#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:59:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180487 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/56/7215674.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_7215674
loop_
_publ_author_name
'Liu, Da-Peng'
'Peng, Jun-Bo'
'Lin, Xin-Ping'
'Huang, Que'
'Kong, Xiang-Jian'
'Long, La-Sheng'
'Huang, Rong-Bin'
'Zheng, Lan-Sun'
_publ_section_title
;
 Myo-inositol supported heterometallic Dy24M2 (M = Ni, Mn) cages
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              5527
_journal_paper_doi               10.1039/c4ce00362d
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C104 H458 Cl29 Dy25 Mn2 O364'
_chemical_formula_weight         12735.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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            2
_cell_length_a                   25.5250(11)
_cell_length_b                   25.5250(11)
_cell_length_c                   34.3906(14)
_cell_measurement_reflns_used    3395
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.0823
_cell_measurement_theta_min      2.7050
_cell_volume                     19404.5(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1762
_diffrn_reflns_av_sigmaI/netI    0.2723
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            42782
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  0.5773
_exptl_absorpt_correction_T_min  0.5329
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12374
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.731
_refine_diff_density_min         -1.214
_refine_diff_density_rms         0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.820
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         11519
_refine_ls_number_restraints     171
_refine_ls_restrained_S_all      0.821
_refine_ls_R_factor_all          0.2094
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1767
_refine_ls_wR_factor_ref         0.2193
_reflns_number_gt                3820
_reflns_number_total             11519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00362d2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7215673--7215674.cif.
;
_cod_original_sg_symbol_H-M      P6(3)/m
_cod_database_code               7215674
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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 0.41810(3) 0.65950(3) 0.561497(14) 0.04169(18) Uani 1 1 d .
Dy2 Dy 0.59213(3) 0.73492(3) 0.569308(19) 0.0651(2) Uani 1 1 d .
Dy3 Dy 0.49390(3) 0.56559(3) 0.565875(17) 0.0608(2) Uani 1 1 d .
Dy4 Dy 0.71518(5) 0.71354(6) 0.7500 0.0844(4) Uani 1 2 d S
Dy5 Dy 0.61270(5) 0.54605(5) 0.7500 0.0863(4) Uani 1 2 d S
Dy6 Dy 0.6667 0.3333 0.7500 0.1595(13) Uani 1 6 d S
Mn1 Mn 0.3333 0.6667 0.64255(7) 0.0419(10) Uani 1 3 d S
Cl1 Cl 0.3333 0.6667 0.4144(2) 0.146(4) Uani 1 3 d SU
Cl2 Cl 0.4567(4) 0.7992(4) 0.7500 0.196(4) Uani 1 2 d SDU
O1 O 0.4026(3) 0.7293(3) 0.60214(18) 0.0310(18) Uani 1 1 d U
O2 O 0.4159(4) 0.8388(4) 0.5913(2) 0.057(3) Uani 1 1 d .
O3 O 0.5254(6) 0.9335(6) 0.5901(4) 0.152(3) Uani 1 1 d U
H3B H 0.5640 0.9658 0.5827 0.183 Uiso 1 1 calc R
O4 O 0.6290(4) 0.9334(4) 0.6219(3) 0.093(4) Uani 1 1 d .
H4B H 0.6596 0.9311 0.6159 0.139 Uiso 1 1 calc R
O5 O 0.6111(4) 0.8075(5) 0.6229(3) 0.112(4) Uani 1 1 d .
H5B H 0.6459 0.8227 0.6390 0.134 Uiso 1 1 calc R
O6 O 0.5076(3) 0.7366(3) 0.58834(17) 0.038(2) Uani 1 1 d U
O7 O 0.6619(4) 0.6299(4) 0.7131(2) 0.073(3) Uani 1 1 d .
O8 O 0.7435(4) 0.7339(4) 0.6815(2) 0.080(4) Uani 1 1 d .
H8B H 0.7769 0.7711 0.6732 0.096 Uiso 1 1 calc R
O9 O 0.6728(4) 0.7448(4) 0.6152(2) 0.074(3) Uani 1 1 d .
H9B H 0.7117 0.7798 0.6172 0.089 Uiso 1 1 calc R
O10 O 0.5638(4) 0.6469(4) 0.6014(2) 0.064(3) Uani 1 1 d .
O11 O 0.5435(4) 0.5378(5) 0.6175(3) 0.092(3) Uani 1 1 d U
H11B H 0.5346 0.4973 0.6214 0.110 Uiso 1 1 calc R
O12 O 0.6109(4) 0.5213(5) 0.6820(2) 0.091(4) Uani 1 1 d .
H12B H 0.5954 0.4808 0.6735 0.109 Uiso 1 1 calc R
O13 O 0.5753(4) 0.5979(5) 0.5233(3) 0.100(4) Uani 1 1 d .
O14 O 0.6385(4) 0.6946(4) 0.5281(2) 0.071(3) Uani 1 1 d .
O15 O 0.4320(5) 0.5371(4) 0.5083(2) 0.085(4) Uani 1 1 d .
O16 O 0.3781(4) 0.5841(4) 0.5101(2) 0.053(2) Uani 1 1 d U
O17 O 0.3333 0.6667 0.5386(4) 0.062(5) Uani 1 3 d S
H17A H 0.3333 0.6667 0.5095 0.075 Uiso 1 3 calc SR
O18 O 0.5061(3) 0.6558(3) 0.5400(2) 0.044(3) Uani 1 1 d .
H18A H 0.5095 0.6570 0.5110 0.053 Uiso 1 1 calc R
O19 O 0.4287(7) 0.7357(4) 0.7500 0.188(3) Uani 1 2 d SDU
O20 O 0.4140(5) 0.8207(6) 0.7500 0.238(3) Uani 1 2 d SDU
O21 O 0.4960(5) 0.8266(5) 0.7172(3) 0.182(3) Uani 1 1 d DU
O22 O 0.3350(10) 0.7203(9) 0.3921(4) 0.269(9) Uani 1 1 d U
O23 O 0.3333 0.6667 0.4529(6) 0.140(3) Uani 1 3 d SU
O1W O 0.5984(7) 0.3424(7) 0.7020(4) 0.182(3) Uani 1 1 d U
O2W O 0.5063(11) 0.4629(12) 0.7500 0.218(13) Uani 1 2 d S
O3W O 0.4528(4) 0.7228(4) 0.5018(2) 0.061(3) Uani 1 1 d .
O4W O 0.4925(4) 0.4725(4) 0.5433(3) 0.098(4) Uani 1 1 d .
O5W O 0.5763(4) 0.7860(5) 0.5136(3) 0.105(4) Uani 1 1 d .
O6W O 0.6922(4) 0.8279(5) 0.5529(3) 0.098(4) Uani 1 1 d .
O7W O 0.7921(7) 0.6875(12) 0.7500 0.193(12) Uani 1 2 d S
O8W O 0.8017(13) 0.8097(12) 0.7500 0.30(2) Uani 1 2 d S
O9W O 0.6185(9) 0.7284(11) 0.7500 0.188(12) Uani 1 2 d S
O10W O 0.7064(9) 0.5501(10) 0.7500 0.172(9) Uani 1 2 d S
O11W O 0.5787(10) 0.4403(7) 0.7500 0.161(8) Uani 1 2 d S
O12W O 0.5400(7) 0.5768(8) 0.7500 0.141(7) Uani 1 2 d S
O13W O 0.2648(4) 0.6003(4) 0.6834(2) 0.062(3) Uani 1 1 d .
O14W O 0.6955(11) 0.4327(13) 0.7500 0.39(3) Uani 1 2 d S
C1 C 0.4516(5) 0.7800(5) 0.6202(3) 0.039(4) Uani 1 1 d .
H1A H 0.4394 0.7835 0.6473 0.047 Uiso 1 1 calc R
C2 C 0.4656(7) 0.8338(7) 0.5995(5) 0.094(3) Uani 1 1 d U
H2A H 0.4794 0.8280 0.5735 0.113 Uiso 1 1 calc R
C3 C 0.5199(7) 0.8864(7) 0.6163(4) 0.079(3) Uani 1 1 d U
H3A H 0.5150 0.8941 0.6442 0.095 Uiso 1 1 calc R
C4 C 0.5784(5) 0.8840(5) 0.6082(3) 0.040(3) Uani 1 1 d U
H4A H 0.5827 0.8807 0.5795 0.048 Uiso 1 1 calc R
C5 C 0.5666(7) 0.8249(7) 0.6279(4) 0.087(3) Uani 1 1 d U
H5A H 0.5683 0.8338 0.6563 0.104 Uiso 1 1 calc R
C6 C 0.5031(8) 0.7633(9) 0.6226(5) 0.120(3) Uani 1 1 d U
H6A H 0.4958 0.7357 0.6451 0.144 Uiso 1 1 calc R
C7 C 0.6863(6) 0.6266(7) 0.6752(3) 0.089(5) Uani 1 1 d .
H7A H 0.7213 0.6200 0.6794 0.107 Uiso 1 1 calc R
C8 C 0.7097(6) 0.6900(6) 0.6566(4) 0.065(3) Uani 1 1 d U
H8A H 0.7374 0.6930 0.6351 0.078 Uiso 1 1 calc R
C9 C 0.6549(7) 0.6963(7) 0.6358(4) 0.078(3) Uani 1 1 d U
H9A H 0.6326 0.7013 0.6581 0.094 Uiso 1 1 calc R
C10 C 0.6091(5) 0.6358(5) 0.6175(3) 0.035(3) Uani 1 1 d U
H10A H 0.6299 0.6290 0.5951 0.042 Uiso 1 1 calc R
C11 C 0.5836(6) 0.5836(6) 0.6394(4) 0.067(3) Uani 1 1 d U
H11A H 0.5615 0.5889 0.6618 0.081 Uiso 1 1 calc R
C12 C 0.6333(7) 0.5687(7) 0.6565(4) 0.086(3) Uani 1 1 d U
H12A H 0.6504 0.5575 0.6340 0.103 Uiso 1 1 calc R
C13 C 0.6707(7) 0.6474(7) 0.4862(4) 0.102(3) Uani 1 1 d U
H13A H 0.6615 0.6067 0.4786 0.153 Uiso 1 1 calc R
H13B H 0.7114 0.6694 0.4974 0.153 Uiso 1 1 calc R
H13C H 0.6687 0.6691 0.4632 0.153 Uiso 1 1 calc R
C14 C 0.6239(7) 0.6428(8) 0.5167(3) 0.077(5) Uani 1 1 d .
C15 C 0.3662(8) 0.5219(7) 0.4553(3) 0.113(8) Uani 1 1 d .
H15A H 0.3386 0.5350 0.4454 0.170 Uiso 1 1 calc R
H15B H 0.3440 0.4779 0.4591 0.170 Uiso 1 1 calc R
H15C H 0.3989 0.5327 0.4366 0.170 Uiso 1 1 calc R
C16 C 0.3931(6) 0.5535(8) 0.4946(4) 0.081(6) 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'
O O 0.0106 0.0060 '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'
Mn Mn 0.3368 0.7283 '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
O2 Dy1 O6 95.3(3) 3_565 .
O2 Dy1 O17 131.1(3) 3_565 .
O6 Dy1 O17 127.4(2) . .
O2 Dy1 O18 69.8(3) 3_565 .
O6 Dy1 O18 67.4(3) . .
O17 Dy1 O18 142.8(3) . .
O2 Dy1 O16 80.4(3) 3_565 .
O6 Dy1 O16 143.3(3) . .
O17 Dy1 O16 77.5(3) . .
O18 Dy1 O16 77.1(3) . .
O2 Dy1 O1 117.6(2) 3_565 .
O6 Dy1 O1 66.9(2) . .
O17 Dy1 O1 69.6(3) . .
O18 Dy1 O1 134.2(2) . .
O16 Dy1 O1 146.6(3) . .
O2 Dy1 O3W 141.4(3) 3_565 .
O6 Dy1 O3W 84.1(2) . .
O17 Dy1 O3W 73.8(3) . .
O18 Dy1 O3W 74.6(3) . .
O16 Dy1 O3W 77.6(3) . .
O1 Dy1 O3W 97.7(3) . .
O2 Dy1 O1 68.5(3) 3_565 3_565
O6 Dy1 O1 121.7(2) . 3_565
O17 Dy1 O1 68.8(3) . 3_565
O18 Dy1 O1 137.9(2) . 3_565
O16 Dy1 O1 90.9(2) . 3_565
O1 Dy1 O1 72.6(3) . 3_565
O3W Dy1 O1 142.5(3) . 3_565
O2 Dy1 Mn1 89.0(2) 3_565 .
O6 Dy1 Mn1 90.63(17) . .
O17 Dy1 Mn1 70.2(3) . .
O18 Dy1 Mn1 146.90(17) . .
O16 Dy1 Mn1 125.47(18) . .
O1 Dy1 Mn1 36.69(14) . .
O3W Dy1 Mn1 129.5(2) . .
O1 Dy1 Mn1 36.89(14) 3_565 .
O2 Dy1 Dy3 33.5(2) 3_565 .
O6 Dy1 Dy3 85.5(2) . .
O17 Dy1 Dy3 146.54(13) . .
O18 Dy1 Dy3 37.02(18) . .
O16 Dy1 Dy3 70.8(2) . .
O1 Dy1 Dy3 139.73(16) . .
O3W Dy1 Dy3 108.5(2) . .
O1 Dy1 Dy3 100.88(15) 3_565 .
Mn1 Dy1 Dy3 121.11(3) . .
O2 Dy1 Dy2 81.5(3) 3_565 .
O6 Dy1 Dy2 32.5(2) . .
O17 Dy1 Dy2 147.32(12) . .
O18 Dy1 Dy2 34.94(17) . .
O16 Dy1 Dy2 111.6(2) . .
O1 Dy1 Dy2 99.31(15) . .
O3W Dy1 Dy2 77.6(2) . .
O1 Dy1 Dy2 138.99(16) 3_565 .
Mn1 Dy1 Dy2 119.49(3) . .
Dy3 Dy1 Dy2 59.050(19) . .
O2 Dy1 Dy1 96.3(3) 3_565 3_565
O6 Dy1 Dy1 145.19(19) . 3_565
O17 Dy1 Dy1 35.14(14) . 3_565
O18 Dy1 Dy1 147.16(17) . 3_565
O16 Dy1 Dy1 71.2(2) . 3_565
O1 Dy1 Dy1 78.66(14) . 3_565
O3W Dy1 Dy1 106.0(2) . 3_565
O1 Dy1 Dy1 37.15(16) 3_565 3_565
Mn1 Dy1 Dy1 56.94(2) . 3_565
Dy3 Dy1 Dy1 120.47(2) . 3_565
Dy2 Dy1 Dy1 175.999(12) . 3_565
O10 Dy2 O6 92.4(3) . .
O10 Dy2 O18 70.1(3) . .
O6 Dy2 O18 69.6(3) . .
O10 Dy2 O14 81.0(3) . .
O6 Dy2 O14 149.2(3) . .
O18 Dy2 O14 80.0(3) . .
O10 Dy2 O5W 147.8(3) . .
O6 Dy2 O5W 78.8(3) . .
O18 Dy2 O5W 77.8(3) . .
O14 Dy2 O5W 90.9(3) . .
O10 Dy2 O5 102.9(3) . .
O6 Dy2 O5 66.8(3) . .
O18 Dy2 O5 135.4(3) . .
O14 Dy2 O5 144.0(3) . .
O5W Dy2 O5 101.8(4) . .
O10 Dy2 O9 68.4(3) . .
O6 Dy2 O9 123.8(2) . .
O18 Dy2 O9 136.7(3) . .
O14 Dy2 O9 81.8(3) . .
O5W Dy2 O9 141.4(3) . .
O5 Dy2 O9 67.3(4) . .
O10 Dy2 O6W 135.1(3) . .
O6 Dy2 O6W 124.6(3) . .
O18 Dy2 O6W 141.6(3) . .
O14 Dy2 O6W 77.7(3) . .
O5W Dy2 O6W 71.7(3) . .
O5 Dy2 O6W 74.7(3) . .
O9 Dy2 O6W 69.7(3) . .
O10 Dy2 Dy3 34.87(18) . .
O6 Dy2 Dy3 86.37(18) . .
O18 Dy2 Dy3 36.6(2) . .
O14 Dy2 Dy3 71.0(2) . .
O5W Dy2 Dy3 113.1(2) . .
O5 Dy2 Dy3 130.5(2) . .
O9 Dy2 Dy3 100.2(2) . .
O6W Dy2 Dy3 148.3(3) . .
O10 Dy2 Dy1 79.8(2) . .
O6 Dy2 Dy1 33.43(16) . .
O18 Dy2 Dy1 36.1(2) . .
O14 Dy2 Dy1 116.0(2) . .
O5W Dy2 Dy1 76.0(2) . .
O5 Dy2 Dy1 99.8(2) . .
O9 Dy2 Dy1 140.86(17) . .
O6W Dy2 Dy1 145.1(3) . .
Dy3 Dy2 Dy1 59.069(18) . .
O2 Dy3 O10 87.0(3) 3_565 .
O2 Dy3 O13 146.5(4) 3_565 .
O10 Dy3 O13 82.1(3) . .
O2 Dy3 O18 70.6(3) 3_565 .
O10 Dy3 O18 69.7(3) . .
O13 Dy3 O18 75.9(4) . .
O2 Dy3 O15 84.7(3) 3_565 .
O10 Dy3 O15 143.7(3) . .
O13 Dy3 O15 85.7(3) . .
O18 Dy3 O15 74.3(3) . .
O2 Dy3 O3 68.4(4) 3_565 3_565
O10 Dy3 O3 127.4(4) . 3_565
O13 Dy3 O3 141.1(4) . 3_565
O18 Dy3 O3 133.7(4) . 3_565
O15 Dy3 O3 81.4(4) . 3_565
O2 Dy3 O11 111.1(3) 3_565 .
O10 Dy3 O11 66.5(3) . .
O13 Dy3 O11 93.4(4) . .
O18 Dy3 O11 135.9(3) . .
O15 Dy3 O11 148.6(4) . .
O3 Dy3 O11 79.9(4) 3_565 .
O2 Dy3 O4W 133.6(3) 3_565 .
O10 Dy3 O4W 131.6(3) . .
O13 Dy3 O4W 74.1(4) . .
O18 Dy3 O4W 138.9(3) . .
O15 Dy3 O4W 76.1(3) . .
O3 Dy3 O4W 67.3(4) 3_565 .
O11 Dy3 O4W 73.4(3) . .
O2 Dy3 Dy2 83.7(2) 3_565 .
O10 Dy3 Dy2 34.4(2) . .
O13 Dy3 Dy2 69.4(3) . .
O18 Dy3 Dy2 36.58(17) . .
O15 Dy3 Dy2 109.5(2) . .
O3 Dy3 Dy2 149.3(3) 3_565 .
O11 Dy3 Dy2 99.5(2) . .
O4W Dy3 Dy2 142.4(2) . .
O2 Dy3 Dy1 33.07(19) 3_565 .
O10 Dy3 Dy1 82.0(3) . .
O13 Dy3 Dy1 113.7(3) . .
O18 Dy3 Dy1 38.32(19) . .
O15 Dy3 Dy1 72.0(3) . .
O3 Dy3 Dy1 96.9(3) 3_565 .
O11 Dy3 Dy1 135.2(3) . .
O4W Dy3 Dy1 146.2(2) . .
Dy2 Dy3 Dy1 61.882(19) . .
O7 Dy4 O7 68.3(4) . 10_557
O7 Dy4 O8W 142.8(4) . .
O7 Dy4 O8W 142.8(4) 10_557 .
O7 Dy4 O7W 85.8(5) . .
O7 Dy4 O7W 85.8(5) 10_557 .
O8W Dy4 O7W 79.3(11) . .
O7 Dy4 O8 135.7(3) . 10_557
O7 Dy4 O8 68.5(3) 10_557 10_557
O8W Dy4 O8 75.7(2) . 10_557
O7W Dy4 O8 82.0(3) . 10_557
O7 Dy4 O8 68.5(3) . .
O7 Dy4 O8 135.7(3) 10_557 .
O8W Dy4 O8 75.7(2) . .
O7W Dy4 O8 82.0(3) . .
O8 Dy4 O8 149.3(4) 10_557 .
O7 Dy4 O9W 88.4(5) . .
O7 Dy4 O9W 88.4(5) 10_557 .
O8W Dy4 O9W 107.8(11) . .
O7W Dy4 O9W 172.9(8) . .
O8 Dy4 O9W 99.6(3) 10_557 .
O8 Dy4 O9W 99.6(3) . .
O7 Dy4 Dy5 34.2(2) . .
O7 Dy4 Dy5 34.2(2) 10_557 .
O8W Dy4 Dy5 162.6(10) . .
O7W Dy4 Dy5 83.3(6) . .
O8 Dy4 Dy5 101.9(2) 10_557 .
O8 Dy4 Dy5 101.9(2) . .
O9W Dy4 Dy5 89.7(5) . .
O7 Dy5 O7 68.6(4) 10_557 .
O7 Dy5 O10W 83.5(5) 10_557 .
O7 Dy5 O10W 83.5(5) . .
O7 Dy5 O12W 80.8(4) 10_557 .
O7 Dy5 O12W 80.8(4) . .
O10W Dy5 O12W 161.0(7) . .
O7 Dy5 O11W 142.0(3) 10_557 .
O7 Dy5 O11W 142.0(3) . .
O10W Dy5 O11W 80.5(8) . .
O12W Dy5 O11W 118.5(7) . .
O7 Dy5 O12 136.2(3) 10_557 .
O7 Dy5 O12 68.4(3) . .
O10W Dy5 O12 84.1(3) . .
O12W Dy5 O12 99.9(3) . .
O11W Dy5 O12 75.8(3) . .
O7 Dy5 O12 68.4(3) 10_557 10_557
O7 Dy5 O12 136.2(3) . 10_557
O10W Dy5 O12 84.1(3) . 10_557
O12W Dy5 O12 99.9(3) . 10_557
O11W Dy5 O12 75.8(3) . 10_557
O12 Dy5 O12 150.7(5) . 10_557
O7 Dy5 O2W 131.8(5) 10_557 .
O7 Dy5 O2W 131.8(5) . .
O10W Dy5 O2W 134.2(9) . .
O12W Dy5 O2W 64.9(8) . .
O11W Dy5 O2W 53.7(9) . .
O12 Dy5 O2W 84.6(3) . .
O12 Dy5 O2W 84.6(3) 10_557 .
O7 Dy5 Dy4 34.3(2) 10_557 .
O7 Dy5 Dy4 34.3(2) . .
O10W Dy5 Dy4 80.4(5) . .
O12W Dy5 Dy4 80.5(4) . .
O11W Dy5 Dy4 161.0(6) . .
O12 Dy5 Dy4 102.2(2) . .
O12 Dy5 Dy4 102.2(2) 10_557 .
O2W Dy5 Dy4 145.4(7) . .
O14W Dy6 O14W 120.000(5) 3_665 2_655
O14W Dy6 O14W 120.000(7) 3_665 .
O14W Dy6 O14W 120.000(3) 2_655 .
O14W Dy6 O1W 61.0(5) 3_665 2_655
O14W Dy6 O1W 75.3(6) 2_655 2_655
O14W Dy6 O1W 137.5(4) . 2_655
O14W Dy6 O1W 61.0(5) 3_665 11_657
O14W Dy6 O1W 75.3(6) 2_655 11_657
O14W Dy6 O1W 137.5(4) . 11_657
O1W Dy6 O1W 82.9(8) 2_655 11_657
O14W Dy6 O1W 75.3(6) 3_665 12_667
O14W Dy6 O1W 137.5(4) 2_655 12_667
O14W Dy6 O1W 61.0(5) . 12_667
O1W Dy6 O1W 136.0(3) 2_655 12_667
O1W Dy6 O1W 81.0(6) 11_657 12_667
O14W Dy6 O1W 75.3(6) 3_665 3_665
O14W Dy6 O1W 137.5(4) 2_655 3_665
O14W Dy6 O1W 61.0(5) . 3_665
O1W Dy6 O1W 81.0(6) 2_655 3_665
O1W Dy6 O1W 136.0(3) 11_657 3_665
O1W Dy6 O1W 82.9(8) 12_667 3_665
O14W Dy6 O1W 137.5(4) 3_665 .
O14W Dy6 O1W 61.0(5) 2_655 .
O14W Dy6 O1W 75.3(6) . .
O1W Dy6 O1W 81.0(6) 2_655 .
O1W Dy6 O1W 136.0(3) 11_657 .
O1W Dy6 O1W 136.0(3) 12_667 .
O1W Dy6 O1W 81.0(6) 3_665 .
O14W Dy6 O1W 137.5(4) 3_665 10_557
O14W Dy6 O1W 61.0(5) 2_655 10_557
O14W Dy6 O1W 75.3(6) . 10_557
O1W Dy6 O1W 136.0(3) 2_655 10_557
O1W Dy6 O1W 81.0(6) 11_657 10_557
O1W Dy6 O1W 81.0(6) 12_667 10_557
O1W Dy6 O1W 136.0(3) 3_665 10_557
O1W Dy6 O1W 82.9(8) . 10_557
O1 Mn1 O1 83.9(2) 2_665 .
O1 Mn1 O1 83.9(2) 2_665 3_565
O1 Mn1 O1 83.9(2) . 3_565
O1 Mn1 O13W 94.1(3) 2_665 3_565
O1 Mn1 O13W 97.7(3) . 3_565
O1 Mn1 O13W 177.4(3) 3_565 3_565
O1 Mn1 O13W 97.7(3) 2_665 .
O1 Mn1 O13W 177.4(3) . .
O1 Mn1 O13W 94.1(3) 3_565 .
O13W Mn1 O13W 84.3(3) 3_565 .
O1 Mn1 O13W 177.4(3) 2_665 2_665
O1 Mn1 O13W 94.1(3) . 2_665
O1 Mn1 O13W 97.7(3) 3_565 2_665
O13W Mn1 O13W 84.3(3) 3_565 2_665
O13W Mn1 O13W 84.3(3) . 2_665
O1 Mn1 Dy1 41.9(2) 2_665 2_665
O1 Mn1 Dy1 43.15(19) . 2_665
O1 Mn1 Dy1 89.59(18) 3_565 2_665
O13W Mn1 Dy1 90.17(19) 3_565 2_665
O13W Mn1 Dy1 138.8(2) . 2_665
O13W Mn1 Dy1 135.8(2) 2_665 2_665
O1 Mn1 Dy1 43.15(19) 2_665 3_565
O1 Mn1 Dy1 89.59(18) . 3_565
O1 Mn1 Dy1 41.9(2) 3_565 3_565
O13W Mn1 Dy1 135.8(2) 3_565 3_565
O13W Mn1 Dy1 90.17(19) . 3_565
O13W Mn1 Dy1 138.8(2) 2_665 3_565
Dy1 Mn1 Dy1 66.12(4) 2_665 3_565
O1 Mn1 Dy1 89.59(18) 2_665 .
O1 Mn1 Dy1 41.9(2) . .
O1 Mn1 Dy1 43.15(19) 3_565 .
O13W Mn1 Dy1 138.8(2) 3_565 .
O13W Mn1 Dy1 135.8(2) . .
O13W Mn1 Dy1 90.17(19) 2_665 .
Dy1 Mn1 Dy1 66.12(4) 2_665 .
Dy1 Mn1 Dy1 66.12(4) 3_565 .
O23 Cl1 O22 119.6(7) . .
O23 Cl1 O22 119.6(8) . 2_665
O22 Cl1 O22 97.8(10) . 2_665
O23 Cl1 O22 119.6(7) . 3_565
O22 Cl1 O22 97.8(10) . 3_565
O22 Cl1 O22 97.8(10) 2_665 3_565
O19 Cl2 O21 112.9(8) . 10_557
O19 Cl2 O21 112.9(8) . .
O21 Cl2 O21 103.4(11) 10_557 .
O19 Cl2 O20 113.1(10) . .
O21 Cl2 O20 106.9(8) 10_557 .
O21 Cl2 O20 106.9(8) . .
C1 O1 Mn1 114.2(6) . .
C1 O1 Dy1 121.7(7) . .
Mn1 O1 Dy1 101.4(3) . .
C1 O1 Dy1 112.0(7) . 2_665
Mn1 O1 Dy1 100.0(3) . 2_665
Dy1 O1 Dy1 104.9(2) . 2_665
C2 O2 Dy1 115.0(9) . 2_665
C2 O2 Dy3 116.1(8) . 2_665
Dy1 O2 Dy3 113.4(3) 2_665 2_665
C3 O3 Dy3 118.6(9) . 2_665
C3 O3 H3B 120.7 . .
Dy3 O3 H3B 120.7 2_665 .
C4 O4 H4B 109.5 . .
C5 O5 Dy2 115.8(8) . .
C5 O5 H5B 122.1 . .
Dy2 O5 H5B 122.1 . .
C6 O6 Dy2 124.3(9) . .
C6 O6 Dy1 117.4(8) . .
Dy2 O6 Dy1 114.1(3) . .
C7 O7 Dy5 119.9(9) . .
C7 O7 Dy4 118.7(7) . .
Dy5 O7 Dy4 111.5(3) . .
C8 O8 Dy4 116.4(8) . .
C8 O8 H8B 121.8 . .
Dy4 O8 H8B 121.8 . .
C9 O9 Dy2 111.7(8) . .
C9 O9 H9B 124.2 . .
Dy2 O9 H9B 124.2 . .
C10 O10 Dy2 119.6(6) . .
C10 O10 Dy3 111.5(7) . .
Dy2 O10 Dy3 110.7(3) . .
C11 O11 Dy3 115.5(9) . .
C11 O11 H11B 122.3 . .
Dy3 O11 H11B 122.3 . .
C12 O12 Dy5 116.4(9) . .
C12 O12 H12B 121.8 . .
Dy5 O12 H12B 121.8 . .
C14 O13 Dy3 139.5(11) . .
C14 O14 Dy2 134.1(9) . .
C16 O15 Dy3 132.2(9) . .
C16 O16 Dy1 136.0(9) . .
Dy1 O17 Dy1 109.7(3) 2_665 3_565
Dy1 O17 Dy1 109.7(3) 2_665 .
Dy1 O17 Dy1 109.7(3) 3_565 .
Dy1 O17 H17A 109.2 2_665 .
Dy1 O17 H17A 109.2 3_565 .
Dy1 O17 H17A 109.2 . .
Dy2 O18 Dy3 106.9(3) . .
Dy2 O18 Dy1 108.9(3) . .
Dy3 O18 Dy1 104.7(2) . .
Dy2 O18 H18A 112.0 . .
Dy3 O18 H18A 112.0 . .
Dy1 O18 H18A 112.0 . .
O1 C1 C2 110.0(10) . .
O1 C1 C6 104.5(11) . .
C2 C1 C6 116.5(12) . .
O1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
C6 C1 H1A 108.5 . .
O2 C2 C1 113.4(12) . .
O2 C2 C3 119.2(16) . .
C1 C2 C3 110.3(14) . .
O2 C2 H2A 104.0 . .
C1 C2 H2A 104.0 . .
C3 C2 H2A 104.0 . .
O3 C3 C2 99.6(12) . .
O3 C3 C4 103.1(11) . .
C2 C3 C4 112.3(14) . .
O3 C3 H3A 113.5 . .
C2 C3 H3A 113.5 . .
C4 C3 H3A 113.5 . .
O4 C4 C5 112.7(11) . .
O4 C4 C3 112.9(11) . .
C5 C4 C3 103.8(11) . .
O4 C4 H4A 109.1 . .
C5 C4 H4A 109.1 . .
C3 C4 H4A 109.1 . .
O5 C5 C4 117.2(12) . .
O5 C5 C6 104.6(14) . .
C4 C5 C6 121.1(14) . .
O5 C5 H5A 104.0 . .
C4 C5 H5A 104.0 . .
C6 C5 H5A 104.0 . .
O6 C6 C1 111.9(13) . .
O6 C6 C5 106.6(13) . .
C1 C6 C5 108.1(15) . .
O6 C6 H6A 110.0 . .
C1 C6 H6A 110.0 . .
C5 C6 H6A 110.0 . .
O7 C7 C8 105.2(12) . .
O7 C7 C12 103.2(10) . .
C8 C7 C12 121.1(11) . .
O7 C7 H7A 108.9 . .
C8 C7 H7A 108.9 . .
C12 C7 H7A 108.9 . .
O8 C8 C7 111.0(11) . .
O8 C8 C9 115.0(13) . .
C7 C8 C9 112.2(11) . .
O8 C8 H8A 106.0 . .
C7 C8 H8A 106.0 . .
C9 C8 H8A 106.0 . .
O9 C9 C10 117.7(11) . .
O9 C9 C8 114.9(11) . .
C10 C9 C8 109.7(13) . .
O9 C9 H9A 104.3 . .
C10 C9 H9A 104.3 . .
C8 C9 H9A 104.3 . .
C11 C10 O10 111.4(10) . .
C11 C10 C9 120.2(10) . .
O10 C10 C9 104.2(11) . .
C11 C10 H10A 106.8 . .
O10 C10 H10A 106.8 . .
C9 C10 H10A 106.8 . .
O11 C11 C10 108.8(11) . .
O11 C11 C12 110.3(13) . .
C10 C11 C12 112.5(12) . .
O11 C11 H11A 108.4 . .
C10 C11 H11A 108.4 . .
C12 C11 H11A 108.4 . .
O12 C12 C7 110.8(12) . .
O12 C12 C11 114.5(12) . .
C7 C12 C11 109.8(13) . .
O12 C12 H12A 107.1 . .
C7 C12 H12A 107.1 . .
C11 C12 H12A 107.1 . .
C14 C13 H13A 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C14 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
O13 C14 O14 124.3(16) . .
O13 C14 C13 125.7(15) . .
O14 C14 C13 108.8(13) . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O16 C16 O15 126.5(14) . .
O16 C16 C15 122.9(15) . .
O15 C16 C15 110.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O2 2.236(7) 3_565
Dy1 O6 2.334(6) .
Dy1 O17 2.394(4) .
Dy1 O18 2.411(8) .
Dy1 O16 2.431(8) .
Dy1 O1 2.447(7) .
Dy1 O3W 2.485(7) .
Dy1 O1 2.492(7) 3_565
Dy1 Mn1 3.589(2) .
Dy1 Dy3 3.7616(11) .
Dy1 Dy2 3.8677(9) .
Dy1 Dy1 3.9156(12) 3_565
Dy2 O10 2.272(9) .
Dy2 O6 2.274(8) .
Dy2 O18 2.342(7) .
Dy2 O14 2.385(10) .
Dy2 O5W 2.460(9) .
Dy2 O5 2.483(12) .
Dy2 O9 2.505(8) .
Dy2 O6W 2.532(8) .
Dy2 Dy3 3.7608(10) .
Dy3 O2 2.264(8) 3_565
Dy3 O10 2.299(8) .
Dy3 O13 2.329(10) .
Dy3 O18 2.341(8) .
Dy3 O15 2.406(8) .
Dy3 O3 2.406(15) 3_565
Dy3 O11 2.480(10) .
Dy3 O4W 2.482(10) .
Dy4 O7 2.263(9) .
Dy4 O7 2.263(9) 10_557
Dy4 O8W 2.34(2) .
Dy4 O7W 2.37(2) .
Dy4 O8 2.441(8) 10_557
Dy4 O8 2.441(8) .
Dy4 O9W 2.68(3) .
Dy4 Dy5 3.7332(17) .
Dy5 O7 2.254(9) 10_557
Dy5 O7 2.254(9) .
Dy5 O10W 2.34(2) .
Dy5 O12W 2.350(19) .
Dy5 O11W 2.388(16) .
Dy5 O12 2.416(8) .
Dy5 O12 2.416(8) 10_557
Dy5 O2W 2.47(2) .
Dy6 O14W 2.26(3) 3_665
Dy6 O14W 2.26(3) 2_655
Dy6 O14W 2.26(3) .
Dy6 O1W 2.492(17) 2_655
Dy6 O1W 2.492(17) 11_657
Dy6 O1W 2.492(17) 12_667
Dy6 O1W 2.492(17) 3_665
Dy6 O1W 2.492(17) .
Dy6 O1W 2.492(17) 10_557
Mn1 O1 2.187(6) 2_665
Mn1 O1 2.187(6) .
Mn1 O1 2.187(6) 3_565
Mn1 O13W 2.222(7) 3_565
Mn1 O13W 2.222(7) .
Mn1 O13W 2.222(7) 2_665
Mn1 Dy1 3.589(2) 2_665
Mn1 Dy1 3.589(2) 3_565
Cl1 O23 1.33(2) .
Cl1 O22 1.551(19) .
Cl1 O22 1.551(19) 2_665
Cl1 O22 1.551(19) 3_565
Cl2 O19 1.407(11) .
Cl2 O21 1.437(10) 10_557
Cl2 O21 1.437(10) .
Cl2 O20 1.445(13) .
O1 C1 1.418(11) .
O1 Dy1 2.492(7) 2_665
O2 C2 1.37(2) .
O2 Dy1 2.236(7) 2_665
O2 Dy3 2.264(8) 2_665
O3 C3 1.454(19) .
O3 Dy3 2.406(15) 2_665
O3 H3B 0.9500 .
O4 C4 1.360(12) .
O4 H4B 0.8400 .
O5 C5 1.42(2) .
O5 H5B 0.9500 .
O6 C6 1.394(19) .
O7 C7 1.463(14) .
O8 C8 1.331(14) .
O8 H8B 0.9500 .
O9 C9 1.296(16) .
O9 H9B 0.9500 .
O10 C10 1.432(15) .
O11 C11 1.339(15) .
O11 H11B 0.9500 .
O12 C12 1.366(17) .
O12 H12B 0.9500 .
O13 C14 1.218(17) .
O14 C14 1.246(18) .
O15 C16 1.342(18) .
O16 C16 1.157(19) .
O17 Dy1 2.394(4) 2_665
O17 Dy1 2.394(4) 3_565
O17 H17A 1.0000 .
O18 H18A 1.0000 .
C1 C2 1.42(2) .
C1 C6 1.57(2) .
C1 H1A 1.0000 .
C2 C3 1.483(19) .
C2 H2A 1.0000 .
C3 C4 1.55(2) .
C3 H3A 1.0000 .
C4 C5 1.54(2) .
C4 H4A 1.0000 .
C5 C6 1.61(2) .
C5 H5A 1.0000 .
C6 H6A 1.0000 .
C7 C8 1.56(2) .
C7 C12 1.559(19) .
C7 H7A 1.0000 .
C8 C9 1.65(2) .
C8 H8A 1.0000 .
C9 C10 1.530(17) .
C9 H9A 1.0000 .
C10 C11 1.378(16) .
C10 H10A 1.0000 .
C11 C12 1.61(2) .
C11 H11A 1.0000 .
C12 H12A 1.0000 .
C13 C14 1.55(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C15 C16 1.547(18) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
