#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:42:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179420 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/17/4331715.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_4331715
loop_
_publ_author_name
'Wei-Hui Fang'
'Lin Cheng'
'Ling Huang'
'Guo-Yu Yang'
_publ_contact_author_address
; State Key Laboratory of Structural Chemistry
Fujian Institute of Research on the structure of matter
Chinese Academy of Sciences
Fuzhou, Fujian 350002
P. R. China
;
_publ_contact_author_email       ygy@fjirsm.ac.cn
_publ_contact_author_fax         '86 591 83710051'
_publ_contact_author_name        'Professor Guo-Yu Yang'
_publ_contact_author_phone       '86 591 83710051'
_publ_section_title
;
 A Series of Lanthanide-Based Cluster Organic Frameworks Made of
 Heptanuclear Trigonal-Prismatic Cluster Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6
_journal_page_last               8
_journal_paper_doi               10.1021/ic301963v
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C144 H127 Cl4 Dy7 N12 O58'
_chemical_formula_weight         4232.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   16.9779(6)
_cell_length_b                   16.9779(6)
_cell_length_c                   14.6965(8)
_cell_measurement_reflns_used    12657
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4739
_cell_measurement_theta_min      2.3993
_cell_volume                     3668.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  SATURN70
_diffrn_measurement_method       CCD_Profile_fitting
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31777
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.690
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2069
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.257
_refine_diff_density_max         1.961
_refine_diff_density_min         -1.968
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.93(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5590
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0438
_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)+(0.0822P)²+10.4121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1259
_refine_ls_wR_factor_ref         0.1270
_reflns_number_gt                5466
_reflns_number_total             5590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301963v_si_002_4.cif
_cod_data_source_block           4
_cod_database_code               4331715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Dy1 Dy 0.998449(19) 0.12849(2) 0.70539(2) 0.01999(11) Uani 1 1 d .
Dy2 Dy 1.0000 0.0000 0.5000 0.02131(17) Uani 1 6 d S
C1 C 1.0763(6) 0.3554(6) 0.7158(6) 0.0357(19) Uani 1 1 d .
H1A H 1.1254 0.3537 0.6900 0.043 Uiso 1 1 calc R
C2 C 0.9347(7) 0.2814(6) 0.7808(7) 0.040(2) Uani 1 1 d .
H2A H 0.8863 0.2293 0.8057 0.048 Uiso 1 1 calc R
C3 C 1.0802(6) 0.4396(6) 0.7211(7) 0.0365(19) Uani 1 1 d .
H3A H 1.1324 0.4928 0.7038 0.044 Uiso 1 1 calc R
C4 C 0.9314(6) 0.3624(6) 0.7807(7) 0.0351(19) Uani 1 1 d .
H4A H 0.8789 0.3616 0.8000 0.042 Uiso 1 1 calc R
C5 C 1.0040(6) 0.4417(6) 0.7529(6) 0.0356(18) Uani 1 1 d .
C6 C 1.0040(6) 0.5289(6) 0.7532(6) 0.0322(17) Uani 1 1 d .
C7 C 1.0808(6) 0.6098(6) 0.7749(6) 0.0325(18) Uani 1 1 d .
H7A H 1.1340 0.6097 0.7897 0.039 Uiso 1 1 calc R
C8 C 0.9248(6) 0.5300(6) 0.7347(7) 0.042(2) Uani 1 1 d .
H8A H 0.8715 0.4756 0.7233 0.050 Uiso 1 1 calc R
C9 C 1.0806(5) 0.6906(5) 0.7753(7) 0.0339(18) Uani 1 1 d .
H9A H 1.1335 0.7443 0.7900 0.041 Uiso 1 1 calc R
C10 C 0.9238(6) 0.6114(6) 0.7329(7) 0.038(2) Uani 1 1 d .
H10A H 0.8706 0.6112 0.7177 0.046 Uiso 1 1 calc R
C11 C 1.0014(5) 0.6925(5) 0.7535(5) 0.0256(15) Uani 1 1 d .
C12 C 1.0013(5) 0.7794(5) 0.7520(5) 0.0246(15) Uani 1 1 d .
C13 C 1.0000 0.2333(6) 0.5000 0.026(2) Uani 1 2 d S
C14 C 1.0000 0.3225(6) 0.5000 0.027(2) Uani 1 2 d S
C15 C 1.0738(6) 0.4012(6) 0.4653(6) 0.0331(19) Uani 1 1 d .
H15A H 1.1232 0.3990 0.4408 0.040 Uiso 1 1 calc R
C16 C 1.0735(6) 0.4838(5) 0.4672(6) 0.0296(17) Uani 1 1 d .
H16A H 1.1241 0.5363 0.4459 0.036 Uiso 1 1 calc R
C17 C 1.0000 0.4891(11) 0.5000 0.053(3) Uani 1 2 d S
C18 C 1.0000 0.5759(7) 0.5000 0.033(3) Uani 1 2 d S
C19 C 1.0779(9) 0.6577(9) 0.5202(10) 0.069(2) Uani 1 1 d .
H19A H 1.1310 0.6587 0.5379 0.083 Uiso 1 1 calc R
C20 C 1.0753(11) 0.7403(12) 0.5135(12) 0.093(4) Uani 1 1 d .
H20A H 1.1296 0.7952 0.5190 0.112 Uiso 1 1 calc R
C21 C 1.2106(11) 0.2106(11) 1.0000 0.062(5) Uani 1 2 d S
C22 C 1.2934(14) 0.2934(14) 1.0000 0.077(6) Uani 1 2 d S
C23 C 1.2980(9) 0.3732(10) 1.0334(11) 0.073(4) Uani 1 1 d .
H23A H 1.2461 0.3695 1.0588 0.088 Uiso 1 1 calc R
C24 C 1.3786(13) 0.4588(13) 1.0300(10) 0.086(5) Uani 1 1 d .
H24A H 1.3793 0.5121 1.0462 0.104 Uiso 1 1 calc R
C25 C 1.4590(10) 0.4590(10) 1.0000 0.053(3) Uani 1 2 d S
C26 C 1.5513(16) 0.5513(16) 1.0000 0.096(8) Uani 1 2 d SD
C27 C 1.6282(8) 0.5432(7) 1.0236(10) 0.069(2) Uani 1 1 d D
H27A H 1.6274 0.4893 1.0371 0.083 Uiso 1 1 calc R
C28 C 1.7093(10) 0.6347(8) 1.0228(12) 0.093(4) Uani 1 1 d D
H28A H 1.7643 0.6395 1.0399 0.112 Uiso 1 1 calc R
O1W O 0.9978(4) 0.1312(4) 0.8715(4) 0.0374(13) Uani 1 1 d .
H11 H 1.0377 0.1291 0.9045 0.045 Uiso 1 1 d R
H12 H 0.9541 0.1177 0.9082 0.045 Uiso 1 1 d R
O1 O 1.0766(4) 0.8526(4) 0.7531(4) 0.0303(12) Uani 1 1 d .
O2 O 0.9240(4) 0.7750(4) 0.7489(4) 0.0312(12) Uani 1 1 d .
O3 O 0.9787(5) 0.1877(5) 0.5707(5) 0.0437(16) Uani 1 1 d .
O4 O 1.1349(6) 0.2106(9) 1.0025(6) 0.095(4) Uani 1 1 d .
O5 O 1.0926(3) 0.0974(3) 0.6086(4) 0.0225(10) Uani 1 1 d .
O6 O 1.0000 0.0000 0.7608(7) 0.0268(18) Uani 1 3 d S
N1 N 1.0057(5) 0.2767(4) 0.7459(5) 0.0297(15) Uani 1 1 d .
N2 N 1.0000 0.7427(10) 0.5000 0.080(3) Uani 1 2 d S
N3 N 1.7105(7) 0.7105(7) 1.0000 0.080(3) Uani 1 2 d SD
Cl1 Cl 0.6667 0.3333 0.3623(9) 0.123(3) Uani 1 3 d SD
Cl2 Cl 0.6667 0.3333 0.6515(7) 0.095(2) Uani 1 3 d SD
O7 O 0.587(2) 0.330(5) 0.401(2) 0.55(4) Uiso 1 1 d D
O8 O 0.6667 0.3333 0.2653(11) 0.200 Uiso 1 3 d SD
O9 O 0.6667 0.3333 0.7498(9) 0.200 Uiso 1 3 d SD
O10 O 0.5751(13) 0.304(4) 0.622(2) 0.46(3) Uiso 1 1 d D
O2W O 0.6667 0.3333 0.1199(11) 0.074(4) Uiso 1 3 d S
O3W O 0.6667 0.3333 0.5137(13) 0.088(5) Uiso 1 3 d S
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'
Cl Cl 0.1484 0.1585 '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
O2 Dy1 O3 92.3(2) 3_665 .
O2 Dy1 O1 141.5(2) 3_665 2_755
O3 Dy1 O1 107.3(2) . 2_755
O2 Dy1 O6 93.44(17) 3_665 .
O3 Dy1 O6 140.6(3) . .
O1 Dy1 O6 91.70(16) 2_755 .
O2 Dy1 O5 143.41(18) 3_665 .
O3 Dy1 O5 81.1(2) . .
O1 Dy1 O5 73.71(18) 2_755 .
O6 Dy1 O5 71.4(2) . .
O2 Dy1 O1W 73.4(2) 3_665 .
O3 Dy1 O1W 147.4(2) . .
O1 Dy1 O1W 72.5(2) 2_755 .
O6 Dy1 O1W 70.9(3) . .
O5 Dy1 O1W 127.57(19) . .
O2 Dy1 O5 73.35(18) 3_665 2_645
O3 Dy1 O5 74.6(2) . 2_645
O1 Dy1 O5 143.09(17) 2_755 2_645
O6 Dy1 O5 69.9(2) . 2_645
O5 Dy1 O5 70.2(2) . 2_645
O1W Dy1 O5 125.85(19) . 2_645
O2 Dy1 N1 79.7(2) 3_665 .
O3 Dy1 N1 73.4(2) . .
O1 Dy1 N1 75.0(2) 2_755 .
O6 Dy1 N1 145.9(3) . .
O5 Dy1 N1 131.0(2) . .
O1W Dy1 N1 75.2(2) . .
O5 Dy1 N1 136.81(19) 2_645 .
O2 Dy1 Dy2 108.92(15) 3_665 .
O3 Dy1 Dy2 66.92(16) . .
O1 Dy1 Dy2 109.15(14) 2_755 .
O6 Dy1 Dy2 74.3(2) . .
O5 Dy1 Dy2 35.66(12) . .
O1W Dy1 Dy2 145.18(15) . .
O5 Dy1 Dy2 36.20(11) 2_645 .
N1 Dy1 Dy2 139.57(18) . .
O2 Dy1 Dy1 70.87(14) 3_665 2_645
O3 Dy1 Dy1 112.28(17) . 2_645
O1 Dy1 Dy1 126.55(14) 2_755 2_645
O6 Dy1 Dy1 35.71(11) . 2_645
O5 Dy1 Dy1 78.48(11) . 2_645
O1W Dy1 Dy1 90.94(15) . 2_645
O5 Dy1 Dy1 37.75(12) 2_645 2_645
N1 Dy1 Dy1 150.07(17) . 2_645
Dy2 Dy1 Dy1 59.383(4) . 2_645
O2 Dy1 Dy1 128.16(15) 3_665 3_765
O3 Dy1 Dy1 119.95(17) . 3_765
O1 Dy1 Dy1 69.69(13) 2_755 3_765
O6 Dy1 Dy1 35.71(11) . 3_765
O5 Dy1 Dy1 39.34(12) . 3_765
O1W Dy1 Dy1 91.15(15) . 3_765
O5 Dy1 Dy1 77.60(11) 2_645 3_765
N1 Dy1 Dy1 144.51(16) . 3_765
Dy2 Dy1 Dy1 59.383(4) . 3_765
Dy1 Dy1 Dy1 60.0 2_645 3_765
O5 Dy2 O5 135.1(2) . 6_766
O5 Dy2 O5 141.7(2) . 5_556
O5 Dy2 O5 76.03(19) 6_766 5_556
O5 Dy2 O5 89.5(3) . 4_646
O5 Dy2 O5 76.03(19) 6_766 4_646
O5 Dy2 O5 76.03(19) 5_556 4_646
O5 Dy2 O5 76.03(19) . 2_645
O5 Dy2 O5 89.5(3) 6_766 2_645
O5 Dy2 O5 135.1(2) 5_556 2_645
O5 Dy2 O5 141.7(2) 4_646 2_645
O5 Dy2 O5 76.03(19) . 3_765
O5 Dy2 O5 141.7(2) 6_766 3_765
O5 Dy2 O5 89.5(3) 5_556 3_765
O5 Dy2 O5 135.1(2) 4_646 3_765
O5 Dy2 O5 76.03(19) 2_645 3_765
O5 Dy2 Dy1 170.48(13) . 5_556
O5 Dy2 Dy1 40.05(12) 6_766 5_556
O5 Dy2 Dy1 37.84(12) 5_556 5_556
O5 Dy2 Dy1 81.34(13) 4_646 5_556
O5 Dy2 Dy1 109.89(13) 2_645 5_556
O5 Dy2 Dy1 112.30(12) 3_765 5_556
O5 Dy2 Dy1 37.84(12) . .
O5 Dy2 Dy1 109.89(13) 6_766 .
O5 Dy2 Dy1 170.48(13) 5_556 .
O5 Dy2 Dy1 112.30(12) 4_646 .
O5 Dy2 Dy1 40.05(12) 2_645 .
O5 Dy2 Dy1 81.34(13) 3_765 .
Dy1 Dy2 Dy1 145.167(9) 5_556 .
O5 Dy2 Dy1 40.05(12) . 3_765
O5 Dy2 Dy1 170.48(13) 6_766 3_765
O5 Dy2 Dy1 112.30(12) 5_556 3_765
O5 Dy2 Dy1 109.89(13) 4_646 3_765
O5 Dy2 Dy1 81.34(13) 2_645 3_765
O5 Dy2 Dy1 37.84(12) 3_765 3_765
Dy1 Dy2 Dy1 146.435(9) 5_556 3_765
Dy1 Dy2 Dy1 61.234(8) . 3_765
O5 Dy2 Dy1 109.89(13) . 6_766
O5 Dy2 Dy1 37.84(12) 6_766 6_766
O5 Dy2 Dy1 81.34(13) 5_556 6_766
O5 Dy2 Dy1 40.05(12) 4_646 6_766
O5 Dy2 Dy1 112.30(12) 2_645 6_766
O5 Dy2 Dy1 170.48(13) 3_765 6_766
Dy1 Dy2 Dy1 61.234(8) 5_556 6_766
Dy1 Dy2 Dy1 107.962(10) . 6_766
Dy1 Dy2 Dy1 145.167(9) 3_765 6_766
O5 Dy2 Dy1 112.30(12) . 4_646
O5 Dy2 Dy1 81.34(13) 6_766 4_646
O5 Dy2 Dy1 40.05(12) 5_556 4_646
O5 Dy2 Dy1 37.84(12) 4_646 4_646
O5 Dy2 Dy1 170.48(13) 2_645 4_646
O5 Dy2 Dy1 109.89(13) 3_765 4_646
Dy1 Dy2 Dy1 61.234(8) 5_556 4_646
Dy1 Dy2 Dy1 146.435(9) . 4_646
Dy1 Dy2 Dy1 107.962(10) 3_765 4_646
Dy1 Dy2 Dy1 61.234(8) 6_766 4_646
O5 Dy2 Dy1 81.34(13) . 2_645
O5 Dy2 Dy1 112.30(12) 6_766 2_645
O5 Dy2 Dy1 109.89(13) 5_556 2_645
O5 Dy2 Dy1 170.48(13) 4_646 2_645
O5 Dy2 Dy1 37.84(12) 2_645 2_645
O5 Dy2 Dy1 40.05(12) 3_765 2_645
Dy1 Dy2 Dy1 107.962(10) 5_556 2_645
Dy1 Dy2 Dy1 61.234(8) . 2_645
Dy1 Dy2 Dy1 61.234(8) 3_765 2_645
Dy1 Dy2 Dy1 146.435(9) 6_766 2_645
Dy1 Dy2 Dy1 145.167(9) 4_646 2_645
N1 C1 C3 124.1(8) . .
N1 C1 H1A 118.0 . .
C3 C1 H1A 118.0 . .
N1 C2 C4 122.1(8) . .
N1 C2 H2A 118.9 . .
C4 C2 H2A 118.9 . .
C5 C3 C1 118.3(8) . .
C5 C3 H3A 120.8 . .
C1 C3 H3A 120.8 . .
C5 C4 C2 120.8(9) . .
C5 C4 H4A 119.6 . .
C2 C4 H4A 119.6 . .
C4 C5 C3 118.0(8) . .
C4 C5 C6 122.6(8) . .
C3 C5 C6 119.4(8) . .
C7 C6 C8 118.3(8) . .
C7 C6 C5 121.6(8) . .
C8 C6 C5 120.0(8) . .
C9 C7 C6 121.5(8) . .
C9 C7 H7A 119.2 . .
C6 C7 H7A 119.2 . .
C6 C8 C10 120.8(9) . .
C6 C8 H8A 119.6 . .
C10 C8 H8A 119.6 . .
C7 C9 C11 120.3(8) . .
C7 C9 H9A 119.8 . .
C11 C9 H9A 119.8 . .
C11 C10 C8 120.5(8) . .
C11 C10 H10A 119.7 . .
C8 C10 H10A 119.7 . .
C10 C11 C9 118.4(7) . .
C10 C11 C12 121.1(7) . .
C9 C11 C12 120.5(7) . .
O1 C12 O2 124.3(7) . .
O1 C12 C11 118.5(7) . .
O2 C12 C11 117.1(7) . .
O3 C13 O3 122.7(10) 6_766 .
O3 C13 C14 118.7(5) 6_766 .
O3 C13 C14 118.7(5) . .
C15 C14 C15 118.9(9) 6_766 .
C15 C14 C13 120.6(5) 6_766 .
C15 C14 C13 120.6(5) . .
C14 C15 C16 119.9(8) . .
C14 C15 H15A 120.0 . .
C16 C15 H15A 120.0 . .
C17 C16 C15 121.7(10) . .
C17 C16 H16A 119.1 . .
C15 C16 H16A 119.1 . .
C16 C17 C16 117.8(15) 6_766 .
C16 C17 C18 121.1(7) 6_766 .
C16 C17 C18 121.1(7) . .
C19 C18 C19 116.8(16) 6_766 .
C19 C18 C17 121.6(8) 6_766 .
C19 C18 C17 121.6(8) . .
C18 C19 C20 119.1(13) . .
C18 C19 H19A 120.5 . .
C20 C19 H19A 120.5 . .
N2 C20 C19 123.2(15) . .
N2 C20 H20A 118.4 . .
C19 C20 H20A 118.4 . .
O4 C21 O4 120(2) . 4_647
O4 C21 C22 120.0(10) . .
O4 C21 C22 120.0(10) 4_647 .
C23 C22 C23 119(2) . 4_647
C23 C22 C21 120.6(11) . .
C23 C22 C21 120.6(11) 4_647 .
C22 C23 C24 122.5(16) . .
C22 C23 H23A 118.7 . .
C24 C23 H23A 118.7 . .
C23 C24 C25 116.4(16) . .
C23 C24 H24A 121.8 . .
C25 C24 H24A 121.8 . .
C24 C25 C24 123(2) . 4_647
C24 C25 C26 118.5(10) . .
C24 C25 C26 118.5(10) 4_647 .
C27 C26 C27 132(2) 4_647 .
C27 C26 C25 114.2(11) 4_647 .
C27 C26 C25 114.2(11) . .
C26 C27 C28 108.3(15) . .
C26 C27 H27A 125.8 . .
C28 C27 H27A 125.8 . .
N3 C28 C27 125.5(13) . .
N3 C28 H28A 117.2 . .
C27 C28 H28A 117.2 . .
Dy1 O1W H11 124.0 . .
Dy1 O1W H12 129.8 . .
H11 O1W H12 103.5 . .
C12 O1 Dy1 136.0(5) . 3_775
C12 O2 Dy1 136.0(5) . 2_655
C13 O3 Dy1 158.1(5) . .
Dy2 O5 Dy1 106.50(19) . .
Dy2 O5 Dy1 103.76(17) . 3_765
Dy1 O5 Dy1 102.91(19) . 3_765
Dy1 O6 Dy1 108.6(2) 2_645 .
Dy1 O6 Dy1 108.6(2) 2_645 3_765
Dy1 O6 Dy1 108.6(2) . 3_765
C1 N1 C2 116.4(7) . .
C1 N1 Dy1 119.1(5) . .
C2 N1 Dy1 123.2(6) . .
C20 N2 C20 118(2) 6_766 .
C28 N3 C28 120.6(15) 4_647 .
O8 Cl1 O7 113.1(15) . 2_655
O8 Cl1 O7 113.1(15) . 3_665
O7 Cl1 O7 105.6(17) 2_655 3_665
O8 Cl1 O7 113.1(15) . .
O7 Cl1 O7 105.6(17) 2_655 .
O7 Cl1 O7 105.6(17) 3_665 .
O10 Cl2 O10 111.5(12) 2_655 3_665
O10 Cl2 O10 111.5(12) 2_655 .
O10 Cl2 O10 111.5(12) 3_665 .
O10 Cl2 O9 107.4(13) 2_655 .
O10 Cl2 O9 107.4(13) 3_665 .
O10 Cl2 O9 107.4(13) . .
O10 Cl2 O3W 72.6(13) 2_655 .
O10 Cl2 O3W 72.6(13) 3_665 .
O10 Cl2 O3W 72.6(13) . .
O9 Cl2 O3W 180.000(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.289(5) 3_665
Dy1 O3 2.319(6) .
Dy1 O1 2.327(5) 2_755
Dy1 O6 2.341(3) .
Dy1 O5 2.388(5) .
Dy1 O1W 2.441(6) .
Dy1 O5 2.472(5) 2_645
Dy1 N1 2.528(6) .
Dy2 O5 2.269(5) .
Dy2 O5 2.269(5) 6_766
Dy2 O5 2.269(5) 5_556
Dy2 O5 2.269(5) 4_646
Dy2 O5 2.269(5) 2_645
Dy2 O5 2.269(5) 3_765
C1 N1 1.347(11) .
C1 C3 1.398(11) .
C1 H1A 0.9300 .
C2 N1 1.349(11) .
C2 C4 1.403(11) .
C2 H2A 0.9300 .
C3 C5 1.394(13) .
C3 H3A 0.9300 .
C4 C5 1.356(12) .
C4 H4A 0.9300 .
C5 C6 1.480(11) .
C6 C7 1.378(12) .
C6 C8 1.380(12) .
C7 C9 1.373(11) .
C7 H7A 0.9300 .
C8 C10 1.391(12) .
C8 H8A 0.9300 .
C9 C11 1.399(10) .
C9 H9A 0.9300 .
C10 C11 1.381(11) .
C10 H10A 0.9300 .
C11 C12 1.477(10) .
C12 O1 1.260(9) .
C12 O2 1.278(9) .
C13 O3 1.238(8) 6_766
C13 O3 1.238(8) .
C13 C14 1.515(13) .
C14 C15 1.393(10) 6_766
C14 C15 1.393(10) .
C15 C16 1.406(10) .
C15 H15A 0.9300 .
C16 C17 1.382(12) .
C16 H16A 0.9300 .
C17 C16 1.382(12) 6_766
C17 C18 1.47(2) .
C18 C19 1.389(14) 6_766
C18 C19 1.389(14) .
C19 C20 1.43(2) .
C19 H19A 0.9300 .
C20 N2 1.313(19) .
C20 H20A 0.9300 .
C21 O4 1.285(13) .
C21 O4 1.285(13) 4_647
C21 C22 1.41(3) .
C22 C23 1.406(18) .
C22 C23 1.406(18) 4_647
C23 C24 1.41(2) .
C23 H23A 0.9300 .
C24 C25 1.434(19) .
C24 H24A 0.9300 .
C25 C24 1.434(19) 4_647
C25 C26 1.57(3) .
C26 C27 1.422(13) 4_647
C26 C27 1.422(13) .
C27 C28 1.474(13) .
C27 H27A 0.9300 .
C28 N3 1.320(14) .
C28 H28A 0.9300 .
O1W H11 0.8492 .
O1W H12 0.8518 .
O1 Dy1 2.327(5) 3_775
O2 Dy1 2.289(5) 2_655
O5 Dy1 2.472(5) 3_765
O6 Dy1 2.341(3) 2_645
O6 Dy1 2.341(3) 3_765
N2 C20 1.31(2) 6_766
N3 C28 1.320(14) 4_647
Cl1 O8 1.426(10) .
Cl1 O7 1.434(10) 2_655
Cl1 O7 1.434(10) 3_665
Cl1 O7 1.434(10) .
Cl2 O10 1.439(10) 2_655
Cl2 O10 1.439(10) 3_665
Cl2 O10 1.439(10) .
Cl2 O9 1.444(10) .
Cl2 O3W 2.03(2) .
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 H11 O4 0.85 2.10 2.794(11) 138.0 .
O1W H12 O4 0.85 1.85 2.697(11) 170.3 6_767
