 .
C22 C23 1.382(6) .
C22 H22 0.9300 .
C18 H18 0.9300 .
C39 H24 0.9300 .
C12 C13 1.368(7) .
C12 H12 0.9300 .
C8 C9 1.372(7) .
C8 H8 0.9300 .
C30 C29 1.380(7) .
C30 H30 0.9300 .
C46 H46 0.9300 .
C36 C35 1.365(6) .
C36 H36 0.9300 .
C15 C14 1.384(6) .
C15 H15 0.9300 .
C9 H9 0.9300 .
C33 C34 1.373(7) .
C33 H33 0.9300 .
C29 H29 0.9300 .
C35 C34 1.366(7) .
C35 H35 0.9300 .
C3 C2 1.376(7) .
C3 H3 0.9300 .
C2 H2 0.9300 .
C23 C24 1.370(7) .
C23 H23 0.9300 .
C13 C14 1.371(7) .
C13 H13 0.9300 .
C34 H34 0.9300 .
C14 H14 0.9300 .
C24 H24A 0.9300 .
