#------------------------------------------------------------------------------
#$Date: 2016-11-11 08:38:39 +0200 (Fri, 11 Nov 2016) $
#$Revision: 188395 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/70/7227082.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_7227082
loop_
_publ_author_name
'D'Vries, Richard Fernando'
'Gómez, Germán'
'Lionello, Diego E.'
'Fuertes, Cecilia'
'Soler-Illia, Galo'
'Ellena, Javier A.'
_publ_section_title
;
 Luminescence, Chemical Sensing and Mechanical Properties of Crystalline
 Materials Based on Lanthanide-Sulfonate Coordination Polymers
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA23516F
_journal_year                    2016
_chemical_formula_moiety         'C44 H28 Dy2 N4 O15 S4, O0.9, 2(H2 O)'
_chemical_formula_sum            'C44 H32 Dy2 N4 O17.9 S4'
_chemical_formula_weight         1356.45
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-05-03 deposited with the CCDC.
2016-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.0710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2586(6)
_cell_length_b                   17.0438(7)
_cell_length_c                   18.9287(7)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.65
_cell_measurement_theta_min      2.39
_cell_volume                     4542.5(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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    'ShelXS (Sheldrick, 20015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            89917
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.617
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.532
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.9255.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.983
_exptl_crystal_description       needle
_exptl_crystal_F_000             2653
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method Hydrothermal
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.036
_exptl_crystal_size_min          0.026
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         9287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0345P)²+8.6578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0751
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6786
_reflns_number_total             9287
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra23516f2.cif
_cod_data_source_block           Phase3-Dy
_cod_original_formula_sum        'C44 H32 Dy2 N4 O17.90 S4'
_cod_database_code               7227082
_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_max   0.914
_shelx_estimated_absorpt_t_min   0.493
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: O16(0.76012) O0AA(0.14476)
3.a Free rotating group:
 O16(O17,H17A,H17B)
3.b Rotating group:
 O15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C9(H9), C12(H12), C14(H14), C15(H15),
 C17(H17), C19(H19), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C35(H35), C37(H37), C38(H38),
 C40(H40), C41(H41), C42(H42)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_occupancy
C1 C -0.2378(4) 0.2605(3) 0.2539(3) 0.0189(12) Uani 1 1 d . .
C2 C -0.2087(4) 0.2677(3) 0.3252(3) 0.0203(12) Uani 1 1 d . .
H2 H -0.1927 0.3168 0.3450 0.024 Uiso 1 1 calc R .
C3 C -0.2028(4) 0.2014(3) 0.3692(2) 0.0182(11) Uani 1 1 d . .
C4 C -0.6755(4) 0.2928(3) -0.0548(3) 0.0239(13) Uani 1 1 d . .
H4 H -0.6652 0.2440 -0.0331 0.029 Uiso 1 1 calc R .
C5 C -0.6651(4) 0.3592(3) -0.0149(3) 0.0244(13) Uani 1 1 d . .
C6 C -0.6787(4) 0.4343(4) -0.0462(3) 0.0327(15) Uani 1 1 d . .
H6 H -0.6686 0.4790 -0.0179 0.039 Uiso 1 1 calc R .
C7 C -0.2070(4) 0.0593(3) 0.3817(3) 0.0309(15) Uani 1 1 d . .
H7 H -0.2174 0.0097 0.3614 0.037 Uiso 1 1 calc R .
C8 C -0.2208(4) 0.1260(3) 0.3374(3) 0.0217(12) Uani 1 1 d . .
C9 C -0.2551(4) 0.1201(3) 0.2628(3) 0.0235(13) Uani 1 1 d . .
H9 H -0.2690 0.0712 0.2420 0.028 Uiso 1 1 calc R .
C10 C -0.2676(4) 0.1868(3) 0.2219(2) 0.0194(12) Uani 1 1 d . .
C11 C -0.4102(4) 0.2853(3) -0.0388(2) 0.0189(12) Uani 1 1 d . .
C12 C -0.4122(4) 0.3537(3) -0.0766(3) 0.0236(13) Uani 1 1 d . .
H12 H -0.3956 0.4005 -0.0525 0.028 Uiso 1 1 calc R .
C13 C -0.4394(4) 0.3543(3) -0.1522(3) 0.0223(12) Uani 1 1 d . .
C14 C 0.0690(4) 0.0778(4) 0.3068(3) 0.0327(15) Uani 1 1 d . .
H14 H 0.0846 0.0302 0.3297 0.039 Uiso 1 1 calc R .
C15 C 0.0546(4) 0.0812(3) 0.2340(3) 0.0292(14) Uani 1 1 d . .
H15 H 0.0626 0.0362 0.2077 0.035 Uiso 1 1 calc R .
C16 C 0.0281(4) 0.1512(3) 0.1984(3) 0.0242(13) Uani 1 1 d . .
C17 C 0.0126(4) 0.2176(3) 0.2363(3) 0.0255(13) Uani 1 1 d . .
H17 H -0.0099 0.2632 0.2123 0.031 Uiso 1 1 calc R .
C18 C -0.4688(4) 0.2838(3) -0.1876(3) 0.0225(12) Uani 1 1 d . .
C19 C -0.4778(4) 0.2152(3) -0.1468(3) 0.0222(12) Uani 1 1 d . .
H19 H -0.5023 0.1694 -0.1693 0.027 Uiso 1 1 calc R .
C20 C -0.4504(4) 0.2167(3) -0.0744(3) 0.0188(12) Uani 1 1 d . .
C21 C -0.4669(5) 0.3690(4) 0.2735(3) 0.0394(16) Uani 1 1 d . .
H21 H -0.4695 0.4091 0.2399 0.047 Uiso 1 1 calc R .
C22 C -0.4570(5) 0.3892(4) 0.3461(3) 0.050(2) Uani 1 1 d . .
H22 H -0.4559 0.4415 0.3602 0.060 Uiso 1 1 calc R .
C23 C -0.4492(5) 0.3305(5) 0.3955(3) 0.052(2) Uani 1 1 d . .
H23 H -0.4397 0.3428 0.4440 0.063 Uiso 1 1 calc R .
C24 C -0.4552(5) 0.2523(4) 0.3742(3) 0.0363(16) Uani 1 1 d . .
C25 C -0.4464(5) 0.1878(5) 0.4229(3) 0.0449(19) Uani 1 1 d . .
H25 H -0.4351 0.1975 0.4719 0.054 Uiso 1 1 calc R .
C26 C -0.4543(5) 0.1132(5) 0.3994(3) 0.0452(19) Uani 1 1 d . .
H26 H -0.4484 0.0723 0.4324 0.054 Uiso 1 1 calc R .
C27 C -0.4717(4) 0.0956(4) 0.3246(3) 0.0333(15) Uani 1 1 d . .
C28 C -0.4857(5) 0.0193(4) 0.2973(4) 0.0450(18) Uani 1 1 d . .
H28 H -0.4833 -0.0233 0.3282 0.054 Uiso 1 1 calc R .
C29 C -0.5029(5) 0.0080(4) 0.2250(4) 0.0477(19) Uani 1 1 d . .
H29 H -0.5127 -0.0423 0.2062 0.057 Uiso 1 1 calc R .
C30 C -0.5056(5) 0.0726(3) 0.1797(3) 0.0330(15) Uani 1 1 d . .
H30 H -0.5177 0.0638 0.1307 0.040 Uiso 1 1 calc R .
C31 C -0.4765(4) 0.1578(3) 0.2746(3) 0.0257(13) Uani 1 1 d . .
C32 C -0.4675(4) 0.2372(3) 0.2992(3) 0.0252(13) Uani 1 1 d . .
C33 C -0.1747(4) 0.3855(4) -0.0065(3) 0.0339(15) Uani 1 1 d . .
H33 H -0.1654 0.3970 0.0421 0.041 Uiso 1 1 calc R .
C34 C -0.1731(5) 0.4477(4) -0.0550(3) 0.0404(16) Uani 1 1 d . .
H34 H -0.1635 0.4990 -0.0386 0.048 Uiso 1 1 calc R .
C35 C -0.1858(4) 0.4319(4) -0.1265(3) 0.0383(16) Uani 1 1 d . .
H35 H -0.1860 0.4725 -0.1594 0.046 Uiso 1 1 calc R .
C36 C -0.1985(4) 0.3544(4) -0.1501(3) 0.0285(14) Uani 1 1 d . .
C37 C -0.2104(4) 0.3327(4) -0.2248(3) 0.0399(17) Uani 1 1 d . .
H37 H -0.2109 0.3716 -0.2593 0.048 Uiso 1 1 calc R .
C38 C -0.2209(5) 0.2583(4) -0.2450(3) 0.0433(18) Uani 1 1 d . .
H38 H -0.2283 0.2461 -0.2934 0.052 Uiso 1 1 calc R .
C39 C -0.2209(4) 0.1962(4) -0.1937(3) 0.0347(15) Uani 1 1 d . .
C40 C -0.2304(5) 0.1167(4) -0.2121(3) 0.050(2) Uani 1 1 d . .
H40 H -0.2367 0.1019 -0.2599 0.060 Uiso 1 1 calc R .
C41 C -0.2304(5) 0.0611(4) -0.1611(3) 0.050(2) Uani 1 1 d . .
H41 H -0.2359 0.0083 -0.1733 0.061 Uiso 1 1 calc R .
C42 C -0.2221(5) 0.0847(4) -0.0896(3) 0.0379(16) Uani 1 1 d . .
H42 H -0.2234 0.0464 -0.0548 0.046 Uiso 1 1 calc R .
C43 C -0.2101(4) 0.2154(4) -0.1201(3) 0.0288(14) Uani 1 1 d . .
C44 C -0.1980(4) 0.2955(4) -0.0985(3) 0.0276(13) Uani 1 1 d . .
O1 O -0.1871(3) 0.3098(2) 0.13734(18) 0.0268(9) Uani 1 1 d . .
O2 O -0.1903(3) 0.4050(2) 0.23206(19) 0.0308(10) Uani 1 1 d . .
O3 O -0.3376(3) 0.3551(2) 0.16569(17) 0.0241(9) Uani 1 1 d . .
O4 O -0.5295(3) 0.3813(2) 0.09324(19) 0.0314(10) Uani 1 1 d . .
O5 O -0.6270(3) 0.2702(2) 0.09862(18) 0.0261(9) Uani 1 1 d . .
O6 O -0.6931(3) 0.4008(3) 0.11189(19) 0.0419(12) Uani 1 1 d . .
O7 O -0.3112(3) 0.1865(2) 0.15204(17) 0.0201(8) Uani 1 1 d . .
O8 O -0.3594(3) 0.1148(2) 0.01061(19) 0.0266(9) Uani 1 1 d . .
O9 O -0.5062(3) 0.0728(2) -0.06279(18) 0.0275(9) Uani 1 1 d . .
O10 O -0.5094(3) 0.1619(2) 0.03706(17) 0.0245(9) Uani 1 1 d . .
O11 O 0.1040(3) 0.1947(3) 0.0892(2) 0.0419(11) Uani 1 1 d . .
O12 O -0.0647(3) 0.2047(2) 0.07944(19) 0.0293(9) Uani 1 1 d . .
O13 O 0.0081(3) 0.0761(2) 0.0786(2) 0.0389(11) Uani 1 1 d . .
O14 O -0.3710(3) 0.2793(2) 0.03079(17) 0.0223(9) Uani 1 1 d . .
O15 O -0.1842(3) 0.0732(2) 0.0841(2) 0.0384(11) Uani 1 1 d . .
H15A H -0.2326 0.0470 0.0911 0.058 Uiso 1 1 d GR .
H15B H -0.1432 0.0729 0.1220 0.058 Uiso 1 1 d GR .
O16 O 0.0972(6) 0.3688(4) 0.1097(5) 0.091(3) Uiso 0.7601 1 d . P
O17 O 0.7130(4) 0.9428(3) 0.0649(3) 0.0719(17) Uani 1 1 d G .
H17A H 0.7045 0.9291 0.0212 0.108 Uiso 1 1 d G .
H17B H 0.6632 0.9651 0.0744 0.108 Uiso 1 1 d G .
O18 O 0.2737(4) 0.1155(4) 0.0729(4) 0.079(2) Uani 1 1 d . .
H18A H 0.217(7) 0.123(6) 0.073(6) 0.118 Uiso 1 1 d R .
H18B H 0.313(8) 0.147(6) 0.078(6) 0.118 Uiso 1 1 d R .
S1 S -0.23746(10) 0.33980(8) 0.19449(7) 0.0225(3) Uani 1 1 d . .
S2 S -0.62930(11) 0.35405(9) 0.07872(7) 0.0265(3) Uani 1 1 d . .
S3 S -0.45713(10) 0.13366(8) -0.01998(6) 0.0208(3) Uani 1 1 d . .
S4 S 0.01948(11) 0.15629(9) 0.10468(7) 0.0273(3) Uani 1 1 d . .
Dy1 Dy -0.22966(2) 0.20338(2) 0.05631(2) 0.02083(8) Uani 1 1 d . .
Dy2 Dy -0.45279(2) 0.25770(2) 0.12531(2) 0.02028(8) Uani 1 1 d . .
N1 N -0.4728(3) 0.2956(3) 0.2506(2) 0.0257(11) Uani 1 1 d . .
N2 N -0.4920(3) 0.1456(3) 0.2023(2) 0.0252(11) Uani 1 1 d . .
N3 N -0.1886(3) 0.3111(3) -0.0263(2) 0.0245(11) Uani 1 1 d . .
N4 N -0.2124(3) 0.1598(3) -0.0689(2) 0.0297(12) Uani 1 1 d . .
O0AA O 0.045(3) 0.3760(18) 0.0982(17) 0.041(8) Uiso 0.1448 1 d . P
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'
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'
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
C2 C1 C10 121.8(5) . .
C2 C1 S1 122.4(4) . .
C10 C1 S1 115.8(4) . .
C1 C2 H2 120.0 . .
C1 C2 C3 120.0(5) . .
C3 C2 H2 120.0 . .
C2 C3 C4 121.5(5) . 4_666
C2 C3 C8 119.2(4) . .
C8 C3 C4 119.2(5) . 4_666
C3 C4 H4 120.3 4_565 .
C5 C4 C3 119.3(5) . 4_565
C5 C4 H4 120.3 . .
C4 C5 C6 121.8(5) . .
C4 C5 S2 120.4(4) . .
C6 C5 S2 117.7(4) . .
C5 C6 H6 120.3 . .
C7 C6 C5 119.5(5) 4_565 .
C7 C6 H6 120.3 4_565 .
C6 C7 H7 119.3 4_666 .
C6 C7 C8 121.4(5) 4_666 .
C8 C7 H7 119.3 . .
C7 C8 C3 118.6(4) . .
C7 C8 C9 121.8(5) . .
C9 C8 C3 119.6(5) . .
C8 C9 H9 120.1 . .
C10 C9 C8 119.7(5) . .
C10 C9 H9 120.1 . .
C9 C10 C1 119.0(4) . .
O7 C10 C1 118.2(4) . .
O7 C10 C9 122.8(5) . .
C12 C11 C20 118.6(4) . .
O14 C11 C12 123.1(5) . .
O14 C11 C20 118.3(4) . .
C11 C12 H12 119.6 . .
C11 C12 C13 120.9(5) . .
C13 C12 H12 119.6 . .
C14 C13 C12 121.8(5) 4_565 .
C18 C13 C12 119.1(5) . .
C18 C13 C14 118.9(5) . 4_565
C13 C14 H14 119.7 4_666 .
C15 C14 C13 120.7(5) . 4_666
C15 C14 H14 119.7 . .
C14 C15 H15 119.6 . .
C14 C15 C16 120.7(5) . .
C16 C15 H15 119.6 . .
C15 C16 S4 120.0(4) . .
C17 C16 C15 120.5(5) . .
C17 C16 S4 119.5(4) . .
C16 C17 H17 120.2 . .
C16 C17 C18 119.5(5) . 4_666
C18 C17 H17 120.2 4_666 .
C13 C18 C17 119.4(5) . 4_565
C13 C18 C19 119.4(5) . .
C19 C18 C17 121.2(5) . 4_565
C18 C19 H19 120.2 . .
C20 C19 C18 119.7(5) . .
C20 C19 H19 120.2 . .
C11 C20 S3 115.9(4) . .
C19 C20 C11 121.4(5) . .
C19 C20 S3 122.6(4) . .
C22 C21 H21 118.5 . .
N1 C21 H21 118.5 . .
N1 C21 C22 123.1(6) . .
C21 C22 H22 120.8 . .
C23 C22 C21 118.5(7) . .
C23 C22 H22 120.8 . .
C22 C23 H23 119.7 . .
C22 C23 C24 120.6(6) . .
C24 C23 H23 119.7 . .
C23 C24 C25 123.7(6) . .
C23 C24 C32 117.1(6) . .
C32 C24 C25 119.2(6) . .
C24 C25 H25 119.4 . .
C26 C25 C24 121.3(6) . .
C26 C25 H25 119.4 . .
C25 C26 H26 119.4 . .
C25 C26 C27 121.2(6) . .
C27 C26 H26 119.4 . .
C28 C27 C26 123.5(6) . .
C28 C27 C31 117.4(6) . .
C31 C27 C26 119.1(6) . .
C27 C28 H28 120.2 . .
C29 C28 C27 119.5(6) . .
C29 C28 H28 120.2 . .
C28 C29 H29 120.4 . .
C28 C29 C30 119.3(6) . .
C30 C29 H29 120.4 . .
C29 C30 H30 118.0 . .
N2 C30 C29 123.9(6) . .
N2 C30 H30 118.0 . .
C27 C31 C32 120.0(5) . .
N2 C31 C27 122.5(5) . .
N2 C31 C32 117.5(5) . .
C24 C32 C31 119.1(5) . .
N1 C32 C24 122.0(5) . .
N1 C32 C31 118.9(5) . .
C34 C33 H33 118.2 . .
N3 C33 H33 118.2 . .
N3 C33 C34 123.6(6) . .
C33 C34 H34 120.5 . .
C35 C34 C33 119.1(6) . .
C35 C34 H34 120.5 . .
C34 C35 H35 120.2 . .
C34 C35 C36 119.6(6) . .
C36 C35 H35 120.2 . .
C35 C36 C37 122.9(6) . .
C35 C36 C44 118.0(5) . .
C44 C36 C37 119.1(6) . .
C36 C37 H37 119.4 . .
C38 C37 C36 121.1(6) . .
C38 C37 H37 119.4 . .
C37 C38 H38 119.3 . .
C37 C38 C39 121.5(6) . .
C39 C38 H38 119.3 . .
C40 C39 C38 123.8(6) . .
C40 C39 C43 117.3(6) . .
C43 C39 C38 118.8(6) . .
C39 C40 H40 119.6 . .
C41 C40 C39 120.8(6) . .
C41 C40 H40 119.6 . .
C40 C41 H41 120.7 . .
C40 C41 C42 118.6(6) . .
C42 C41 H41 120.7 . .
C41 C42 H42 118.4 . .
N4 C42 C41 123.2(6) . .
N4 C42 H42 118.4 . .
C39 C43 C44 119.5(5) . .
N4 C43 C39 121.9(6) . .
N4 C43 C44 118.5(5) . .
C36 C44 C43 119.9(5) . .
N3 C44 C36 122.8(5) . .
N3 C44 C43 117.2(5) . .
S1 O1 Dy1 128.8(2) . .
S1 O3 Dy2 125.3(2) . .
S2 O4 Dy2 99.1(2) . .
S2 O5 Dy2 96.73(19) . .
C10 O7 Dy1 123.1(3) . .
C10 O7 Dy2 116.9(3) . .
Dy1 O7 Dy2 106.75(13) . .
S3 O8 Dy1 128.9(2) . .
S3 O10 Dy2 125.3(2) . .
S4 O12 Dy1 143.6(2) . .
C11 O14 Dy1 116.4(3) . .
C11 O14 Dy2 125.8(3) . .
Dy2 O14 Dy1 105.67(13) . .
H15A O15 H15B 109.5 . .
Dy1 O15 H15A 109.2 . .
Dy1 O15 H15B 108.9 . .
H17A O17 H17B 109.5 . .
H18A O18 H18B 126(10) . .
O1 S1 C1 104.6(2) . .
O2 S1 C1 109.1(2) . .
O2 S1 O1 112.8(2) . .
O2 S1 O3 113.6(2) . .
O3 S1 C1 105.8(2) . .
O3 S1 O1 110.2(2) . .
C5 S2 Dy2 114.55(19) . .
O4 S2 C5 106.7(3) . .
O4 S2 Dy2 51.94(15) . .
O5 S2 C5 107.2(2) . .
O5 S2 O4 105.9(2) . .
O5 S2 Dy2 54.19(16) . .
O6 S2 C5 108.1(2) . .
O6 S2 O4 113.8(3) . .
O6 S2 O5 114.7(3) . .
O6 S2 Dy2 137.33(17) . .
O8 S3 C20 105.8(2) . .
O8 S3 O10 109.9(2) . .
O9 S3 C20 108.5(2) . .
O9 S3 O8 114.6(2) . .
O9 S3 O10 112.9(2) . .
O10 S3 C20 104.2(2) . .
O11 S4 C16 107.5(3) . .
O11 S4 O12 110.1(3) . .
O11 S4 O13 114.2(3) . .
O12 S4 C16 106.2(2) . .
O13 S4 C16 106.4(3) . .
O13 S4 O12 112.0(2) . .
O1 Dy1 O8 143.05(13) . .
O1 Dy1 Dy2 74.48(9) . .
O1 Dy1 N3 77.66(13) . .
O1 Dy1 N4 140.39(14) . .
O7 Dy1 O1 72.60(12) . .
O7 Dy1 O8 75.80(12) . .
O7 Dy1 O12 118.11(12) . .
O7 Dy1 O14 73.33(12) . .
O7 Dy1 O15 82.10(14) . .
O7 Dy1 Dy2 36.81(9) . .
O7 Dy1 N3 139.73(14) . .
O7 Dy1 N4 146.02(14) . .
O8 Dy1 Dy2 68.76(9) . .
O8 Dy1 N3 117.72(13) . .
O8 Dy1 N4 70.53(14) . .
O12 Dy1 O1 74.02(13) . .
O12 Dy1 O8 139.59(13) . .
O12 Dy1 O14 146.38(13) . .
O12 Dy1 O15 74.41(14) . .
O12 Dy1 Dy2 145.40(9) . .
O12 Dy1 N3 77.55(14) . .
O12 Dy1 N4 86.22(14) . .
O14 Dy1 O1 80.74(12) . .
O14 Dy1 O8 72.18(12) . .
O14 Dy1 Dy2 36.55(8) . .
O14 Dy1 N3 75.62(14) . .
O14 Dy1 N4 100.01(14) . .
O15 Dy1 O1 122.66(13) . .
O15 Dy1 O8 70.22(13) . .
O15 Dy1 O14 138.99(14) . .
O15 Dy1 Dy2 112.07(11) . .
O15 Dy1 N3 137.66(15) . .
O15 Dy1 N4 82.44(15) . .
N3 Dy1 Dy2 109.09(10) . .
N4 Dy1 Dy2 127.80(11) . .
N4 Dy1 N3 64.54(15) . .
O3 Dy2 O4 74.52(12) . .
O3 Dy2 O5 128.97(12) . .
O3 Dy2 O10 147.66(12) . .
O3 Dy2 S2 102.48(9) . .
O3 Dy2 Dy1 72.69(9) . .
O3 Dy2 N1 72.09(14) . .
O3 Dy2 N2 123.30(13) . .
O4 Dy2 O5 57.95(13) . .
O4 Dy2 S2 28.97(10) . .
O4 Dy2 Dy1 120.42(10) . .
O4 Dy2 N1 84.17(14) . .
O4 Dy2 N2 132.56(14) . .
O5 Dy2 S2 29.09(9) . .
O5 Dy2 Dy1 146.60(8) . .
O5 Dy2 N1 84.88(13) . .
O5 Dy2 N2 82.87(14) . .
O7 Dy2 O3 76.34(12) . .
O7 Dy2 O4 148.24(13) . .
O7 Dy2 O5 153.61(12) . .
O7 Dy2 O10 88.95(12) . .
O7 Dy2 S2 174.89(9) . .
O7 Dy2 Dy1 36.43(8) . .
O7 Dy2 N1 98.70(13) . .
O7 Dy2 N2 75.17(14) . .
O10 Dy2 O4 109.42(12) . .
O10 Dy2 O5 72.33(12) . .
O10 Dy2 S2 89.62(9) . .
O10 Dy2 Dy1 78.38(9) . .
O10 Dy2 N1 139.45(14) . .
O10 Dy2 N2 78.72(13) . .
O14 Dy2 O3 74.36(12) . .
O14 Dy2 O4 85.98(13) . .
O14 Dy2 O5 116.23(12) . .
O14 Dy2 O7 74.18(12) . .
O14 Dy2 O10 73.96(12) . .
O14 Dy2 S2 100.71(9) . .
O14 Dy2 Dy1 37.78(9) . .
O14 Dy2 N1 146.43(14) . .
O14 Dy2 N2 138.87(14) . .
S2 Dy2 Dy1 138.46(3) . .
N1 Dy2 S2 85.56(11) . .
N1 Dy2 Dy1 128.41(11) . .
N1 Dy2 N2 65.24(15) . .
N2 Dy2 S2 109.34(11) . .
N2 Dy2 Dy1 107.02(10) . .
C21 N1 C32 118.7(5) . .
C21 N1 Dy2 122.8(4) . .
C32 N1 Dy2 116.8(4) . .
C30 N2 C31 117.4(5) . .
C30 N2 Dy2 124.2(4) . .
C31 N2 Dy2 116.7(4) . .
C33 N3 C44 116.8(5) . .
C33 N3 Dy1 123.8(4) . .
C44 N3 Dy1 118.4(4) . .
C42 N4 C43 118.0(5) . .
C42 N4 Dy1 122.2(4) . .
C43 N4 Dy1 118.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.354(7) .
C1 C10 1.429(7) .
C1 S1 1.759(5) .
C2 H2 0.9300 .
C2 C3 1.398(7) .
C3 C4 1.433(7) 4_666
C3 C8 1.424(7) .
C4 C3 1.433(7) 4_565
C4 H4 0.9300 .
C4 C5 1.356(7) .
C5 C6 1.410(8) .
C5 S2 1.768(5) .
C6 H6 0.9300 .
C6 C7 1.365(7) 4_565
C7 C6 1.365(7) 4_666
C7 H7 0.9300 .
C7 C8 1.409(7) .
C8 C9 1.423(7) .
C9 H9 0.9300 .
C9 C10 1.372(7) .
C10 O7 1.369(5) .
C11 C12 1.366(7) .
C11 C20 1.424(7) .
C11 O14 1.351(6) .
C12 H12 0.9300 .
C12 C13 1.422(7) .
C13 C14 1.409(8) 4_565
C13 C18 1.408(8) .
C14 C13 1.409(8) 4_666
C14 H14 0.9300 .
C14 C15 1.363(7) .
C15 H15 0.9300 .
C15 C16 1.392(8) .
C16 C17 1.377(8) .
C16 S4 1.762(5) .
C17 H17 0.9300 .
C17 C18 1.423(7) 4_666
C18 C17 1.423(7) 4_565
C18 C19 1.419(7) .
C19 H19 0.9300 .
C19 C20 1.364(7) .
C20 S3 1.762(5) .
C21 H21 0.9300 .
C21 C22 1.402(8) .
C21 N1 1.322(7) .
C22 H22 0.9300 .
C22 C23 1.362(10) .
C23 H23 0.9300 .
C23 C24 1.391(10) .
C24 C25 1.429(9) .
C24 C32 1.425(7) .
C25 H25 0.9300 .
C25 C26 1.346(10) .
C26 H26 0.9300 .
C26 C27 1.431(9) .
C27 C28 1.402(9) .
C27 C31 1.415(8) .
C28 H28 0.9300 .
C28 C29 1.364(9) .
C29 H29 0.9300 .
C29 C30 1.392(8) .
C30 H30 0.9300 .
C30 N2 1.321(7) .
C31 C32 1.429(8) .
C31 N2 1.368(6) .
C32 N1 1.350(7) .
C33 H33 0.9300 .
C33 C34 1.405(8) .
C33 N3 1.328(7) .
C34 H34 0.9300 .
C34 C35 1.365(8) .
C35 H35 0.9300 .
C35 C36 1.397(9) .
C36 C37 1.446(8) .
C36 C44 1.399(8) .
C37 H37 0.9300 .
C37 C38 1.326(9) .
C38 H38 0.9300 .
C38 C39 1.436(9) .
C39 C40 1.400(9) .
C39 C43 1.416(8) .
C40 H40 0.9300 .
C40 C41 1.352(9) .
C41 H41 0.9300 .
C41 C42 1.399(8) .
C42 H42 0.9300 .
C42 N4 1.339(7) .
C43 C44 1.427(8) .
C43 N4 1.360(7) .
C44 N3 1.379(7) .
O1 S1 1.481(4) .
O1 Dy1 2.391(4) .
O2 S1 1.428(4) .
O3 S1 1.470(4) .
O3 Dy2 2.375(4) .
O4 S2 1.480(4) .
O4 Dy2 2.406(4) .
O5 S2 1.477(4) .
O5 Dy2 2.464(4) .
O6 S2 1.427(4) .
O7 Dy1 2.320(3) .
O7 Dy2 2.341(4) .
O8 S3 1.458(4) .
O8 Dy1 2.439(4) .
O9 S3 1.429(4) .
O10 S3 1.485(4) .
O10 Dy2 2.384(3) .
O11 S4 1.442(4) .
O12 S4 1.472(4) .
O12 Dy1 2.324(4) .
O13 S4 1.454(4) .
O14 Dy1 2.380(4) .
O14 Dy2 2.314(4) .
O15 H15A 0.8496 .
O15 H15B 0.8503 .
O15 Dy1 2.348(4) .
O16 O0AA 0.75(3) .
O17 H17A 0.8498 .
O17 H17B 0.8494 .
O18 H18A 0.81(10) .
O18 H18B 0.77(10) .
S2 Dy2 3.0180(15) .
Dy1 Dy2 3.7411(4) .
Dy1 N3 2.539(5) .
Dy1 N4 2.532(4) .
Dy2 N1 2.517(4) .
Dy2 N2 2.518(4) .
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
C1 C2 C3 C4 -177.7(5) . 4_666
C1 C2 C3 C8 4.6(8) . .
C1 C10 O7 Dy1 75.3(5) . .
C1 C10 O7 Dy2 -60.4(5) . .
C2 C1 C10 C9 -8.4(8) . .
C2 C1 C10 O7 168.9(5) . .
C2 C1 S1 O1 129.3(5) . .
C2 C1 S1 O2 8.3(6) . .
C2 C1 S1 O3 -114.3(5) . .
C2 C3 C8 C7 174.9(5) . .
C2 C3 C8 C9 -7.3(8) . .
C3 C4 C5 C6 -1.0(9) 4_565 .
C3 C4 C5 S2 -178.8(4) 4_565 .
C3 C8 C9 C10 2.1(8) . .
C4 C3 C8 C7 -2.8(8) 4_666 .
C4 C3 C8 C9 175.0(5) 4_666 .
C4 C5 C6 C7 2.6(10) . 4_565
C4 C5 S2 O4 106.7(5) . .
C4 C5 S2 O5 -6.3(6) . .
C4 C5 S2 O6 -130.4(5) . .
C4 C5 S2 Dy2 51.5(5) . .
C6 C5 S2 O4 -71.1(5) . .
C6 C5 S2 O5 175.8(5) . .
C6 C5 S2 O6 51.7(6) . .
C6 C5 S2 Dy2 -126.3(4) . .
C6 C7 C8 C3 1.2(9) 4_666 .
C6 C7 C8 C9 -176.6(6) 4_666 .
C7 C8 C9 C10 179.9(6) . .
C8 C9 C10 C1 5.5(8) . .
C8 C9 C10 O7 -171.6(5) . .
C9 C10 O7 Dy1 -107.5(5) . .
C9 C10 O7 Dy2 116.8(5) . .
C10 C1 C2 C3 3.2(8) . .
C10 C1 S1 O1 -48.6(5) . .
C10 C1 S1 O2 -169.6(4) . .
C10 C1 S1 O3 67.8(5) . .
C11 C12 C13 C14 -172.1(6) . 4_565
C11 C12 C13 C18 3.0(8) . .
C11 C20 S3 O8 -61.4(5) . .
C11 C20 S3 O9 175.0(4) . .
C11 C20 S3 O10 54.5(5) . .
C12 C11 C20 C19 9.6(8) . .
C12 C11 C20 S3 -173.1(4) . .
C12 C11 O14 Dy1 -111.5(5) . .
C12 C11 O14 Dy2 111.6(5) . .
C12 C13 C18 C17 -174.0(5) . 4_565
C12 C13 C18 C19 5.0(8) . .
C13 C14 C15 C16 -2.2(10) 4_666 .
C13 C18 C19 C20 -5.5(8) . .
C14 C13 C18 C17 1.2(8) 4_565 4_565
C14 C13 C18 C19 -179.8(5) 4_565 .
C14 C15 C16 C17 -2.4(9) . .
C14 C15 C16 S4 174.7(5) . .
C15 C16 C17 C18 5.0(9) . 4_666
C15 C16 S4 O11 -101.5(5) . .
C15 C16 S4 O12 140.6(5) . .
C15 C16 S4 O13 21.1(6) . .
C17 C16 S4 O11 75.6(5) . .
C17 C16 S4 O12 -42.3(5) . .
C17 C16 S4 O13 -161.8(5) . .
C17 C18 C19 C20 173.5(5) 4_565 .
C18 C19 C20 C11 -1.8(8) . .
C18 C19 C20 S3 -178.8(4) . .
C19 C20 S3 O8 115.8(5) . .
C19 C20 S3 O9 -7.7(6) . .
C19 C20 S3 O10 -128.3(5) . .
C20 C11 C12 C13 -10.1(8) . .
C20 C11 O14 Dy1 67.9(5) . .
C20 C11 O14 Dy2 -69.0(6) . .
C21 C22 C23 C24 -2.9(11) . .
C22 C21 N1 C32 -1.1(10) . .
C22 C21 N1 Dy2 -165.5(5) . .
C22 C23 C24 C25 179.2(7) . .
C22 C23 C24 C32 1.4(11) . .
C23 C24 C25 C26 178.9(7) . .
C23 C24 C32 C31 -178.4(6) . .
C23 C24 C32 N1 0.4(9) . .
C24 C25 C26 C27 0.1(11) . .
C24 C32 N1 C21 -0.5(9) . .
C24 C32 N1 Dy2 164.9(4) . .
C25 C24 C32 C31 3.7(9) . .
C25 C24 C32 N1 -177.6(6) . .
C25 C26 C27 C28 -176.4(7) . .
C25 C26 C27 C31 2.7(10) . .
C26 C27 C28 C29 179.2(6) . .
C26 C27 C31 C32 -2.2(9) . .
C26 C27 C31 N2 179.4(6) . .
C27 C28 C29 C30 0.4(11) . .
C27 C31 C32 C24 -0.9(9) . .
C27 C31 C32 N1 -179.7(5) . .
C27 C31 N2 C30 2.2(8) . .
C27 C31 N2 Dy2 -163.3(4) . .
C28 C27 C31 C32 176.9(6) . .
C28 C27 C31 N2 -1.5(9) . .
C28 C29 C30 N2 0.3(11) . .
C29 C30 N2 C31 -1.6(9) . .
C29 C30 N2 Dy2 162.8(5) . .
C31 C27 C28 C29 0.2(10) . .
C31 C32 N1 C21 178.2(6) . .
C31 C32 N1 Dy2 -16.4(7) . .
C32 C24 C25 C26 -3.3(10) . .
C32 C31 N2 C30 -176.3(5) . .
C32 C31 N2 Dy2 18.2(6) . .
C33 C34 C35 C36 -1.1(10) . .
C34 C33 N3 C44 2.8(9) . .
C34 C33 N3 Dy1 -165.2(5) . .
C34 C35 C36 C37 -178.7(6) . .
C34 C35 C36 C44 0.3(9) . .
C35 C36 C37 C38 179.0(6) . .
C35 C36 C44 C43 -179.7(5) . .
C35 C36 C44 N3 2.1(9) . .
C36 C37 C38 C39 0.2(10) . .
C36 C44 N3 C33 -3.6(8) . .
C36 C44 N3 Dy1 165.1(4) . .
C37 C36 C44 C43 -0.6(9) . .
C37 C36 C44 N3 -178.8(5) . .
C37 C38 C39 C40 -179.1(7) . .
C37 C38 C39 C43 0.3(10) . .
C38 C39 C40 C41 -179.6(7) . .
C38 C39 C43 C44 -1.0(9) . .
C38 C39 C43 N4 178.0(6) . .
C39 C40 C41 C42 0.8(11) . .
C39 C43 C44 C36 1.1(9) . .
C39 C43 C44 N3 179.4(5) . .
C39 C43 N4 C42 2.2(9) . .
C39 C43 N4 Dy1 -166.3(4) . .
C40 C39 C43 C44 178.5(6) . .
C40 C39 C43 N4 -2.5(9) . .
C40 C41 C42 N4 -1.2(11) . .
C41 C42 N4 C43 -0.3(10) . .
C41 C42 N4 Dy1 167.8(5) . .
C43 C39 C40 C41 0.9(11) . .
C43 C44 N3 C33 178.1(5) . .
C43 C44 N3 Dy1 -13.2(7) . .
C44 C36 C37 C38 0.0(10) . .
C44 C43 N4 C42 -178.8(6) . .
C44 C43 N4 Dy1 12.7(7) . .
O14 C11 C12 C13 169.3(5) . .
O14 C11 C20 C19 -169.8(5) . .
O14 C11 C20 S3 7.5(7) . .
S1 C1 C2 C3 -174.6(4) . .
S1 C1 C10 C9 169.5(4) . .
S1 C1 C10 O7 -13.2(7) . .
S2 C5 C6 C7 -179.5(5) . 4_565
S4 C16 C17 C18 -172.1(4) . 4_666
Dy1 O1 S1 C1 61.7(3) . .
Dy1 O1 S1 O2 -179.8(2) . .
Dy1 O1 S1 O3 -51.6(3) . .
Dy1 O8 S3 C20 40.5(3) . .
Dy1 O8 S3 O9 160.1(2) . .
Dy1 O8 S3 O10 -71.5(3) . .
Dy1 O12 S4 C16 -77.1(4) . .
Dy1 O12 S4 O11 166.8(3) . .
Dy1 O12 S4 O13 38.6(4) . .
Dy2 O3 S1 C1 -44.4(3) . .
Dy2 O3 S1 O1 68.1(3) . .
Dy2 O3 S1 O2 -164.2(2) . .
Dy2 O4 S2 C5 -108.4(2) . .
Dy2 O4 S2 O5 5.5(2) . .
Dy2 O4 S2 O6 132.4(2) . .
Dy2 O5 S2 C5 108.3(2) . .
Dy2 O5 S2 O4 -5.4(2) . .
Dy2 O5 S2 O6 -131.8(2) . .
Dy2 O10 S3 C20 -65.7(3) . .
Dy2 O10 S3 O8 47.3(3) . .
Dy2 O10 S3 O9 176.7(2) . .
N1 C21 C22 C23 2.8(11) . .
N2 C31 C32 C24 177.6(5) . .
N2 C31 C32 N1 -1.2(8) . .
N3 C33 C34 C35 -0.5(10) . .
N4 C43 C44 C36 -177.9(5) . .
N4 C43 C44 N3 0.4(8) . .
