#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:32:52 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185261 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/54/7225458.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_7225458
loop_
_publ_author_name
'Dong, Ruo-Ting'
'Chen, Xin-Li'
'Cui, Xiao'
'Chen, Su-Su'
'Shen, Mo-Yuan'
'Li, Chu-Wen'
'Li, Qian-Hong'
'Hu, Ming-Yuan'
'Huang, Lan-Fen'
'Deng, Hong'
_publ_section_title
;
 Copper(i)--lanthanide(iii) heterometallic metal--organic frameworks
 constructed from 3-(3-pyridyl)acrylic acid: syntheses, structures, and
 properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5547
_journal_paper_doi               10.1039/C6CE00637J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C24 H22 Cu Dy I N3 O8), H2 O'
_chemical_formula_sum            'C48 H46 Cu2 Dy2 I2 N6 O17'
_chemical_formula_weight         1684.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-05-06
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.4860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.007(3)
_cell_length_b                   9.3047(12)
_cell_length_c                   29.380(5)
_cell_measurement_reflns_used    6736
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.880
_cell_measurement_theta_min      1.480
_cell_volume                     5635.6(14)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_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    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16519
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.880
_diffrn_reflns_theta_min         1.480
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.533
_exptl_absorpt_correction_T_max  0.404
_exptl_absorpt_correction_T_min  0.350
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.207
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6418
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0321
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0375P)²+5.7283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0836
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5358
_reflns_number_total             6736
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00637j2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7225454--7225470.cif.'
_cod_database_code               7225458
_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.
;
_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. Restrained distances
 O3W-H3WA = O3W-H3WB = O3B-H3BA = O3B-H3BB = O1W-H1WA = O1W-H1WB = O2W-H2WA =
 O2W-H2WB
 0.82 with sigma of 0.01
 H3WA-H3WB = H3BA-H3BB = H1WA-H1WB = H2WA-H2WB
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3W \\sim O3B: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Sof(O3B)=Sof(H3BA)=Sof(H3BB)=0.5*(1-FVAR(2))
 Sof(O3W)=Sof(H3WA)=Sof(H3WB)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_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, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.22972(2) 0.01597(2) 0.48763(2) 0.02791(7) Uani 1 1 d . . . . .
Cu1 Cu 0.06145(3) 0.81872(7) 0.25189(2) 0.04412(15) Uani 1 1 d . . . . .
I1 I -0.03420(2) 0.88217(4) 0.16951(2) 0.04581(10) Uani 1 1 d . . . . .
O1W O 0.21156(15) -0.1420(3) 0.41324(11) 0.0358(7) Uani 1 1 d D . . . .
H1WA H 0.1733(8) -0.137(4) 0.3959(16) 0.054 Uiso 1 1 d DR . . . .
H1WB H 0.2254(18) -0.225(2) 0.4199(17) 0.054 Uiso 1 1 d DR . . . .
O1 O 0.31402(14) -0.1430(3) 0.50881(11) 0.0394(7) Uani 1 1 d . . . . .
O2 O 0.35876(14) -0.3589(3) 0.52143(11) 0.0367(7) Uani 1 1 d . . . . .
O2W O 0.28914(16) 0.1109(3) 0.43894(12) 0.0395(7) Uani 1 1 d D . . . .
H2WA H 0.296(2) 0.1977(13) 0.4395(19) 0.059 Uiso 1 1 d DR . . . .
H2WB H 0.313(2) 0.062(4) 0.429(2) 0.059 Uiso 1 1 d DR . . . .
O3 O 0.19685(14) 0.3063(3) 0.46304(10) 0.0350(7) Uani 1 1 d . . . . .
O4 O 0.14546(15) 0.1223(3) 0.42064(11) 0.0387(7) Uani 1 1 d . . . A 1
O5 O 0.17439(15) 0.8907(3) 0.04122(11) 0.0367(7) Uani 1 1 d . . . B 1
O6 O 0.24220(15) 1.0688(3) 0.07260(10) 0.0362(7) Uani 1 1 d . . . B 1
N1 N 0.6190(2) 0.0374(5) 0.58798(16) 0.0501(11) Uani 1 1 d . . . C 1
N2 N 0.07582(19) 0.5989(4) 0.24837(13) 0.0381(9) Uani 1 1 d . . . A 1
N3 N 0.14407(19) 0.9262(5) 0.25338(13) 0.0408(9) Uani 1 1 d . . . B 1
C1 C 0.36179(19) -0.2250(4) 0.52197(13) 0.0279(8) Uani 1 1 d . . . C 1
C2 C 0.4282(2) -0.1605(5) 0.54069(16) 0.0373(10) Uani 1 1 d . . . C 1
H2 H 0.4637 -0.2221 0.5512 0.045 Uiso 1 1 calc R . . C 1
C3 C 0.4390(2) -0.0208(5) 0.54310(17) 0.0364(10) Uani 1 1 d . . . C 1
H3 H 0.4027 0.0388 0.5329 0.044 Uiso 1 1 calc R . . C 1
C4 C 0.5026(2) 0.0499(5) 0.56037(16) 0.0377(10) Uani 1 1 d . . . C 1
C5 C 0.5063(3) 0.1985(6) 0.5642(2) 0.0519(13) Uani 1 1 d . . . C 1
H5 H 0.4688 0.2538 0.5562 0.062 Uiso 1 1 calc R . . C 1
C6 C 0.5673(3) 0.2634(6) 0.5801(2) 0.0619(16) Uani 1 1 d . . . C 1
H6 H 0.5710 0.3627 0.5832 0.074 Uiso 1 1 calc R . . C 1
C7 C 0.6211(3) 0.1803(6) 0.5911(2) 0.0568(15) Uani 1 1 d . . . C 1
H7 H 0.6614 0.2252 0.6012 0.068 Uiso 1 1 calc R . . C 1
C8 C 0.5602(2) -0.0232(6) 0.57322(18) 0.0436(12) Uani 1 1 d . . . C 1
H8 H 0.5582 -0.1230 0.5716 0.052 Uiso 1 1 calc R . . C 1
C9 C 0.16018(18) 0.2522(4) 0.42356(13) 0.0284(8) Uani 1 1 d . . . A 1
C10 C 0.1382(2) 0.3442(5) 0.37967(15) 0.0352(10) Uani 1 1 d . . . A 1
H10 H 0.1426 0.4433 0.3833 0.042 Uiso 1 1 calc R . . A 1
C11 C 0.1129(2) 0.2908(5) 0.33606(15) 0.0384(10) Uani 1 1 d . . . A 1
H11 H 0.1052 0.1923 0.3337 0.046 Uiso 1 1 calc R . . A 1
C12 C 0.0953(2) 0.3716(5) 0.29006(15) 0.0375(10) Uani 1 1 d . . . A 1
C13 C 0.0808(3) 0.3000(6) 0.24609(18) 0.0582(15) Uani 1 1 d . . . A 1
H13 H 0.0815 0.2002 0.2449 0.070 Uiso 1 1 calc R . . A 1
C14 C 0.0650(3) 0.3819(7) 0.20364(18) 0.0636(17) Uani 1 1 d . . . A 1
H14 H 0.0557 0.3369 0.1737 0.076 Uiso 1 1 calc R . . A 1
C15 C 0.0632(3) 0.5272(6) 0.20629(17) 0.0506(13) Uani 1 1 d . . . A 1
H15 H 0.0528 0.5798 0.1777 0.061 Uiso 1 1 calc R . . A 1
C16 C 0.0914(2) 0.5197(5) 0.28869(16) 0.0364(10) Uani 1 1 d . . . A 1
H16 H 0.1002 0.5679 0.3180 0.044 Uiso 1 1 calc R . . A 1
C17 C 0.2027(2) 0.9738(5) 0.07632(16) 0.0346(10) Uani 1 1 d . . . B 1
C18 C 0.1902(2) 0.9543(5) 0.12207(17) 0.0399(11) Uani 1 1 d . . . B 1
H18 H 0.1586 0.8884 0.1224 0.048 Uiso 1 1 calc R . . B 1
C19 C 0.2209(2) 1.0239(5) 0.16228(17) 0.0411(11) Uani 1 1 d . . . B 1
H19 H 0.2525 1.0887 0.1613 0.049 Uiso 1 1 calc R . . B 1
C20 C 0.2106(2) 1.0105(5) 0.20866(17) 0.0396(11) Uani 1 1 d . . . B 1
C21 C 0.2550(3) 1.0618(8) 0.2509(2) 0.0662(17) Uani 1 1 d . . . B 1
H21 H 0.2919 1.1095 0.2505 0.079 Uiso 1 1 calc R . . B 1
C22 C 0.2444(3) 1.0417(9) 0.2947(2) 0.077(2) Uani 1 1 d . . . B 1
H22 H 0.2745 1.0741 0.3238 0.092 Uiso 1 1 calc R . . B 1
C23 C 0.1895(3) 0.9745(7) 0.29398(18) 0.0547(14) Uani 1 1 d . . . B 1
H23 H 0.1830 0.9611 0.3233 0.066 Uiso 1 1 calc R . . B 1
C24 C 0.1553(2) 0.9456(5) 0.21167(16) 0.0399(11) Uani 1 1 d . . . B 1
H24 H 0.1240 0.9136 0.1830 0.048 Uiso 1 1 calc R . . B 1
O3W O 0.049(2) 0.900(5) 0.032(3) 0.187(14) Uani 0.157(10) 1 d D U P D 1
H3WA H 0.022(13) 0.94(5) 0.041(10) 0.281 Uiso 0.157(10) 1 d DR . P D 1
H3WB H 0.053(15) 0.93(5) 0.007(7) 0.281 Uiso 0.157(10) 1 d DR . P D 1
O3B O -0.0187(12) 0.982(2) 0.0467(11) 0.175(11) Uani 0.343(10) 1 d D U P D 2
H3BA H -0.040(14) 1.03(3) 0.024(8) 0.263 Uiso 0.343(10) 1 d DR . P D 2
H3BB H 0.013(10) 0.94(3) 0.044(12) 0.263 Uiso 0.343(10) 1 d DR . P D 2
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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
O1W Dy1 O3 112.54(9) . .
O1W Dy1 C9 89.53(11) . .
O1W Dy1 C17 141.11(11) . 6_566
O1 Dy1 O1W 74.24(11) . .
O1 Dy1 O2 100.84(11) . 7_546
O1 Dy1 O2W 80.90(11) . .
O1 Dy1 O3 143.19(10) . .
O1 Dy1 O3 88.33(11) . 7_556
O1 Dy1 O4 144.43(11) . .
O1 Dy1 O5 126.24(11) . 6_566
O1 Dy1 O6 74.49(11) . 6_566
O1 Dy1 C9 147.95(11) . .
O1 Dy1 C17 100.42(13) . 6_566
O2 Dy1 O1W 70.86(10) 7_546 .
O2 Dy1 O2W 138.66(11) 7_546 .
O2 Dy1 O3 115.70(9) 7_546 .
O2 Dy1 O3 147.26(10) 7_546 7_556
O2 Dy1 O4 78.08(10) 7_546 .
O2 Dy1 O5 73.68(10) 7_546 6_566
O2 Dy1 O6 73.82(10) 7_546 6_566
O2 Dy1 C9 99.51(11) 7_546 .
O2 Dy1 C17 72.55(11) 7_546 6_566
O2W Dy1 O1W 70.01(10) . .
O2W Dy1 O3 69.03(10) . .
O2W Dy1 O5 137.79(10) . 6_566
O2W Dy1 O6 143.15(11) . 6_566
O2W Dy1 C9 67.50(11) . .
O2W Dy1 C17 148.39(11) . 6_566
O3 Dy1 O1W 141.53(10) 7_556 .
O3 Dy1 O2W 73.57(10) 7_556 .
O3 Dy1 O3 63.59(10) 7_556 .
O3 Dy1 O5 75.58(10) 7_556 6_566
O3 Dy1 O6 78.64(9) 7_556 6_566
O3 Dy1 C9 87.79(11) 7_556 .
O3 Dy1 C9 25.15(9) . .
O3 Dy1 C17 94.85(11) . 6_566
O3 Dy1 C17 74.90(11) 7_556 6_566
O4 Dy1 O1W 71.90(10) . .
O4 Dy1 O2W 77.66(11) . .
O4 Dy1 O3 111.96(10) . 7_556
O4 Dy1 O3 48.65(9) . .
O4 Dy1 O5 88.05(11) . 6_566
O4 Dy1 O6 136.26(11) . 6_566
O4 Dy1 C9 24.24(10) . .
O4 Dy1 C17 112.69(13) . 6_566
O5 Dy1 O1W 142.04(10) 6_566 .
O5 Dy1 O3 71.73(9) 6_566 .
O5 Dy1 O6 52.29(10) 6_566 6_566
O5 Dy1 C9 83.29(10) 6_566 .
O5 Dy1 C17 26.03(12) 6_566 6_566
O6 Dy1 O1W 126.49(9) 6_566 .
O6 Dy1 O3 118.59(9) 6_566 .
O6 Dy1 C9 135.43(11) 6_566 .
O6 Dy1 C17 26.28(11) 6_566 6_566
C17 Dy1 C9 109.20(12) 6_566 .
I1 Cu1 Cu1 60.04(2) 2 2
I1 Cu1 Cu1 59.60(2) . 2
I1 Cu1 I1 113.30(3) 2 .
N2 Cu1 Cu1 99.65(11) . 2
N2 Cu1 I1 105.01(11) . .
N2 Cu1 I1 110.36(10) . 2
N3 Cu1 Cu1 150.98(12) . 2
N3 Cu1 I1 109.91(11) . 2
N3 Cu1 I1 108.84(10) . .
N3 Cu1 N2 109.27(16) . .
Cu1 I1 Cu1 60.36(3) 2 .
Dy1 O1W H1WA 109(3) . .
Dy1 O1W H1WB 114(3) . .
H1WA O1W H1WB 114.2(19) . .
C1 O1 Dy1 176.9(3) . .
C1 O2 Dy1 130.9(3) . 7_546
Dy1 O2W H2WA 119(3) . .
Dy1 O2W H2WB 124(3) . .
H2WA O2W H2WB 114.6(19) . .
Dy1 O3 Dy1 116.41(10) 7_556 .
C9 O3 Dy1 83.0(2) . .
C9 O3 Dy1 154.7(3) . 7_556
C9 O4 Dy1 103.7(2) . .
C17 O5 Dy1 95.3(3) . 6_565
C17 O6 Dy1 91.5(3) . 6_565
C7 N1 C8 116.7(5) . .
C15 N2 Cu1 123.2(3) . .
C16 N2 Cu1 119.7(3) . .
C16 N2 C15 116.6(4) . .
C23 N3 Cu1 124.0(3) . .
C23 N3 C24 116.7(4) . .
C24 N3 Cu1 119.2(3) . .
O1 C1 O2 124.9(4) . .
O1 C1 C2 118.6(4) . .
O2 C1 C2 116.5(4) . .
C1 C2 H2 118.3 . .
C3 C2 C1 123.4(4) . .
C3 C2 H2 118.3 . .
C2 C3 H3 116.8 . .
C2 C3 C4 126.3(5) . .
C4 C3 H3 116.8 . .
C5 C4 C3 119.8(5) . .
C8 C4 C3 123.5(4) . .
C8 C4 C5 116.8(4) . .
C4 C5 H5 120.6 . .
C4 C5 C6 118.7(5) . .
C6 C5 H5 120.6 . .
C5 C6 H6 120.3 . .
C7 C6 C5 119.4(5) . .
C7 C6 H6 120.3 . .
N1 C7 C6 123.1(5) . .
N1 C7 H7 118.5 . .
C6 C7 H7 118.5 . .
N1 C8 C4 125.2(5) . .
N1 C8 H8 117.4 . .
C4 C8 H8 117.4 . .
O3 C9 Dy1 71.9(2) . .
O3 C9 C10 118.6(4) . .
O4 C9 Dy1 52.1(2) . .
O4 C9 O3 121.1(4) . .
O4 C9 C10 120.2(4) . .
C10 C9 Dy1 157.7(3) . .
C9 C10 H10 118.9 . .
C11 C10 C9 122.2(4) . .
C11 C10 H10 118.9 . .
C10 C11 H11 116.9 . .
C10 C11 C12 126.2(4) . .
C12 C11 H11 116.9 . .
C13 C12 C11 120.6(4) . .
C16 C12 C11 122.0(4) . .
C16 C12 C13 117.4(4) . .
C12 C13 H13 120.9 . .
C12 C13 C14 118.2(5) . .
C14 C13 H13 120.9 . .
C13 C14 H14 120.1 . .
C15 C14 C13 119.7(5) . .
C15 C14 H14 120.1 . .
N2 C15 C14 123.1(4) . .
N2 C15 H15 118.4 . .
C14 C15 H15 118.4 . .
N2 C16 C12 124.8(4) . .
N2 C16 H16 117.6 . .
C12 C16 H16 117.6 . .
O5 C17 Dy1 58.6(2) . 6_565
O5 C17 O6 120.8(4) . .
O5 C17 C18 118.2(4) . .
O6 C17 Dy1 62.2(2) . 6_565
O6 C17 C18 121.0(4) . .
C18 C17 Dy1 174.7(3) . 6_565
C17 C18 H18 117.9 . .
C19 C18 C17 124.1(5) . .
C19 C18 H18 117.9 . .
C18 C19 H19 116.5 . .
C18 C19 C20 126.9(5) . .
C20 C19 H19 116.5 . .
C21 C20 C19 121.5(5) . .
C21 C20 C24 117.2(4) . .
C24 C20 C19 121.4(4) . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.5(5) . .
C22 C21 H21 120.2 . .
C21 C22 H22 120.6 . .
C23 C22 C21 118.9(5) . .
C23 C22 H22 120.6 . .
N3 C23 C22 123.6(5) . .
N3 C23 H23 118.2 . .
C22 C23 H23 118.2 . .
N3 C24 C20 124.1(4) . .
N3 C24 H24 117.9 . .
C20 C24 H24 117.9 . .
H3WA O3W H3WB 116(2) . .
H3BA O3B H3BB 116(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1W 2.547(3) .
Dy1 O1 2.282(3) .
Dy1 O2 2.374(3) 7_546
Dy1 O2W 2.418(3) .
Dy1 O3 2.824(3) .
Dy1 O3 2.410(3) 7_556
Dy1 O4 2.395(3) .
Dy1 O5 2.461(3) 6_566
Dy1 O6 2.540(3) 6_566
Dy1 C9 2.949(4) .
Dy1 C17 2.869(4) 6_566
Cu1 Cu1 2.6677(12) 2
Cu1 I1 2.6592(7) .
Cu1 I1 2.6475(8) 2
Cu1 N2 2.078(4) .
Cu1 N3 2.062(4) .
I1 Cu1 2.6475(7) 2
O1W H1WA 0.818(10) .
O1W H1WB 0.829(10) .
O1 C1 1.246(5) .
O2 Dy1 2.374(3) 7_546
O2 C1 1.247(5) .
O2W H2WA 0.820(10) .
O2W H2WB 0.825(10) .
O3 Dy1 2.410(3) 7_556
O3 C9 1.263(4) .
O4 C9 1.246(5) .
O5 Dy1 2.461(3) 6_565
O5 C17 1.264(5) .
O6 Dy1 2.540(3) 6_565
O6 C17 1.271(5) .
N1 C7 1.333(7) .
N1 C8 1.337(6) .
N2 C15 1.346(6) .
N2 C16 1.334(5) .
N3 C23 1.337(6) .
N3 C24 1.344(5) .
C1 C2 1.495(6) .
C2 H2 0.9300 .
C2 C3 1.319(6) .
C3 H3 0.9300 .
C3 C4 1.468(6) .
C4 C5 1.388(7) .
C4 C8 1.369(7) .
C5 H5 0.9300 .
C5 C6 1.395(7) .
C6 H6 0.9300 .
C6 C7 1.355(8) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.481(5) .
C10 H10 0.9300 .
C10 C11 1.304(6) .
C11 H11 0.9300 .
C11 C12 1.475(6) .
C12 C13 1.388(6) .
C12 C16 1.381(6) .
C13 H13 0.9300 .
C13 C14 1.398(7) .
C14 H14 0.9300 .
C14 C15 1.355(8) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 Dy1 2.869(4) 6_565
C17 C18 1.474(6) .
C18 H18 0.9300 .
C18 C19 1.309(7) .
C19 H19 0.9300 .
C19 C20 1.462(6) .
C20 C21 1.369(7) .
C20 C24 1.390(7) .
C21 H21 0.9300 .
C21 C22 1.398(8) .
C22 H22 0.9300 .
C22 C23 1.355(8) .
C23 H23 0.9300 .
C24 H24 0.9300 .
O3W H3WA 0.820(10) .
O3W H3WB 0.820(11) .
O3B H3BA 0.820(10) .
O3B H3BB 0.820(11) .
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
O1W H1WA I1 0.818(10) 2.997(11) 3.815(3) 179(5) 2_545
O1W H1WB O6 0.829(10) 2.030(13) 2.855(4) 173(5) 4_535
O2W H2WA O5 0.820(10) 1.927(18) 2.727(4) 165(5) 4_545
O2W H2WB N1 0.825(10) 1.963(14) 2.782(5) 171(5) 5_656
C6 H6 O3W 0.93 2.61 3.40(5) 142.3 8_566
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
Dy1 O2 C1 O1 -13.9(6) 7_546
Dy1 O2 C1 C2 165.1(3) 7_546
Dy1 O3 C9 Dy1 142.1(6) 7_556
Dy1 O3 C9 O4 159.8(4) 7_556
Dy1 O3 C9 O4 17.7(4) .
Dy1 O3 C9 C10 -158.4(4) .
Dy1 O3 C9 C10 -16.3(9) 7_556
Dy1 O4 C9 O3 -21.5(5) .
Dy1 O4 C9 C10 154.6(3) .
Dy1 O5 C17 O6 3.0(4) 6_565
Dy1 O5 C17 C18 -175.2(3) 6_565
Dy1 O6 C17 O5 -2.9(4) 6_565
Dy1 O6 C17 C18 175.2(4) 6_565
Dy1 C9 C10 C11 51.3(10) .
Cu1 N2 C15 C14 -171.6(5) .
Cu1 N2 C16 C12 172.7(4) .
Cu1 N3 C23 C22 178.3(5) .
Cu1 N3 C24 C20 -177.0(4) .
O1 C1 C2 C3 -1.4(7) .
O2 C1 C2 C3 179.5(4) .
O3 C9 C10 C11 164.4(4) .
O4 C9 C10 C11 -11.7(7) .
O5 C17 C18 C19 173.4(5) .
O6 C17 C18 C19 -4.7(7) .
C1 C2 C3 C4 -179.1(4) .
C2 C3 C4 C5 -175.3(5) .
C2 C3 C4 C8 4.9(8) .
C3 C4 C5 C6 -179.3(5) .
C3 C4 C8 N1 178.3(5) .
C4 C5 C6 C7 0.6(8) .
C5 C4 C8 N1 -1.5(8) .
C5 C6 C7 N1 -0.9(9) .
C7 N1 C8 C4 1.2(8) .
C8 N1 C7 C6 0.1(8) .
C8 C4 C5 C6 0.6(7) .
C9 C10 C11 C12 -173.9(4) .
C10 C11 C12 C13 167.2(5) .
C10 C11 C12 C16 -14.0(8) .
C11 C12 C13 C14 -179.4(5) .
C11 C12 C16 N2 179.9(4) .
C12 C13 C14 C15 -1.0(9) .
C13 C12 C16 N2 -1.2(8) .
C13 C14 C15 N2 -0.3(9) .
C15 N2 C16 C12 0.0(7) .
C16 N2 C15 C14 0.9(8) .
C16 C12 C13 C14 1.7(8) .
C17 C18 C19 C20 179.5(4) .
C18 C19 C20 C21 164.3(6) .
C18 C19 C20 C24 -15.9(8) .
C19 C20 C21 C22 -177.6(6) .
C19 C20 C24 N3 177.8(5) .
C20 C21 C22 C23 -1.4(11) .
C21 C20 C24 N3 -2.4(8) .
C21 C22 C23 N3 -0.4(11) .
C23 N3 C24 C20 0.6(8) .
C24 N3 C23 C22 0.8(9) .
C24 C20 C21 C22 2.7(10) .
