#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:47:55 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179674 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/26/4512608.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_4512608
loop_
_publ_author_name
'Chakraborty, Amit'
'Bag, Prasenjit'
'Goura, Joydeb'
'Bar, Arun Kumar'
'Sutter, Jean-Pascal'
'Chandrasekhar, Vadapalli'
_publ_section_title
;
 Chair-Shaped MnII2LnIII4(Ln = Gd, Tb, Dy, Ho) Heterometallic Complexes
 Assembled from a Tricompartmental Aminobenzohydrazide Ligand
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              848
_journal_paper_doi               10.1021/cg501640y
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C66 H76 Cl2 Dy4 Mn2 N6 O22'
_chemical_formula_sum            'C66 H76 Cl2 Dy4 Mn2 N6 O22'
_chemical_formula_weight         2136.10
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                103.847(5)
_cell_angle_beta                 110.331(5)
_cell_angle_gamma                101.321(5)
_cell_formula_units_Z            1
_cell_length_a                   13.241(5)
_cell_length_b                   14.275(5)
_cell_length_c                   14.890(5)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.30
_cell_measurement_theta_min      2.53
_cell_volume                     2438.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXS-97
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26889
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.346
_exptl_absorpt_coefficient_mu    3.388
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.05 (Sheldrick, 2002)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_description       block
_exptl_crystal_F_000             1038
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.080
_platon_squeeze_details
;
;
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         9078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0365
_refine_ls_R_factor_gt           0.0267
_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)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7442
_reflns_number_total             9078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cg501640y_si_002.cif
_cod_data_source_block           Mn2Dy4
_cod_depositor_comments
'Adding full bibliography for 4512606--4512609.cif.'
_cod_database_code               4512608
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelx_estimated_absorpt_t_min   0.728
_shelx_estimated_absorpt_t_max   0.773
_shelxl_version_number           2014-3
#END Tags that were not found in dictionaries
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 -0.02648(2) 0.64915(2) 0.37914(2) 0.01491(6) Uani 1 1 d . .
Dy2 Dy 0.16649(2) 0.54396(2) 0.54587(2) 0.01327(6) Uani 1 1 d . .
Mn1 Mn 0.28544(5) 0.53690(5) 0.79588(4) 0.01604(14) Uani 1 1 d . .
Cl1 Cl 0.30039(9) 0.62798(8) 0.95588(8) 0.0276(3) Uani 1 1 d . .
O11 O 0.0052(2) 0.5971(2) 0.5192(2) 0.0151(6) Uani 1 1 d . .
O4 O 0.1182(2) 0.56450(19) 0.38737(19) 0.0153(6) Uani 1 1 d . .
O9 O 0.1006(2) 0.2494(2) 0.5299(2) 0.0211(6) Uani 1 1 d . .
C7 C 0.2479(3) 0.3081(3) 0.7737(3) 0.0187(9) Uani 1 1 d . .
O1 O 0.0577(2) 0.2089(2) 0.6979(2) 0.0231(7) Uani 1 1 d . .
C2 C 0.1697(4) 0.2144(3) 0.7494(3) 0.0229(10) Uani 1 1 d . .
C10 C 0.6349(3) 0.6035(3) 0.9418(3) 0.0229(10) Uani 1 1 d . .
H10 H 0.6376 0.5710 0.9909 0.027 Uiso 1 1 calc R U
O7 O 0.2416(2) 0.7221(2) 0.5906(2) 0.0201(6) Uani 1 1 d . .
O2 O 0.2063(2) 0.38031(19) 0.7469(2) 0.0173(6) Uani 1 1 d . .
O5 O 0.0075(2) 0.6029(2) 0.2234(2) 0.0210(6) Uani 1 1 d . .
O10 O 0.1274(2) 0.5222(2) 0.6837(2) 0.0161(6) Uani 1 1 d . .
O6 O 0.1421(2) 0.7737(2) 0.4679(2) 0.0209(6) Uani 1 1 d . .
N2 N 0.4428(3) 0.5784(2) 0.6005(2) 0.0182(7) Uani 1 1 d . .
C32 C 0.2963(5) 0.2856(4) 0.4167(4) 0.0556(16) Uani 1 1 d . .
H32A H 0.3433 0.2483 0.3951 0.083 Uiso 1 1 calc R U
H32B H 0.3407 0.3571 0.4532 0.083 Uiso 1 1 calc R U
H32C H 0.2304 0.2800 0.3568 0.083 Uiso 1 1 calc R U
C8 C 0.4524(3) 0.4101(3) 0.8462(3) 0.0207(9) Uani 1 1 d . .
H8 H 0.5277 0.4079 0.8754 0.025 Uiso 1 1 calc R U
N3 N 0.3411(3) 0.5650(2) 0.5174(2) 0.0160(7) Uani 1 1 d . .
O8 O 0.2145(2) 0.3945(2) 0.5458(2) 0.0241(7) Uani 1 1 d . .
C1 C -0.0240(4) 0.1114(4) 0.6625(4) 0.0439(14) Uani 1 1 d . .
H1A H -0.0036 0.0615 0.6199 0.066 Uiso 1 1 calc R U
H1B H -0.0990 0.1144 0.6225 0.066 Uiso 1 1 calc R U
H1C H -0.0253 0.0916 0.7208 0.066 Uiso 1 1 calc R U
O3 O 0.3351(2) 0.5927(2) 0.69389(19) 0.0165(6) Uani 1 1 d . .
C29 C 0.2576(3) 0.2420(3) 0.4850(3) 0.0190(9) Uani 1 1 d . .
C22 C 0.1679(3) 0.5679(3) 0.3243(3) 0.0147(8) Uani 1 1 d . .
C17 C 0.2745(3) 0.5566(3) 0.3405(3) 0.0173(9) Uani 1 1 d . .
C28 C 0.1857(3) 0.2997(3) 0.5218(3) 0.0180(9) Uani 1 1 d . .
C21 C 0.1104(3) 0.5856(3) 0.2331(3) 0.0199(9) Uani 1 1 d . .
C14 C 0.5342(3) 0.6208(3) 0.7791(3) 0.0185(9) Uani 1 1 d . .
C4 C 0.3192(4) 0.1500(3) 0.8259(3) 0.0297(11) Uani 1 1 d . .
H4 H 0.3437 0.0969 0.8455 0.036 Uiso 1 1 calc R U
C27 C 0.3278(4) 0.9644(4) 0.5995(4) 0.0505(15) Uani 1 1 d . .
H27A H 0.2604 0.9712 0.5500 0.076 Uiso 1 1 calc R U
H27B H 0.3949 1.0176 0.6113 0.076 Uiso 1 1 calc R U
H27C H 0.3199 0.9709 0.6636 0.076 Uiso 1 1 calc R U
C13 C 0.6292(4) 0.6963(3) 0.7972(3) 0.0254(10) Uani 1 1 d . .
H13 H 0.6284 0.7268 0.7469 0.030 Uiso 1 1 calc R U
C24 C 0.2337(3) 0.7795(3) 0.5383(3) 0.0200(9) Uani 1 1 d . .
C16 C 0.3557(3) 0.5556(3) 0.4359(3) 0.0158(9) Uani 1 1 d . .
H16 H 0.4256 0.5471 0.4374 0.019 Uiso 1 1 calc R U
C9 C 0.5383(3) 0.5729(3) 0.8521(3) 0.0197(9) Uani 1 1 d . .
C20 C 0.1515(3) 0.5866(3) 0.1608(3) 0.0271(10) Uani 1 1 d . .
H20 H 0.1098 0.5985 0.1007 0.033 Uiso 1 1 calc R U
N1 N 0.4403(3) 0.4932(2) 0.8308(2) 0.0172(7) Uani 1 1 d . .
C30 C 0.3593(5) 0.2544(5) 0.5779(4) 0.0636(19) Uani 1 1 d . .
H30A H 0.3348 0.2257 0.6232 0.095 Uiso 1 1 calc R U
H30B H 0.4011 0.3266 0.6134 0.095 Uiso 1 1 calc R U
H30C H 0.4084 0.2190 0.5578 0.095 Uiso 1 1 calc R U
C3 C 0.2035(4) 0.1352(3) 0.7741(3) 0.0264(10) Uani 1 1 d . .
H3 H 0.1494 0.0718 0.7563 0.032 Uiso 1 1 calc R U
C6 C 0.3634(3) 0.3208(3) 0.8235(3) 0.0198(9) Uani 1 1 d . .
C31 C 0.1936(5) 0.1304(4) 0.4328(5) 0.0642(19) Uani 1 1 d . .
H31A H 0.1255 0.1210 0.3731 0.096 Uiso 1 1 calc R U
H31B H 0.1719 0.1029 0.4801 0.096 Uiso 1 1 calc R U
H31C H 0.2420 0.0948 0.4115 0.096 Uiso 1 1 calc R U
C11 C 0.7276(4) 0.6822(3) 0.9592(3) 0.0291(11) Uani 1 1 d . .
H11 H 0.7931 0.7046 1.0213 0.035 Uiso 1 1 calc R U
C5 C 0.3966(4) 0.2393(3) 0.8483(3) 0.0259(10) Uani 1 1 d . .
H5 H 0.4748 0.2470 0.8813 0.031 Uiso 1 1 calc R U
C12 C 0.7254(4) 0.7284(3) 0.8869(3) 0.0300(11) Uani 1 1 d . .
H12 H 0.7894 0.7815 0.8988 0.036 Uiso 1 1 calc R U
C23 C -0.0592(4) 0.6096(4) 0.1274(3) 0.0288(11) Uani 1 1 d . .
H23A H -0.0198 0.6701 0.1185 0.043 Uiso 1 1 calc R U
H23B H -0.1327 0.6143 0.1254 0.043 Uiso 1 1 calc R U
H23C H -0.0706 0.5492 0.0725 0.043 Uiso 1 1 calc R U
C25 C 0.3403(4) 0.8614(3) 0.5587(4) 0.0296(11) Uani 1 1 d . .
C15 C 0.4303(3) 0.5935(3) 0.6841(3) 0.0181(9) Uani 1 1 d . .
C19 C 0.2546(4) 0.5700(4) 0.1764(3) 0.0326(11) Uani 1 1 d . .
H19 H 0.2834 0.5683 0.1261 0.039 Uiso 1 1 calc R U
C18 C 0.3150(3) 0.5559(3) 0.2651(3) 0.0252(10) Uani 1 1 d . .
H18 H 0.3863 0.5455 0.2757 0.030 Uiso 1 1 calc R U
C26 C 0.3492(4) 0.8530(4) 0.4560(4) 0.0558(16) Uani 1 1 d . .
H26A H 0.2844 0.8669 0.4106 0.084 Uiso 1 1 calc R U
H26B H 0.3493 0.7844 0.4245 0.084 Uiso 1 1 calc R U
H26C H 0.4195 0.9023 0.4680 0.084 Uiso 1 1 calc R U
C33 C 0.4447(4) 0.8468(4) 0.6282(5) 0.071(2) Uani 1 1 d . .
H33A H 0.5118 0.8911 0.6287 0.106 Uiso 1 1 calc R U
H33B H 0.4427 0.7760 0.6041 0.106 Uiso 1 1 calc R U
H33C H 0.4480 0.8638 0.6971 0.106 Uiso 1 1 calc R U
H1 H 0.017(3) 0.641(3) 0.569(3) 0.001(10) Uiso 1 1 d . .
H2 H 0.100(4) 0.548(3) 0.706(4) 0.027(17) Uiso 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'
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'
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
O6 Dy1 O11 89.06(10) . .
O6 Dy1 O10 148.95(10) . 2_566
O11 Dy1 O10 74.07(10) . 2_566
O6 Dy1 O9 87.32(10) . 2_566
O11 Dy1 O9 78.17(10) . 2_566
O10 Dy1 O9 113.53(10) 2_566 2_566
O6 Dy1 O2 139.48(9) . 2_566
O11 Dy1 O2 124.17(9) . 2_566
O10 Dy1 O2 69.86(10) 2_566 2_566
O9 Dy1 O2 78.95(10) 2_566 2_566
O6 Dy1 O4 74.25(9) . .
O11 Dy1 O4 73.98(9) . .
O10 Dy1 O4 76.08(10) 2_566 .
O9 Dy1 O4 146.58(9) 2_566 .
O2 Dy1 O4 132.54(9) 2_566 .
O6 Dy1 O5 93.20(9) . .
O11 Dy1 O5 135.93(10) . .
O10 Dy1 O5 82.09(10) 2_566 .
O9 Dy1 O5 145.89(9) 2_566 .
O2 Dy1 O5 78.72(9) 2_566 .
O4 Dy1 O5 64.48(8) . .
O6 Dy1 O1 76.75(9) . 2_566
O11 Dy1 O1 147.58(10) . 2_566
O10 Dy1 O1 130.19(9) 2_566 2_566
O9 Dy1 O1 72.26(9) 2_566 2_566
O2 Dy1 O1 62.79(9) 2_566 2_566
O4 Dy1 O1 127.54(8) . 2_566
O5 Dy1 O1 74.69(9) . 2_566
O6 Dy1 Mn1 170.24(7) . 2_566
O11 Dy1 Mn1 100.26(7) . 2_566
O10 Dy1 Mn1 35.00(7) 2_566 2_566
O9 Dy1 Mn1 97.38(7) 2_566 2_566
O2 Dy1 Mn1 34.86(6) 2_566 2_566
O4 Dy1 Mn1 105.36(7) . 2_566
O5 Dy1 Mn1 78.10(7) . 2_566
O1 Dy1 Mn1 96.47(6) 2_566 2_566
O6 Dy1 Dy2 130.25(7) . 2_566
O11 Dy1 Dy2 41.19(7) . 2_566
O10 Dy1 Dy2 39.45(7) 2_566 2_566
O9 Dy1 Dy2 82.58(7) 2_566 2_566
O2 Dy1 Dy2 85.80(6) 2_566 2_566
O4 Dy1 Dy2 88.36(6) . 2_566
O5 Dy1 Dy2 120.94(7) . 2_566
O1 Dy1 Dy2 142.53(6) 2_566 2_566
Mn1 Dy1 Dy2 59.13(2) 2_566 2_566
O6 Dy1 Dy2 73.50(7) . .
O11 Dy1 Dy2 37.21(7) . .
O10 Dy1 Dy2 77.51(7) 2_566 .
O9 Dy1 Dy2 110.70(7) 2_566 .
O2 Dy1 Dy2 146.98(6) 2_566 .
O4 Dy1 Dy2 37.69(6) . .
O5 Dy1 Dy2 102.06(6) . .
O1 Dy1 Dy2 149.85(6) 2_566 .
Mn1 Dy1 Dy2 112.39(3) 2_566 .
Dy2 Dy1 Dy2 65.23(2) 2_566 .
O4 Dy2 O11 75.54(9) . .
O4 Dy2 O8 111.71(10) . .
O11 Dy2 O8 138.04(10) . .
O4 Dy2 O10 153.24(10) . .
O11 Dy2 O10 79.03(10) . .
O8 Dy2 O10 82.23(10) . .
O4 Dy2 O3 135.38(9) . .
O11 Dy2 O3 129.96(10) . .
O8 Dy2 O3 75.10(10) . .
O10 Dy2 O3 69.07(10) . .
O4 Dy2 O7 77.96(9) . .
O11 Dy2 O7 77.42(10) . .
O8 Dy2 O7 144.04(10) . .
O10 Dy2 O7 104.56(10) . .
O3 Dy2 O7 74.72(9) . .
O4 Dy2 O11 91.22(9) . 2_566
O11 Dy2 O11 67.68(12) . 2_566
O8 Dy2 O11 70.84(10) . 2_566
O10 Dy2 O11 71.32(10) . 2_566
O3 Dy2 O11 130.26(9) . 2_566
O7 Dy2 O11 145.04(9) . 2_566
O4 Dy2 N3 74.72(10) . .
O11 Dy2 N3 143.61(10) . .
O8 Dy2 N3 73.52(10) . .
O10 Dy2 N3 132.01(10) . .
O3 Dy2 N3 64.99(10) . .
O7 Dy2 N3 76.29(10) . .
O11 Dy2 N3 133.11(10) 2_566 .
O4 Dy2 Mn1 170.55(6) . .
O11 Dy2 Mn1 110.50(7) . .
O8 Dy2 Mn1 69.06(7) . .
O10 Dy2 Mn1 35.19(7) . .
O3 Dy2 Mn1 35.18(6) . .
O7 Dy2 Mn1 96.00(7) . .
O11 Dy2 Mn1 97.80(6) 2_566 .
N3 Dy2 Mn1 96.90(7) . .
O4 Dy2 Dy1 129.73(6) . 2_566
O11 Dy2 Dy1 85.59(7) . 2_566
O8 Dy2 Dy1 57.34(7) . 2_566
O10 Dy2 Dy1 38.78(7) . 2_566
O3 Dy2 Dy1 92.08(6) . 2_566
O7 Dy2 Dy1 142.54(7) . 2_566
O11 Dy2 Dy1 38.77(6) 2_566 2_566
N3 Dy2 Dy1 129.98(7) . 2_566
Mn1 Dy2 Dy1 59.089(18) . 2_566
O4 Dy2 Dy1 39.87(6) . .
O11 Dy2 Dy1 36.61(7) . .
O8 Dy2 Dy1 141.33(7) . .
O10 Dy2 Dy1 115.61(8) . .
O3 Dy2 Dy1 142.27(7) . .
O7 Dy2 Dy1 67.85(7) . .
O11 Dy2 Dy1 82.48(7) 2_566 .
N3 Dy2 Dy1 109.01(7) . .
Mn1 Dy2 Dy1 144.167(12) . .
Dy1 Dy2 Dy1 114.77(2) 2_566 .
O4 Dy2 Dy2 82.27(6) . 2_566
O11 Dy2 Dy2 34.54(7) . 2_566
O8 Dy2 Dy2 103.78(7) . 2_566
O10 Dy2 Dy2 72.02(7) . 2_566
O3 Dy2 Dy2 140.86(6) . 2_566
O7 Dy2 Dy2 111.94(7) . 2_566
O11 Dy2 Dy2 33.14(7) 2_566 2_566
N3 Dy2 Dy2 153.45(7) . 2_566
Mn1 Dy2 Dy2 106.864(14) . 2_566
Dy1 Dy2 Dy2 58.448(12) 2_566 2_566
Dy1 Dy2 Dy2 56.319(16) . 2_566
O2 Mn1 O3 116.48(11) . .
O2 Mn1 O10 78.92(11) . .
O3 Mn1 O10 78.73(11) . .
O2 Mn1 N1 83.52(11) . .
O3 Mn1 N1 84.28(11) . .
O10 Mn1 N1 146.75(12) . .
O2 Mn1 Cl1 114.99(8) . .
O3 Mn1 Cl1 128.48(9) . .
O10 Mn1 Cl1 109.36(9) . .
N1 Mn1 Cl1 103.61(9) . .
O2 Mn1 Dy1 39.71(7) . 2_566
O3 Mn1 Dy1 99.38(8) . 2_566
O10 Mn1 Dy1 39.22(8) . 2_566
N1 Mn1 Dy1 118.26(9) . 2_566
Cl1 Mn1 Dy1 119.01(4) . 2_566
O2 Mn1 Dy2 92.01(7) . .
O3 Mn1 Dy2 40.16(7) . .
O10 Mn1 Dy2 40.13(8) . .
N1 Mn1 Dy2 113.56(8) . .
Cl1 Mn1 Dy2 136.26(4) . .
Dy1 Mn1 Dy2 61.777(17) 2_566 .
Dy1 O11 Dy2 106.18(11) . .
Dy1 O11 Dy2 100.04(10) . 2_566
Dy2 O11 Dy2 112.32(12) . 2_566
Dy1 O11 H1 113(3) . .
Dy2 O11 H1 108(3) . .
Dy2 O11 H1 116(3) 2_566 .
C22 O4 Dy2 135.5(2) . .
C22 O4 Dy1 118.6(2) . .
Dy2 O4 Dy1 102.44(9) . .
C28 O9 Dy1 113.3(2) . 2_566
O2 C7 C2 117.0(4) . .
O2 C7 C6 124.2(4) . .
C2 C7 C6 118.8(4) . .
C2 O1 C1 116.0(3) . .
C2 O1 Dy1 115.8(2) . 2_566
C1 O1 Dy1 124.2(2) . 2_566
C3 C2 O1 124.1(4) . .
C3 C2 C7 121.7(4) . .
O1 C2 C7 114.2(3) . .
C9 C10 C11 119.4(4) . .
C9 C10 H10 120.3 . .
C11 C10 H10 120.3 . .
C24 O7 Dy2 132.0(3) . .
C7 O2 Mn1 129.5(2) . .
C7 O2 Dy1 124.9(2) . 2_566
Mn1 O2 Dy1 105.44(10) . 2_566
C21 O5 C23 115.7(3) . .
C21 O5 Dy1 117.6(2) . .
C23 O5 Dy1 125.7(2) . .
Mn1 O10 Dy1 105.78(12) . 2_566
Mn1 O10 Dy2 104.68(12) . .
Dy1 O10 Dy2 101.78(12) 2_566 .
Mn1 O10 H2 108(4) . .
Dy1 O10 H2 108(4) 2_566 .
Dy2 O10 H2 126(4) . .
C24 O6 Dy1 132.2(3) . .
C15 N2 N3 111.7(3) . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N1 C8 C6 126.5(4) . .
N1 C8 H8 116.8 . .
C6 C8 H8 116.8 . .
C16 N3 N2 111.4(3) . .
C16 N3 Dy2 130.7(3) . .
N2 N3 Dy2 117.5(2) . .
C28 O8 Dy2 150.1(3) . .
O1 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C15 O3 Mn1 125.0(2) . .
C15 O3 Dy2 118.7(2) . .
Mn1 O3 Dy2 104.66(10) . .
C32 C29 C30 108.8(4) . .
C32 C29 C31 111.0(4) . .
C30 C29 C31 108.4(4) . .
C32 C29 C28 111.0(3) . .
C30 C29 C28 106.6(3) . .
C31 C29 C28 111.0(4) . .
O4 C22 C17 125.3(3) . .
O4 C22 C21 118.5(3) . .
C17 C22 C21 116.2(3) . .
C22 C17 C18 119.7(4) . .
C22 C17 C16 125.1(4) . .
C18 C17 C16 114.9(4) . .
O8 C28 O9 122.6(4) . .
O8 C28 C29 119.1(3) . .
O9 C28 C29 118.3(3) . .
C20 C21 O5 122.4(4) . .
C20 C21 C22 123.5(4) . .
O5 C21 C22 114.1(3) . .
C13 C14 C9 118.7(4) . .
C13 C14 C15 119.3(4) . .
C9 C14 C15 122.0(4) . .
C5 C4 C3 120.7(4) . .
C5 C4 H4 119.7 . .
C3 C4 H4 119.7 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C12 C13 C14 121.4(4) . .
C12 C13 H13 119.3 . .
C14 C13 H13 119.3 . .
O7 C24 O6 124.2(4) . .
O7 C24 C25 118.8(4) . .
O6 C24 C25 117.0(4) . .
N3 C16 C17 125.7(4) . .
N3 C16 H16 117.2 . .
C17 C16 H16 117.2 . .
C10 C9 C14 120.4(4) . .
C10 C9 N1 121.8(4) . .
C14 C9 N1 117.9(3) . .
C21 C20 C19 119.1(4) . .
C21 C20 H20 120.5 . .
C19 C20 H20 120.5 . .
C8 N1 C9 119.1(3) . .
C8 N1 Mn1 126.4(3) . .
C9 N1 Mn1 113.8(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C2 C3 C4 118.7(4) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C7 C6 C5 118.8(4) . .
C7 C6 C8 124.4(4) . .
C5 C6 C8 116.7(4) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C12 C11 C10 120.7(4) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C4 C5 C6 121.3(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C13 C12 C11 119.3(4) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
O5 C23 H23A 109.5 . .
O5 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
O5 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C33 C25 C27 112.7(4) . .
C33 C25 C24 111.3(4) . .
C27 C25 C24 108.7(4) . .
C33 C25 C26 107.7(4) . .
C27 C25 C26 107.9(4) . .
C24 C25 C26 108.3(4) . .
N2 C15 O3 125.8(4) . .
N2 C15 C14 117.0(3) . .
O3 C15 C14 117.1(3) . .
C18 C19 C20 119.5(4) . .
C18 C19 H19 120.3 . .
C20 C19 H19 120.3 . .
C19 C18 C17 121.9(4) . .
C19 C18 H18 119.0 . .
C17 C18 H18 119.0 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C33 H33A 109.5 . .
C25 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C25 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Dy1 O6 2.271(3) .
Dy1 O11 2.310(3) .
Dy1 O10 2.323(3) 2_566
Dy1 O9 2.331(3) 2_566
Dy1 O2 2.344(3) 2_566
Dy1 O4 2.441(3) .
Dy1 O5 2.475(3) .
Dy1 O1 2.589(3) 2_566
Dy1 Mn1 3.5362(11) 2_566
Dy1 Dy2 3.6316(9) 2_566
Dy1 Dy2 3.7189(8) .
Dy2 O4 2.328(3) .
Dy2 O11 2.342(3) .
Dy2 O8 2.343(3) .
Dy2 O10 2.357(3) .
Dy2 O3 2.358(3) .
Dy2 O7 2.374(3) .
Dy2 O11 2.429(3) 2_566
Dy2 N3 2.466(3) .
Dy2 Mn1 3.5378(13) .
Dy2 Dy1 3.6316(9) 2_566
Dy2 Dy2 3.9627(16) 2_566
Mn1 O2 2.097(3) .
Mn1 O3 2.107(3) .
Mn1 O10 2.108(3) .
Mn1 N1 2.187(3) .
Mn1 Cl1 2.3438(14) .
Mn1 Dy1 3.5362(11) 2_566
O11 Dy2 2.429(3) 2_566
O11 H1 0.79(4) .
O4 C22 1.325(4) .
O9 C28 1.272(5) .
O9 Dy1 2.331(3) 2_566
C7 O2 1.338(4) .
C7 C2 1.399(6) .
C7 C6 1.401(6) .
O1 C2 1.389(5) .
O1 C1 1.431(5) .
O1 Dy1 2.589(3) 2_566
C2 C3 1.377(6) .
C10 C9 1.387(5) .
C10 C11 1.392(6) .
C10 H10 0.9500 .
O7 C24 1.253(5) .
O2 Dy1 2.344(3) 2_566
O5 C21 1.397(5) .
O5 C23 1.434(4) .
O10 Dy1 2.323(3) 2_566
O10 H2 0.67(4) .
O6 C24 1.270(5) .
N2 C15 1.285(5) .
N2 N3 1.418(4) .
C32 C29 1.491(6) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C8 N1 1.289(5) .
C8 C6 1.433(6) .
C8 H8 0.9500 .
N3 C16 1.275(5) .
O8 C28 1.255(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
O3 C15 1.316(5) .
C29 C30 1.502(6) .
C29 C31 1.510(6) .
C29 C28 1.529(5) .
C22 C17 1.396(5) .
C22 C21 1.417(5) .
C17 C18 1.401(5) .
C17 C16 1.458(5) .
C21 C20 1.366(5) .
C14 C13 1.383(6) .
C14 C9 1.406(5) .
C14 C15 1.490(5) .
C4 C5 1.353(6) .
C4 C3 1.400(6) .
C4 H4 0.9500 .
C27 C25 1.515(6) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C13 C12 1.383(6) .
C13 H13 0.9500 .
C24 C25 1.529(6) .
C16 H16 0.9500 .
C9 N1 1.429(5) .
C20 C19 1.380(6) .
C20 H20 0.9500 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C3 H3 0.9500 .
C6 C5 1.405(6) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C11 C12 1.385(6) .
C11 H11 0.9500 .
C5 H5 0.9500 .
C12 H12 0.9500 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C25 C33 1.500(6) .
C25 C26 1.552(7) .
C19 C18 1.371(6) .
C19 H19 0.9500 .
C18 H18 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.000 0.000 814 200 ' '
