#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:01:31 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179910 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/06/7020606.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_7020606
loop_
_publ_author_name
'Jin, Hong-Guang'
'Hong, Xu-Jia'
'Li, Jing'
'Yan, Yuan-Zhao'
'Liu, Yi-Ting'
'Xu, Shi-Hai'
'Cai, Yue-Peng'
_publ_section_title
;
 Temperature-dependent assemblies from a 2-D triple-stranded meso-helical
 layer to a 3-D chain-layer metal-organic framework.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14239
_journal_page_last               14243
_journal_paper_doi               10.1039/c2dt32234j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C27 H29 Dy2 N3 O16'
_chemical_formula_weight         976.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.677(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.5222(14)
_cell_length_b                   14.6134(19)
_cell_length_c                   39.044(5)
_cell_measurement_reflns_used    1712
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.64
_cell_measurement_theta_min      2.39
_cell_volume                     5997.1(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0776
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15270
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.09
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.030
_exptl_absorpt_correction_T_max  0.5191
_exptl_absorpt_correction_T_min  0.3546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3776
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.386
_refine_diff_density_min         -1.354
_refine_diff_density_rms         0.222
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0841
_reflns_number_gt                3647
_reflns_number_total             5392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32234j.txt
_cod_data_source_block           892852(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5997.0(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7020606
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.53530(4) -0.00600(3) 0.048350(11) 0.01739(12) Uani 1 1 d .
Dy2 Dy 0.5000 0.21239(4) 0.2500 0.02047(17) Uani 1 2 d S
Dy3 Dy 0.5000 0.57973(4) 0.2500 0.01664(16) Uani 1 2 d S
N1 N -0.0568(6) -0.1270(5) 0.0492(2) 0.0258(19) Uani 1 1 d .
N2 N 0.7496(7) 0.3509(5) 0.1281(2) 0.033(2) Uani 1 1 d .
N3 N 0.2151(7) 0.3846(5) 0.1439(2) 0.031(2) Uani 1 1 d .
C1 C 0.0581(8) 0.0123(7) 0.0628(3) 0.042(3) Uani 1 1 d .
H1A H -0.0248 0.0333 0.0685 0.063 Uiso 1 1 calc R
H1B H 0.0986 0.0581 0.0494 0.063 Uiso 1 1 calc R
H1C H 0.1086 0.0011 0.0835 0.063 Uiso 1 1 calc R
C2 C -0.1862(8) -0.2639(6) 0.0445(3) 0.036(3) Uani 1 1 d .
H2A H -0.1698 -0.2854 0.0675 0.053 Uiso 1 1 calc R
H2B H -0.1998 -0.3153 0.0294 0.053 Uiso 1 1 calc R
H2C H -0.2607 -0.2259 0.0436 0.053 Uiso 1 1 calc R
C3 C -0.0126(8) -0.3275(6) -0.0111(3) 0.023(2) Uani 1 1 d .
C4 C 0.0454(8) -0.0747(6) 0.0425(2) 0.021(2) Uani 1 1 d U
C5 C -0.0734(8) -0.2092(6) 0.0333(2) 0.025(2) Uani 1 1 d .
C6 C 0.0056(8) -0.2386(6) 0.0075(2) 0.021(2) Uani 1 1 d U
C7 C 0.1045(8) -0.1807(5) -0.0009(2) 0.021(2) Uani 1 1 d .
H7 H 0.1546 -0.1957 -0.0190 0.025 Uiso 1 1 calc R
C8 C 0.1290(7) -0.1018(6) 0.0173(2) 0.022(2) Uani 1 1 d .
C9 C 0.2518(8) -0.0509(6) 0.0105(3) 0.021(2) Uani 1 1 d U
C10 C 0.5265(9) 0.1493(7) 0.1120(3) 0.030(2) Uani 1 1 d .
C11 C 0.7679(9) 0.2398(7) 0.0834(3) 0.046(3) Uani 1 1 d .
H11A H 0.8394 0.2788 0.0797 0.068 Uiso 1 1 calc R
H11B H 0.7133 0.2380 0.0630 0.068 Uiso 1 1 calc R
H11C H 0.7975 0.1791 0.0888 0.068 Uiso 1 1 calc R
C12 C 0.7705(10) 0.4686(8) 0.1710(3) 0.064(4) Uani 1 1 d .
H12A H 0.8535 0.4705 0.1617 0.096 Uiso 1 1 calc R
H12B H 0.7788 0.4605 0.1954 0.096 Uiso 1 1 calc R
H12C H 0.7266 0.5249 0.1658 0.096 Uiso 1 1 calc R
C13 C 0.5310(8) 0.2785(6) 0.1523(2) 0.025(2) Uani 1 1 d .
H13 H 0.4577 0.2531 0.1607 0.030 Uiso 1 1 calc R
C14 C 0.5853(9) 0.2380(6) 0.1245(2) 0.027(2) Uani 1 1 d .
C15 C 0.6951(9) 0.2765(6) 0.1127(2) 0.029(2) Uani 1 1 d .
C16 C 0.6959(9) 0.3897(7) 0.1552(2) 0.032(3) Uani 1 1 d .
C17 C 0.5833(8) 0.3569(6) 0.1681(2) 0.023(2) Uani 1 1 d .
C18 C 0.5224(8) 0.3905(6) 0.1998(2) 0.023(2) Uani 1 1 d .
C19 C 0.3112(9) 0.5345(6) 0.1490(3) 0.039(3) Uani 1 1 d .
H19A H 0.4000 0.5222 0.1536 0.059 Uiso 1 1 calc R
H19B H 0.2892 0.5915 0.1594 0.059 Uiso 1 1 calc R
H19C H 0.2941 0.5381 0.1246 0.059 Uiso 1 1 calc R
C20 C 0.1365(9) 0.2331(6) 0.1312(3) 0.040(3) Uani 1 1 d .
H20A H 0.1164 0.2556 0.1085 0.060 Uiso 1 1 calc R
H20B H 0.0694 0.1939 0.1382 0.060 Uiso 1 1 calc R
H20C H 0.2148 0.1993 0.1314 0.060 Uiso 1 1 calc R
C21 C 0.0383(10) 0.2341(7) 0.2041(2) 0.029(2) Uani 1 1 d .
C22 C 0.1924(9) 0.5514(6) 0.2171(3) 0.029(2) Uani 1 1 d .
C23 C 0.2338(8) 0.4591(6) 0.1634(3) 0.026(2) Uani 1 1 d .
C24 C 0.1508(9) 0.3128(6) 0.1557(3) 0.028(3) Uani 1 1 d .
C25 C 0.0963(8) 0.3137(5) 0.1873(2) 0.019(2) Uani 1 1 d .
C26 C 0.1087(7) 0.3947(6) 0.2063(2) 0.025(2) Uani 1 1 d .
H26 H 0.0700 0.3989 0.2272 0.029 Uiso 1 1 calc R
C27 C 0.1775(8) 0.4689(6) 0.1948(2) 0.022(2) Uani 1 1 d .
O1 O -0.0320(5) -0.4012(4) 0.00540(16) 0.0252(15) Uani 1 1 d .
O2 O -0.0056(6) -0.3288(4) -0.04271(17) 0.0307(17) Uani 1 1 d .
O3 O 0.2825(6) -0.0447(4) -0.02028(17) 0.0334(17) Uani 1 1 d .
O4 O 0.3182(5) -0.0254(4) 0.03638(17) 0.0297(17) Uani 1 1 d .
O5 O 0.4605(6) -0.0526(4) 0.10105(19) 0.0333(17) Uani 1 1 d D
H5A H 0.404(6) -0.089(4) 0.108(2) 0.050 Uiso 1 1 d D
H5B H 0.447(8) -0.001(3) 0.111(2) 0.050 Uiso 1 1 d D
O6 O 0.7146(6) -0.0629(5) 0.07672(17) 0.0308(17) Uani 1 1 d D
H6A H 0.780(5) -0.076(6) 0.0657(17) 0.046 Uiso 1 1 d D
H6B H 0.720(7) -0.098(5) 0.0943(14) 0.046 Uiso 1 1 d D
O7 O 0.5541(6) 0.1197(4) 0.08229(16) 0.0320(17) Uani 1 1 d .
O8 O 0.4552(7) 0.1085(5) 0.13144(19) 0.058(2) Uani 1 1 d .
O9 O 0.7020(5) 0.2753(5) 0.2381(2) 0.0379(18) Uani 1 1 d D
H9A H 0.774(4) 0.255(5) 0.233(2) 0.057 Uiso 1 1 d D
H9B H 0.717(7) 0.325(4) 0.249(2) 0.057 Uiso 1 1 d D
O10 O 0.3618(6) 0.1522(5) 0.20657(18) 0.0366(18) Uani 1 1 d D
H10A H 0.288(4) 0.165(6) 0.199(2) 0.055 Uiso 1 1 d D
H10B H 0.394(7) 0.117(6) 0.1922(18) 0.055 Uiso 1 1 d D
O11 O 0.4515(6) 0.3354(4) 0.21489(16) 0.0281(16) Uani 1 1 d .
O12 O 0.5435(6) 0.4722(4) 0.21003(16) 0.0334(17) Uani 1 1 d .
O13 O 0.2990(6) 0.5688(5) 0.23080(19) 0.047(2) Uani 1 1 d .
O14 O 0.0961(6) 0.5995(5) 0.22007(19) 0.049(2) Uani 1 1 d .
O15 O -0.0660(8) 0.2394(6) 0.2171(3) 0.091(3) Uani 1 1 d .
O16 O 0.0996(6) 0.1584(4) 0.20572(17) 0.0379(18) 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'
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
O7 Dy1 O6 88.0(2) . .
O7 Dy1 O4 105.9(2) . .
O6 Dy1 O4 146.0(2) . .
O7 Dy1 O5 75.3(2) . .
O6 Dy1 O5 76.9(2) . .
O4 Dy1 O5 76.9(2) . .
O7 Dy1 O1 84.5(2) . 3
O6 Dy1 O1 142.3(2) . 3
O4 Dy1 O1 71.1(2) . 3
O5 Dy1 O1 135.5(2) . 3
O7 Dy1 O3 88.1(2) . 5_655
O6 Dy1 O3 70.9(2) . 5_655
O4 Dy1 O3 138.8(2) . 5_655
O5 Dy1 O3 144.1(2) . 5_655
O1 Dy1 O3 72.0(2) 3 5_655
O7 Dy1 O2 149.4(2) . 7_545
O6 Dy1 O2 77.5(2) . 7_545
O4 Dy1 O2 75.0(2) . 7_545
O5 Dy1 O2 75.2(2) . 7_545
O1 Dy1 O2 123.1(2) 3 7_545
O3 Dy1 O2 111.7(2) 5_655 7_545
O7 Dy1 O1 158.1(2) . 7_545
O6 Dy1 O1 100.8(2) . 7_545
O4 Dy1 O1 77.9(2) . 7_545
O5 Dy1 O1 126.1(2) . 7_545
O1 Dy1 O1 76.3(2) 3 7_545
O3 Dy1 O1 76.2(2) 5_655 7_545
O2 Dy1 O1 52.5(2) 7_545 7_545
O7 Dy1 C3 175.1(3) . 7_545
O6 Dy1 C3 89.1(3) . 7_545
O4 Dy1 C3 74.6(2) . 7_545
O5 Dy1 C3 100.2(2) . 7_545
O1 Dy1 C3 100.2(3) 3 7_545
O3 Dy1 C3 94.7(2) 5_655 7_545
O2 Dy1 C3 25.8(2) 7_545 7_545
O1 Dy1 C3 26.7(2) 7_545 7_545
O7 Dy1 Dy1 123.23(16) . 5_655
O6 Dy1 Dy1 127.63(16) . 5_655
O4 Dy1 Dy1 70.32(16) . 5_655
O5 Dy1 Dy1 145.64(17) . 5_655
O1 Dy1 Dy1 39.45(14) 3 5_655
O3 Dy1 Dy1 69.68(16) 5_655 5_655
O2 Dy1 Dy1 86.46(16) 7_545 5_655
O1 Dy1 Dy1 36.82(13) 7_545 5_655
C3 Dy1 Dy1 61.6(2) 7_545 5_655
O14 Dy2 O14 87.5(4) 3_545 4_545
O14 Dy2 O11 110.5(2) 3_545 .
O14 Dy2 O11 141.0(2) 4_545 .
O14 Dy2 O11 141.0(2) 3_545 2_655
O14 Dy2 O11 110.5(2) 4_545 2_655
O11 Dy2 O11 77.4(3) . 2_655
O14 Dy2 O10 68.6(2) 3_545 .
O14 Dy2 O10 79.9(3) 4_545 .
O11 Dy2 O10 75.6(2) . .
O11 Dy2 O10 146.4(2) 2_655 .
O14 Dy2 O10 79.9(3) 3_545 2_655
O14 Dy2 O10 68.6(2) 4_545 2_655
O11 Dy2 O10 146.4(2) . 2_655
O11 Dy2 O10 75.6(2) 2_655 2_655
O10 Dy2 O10 136.1(4) . 2_655
O14 Dy2 O9 76.1(2) 3_545 .
O14 Dy2 O9 143.0(2) 4_545 .
O11 Dy2 O9 76.0(2) . .
O11 Dy2 O9 68.9(2) 2_655 .
O10 Dy2 O9 122.1(3) . .
O10 Dy2 O9 76.0(2) 2_655 .
O14 Dy2 O9 143.0(2) 3_545 2_655
O14 Dy2 O9 76.1(2) 4_545 2_655
O11 Dy2 O9 68.9(2) . 2_655
O11 Dy2 O9 76.0(2) 2_655 2_655
O10 Dy2 O9 76.0(2) . 2_655
O10 Dy2 O9 122.1(3) 2_655 2_655
O9 Dy2 O9 134.6(3) . 2_655
O13 Dy3 O13 171.8(4) . 2_655
O13 Dy3 O12 86.4(2) . .
O13 Dy3 O12 87.9(3) 2_655 .
O13 Dy3 O12 87.9(3) . 2_655
O13 Dy3 O12 86.4(2) 2_655 2_655
O12 Dy3 O12 92.7(3) . 2_655
O13 Dy3 O16 103.7(3) . 3
O13 Dy3 O16 80.4(2) 2_655 3
O12 Dy3 O16 73.9(2) . 3
O12 Dy3 O16 161.5(2) 2_655 3
O13 Dy3 O16 80.4(2) . 4
O13 Dy3 O16 103.7(3) 2_655 4
O12 Dy3 O16 161.5(2) . 4
O12 Dy3 O16 73.9(2) 2_655 4
O16 Dy3 O16 121.8(3) 3 4
O13 Dy3 O15 71.6(3) . 3
O13 Dy3 O15 115.9(3) 2_655 3
O12 Dy3 O15 108.7(3) . 3
O12 Dy3 O15 148.8(2) 2_655 3
O16 Dy3 O15 49.7(2) 3 3
O16 Dy3 O15 79.5(3) 4 3
O13 Dy3 O15 115.9(2) . 4
O13 Dy3 O15 71.6(3) 2_655 4
O12 Dy3 O15 148.8(2) . 4
O12 Dy3 O15 108.7(3) 2_655 4
O16 Dy3 O15 79.5(3) 3 4
O16 Dy3 O15 49.7(2) 4 4
O15 Dy3 O15 63.1(4) 3 4
O13 Dy3 C21 90.3(3) . 3
O13 Dy3 C21 96.1(3) 2_655 3
O12 Dy3 C21 94.2(2) . 3
O12 Dy3 C21 172.7(3) 2_655 3
O16 Dy3 C21 25.3(2) 3 3
O16 Dy3 C21 98.8(3) 4 3
O15 Dy3 C21 24.9(2) 3 3
O15 Dy3 C21 65.9(3) 4 3
O13 Dy3 C21 96.1(3) . 4
O13 Dy3 C21 90.3(3) 2_655 4
O12 Dy3 C21 172.7(3) . 4
O12 Dy3 C21 94.2(2) 2_655 4
O16 Dy3 C21 98.8(3) 3 4
O16 Dy3 C21 25.3(2) 4 4
O15 Dy3 C21 65.9(3) 3 4
O15 Dy3 C21 24.9(2) 4 4
C21 Dy3 C21 78.9(4) 3 4
C4 N1 C5 119.7(7) . .
C16 N2 C15 120.0(8) . .
C23 N3 C24 120.4(8) . .
C4 C1 H1A 109.5 . .
C4 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C4 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C5 C2 H2A 109.5 . .
C5 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C5 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
O2 C3 O1 120.5(8) . .
O2 C3 C6 119.0(8) . .
O1 C3 C6 120.5(9) . .
O2 C3 Dy1 59.0(5) . 7_545
O1 C3 Dy1 61.5(5) . 7_545
C6 C3 Dy1 177.0(7) . 7_545
N1 C4 C8 120.3(8) . .
N1 C4 C1 115.3(8) . .
C8 C4 C1 124.4(8) . .
N1 C5 C6 122.1(8) . .
N1 C5 C2 114.9(8) . .
C6 C5 C2 123.0(8) . .
C7 C6 C5 117.2(8) . .
C7 C6 C3 119.5(8) . .
C5 C6 C3 123.3(8) . .
C8 C7 C6 120.9(8) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C4 119.3(8) . .
C7 C8 C9 117.5(8) . .
C4 C8 C9 123.1(8) . .
O4 C9 O3 125.9(8) . .
O4 C9 C8 116.7(8) . .
O3 C9 C8 117.2(8) . .
O8 C10 O7 124.0(9) . .
O8 C10 C14 117.6(9) . .
O7 C10 C14 118.3(9) . .
C15 C11 H11A 109.5 . .
C15 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C15 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C16 C12 H12A 109.5 . .
C16 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C16 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C14 C13 C17 121.9(9) . .
C14 C13 H13 119.1 . .
C17 C13 H13 119.1 . .
C13 C14 C15 118.0(9) . .
C13 C14 C10 116.3(8) . .
C15 C14 C10 125.3(9) . .
N2 C15 C14 121.4(9) . .
N2 C15 C11 113.7(8) . .
C14 C15 C11 124.8(9) . .
N2 C16 C17 122.4(8) . .
N2 C16 C12 114.4(8) . .
C17 C16 C12 123.2(9) . .
C16 C17 C13 116.3(8) . .
C16 C17 C18 126.1(8) . .
C13 C17 C18 117.2(8) . .
O11 C18 O12 123.4(8) . .
O11 C18 C17 117.4(8) . .
O12 C18 C17 119.2(8) . .
C23 C19 H19A 109.5 . .
C23 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C23 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C24 C20 H20A 109.5 . .
C24 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C24 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
O15 C21 O16 119.3(10) . .
O15 C21 C25 121.7(10) . .
O16 C21 C25 119.0(9) . .
O15 C21 Dy3 69.2(6) . 3_445
O16 C21 Dy3 52.1(5) . 3_445
C25 C21 Dy3 161.7(7) . 3_445
O14 C22 O13 124.5(9) . .
O14 C22 C27 116.6(9) . .
O13 C22 C27 118.9(9) . .
N3 C23 C27 121.7(8) . .
N3 C23 C19 117.0(9) . .
C27 C23 C19 121.1(9) . .
N3 C24 C25 122.3(9) . .
N3 C24 C20 115.0(9) . .
C25 C24 C20 122.6(8) . .
C24 C25 C26 116.7(8) . .
C24 C25 C21 125.6(8) . .
C26 C25 C21 117.3(8) . .
C27 C26 C25 121.5(8) . .
C27 C26 H26 119.2 . .
C25 C26 H26 119.2 . .
C26 C27 C23 117.1(8) . .
C26 C27 C22 118.8(8) . .
C23 C27 C22 124.0(8) . .
C3 O1 Dy1 149.1(6) . 3_445
C3 O1 Dy1 91.8(5) . 7_545
Dy1 O1 Dy1 103.7(2) 3_445 7_545
C3 O2 Dy1 95.2(5) . 7_545
C9 O3 Dy1 135.3(6) . 5_655
C9 O4 Dy1 134.5(6) . .
Dy1 O5 H5A 137(6) . .
Dy1 O5 H5B 101(6) . .
H5A O5 H5B 106(3) . .
Dy1 O6 H6A 120(5) . .
Dy1 O6 H6B 129(5) . .
H6A O6 H6B 105(3) . .
C10 O7 Dy1 141.5(6) . .
Dy2 O9 H9A 137(6) . .
Dy2 O9 H9B 112(6) . .
H9A O9 H9B 106(3) . .
Dy2 O10 H10A 135(6) . .
Dy2 O10 H10B 117(6) . .
H10A O10 H10B 107(3) . .
C18 O11 Dy2 131.0(6) . .
C18 O12 Dy3 145.4(6) . .
C22 O13 Dy3 170.2(7) . .
C22 O14 Dy2 146.9(7) . 3_455
C21 O15 Dy3 85.9(7) . 3_445
C21 O16 Dy3 102.6(6) . 3_445
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O7 2.268(6) .
Dy1 O6 2.299(6) .
Dy1 O4 2.328(6) .
Dy1 O5 2.339(7) .
Dy1 O1 2.355(6) 3
Dy1 O3 2.371(6) 5_655
Dy1 O2 2.443(6) 7_545
Dy1 O1 2.497(6) 7_545
Dy1 C3 2.839(9) 7_545
Dy1 Dy1 3.8178(10) 5_655
Dy2 O14 2.285(7) 3_545
Dy2 O14 2.285(7) 4_545
Dy2 O11 2.303(6) .
Dy2 O11 2.303(6) 2_655
Dy2 O10 2.353(6) .
Dy2 O10 2.353(6) 2_655
Dy2 O9 2.382(6) .
Dy2 O9 2.382(6) 2_655
Dy3 O13 2.217(6) .
Dy3 O13 2.217(6) 2_655
Dy3 O12 2.276(6) .
Dy3 O12 2.276(6) 2_655
Dy3 O16 2.362(7) 3
Dy3 O16 2.362(6) 4
Dy3 O15 2.738(9) 3
Dy3 O15 2.738(9) 4
Dy3 C21 2.921(10) 3
Dy3 C21 2.921(10) 4
N1 C4 1.356(10) .
N1 C5 1.360(10) .
N2 C16 1.348(11) .
N2 C15 1.356(11) .
N3 C23 1.337(11) .
N3 C24 1.341(11) .
C1 C4 1.501(11) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C5 1.513(11) .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
C3 O2 1.241(11) .
C3 O1 1.276(10) .
C3 C6 1.496(12) .
C3 Dy1 2.839(9) 7_545
C4 C8 1.407(11) .
C5 C6 1.401(12) .
C6 C7 1.393(11) .
C7 C8 1.371(11) .
C7 H7 0.9300 .
C8 C9 1.524(11) .
C9 O4 1.258(10) .
C9 O3 1.263(10) .
C10 O8 1.244(11) .
C10 O7 1.283(10) .
C10 C14 1.508(12) .
C11 C15 1.505(12) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 C16 1.510(12) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 C14 1.383(12) .
C13 C17 1.402(12) .
C13 H13 0.9300 .
C14 C15 1.383(12) .
C16 C17 1.395(11) .
C17 C18 1.503(12) .
C18 O11 1.261(10) .
C18 O12 1.276(10) .
C19 C23 1.496(11) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 C24 1.509(12) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 O15 1.233(11) .
C21 O16 1.281(11) .
C21 C25 1.481(12) .
C21 Dy3 2.921(10) 3_445
C22 O14 1.243(10) .
C22 O13 1.246(10) .
C22 C27 1.492(12) .
C23 C27 1.393(12) .
C24 C25 1.384(12) .
C25 C26 1.401(11) .
C26 C27 1.391(11) .
C26 H26 0.9300 .
O1 Dy1 2.355(6) 3_445
O1 Dy1 2.497(6) 7_545
O2 Dy1 2.443(6) 7_545
O3 Dy1 2.371(6) 5_655
O5 H5A 0.85(2) .
O5 H5B 0.85(2) .
O6 H6A 0.85(2) .
O6 H6B 0.85(2) .
O9 H9A 0.85(2) .
O9 H9B 0.85(2) .
O10 H10A 0.84(2) .
O10 H10B 0.85(2) .
O14 Dy2 2.285(7) 3_455
O15 Dy3 2.738(9) 3_445
O16 Dy3 2.362(6) 3_445
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A N2 0.85(2) 2.04(3) 2.870(9) 167(7) 3_445
O5 H5B O8 0.85(2) 1.80(2) 2.639(9) 168(8) .
O5 H5B O7 0.85(2) 2.39(7) 2.814(9) 111(6) .
O6 H6A N1 0.85(2) 2.00(3) 2.838(9) 166(7) 1_655
O6 H6B N3 0.85(2) 1.96(4) 2.734(10) 151(8) 3_545
O9 H9A O15 0.85(2) 1.84(3) 2.664(10) 166(10) 1_655
O10 H10A O16 0.84(2) 2.01(5) 2.759(9) 148(9) .
O10 H10B O8 0.85(2) 2.49(6) 3.201(10) 142(9) .
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
C5 N1 C4 C8 4.7(13) . .
C5 N1 C4 C1 -176.9(8) . .
C4 N1 C5 C6 -6.0(14) . .
C4 N1 C5 C2 176.4(8) . .
N1 C5 C6 C7 1.1(14) . .
C2 C5 C6 C7 178.5(8) . .
N1 C5 C6 C3 -178.3(8) . .
C2 C5 C6 C3 -0.9(14) . .
O2 C3 C6 C7 -44.4(13) . .
O1 C3 C6 C7 134.0(9) . .
Dy1 C3 C6 C7 3(14) 7_545 .
O2 C3 C6 C5 135.0(10) . .
O1 C3 C6 C5 -46.6(13) . .
Dy1 C3 C6 C5 -178(100) 7_545 .
C5 C6 C7 C8 5.1(13) . .
C3 C6 C7 C8 -175.5(8) . .
C6 C7 C8 C4 -6.3(13) . .
C6 C7 C8 C9 169.8(8) . .
N1 C4 C8 C7 1.4(13) . .
C1 C4 C8 C7 -176.9(9) . .
N1 C4 C8 C9 -174.5(8) . .
C1 C4 C8 C9 7.3(14) . .
C7 C8 C9 O4 -133.1(9) . .
C4 C8 C9 O4 42.9(12) . .
C7 C8 C9 O3 41.5(12) . .
C4 C8 C9 O3 -142.6(9) . .
C17 C13 C14 C15 0.8(15) . .
C17 C13 C14 C10 174.5(8) . .
O8 C10 C14 C13 -16.0(14) . .
O7 C10 C14 C13 164.9(9) . .
O8 C10 C14 C15 157.3(10) . .
O7 C10 C14 C15 -21.9(15) . .
C16 N2 C15 C14 -0.8(15) . .
C16 N2 C15 C11 -178.6(9) . .
C13 C14 C15 N2 0.9(15) . .
C10 C14 C15 N2 -172.2(9) . .
C13 C14 C15 C11 178.4(9) . .
C10 C14 C15 C11 5.3(17) . .
C15 N2 C16 C17 -1.0(15) . .
C15 N2 C16 C12 176.7(9) . .
N2 C16 C17 C13 2.6(14) . .
C12 C16 C17 C13 -175.0(10) . .
N2 C16 C17 C18 174.6(9) . .
C12 C16 C17 C18 -3.0(16) . .
C14 C13 C17 C16 -2.4(14) . .
C14 C13 C17 C18 -175.2(8) . .
C16 C17 C18 O11 -154.6(9) . .
C13 C17 C18 O11 17.3(12) . .
C16 C17 C18 O12 25.9(14) . .
C13 C17 C18 O12 -162.1(8) . .
C24 N3 C23 C27 -6.4(14) . .
C24 N3 C23 C19 177.4(8) . .
C23 N3 C24 C25 3.1(14) . .
C23 N3 C24 C20 -180.0(8) . .
N3 C24 C25 C26 1.4(14) . .
C20 C24 C25 C26 -175.2(8) . .
N3 C24 C25 C21 -171.8(9) . .
C20 C24 C25 C21 11.6(15) . .
O15 C21 C25 C24 -133.4(11) . .
O16 C21 C25 C24 48.2(14) . .
Dy3 C21 C25 C24 104(2) 3_445 .
O15 C21 C25 C26 53.4(14) . .
O16 C21 C25 C26 -125.0(9) . .
Dy3 C21 C25 C26 -69(2) 3_445 .
C24 C25 C26 C27 -2.9(13) . .
C21 C25 C26 C27 170.9(8) . .
C25 C26 C27 C23 -0.1(13) . .
C25 C26 C27 C22 -177.1(8) . .
N3 C23 C27 C26 4.8(14) . .
C19 C23 C27 C26 -179.2(8) . .
N3 C23 C27 C22 -178.4(9) . .
C19 C23 C27 C22 -2.3(14) . .
O14 C22 C27 C26 -71.8(12) . .
O13 C22 C27 C26 109.7(10) . .
O14 C22 C27 C23 111.5(11) . .
O13 C22 C27 C23 -67.1(13) . .
O2 C3 O1 Dy1 121.8(11) . 3_445
C6 C3 O1 Dy1 -56.5(15) . 3_445
Dy1 C3 O1 Dy1 120.9(11) 7_545 3_445
O2 C3 O1 Dy1 1.0(9) . 7_545
C6 C3 O1 Dy1 -177.4(7) . 7_545
O1 C3 O2 Dy1 -1.0(9) . 7_545
C6 C3 O2 Dy1 177.4(7) . 7_545
O4 C9 O3 Dy1 2.9(15) . 5_655
C8 C9 O3 Dy1 -171.0(5) . 5_655
O3 C9 O4 Dy1 -25.8(14) . .
C8 C9 O4 Dy1 148.2(6) . .
O7 Dy1 O4 C9 143.0(8) . .
O6 Dy1 O4 C9 -106.2(9) . .
O5 Dy1 O4 C9 -146.8(8) . .
O1 Dy1 O4 C9 64.6(8) 3 .
O3 Dy1 O4 C9 37.2(9) 5_655 .
O2 Dy1 O4 C9 -68.9(8) 7_545 .
O1 Dy1 O4 C9 -14.8(8) 7_545 .
C3 Dy1 O4 C9 -42.1(8) 7_545 .
Dy1 Dy1 O4 C9 22.7(8) 5_655 .
O8 C10 O7 Dy1 -10.3(17) . .
C14 C10 O7 Dy1 168.7(6) . .
O6 Dy1 O7 C10 -83.5(10) . .
O4 Dy1 O7 C10 64.9(10) . .
O5 Dy1 O7 C10 -6.5(10) . .
O1 Dy1 O7 C10 133.5(10) 3 .
O3 Dy1 O7 C10 -154.4(10) 5_655 .
O2 Dy1 O7 C10 -22.4(12) 7_545 .
O1 Dy1 O7 C10 162.0(8) 7_545 .
C3 Dy1 O7 C10 -30(3) 7_545 .
Dy1 Dy1 O7 C10 141.5(9) 5_655 .
O12 C18 O11 Dy2 -104.1(9) . .
C17 C18 O11 Dy2 76.5(10) . .
O14 Dy2 O11 C18 -65.6(8) 3_545 .
O14 Dy2 O11 C18 -178.4(7) 4_545 .
O11 Dy2 O11 C18 74.5(7) 2_655 .
O10 Dy2 O11 C18 -125.6(8) . .
O10 Dy2 O11 C18 37.5(10) 2_655 .
O9 Dy2 O11 C18 3.4(8) . .
O9 Dy2 O11 C18 154.1(8) 2_655 .
O11 C18 O12 Dy3 -0.9(17) . .
C17 C18 O12 Dy3 178.5(7) . .
O13 Dy3 O12 C18 -61.5(11) . .
O13 Dy3 O12 C18 112.6(11) 2_655 .
O12 Dy3 O12 C18 26.2(9) 2_655 .
O16 Dy3 O12 C18 -166.8(11) 3 .
O16 Dy3 O12 C18 -16.8(15) 4 .
O15 Dy3 O12 C18 -130.7(10) 3 .
O15 Dy3 O12 C18 160.5(9) 4 .
C21 Dy3 O12 C18 -151.5(11) 3 .
C21 Dy3 O12 C18 -172.1(17) 4 .
O14 C22 O13 Dy3 -173(4) . .
C27 C22 O13 Dy3 5(5) . .
O13 Dy3 O13 C22 -38(4) 2_655 .
O12 Dy3 O13 C22 8(4) . .
O12 Dy3 O13 C22 -85(4) 2_655 .
O16 Dy3 O13 C22 81(4) 3 .
O16 Dy3 O13 C22 -159(4) 4 .
O15 Dy3 O13 C22 119(4) 3 .
O15 Dy3 O13 C22 166(4) 4 .
C21 Dy3 O13 C22 102(4) 3 .
C21 Dy3 O13 C22 -179(100) 4 .
O13 C22 O14 Dy2 -17(2) . 3_455
C27 C22 O14 Dy2 164.7(8) . 3_455
O16 C21 O15 Dy3 14.8(10) . 3_445
C25 C21 O15 Dy3 -163.6(9) . 3_445
O15 C21 O16 Dy3 -17.6(12) . 3_445
C25 C21 O16 Dy3 160.9(7) . 3_445
