#------------------------------------------------------------------------------
#$Date: 2019-11-24 06:22:33 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236938 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/99/4349912.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_4349912
loop_
_publ_author_name
'Ma, Fang'
'Xiong, Jin'
'Meng, Yin-Shan'
'Yang, Jing'
'Sun, Hao-Ling'
'Gao, Song'
_publ_section_title
;
 Rational construction of a porous lanthanide coordination polymer
 featuring reversible guest-dependent magnetic relaxation behavior
;
_journal_issue                   11
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2875
_journal_paper_doi               10.1039/C8QI00814K
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C24 H22 Dy N5 O6, 3(C H4 O), Cl O4'
_chemical_formula_sum            'C27 H34 Cl Dy N5 O13'
_chemical_formula_weight         834.54
_chemical_name_systematic        dpbo
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-06-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-06-27 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                102.794(5)
_cell_angle_beta                 98.239(4)
_cell_angle_gamma                117.449(5)
_cell_formula_units_Z            2
_cell_length_a                   11.8598(6)
_cell_length_b                   12.0997(7)
_cell_length_c                   13.4297(7)
_cell_measurement_reflns_used    3312
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      26.2650
_cell_measurement_theta_min      3.6120
_cell_volume                     1599.30(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3127
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -4.00 103.00   1.00    6.00    --   23.13  57.00 -30.00  107
  2  ω    100.00 126.00   1.00    6.00    --   23.13 178.00  90.00   26
  3  ω    -14.00 103.00   1.00    6.00    --   23.13  57.00  90.00  117
  4  ω    -20.00   6.00   1.00    6.00    --  -21.88 -99.00-150.00   26
  5  ω    -19.00 107.00   1.00    6.00    --   23.13  57.00-150.00  126
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0310165000
_diffrn_orient_matrix_UB_12      0.0106723000
_diffrn_orient_matrix_UB_13      -0.0411286000
_diffrn_orient_matrix_UB_21      -0.0069470000
_diffrn_orient_matrix_UB_22      -0.0632857000
_diffrn_orient_matrix_UB_23      -0.0111196000
_diffrn_orient_matrix_UB_31      -0.0626798000
_diffrn_orient_matrix_UB_32      -0.0277208000
_diffrn_orient_matrix_UB_33      -0.0370757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.1134
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         3.244
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.492
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       prism
_exptl_crystal_F_000             836
_exptl_crystal_preparation       'Solvent thermal method'
_exptl_crystal_recrystallization_method 'Solvent thermal method'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.598
_refine_diff_density_min         -1.066
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0543
_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)+(0.0225P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5531
_reflns_number_total             6717
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8qi00814k2.cif
_cod_data_source_block           20170503c
_cod_original_cell_volume        1599.30(17)
_cod_database_code               4349912
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C10 H10 O10 N10 Dy2 Cl2'
_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.
;
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 H7A-O7
 0.82 with sigma of 0.02
 H2-H7A
 2.5 with sigma of 0.1
 C24-H6
 1.91236 with sigma of 0.02
 Dy1-H6
 2.987004 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C27) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C18(H18), C15(H15), C13(H13), C23(H23), C7(H7), C12(H12),
 C17(H17), C22(H22), C2(H2A), C10(H10), C11(H11), C3(H3), C19(H19), C20(H20),
 C4(H4), C5(H5)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,
 H27C)
4.c Idealised tetrahedral OH refined as rotating group:
 O8(H8), O9(H9)
;
_olex2_date_sample_data_collection 2017-05-03
_olex2_exptl_crystal_mounting_method loop
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.794
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
Dy1 Dy 0.80027(3) 0.41289(3) 0.49933(2) 0.01428(10) Uani 1 1 d D .
O1 O 0.8630(4) 0.5642(4) 0.6530(4) 0.0230(10) Uani 1 1 d . .
O4 O 0.9997(4) 0.4028(4) 0.5150(3) 0.0152(9) Uani 1 1 d . .
O2 O 0.7159(4) 0.1873(4) 0.4358(3) 0.0160(9) Uani 1 1 d . .
O6 O 0.7191(4) 0.5498(4) 0.4509(3) 0.0190(10) Uani 1 1 d D .
H6 H 0.683(5) 0.535(4) 0.3855(9) 0.028 Uiso 1 1 d DR .
O5 O 0.7734(4) 0.3773(4) 0.3186(3) 0.0227(10) Uani 1 1 d . .
O3 O 0.4285(4) -0.3179(4) 0.5127(3) 0.0184(10) Uani 1 1 d . .
N4 N 1.0009(4) 0.2915(4) 0.5114(4) 0.0130(11) Uani 1 1 d . .
O7 O 0.7386(5) 0.0458(5) 0.7620(4) 0.0335(12) Uani 1 1 d D U
H7A H 0.770(7) 0.110(4) 0.814(3) 0.050 Uiso 1 1 d DR .
N3 N 0.4916(5) -0.2402(5) 0.4594(4) 0.0165(12) Uani 1 1 d . .
N5 N 0.6976(5) 0.2731(5) 0.2316(4) 0.0182(12) Uani 1 1 d . .
N1 N 0.7904(5) 0.3054(5) 0.6391(4) 0.0166(11) Uani 1 1 d . .
N2 N 0.7361(5) 0.1682(5) 0.6040(4) 0.0170(11) Uani 1 1 d . .
H2 H 0.7278 0.1216 0.6454 0.020 Uiso 1 1 calc DR .
C14 C 0.9564(5) 0.1978(5) 0.4154(5) 0.0141(13) Uani 1 1 d . .
H14 H 0.9269 0.2112 0.3537 0.017 Uiso 1 1 calc R .
O8 O 0.5445(5) 0.4727(5) 0.2665(4) 0.0449(15) Uani 1 1 d . .
H8 H 0.5799 0.5098 0.2261 0.067 Uiso 1 1 calc GR .
C18 C 1.0473(5) 0.2764(6) 0.6010(5) 0.0162(13) Uani 1 1 d . .
H18 H 1.0785 0.3434 0.6655 0.019 Uiso 1 1 calc R .
C8 C 0.6997(5) 0.1207(6) 0.4993(5) 0.0125(13) Uani 1 1 d . .
C15 C 0.9555(5) 0.0821(5) 0.4104(5) 0.0143(13) Uani 1 1 d . .
H15 H 0.9240 0.0169 0.3448 0.017 Uiso 1 1 calc R .
C1 C 0.8892(6) 0.5893(6) 0.7545(5) 0.0195(14) Uani 1 1 d . .
C13 C 0.5667(5) -0.1077(5) 0.5080(5) 0.0151(13) Uani 1 1 d . .
H13 H 0.5779 -0.0716 0.5799 0.018 Uiso 1 1 calc R .
C24 C 0.6920(6) 0.6390(6) 0.5184(5) 0.0261(16) Uani 1 1 d D .
H24A H 0.7212 0.7174 0.4990 0.039 Uiso 1 1 calc GR .
H24B H 0.7382 0.6616 0.5913 0.039 Uiso 1 1 calc GR .
H24C H 0.5984 0.5976 0.5102 0.039 Uiso 1 1 calc GR .
C23 C 0.5721(6) 0.1849(6) 0.2260(5) 0.0236(15) Uani 1 1 d . .
H23 H 0.5387 0.1968 0.2835 0.028 Uiso 1 1 calc R .
C7 C 0.8226(6) 0.3554(6) 0.7418(5) 0.0227(15) Uani 1 1 d . .
H7 H 0.8129 0.2983 0.7805 0.027 Uiso 1 1 calc R .
C12 C 0.4791(6) -0.2949(6) 0.3557(5) 0.0214(15) Uani 1 1 d . .
H12 H 0.4305 -0.3861 0.3245 0.026 Uiso 1 1 calc R .
C21 C 0.5408(6) 0.0575(6) 0.0490(5) 0.0181(14) Uani 1 1 d . .
C17 C 1.0496(5) 0.1645(5) 0.5994(5) 0.0148(13) Uani 1 1 d . .
H17 H 1.0832 0.1558 0.6623 0.018 Uiso 1 1 calc R .
C16 C 1.0007(6) 0.0617(6) 0.5017(5) 0.0180(14) Uani 1 1 d . .
C9 C 0.6266(5) -0.0263(6) 0.4505(5) 0.0138(13) Uani 1 1 d . U
C22 C 0.4938(6) 0.0777(7) 0.1357(5) 0.0253(16) Uani 1 1 d . .
H22 H 0.4077 0.0176 0.1327 0.030 Uiso 1 1 calc R .
C2 C 0.9364(6) 0.7192(6) 0.8230(5) 0.0242(16) Uani 1 1 d . .
H2A H 0.9472 0.7846 0.7932 0.029 Uiso 1 1 calc R .
C6 C 0.8727(6) 0.4927(7) 0.8025(5) 0.0248(15) Uani 1 1 d . .
C10 C 0.6100(6) -0.0826(6) 0.3428(5) 0.0207(15) Uani 1 1 d . .
H10 H 0.6478 -0.0292 0.3027 0.025 Uiso 1 1 calc R .
C11 C 0.5374(6) -0.2174(6) 0.2963(5) 0.0247(15) Uani 1 1 d . .
H11 H 0.5279 -0.2558 0.2252 0.030 Uiso 1 1 calc R .
C3 C 0.9662(7) 0.7500(7) 0.9306(6) 0.0335(18) Uani 1 1 d . U
H3 H 0.9956 0.8353 0.9732 0.040 Uiso 1 1 calc R .
C19 C 0.7472(7) 0.2571(7) 0.1497(6) 0.0350(19) Uani 1 1 d . .
H19 H 0.8341 0.3178 0.1549 0.042 Uiso 1 1 calc R .
C25 C 0.8267(7) -0.0032(8) 0.7675(6) 0.040(2) Uani 1 1 d . .
H25A H 0.8072 -0.0642 0.6992 0.059 Uiso 1 1 calc GR .
H25B H 0.8160 -0.0472 0.8198 0.059 Uiso 1 1 calc GR .
H25C H 0.9162 0.0688 0.7871 0.059 Uiso 1 1 calc GR .
C20 C 0.6709(6) 0.1520(7) 0.0584(6) 0.0347(19) Uani 1 1 d . .
H20 H 0.7061 0.1432 0.0015 0.042 Uiso 1 1 calc R .
C4 C 0.9530(8) 0.6555(8) 0.9770(6) 0.048(2) Uani 1 1 d . U
H4 H 0.9781 0.6781 1.0507 0.058 Uiso 1 1 calc R .
C5 C 0.9025(8) 0.5272(8) 0.9137(6) 0.049(2) Uani 1 1 d . .
H5 H 0.8881 0.4625 0.9453 0.059 Uiso 1 1 calc R .
C26 C 0.4156(7) 0.3661(8) 0.2090(7) 0.051(2) Uani 1 1 d . .
H26A H 0.4209 0.3058 0.1526 0.077 Uiso 1 1 calc GR .
H26B H 0.3634 0.3987 0.1794 0.077 Uiso 1 1 calc GR .
H26C H 0.3749 0.3214 0.2560 0.077 Uiso 1 1 calc GR .
Cl1 Cl 0.75707(17) 0.89467(17) 0.10349(14) 0.0291(4) Uani 1 1 d . .
O11 O 0.8195(5) 0.8356(5) 0.1550(4) 0.0441(14) Uani 1 1 d . .
O13 O 0.7912(5) 1.0186(5) 0.1790(4) 0.0450(14) Uani 1 1 d . .
O10 O 0.8012(5) 0.9158(5) 0.0129(4) 0.0478(15) Uani 1 1 d . .
O12 O 0.6163(5) 0.8079(5) 0.0717(4) 0.0464(15) Uani 1 1 d . .
O9 O 0.6899(9) 0.5722(7) 0.1402(6) 0.094(3) Uani 1 1 d . .
H9 H 0.7101 0.6442 0.1336 0.141 Uiso 1 1 calc GR .
C27 C 0.6517(14) 0.4833(12) 0.0444(12) 0.157(7) Uani 1 1 d . U
H27A H 0.5866 0.4874 -0.0035 0.235 Uiso 1 1 calc GR .
H27B H 0.6142 0.3967 0.0506 0.235 Uiso 1 1 calc GR .
H27C H 0.7270 0.5019 0.0175 0.235 Uiso 1 1 calc GR .
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'
Cl Cl 0.1484 0.1585 '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'
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 Dy1 O4 78.65(15) . 2_766
O1 Dy1 O4 98.02(15) . .
O1 Dy1 O2 137.41(16) . .
O1 Dy1 O6 78.26(15) . .
O1 Dy1 O5 143.61(15) . .
O1 Dy1 O3 94.01(15) . 2_656
O1 Dy1 N1 72.78(16) . .
O4 Dy1 O4 60.92(15) . 2_766
O4 Dy1 O6 137.90(14) . .
O4 Dy1 N1 78.80(14) . .
O4 Dy1 N1 126.02(14) 2_766 .
O2 Dy1 O4 130.48(13) . 2_766
O2 Dy1 O4 78.30(13) . .
O2 Dy1 O6 131.77(14) . .
O2 Dy1 O3 75.53(13) . 2_656
O2 Dy1 N1 64.84(15) . .
O6 Dy1 O4 77.42(13) . 2_766
O6 Dy1 N1 136.41(15) . .
O5 Dy1 O4 89.74(14) . .
O5 Dy1 O4 74.31(14) . 2_766
O5 Dy1 O2 78.96(14) . .
O5 Dy1 O6 72.47(15) . .
O5 Dy1 O3 95.62(15) . 2_656
O5 Dy1 N1 143.48(15) . .
O3 Dy1 O4 151.70(13) 2_656 .
O3 Dy1 O4 147.10(13) 2_656 2_766
O3 Dy1 O6 69.68(14) 2_656 .
O3 Dy1 N1 80.48(15) 2_656 .
C1 O1 Dy1 144.9(4) . .
Dy1 O4 Dy1 119.08(15) . 2_766
N4 O4 Dy1 117.3(3) . 2_766
N4 O4 Dy1 122.5(3) . .
C8 O2 Dy1 120.8(4) . .
Dy1 O6 H6 120.9(15) . .
C24 O6 Dy1 128.2(4) . .
C24 O6 H6 109.1(15) . .
N5 O5 Dy1 134.3(4) . .
N3 O3 Dy1 125.6(3) . 2_656
O4 N4 C14 118.3(5) . .
C18 N4 O4 120.0(5) . .
C18 N4 C14 121.7(5) . .
C25 O7 H7A 106(5) . .
O3 N3 C13 120.3(5) . .
O3 N3 C12 119.1(5) . .
C13 N3 C12 120.7(6) . .
O5 N5 C23 120.3(5) . .
O5 N5 C19 119.0(5) . .
C19 N5 C23 120.6(6) . .
N2 N1 Dy1 117.1(4) . .
C7 N1 Dy1 130.1(4) . .
C7 N1 N2 112.8(5) . .
N1 N2 H2 124.6 . .
C8 N2 N1 110.8(5) . .
C8 N2 H2 124.6 . .
N4 C14 H14 120.5 . .
N4 C14 C15 119.1(6) . .
C15 C14 H14 120.5 . .
C26 O8 H8 109.5 . .
N4 C18 H18 119.5 . .
N4 C18 C17 121.1(6) . .
C17 C18 H18 119.5 . .
O2 C8 N2 126.3(5) . .
O2 C8 C9 117.0(5) . .
N2 C8 C9 116.6(5) . .
C14 C15 H15 119.5 . .
C14 C15 C16 121.0(6) . .
C16 C15 H15 119.5 . .
O1 C1 C2 120.0(6) . .
O1 C1 C6 122.7(6) . .
C6 C1 C2 117.4(6) . .
N3 C13 H13 120.0 . .
N3 C13 C9 120.1(6) . .
C9 C13 H13 120.0 . .
O6 C24 H24A 109.5 . .
O6 C24 H24B 109.5 . .
O6 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N5 C23 H23 119.9 . .
N5 C23 C22 120.2(6) . .
C22 C23 H23 119.9 . .
N1 C7 H7 116.8 . .
N1 C7 C6 126.3(6) . .
C6 C7 H7 116.8 . .
N3 C12 H12 119.6 . .
N3 C12 C11 120.8(6) . .
C11 C12 H12 119.6 . .
C22 C21 C21 122.4(7) . 2_655
C22 C21 C20 116.5(6) . .
C20 C21 C21 121.1(7) . 2_655
C18 C17 H17 120.2 . .
C18 C17 C16 119.7(6) . .
C16 C17 H17 120.2 . .
C15 C16 C17 117.4(5) . .
C15 C16 C16 121.9(7) . 2_756
C17 C16 C16 120.6(7) . 2_756
C13 C9 C8 121.2(5) . .
C13 C9 C10 119.1(5) . .
C10 C9 C8 119.5(6) . .
C23 C22 C21 121.2(6) . .
C23 C22 H22 119.4 . .
C21 C22 H22 119.4 . .
C1 C2 H2A 119.1 . .
C3 C2 C1 121.8(7) . .
C3 C2 H2A 119.1 . .
C1 C6 C7 123.1(6) . .
C5 C6 C1 119.5(6) . .
C5 C6 C7 117.4(6) . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.7(6) . .
C11 C10 H10 120.1 . .
C12 C11 C10 119.5(6) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C2 C3 H3 119.8 . .
C2 C3 C4 120.4(7) . .
C4 C3 H3 119.8 . .
N5 C19 H19 119.8 . .
N5 C19 C20 120.4(6) . .
C20 C19 H19 119.8 . .
O7 C25 H25A 109.5 . .
O7 C25 H25B 109.5 . .
O7 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C21 C20 H20 119.4 . .
C19 C20 C21 121.1(6) . .
C19 C20 H20 119.4 . .
C3 C4 H4 120.1 . .
C3 C4 C5 119.8(7) . .
C5 C4 H4 120.1 . .
C6 C5 H5 119.5 . .
C4 C5 C6 121.0(7) . .
C4 C5 H5 119.5 . .
O8 C26 H26A 109.5 . .
O8 C26 H26B 109.5 . .
O8 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O13 Cl1 O11 108.5(3) . .
O10 Cl1 O11 110.1(3) . .
O10 Cl1 O13 110.2(3) . .
O10 Cl1 O12 109.8(3) . .
O12 Cl1 O11 108.8(3) . .
O12 Cl1 O13 109.4(3) . .
C27 O9 H9 109.5 . .
O9 C27 H27A 109.5 . .
O9 C27 H27B 109.5 . .
O9 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O1 2.189(4) .
Dy1 O4 2.406(4) .
Dy1 O4 2.466(4) 2_766
Dy1 O2 2.321(4) .
Dy1 O6 2.421(4) .
Dy1 O5 2.316(4) .
Dy1 O3 2.372(4) 2_656
Dy1 N1 2.496(5) .
O1 C1 1.286(7) .
O4 Dy1 2.466(4) 2_766
O4 N4 1.343(5) .
O2 C8 1.273(7) .
O6 H6 0.859(9) .
O6 C24 1.436(7) .
O5 N5 1.328(6) .
O3 Dy1 2.372(4) 2_656
O3 N3 1.327(6) .
N4 C14 1.353(7) .
N4 C18 1.335(7) .
O7 H7A 0.80(2) .
O7 C25 1.420(8) .
N3 C13 1.357(7) .
N3 C12 1.358(8) .
N5 C23 1.352(7) .
N5 C19 1.337(8) .
N1 N2 1.405(6) .
N1 C7 1.296(8) .
N2 H2 0.8600 .
N2 C8 1.317(7) .
C14 H14 0.9300 .
C14 C15 1.382(8) .
O8 H8 0.8200 .
O8 C26 1.414(8) .
C18 H18 0.9300 .
C18 C17 1.363(8) .
C8 C9 1.498(8) .
C15 H15 0.9300 .
C15 C16 1.384(8) .
C1 C2 1.425(8) .
C1 C6 1.407(9) .
C13 H13 0.9300 .
C13 C9 1.387(8) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C23 H23 0.9300 .
C23 C22 1.373(8) .
C7 H7 0.9300 .
C7 C6 1.458(9) .
C12 H12 0.9300 .
C12 C11 1.373(9) .
C21 C21 1.479(12) 2_655
C21 C22 1.382(9) .
C21 C20 1.400(8) .
C17 H17 0.9300 .
C17 C16 1.414(8) .
C16 C16 1.476(11) 2_756
C9 C10 1.397(8) .
C22 H22 0.9300 .
C2 H2A 0.9300 .
C2 C3 1.359(9) .
C6 C5 1.402(10) .
C10 H10 0.9300 .
C10 C11 1.376(8) .
C11 H11 0.9300 .
C3 H3 0.9300 .
C3 C4 1.378(10) .
C19 H19 0.9300 .
C19 C20 1.368(9) .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C20 H20 0.9300 .
C4 H4 0.9300 .
C4 C5 1.380(10) .
C5 H5 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
Cl1 O11 1.449(5) .
Cl1 O13 1.445(5) .
Cl1 O10 1.420(5) .
Cl1 O12 1.433(5) .
O9 H9 0.8200 .
O9 C27 1.338(13) .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Dy1 O1 C1 C2 176.6(4) . .
Dy1 O1 C1 C6 -3.7(11) . .
Dy1 O4 N4 C14 77.3(5) . .
Dy1 O4 N4 C14 -90.2(5) 2_766 .
Dy1 O4 N4 C18 88.6(5) 2_766 .
Dy1 O4 N4 C18 -103.9(5) . .
Dy1 O2 C8 N2 -5.7(7) . .
Dy1 O2 C8 C9 171.2(3) . .
Dy1 O5 N5 C23 37.2(8) . .
Dy1 O5 N5 C19 -143.0(5) . .
Dy1 O3 N3 C13 101.3(5) 2_656 .
Dy1 O3 N3 C12 -78.2(6) 2_656 .
Dy1 N1 N2 C8 0.2(5) . .
Dy1 N1 C7 C6 1.1(9) . .
O1 C1 C2 C3 -179.5(6) . .
O1 C1 C6 C7 -1.0(10) . .
O1 C1 C6 C5 -179.6(7) . .
O4 N4 C14 C15 -179.2(5) . .
O4 N4 C18 C17 -180.0(5) . .
O2 C8 C9 C13 -158.9(5) . .
O2 C8 C9 C10 16.4(7) . .
O5 N5 C23 C22 179.6(6) . .
O5 N5 C19 C20 -178.9(6) . .
O3 N3 C13 C9 -176.5(5) . .
O3 N3 C12 C11 176.7(5) . .
N4 C14 C15 C16 -0.8(8) . .
N4 C18 C17 C16 -0.8(9) . .
N3 C13 C9 C8 174.4(5) . .
N3 C13 C9 C10 -0.9(8) . .
N3 C12 C11 C10 0.4(9) . .
N5 C23 C22 C21 0.0(10) . .
N5 C19 C20 C21 -1.4(12) . .
N1 N2 C8 O2 3.4(8) . .
N1 N2 C8 C9 -173.5(4) . .
N1 C7 C6 C1 1.7(10) . .
N1 C7 C6 C5 -179.7(7) . .
N2 N1 C7 C6 -175.5(6) . .
N2 C8 C9 C13 18.4(8) . .
N2 C8 C9 C10 -166.4(5) . .
C14 N4 C18 C17 -1.1(8) . .
C14 C15 C16 C17 -1.0(8) . .
C14 C15 C16 C16 179.4(7) . 2_756
C18 N4 C14 C15 1.9(8) . .
C18 C17 C16 C15 1.8(8) . .
C18 C17 C16 C16 -178.6(7) . 2_756
C8 C9 C10 C11 -176.9(5) . .
C1 C2 C3 C4 0.9(11) . .
C1 C6 C5 C4 -2.7(12) . .
C13 N3 C12 C11 -2.8(9) . .
C13 C9 C10 C11 -1.5(9) . .
C23 N5 C19 C20 0.9(11) . .
C7 N1 N2 C8 177.4(5) . .
C7 C6 C5 C4 178.6(7) . .
C12 N3 C13 C9 3.0(8) . .
C21 C21 C22 C23 179.6(7) 2_655 .
C21 C21 C20 C19 -178.9(8) 2_655 .
C9 C10 C11 C12 1.7(9) . .
C22 C21 C20 C19 1.1(11) . .
C2 C1 C6 C7 178.7(6) . .
C2 C1 C6 C5 0.1(10) . .
C2 C3 C4 C5 -3.5(13) . .
C6 C1 C2 C3 0.8(9) . .
C3 C4 C5 C6 4.5(13) . .
C19 N5 C23 C22 -0.2(10) . .
C20 C21 C22 C23 -0.5(10) . .
