#------------------------------------------------------------------------------
#$Date: 2023-10-25 02:02:33 +0300 (Wed, 25 Oct 2023) $
#$Revision: 287099 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714303.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_7714303
loop_
_publ_author_name
'Kuang, Xiao-Man'
'Li, You-Hong'
'Yang, Meng'
'Dong, Wen'
'Leng, Ji-Dong'
_publ_section_title
;
 LnIII/MnII-LnIII complexes derived from salicylic azo dye ligand:
 synthesis, structures, magnetic and fluorescent properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02876C
_journal_year                    2023
_chemical_formula_moiety         'C54 H50 Dy2 Mn N36 O24, H12 Mn O6, 4(H2O)'
_chemical_formula_sum            'C54 H70 Dy2 Mn2 N36 O34'
_chemical_formula_weight         2202.34
_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
_audit_block_doi                 10.5517/ccdc.csd.cc26m253
_audit_creation_date             2019-08-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-13 deposited with the CCDC.	2023-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                112.2770(10)
_cell_angle_beta                 94.1640(10)
_cell_angle_gamma                108.0530(10)
_cell_formula_units_Z            1
_cell_length_a                   11.6378(2)
_cell_length_b                   13.8140(2)
_cell_length_c                   15.5581(2)
_cell_measurement_reflns_used    14764
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.5170
_cell_measurement_theta_min      3.1470
_cell_volume                     2148.59(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -13.00   0.50    0.15    --  -45.62  38.00  70.00   52
  2  ω    -69.00 -44.00   0.50    0.59    -- -102.00  61.00 120.00   50
  3  ω    -68.00 -43.00   0.50    0.59    -- -102.00  61.00  60.00   50
  4  ω   -100.00 -74.00   0.50    0.59    -- -102.00 125.00   0.00   52
  5  ω    -58.00 -32.00   0.50    0.59    -- -102.00 125.00   0.00   52
  6  ω    -80.00 -54.00   0.50    0.59    -- -102.00  77.00 -60.00   52
  7  ω    -96.00 -70.00   0.50    0.59    -- -102.00  77.00 -30.00   52
  8  ω    -24.00  30.00   0.50    0.15    --  -45.62  19.00 -90.00  108
  9  ω    -12.00  30.00   0.50    0.15    --  -45.62  19.00-150.00   84
 10  ω    -27.00  27.00   0.50    0.15    --   45.62 -38.00 -84.00  108
 11  ω     80.00 108.00   0.50    0.59    --  106.06 -94.00-180.00   56
 12  ω     64.00 117.00   0.50    0.59    --  106.06-125.00-180.00  106
 13  ω     54.00 114.00   0.50    0.59    --  106.06-125.00-150.00  120
 14  ω     37.00  67.00   0.50    0.59    --  106.06 -61.00   0.00   60
 15  ω     40.00  90.00   0.50    0.59    --  106.06 -94.00  60.00  100
 16  ω     59.00 117.00   0.50    0.59    --  106.06-125.00   0.00  116
 17  ω     49.00 102.00   0.50    0.59    --  106.06 -94.00   0.00  106
 18  ω     34.00  72.00   0.50    0.59    --  106.06 -61.00 120.00   76
 19  ω     34.00  71.00   0.50    0.59    --  106.06 -61.00  60.00   74
 20  ω     33.00  72.00   0.50    0.59    --  106.06 -61.00  90.00   78
 21  ω     43.00  92.00   0.50    0.15    --   45.62-125.00 150.00   98
 22  ω     33.00  67.00   0.50    0.59    --  106.06 -61.00 -60.00   68
 23  ω     40.00  73.00   0.50    0.59    --  106.06 -61.00-150.00   66
 24  ω     94.00 175.00   0.50    0.59    --  106.06  45.00   0.00  162
 25  ω    100.00 175.00   0.50    0.59    --  106.06  38.00  70.00  150
 26  ω     80.00 178.00   0.50    0.59    --  106.06 125.00  60.00  196
 27  ω     33.00  98.00   0.50    0.15    --   45.62  38.00  70.00  130
 28  ω    -18.00  69.00   0.50    0.15    --   45.62 -77.00  60.00  174
 29  ω    -90.00 -47.00   0.50    0.59    -- -102.00  77.00-120.00   86
 30  ω   -113.00 -37.00   0.50    0.59    -- -102.00 125.00-150.00  152
 31  ω   -118.00 -32.00   0.50    0.15    --  -45.62 -38.00 -84.00  172
 32  ω   -117.00 -80.00   0.50    0.59    -- -102.00 125.00  90.00   74
 33  ω   -174.00 -87.00   0.50    0.59    -- -102.00 -38.00 -84.00  174
 34  ω   -123.00 -80.00   0.50    0.59    -- -102.00 -77.00   0.00   86
 35  ω   -110.00 -85.00   0.50    0.15    --  -45.62-125.00   0.00   50
 36  ω   -163.00-136.00   0.50    0.59    -- -102.00 -77.00   0.00   54
 37  ω   -172.00-146.00   0.50    0.59    -- -102.00 -30.00-150.00   52
 38  ω   -126.00 -98.00   0.50    0.59    -- -102.00 -30.00-150.00   56
 39  ω   -166.00 -87.00   0.50    0.59    -- -102.00 -45.00-180.00  158
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0228634000
_diffrn_orient_matrix_UB_12      0.0692791000
_diffrn_orient_matrix_UB_13      -0.0525156000
_diffrn_orient_matrix_UB_21      -0.1369669000
_diffrn_orient_matrix_UB_22      -0.0364296000
_diffrn_orient_matrix_UB_23      0.0068312000
_diffrn_orient_matrix_UB_31      0.0324266000
_diffrn_orient_matrix_UB_32      0.1031425000
_diffrn_orient_matrix_UB_33      0.0959506000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26284
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.045
_diffrn_reflns_theta_min         3.144
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.383
_exptl_absorpt_correction_T_max  0.141
_exptl_absorpt_correction_T_min  0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Tangerine
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         2.060
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         8628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0506
_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)+(0.1000P)²+8.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7901
_reflns_number_total             9088
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02876c2.cif
_cod_data_source_block           Mn-Dy
_cod_database_code               7714303
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O Co'
_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_max   1.00
_shelx_estimated_absorpt_t_min   0.52
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H13-N13
 0.9 with sigma of 0.01
3.a Free rotating group:
 O15(H15A,H15B), O16(H16A,H16B)
3.b Rotating group:
 O11(H11A,H11B), O17(H17A,H17B), O10(H10B,H10A), O13(H13B,H13A), O12(H12A,
 H12B), O14(H14A,H14B)
3.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C5(H5), C12(H12), C18(H18), C27(H27), C21(H21), C14(H14),
 C23(H23)
3.d Idealised Me refined as rotating group:
 C17(H17C,H17D,H17E), C8(H8A,H8B,H8C), C26(H26A,H26B,H26C)
;
_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 1.814
_oxdiff_exptl_absorpt_empirical_full_min 0.631
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.66914(2) 0.37034(2) 0.50557(2) 0.01832(11) Uani 1 1 d . . . . .
Mn1 Mn 1.0000 1.0000 1.0000 0.0329(3) Uani 1 2 d S T P . .
O2 O 0.7181(4) 0.4106(3) 0.6623(2) 0.0250(7) Uani 1 1 d . . . . .
O1 O 0.6470(3) 0.5441(3) 0.5923(2) 0.0231(7) Uani 1 1 d . . . . .
O5 O 0.6548(4) 0.4397(4) 0.3959(3) 0.0299(8) Uani 1 1 d . . . . .
O11 O 0.4592(4) 0.3394(3) 0.4748(3) 0.0283(8) Uani 1 1 d . . . . .
H11A H 0.4180 0.2770 0.4223 0.042 Uiso 1 1 d GR . . . .
H11B H 0.4459 0.3923 0.4607 0.042 Uiso 1 1 d GR . . . .
O8 O 0.8639(4) 0.4998(4) 0.5441(3) 0.0294(8) Uani 1 1 d . . . . .
O3 O 0.8384(4) 0.3972(3) 0.8040(3) 0.0322(9) Uani 1 1 d . . . . .
O6 O 0.6210(4) 0.5816(4) 0.3305(3) 0.0314(8) Uani 1 1 d . . . . .
O9 O 1.0159(4) 0.7065(4) 0.6420(3) 0.0341(9) Uani 1 1 d . . . . .
O4 O 0.6104(4) 0.2164(3) 0.3594(3) 0.0337(9) Uani 1 1 d . . . . .
O7 O 0.8062(4) 0.2762(4) 0.5026(3) 0.0387(10) Uani 1 1 d . . . . .
O17 O 0.8516(5) 0.9982(4) 1.0697(3) 0.0426(10) Uani 1 1 d . . . . .
H17A H 0.8232 1.0483 1.0678 0.064 Uiso 1 1 d GR . . . .
H17B H 0.8775 1.0194 1.1297 0.064 Uiso 1 1 d GR . . . .
O10 O 0.5616(5) 0.2115(4) 0.5270(3) 0.0428(11) Uani 1 1 d . . . . .
H10B H 0.5714 0.1994 0.5811 0.064 Uiso 1 1 d GR . . . .
H10A H 0.4998 0.1462 0.4836 0.064 Uiso 1 1 d GR . . . .
N6 N 0.9811(4) 0.8073(4) 0.9766(3) 0.0252(9) Uani 1 1 d . . . . .
N11 N 0.3432(4) 0.3296(4) 0.0069(3) 0.0287(9) Uani 1 1 d . . . . .
N12 N 0.3641(4) 0.2598(4) 0.0345(3) 0.0301(10) Uani 1 1 d . . . . .
N13 N 1.3344(5) 0.5720(5) 0.9906(4) 0.0334(11) Uani 1 1 d D . . . .
N5 N 1.0431(5) 0.7987(4) 1.0422(3) 0.0275(9) Uani 1 1 d . . . . .
N18 N 1.2112(4) 0.5702(4) 0.8390(3) 0.0303(10) Uani 1 1 d . . . . .
N7 N 0.2050(5) 0.1648(4) -0.1370(3) 0.0343(11) Uani 1 1 d . . . . .
N1 N 1.1769(5) 0.9134(4) 1.1961(3) 0.0327(10) Uani 1 1 d . . . . .
N3 N 1.1871(5) 1.0788(4) 1.2084(4) 0.0356(11) Uani 1 1 d . . . . .
N4 N 1.1132(5) 1.0036(4) 1.1235(3) 0.0314(10) Uani 1 1 d . . . . .
N17 N 1.2660(5) 0.6690(4) 0.9049(3) 0.0303(10) Uani 1 1 d . . . . .
N2 N 1.2253(5) 1.0250(4) 1.2513(3) 0.0336(11) Uani 1 1 d . . . . .
N8 N 0.1385(5) 0.1602(5) -0.2137(4) 0.0360(11) Uani 1 1 d . . . . .
N14 N 1.3984(5) 0.6028(5) 1.0785(4) 0.0370(11) Uani 1 1 d . . . . .
N15 N 1.4303(5) 0.7112(5) 1.1214(4) 0.0381(12) Uani 1 1 d . . . . .
N16 N 1.3882(5) 0.7521(5) 1.0625(4) 0.0365(11) Uani 1 1 d . . . . .
N10 N 0.2357(5) 0.3371(4) -0.1236(4) 0.0344(11) Uani 1 1 d . . . . .
C2 C 0.9146(5) 0.7040(4) 0.8987(4) 0.0253(10) Uani 1 1 d . . . . .
N9 N 0.1560(5) 0.2606(5) -0.2074(4) 0.0379(12) Uani 1 1 d . . . . .
C6 C 0.7758(5) 0.5026(4) 0.7350(4) 0.0236(10) Uani 1 1 d . . . . .
C4 C 0.7782(5) 0.6096(4) 0.7438(4) 0.0230(10) Uani 1 1 d . . . . .
C7 C 0.8456(5) 0.5014(5) 0.8164(4) 0.0260(11) Uani 1 1 d . . . . .
C9 C 0.9138(5) 0.5994(5) 0.8942(4) 0.0259(11) Uani 1 1 d . . . . .
H9 H 0.9599 0.5972 0.9443 0.031 Uiso 1 1 calc R . . . .
C3 C 0.8457(5) 0.7085(4) 0.8251(4) 0.0235(10) Uani 1 1 d . . . . .
H3 H 0.8442 0.7772 0.8295 0.028 Uiso 1 1 calc R . . . .
C13 C 0.5351(5) 0.2796(5) 0.2515(4) 0.0295(11) Uani 1 1 d . . . . .
C11 C 0.4402(5) 0.3098(5) 0.1257(4) 0.0284(11) Uani 1 1 d . . . . .
C10 C 0.2627(5) 0.2747(5) -0.0836(4) 0.0297(11) Uani 1 1 d . . . . .
C5 C 0.7063(5) 0.6199(4) 0.6707(4) 0.0223(10) Uani 1 1 d . . . . .
H5 H 0.7043 0.6909 0.6840 0.027 Uiso 1 1 calc R . . . .
C20 C 1.1388(5) 0.5602(5) 0.7599(4) 0.0300(11) Uani 1 1 d . . . . .
C1 C 1.1100(5) 0.9040(5) 1.1184(4) 0.0283(11) Uani 1 1 d . . . . .
C12 C 0.4629(5) 0.2380(5) 0.1598(4) 0.0290(11) Uani 1 1 d . . . . .
H12 H 0.4302 0.1610 0.1219 0.035 Uiso 1 1 calc R . . . .
C15 C 0.5890(5) 0.3966(5) 0.3106(4) 0.0272(11) Uani 1 1 d . . . . .
C18 C 0.4940(5) 0.4284(5) 0.1823(4) 0.0281(11) Uani 1 1 d . . . . .
H18 H 0.4800 0.4772 0.1586 0.034 Uiso 1 1 calc R . . . .
C22 C 0.9786(6) 0.4278(5) 0.6205(4) 0.0337(12) Uani 1 1 d . . . . .
C25 C 1.0393(5) 0.6295(5) 0.6663(4) 0.0294(11) Uani 1 1 d . . . . .
C16 C 0.5656(5) 0.4701(5) 0.2704(4) 0.0269(11) Uani 1 1 d . . . . .
C27 C 1.1250(5) 0.6511(5) 0.7426(4) 0.0281(11) Uani 1 1 d . . . . .
H27 H 1.1743 0.7248 0.7834 0.034 Uiso 1 1 calc R . . . .
C21 C 1.0703(6) 0.4505(5) 0.6959(4) 0.0337(13) Uani 1 1 d . . . . .
H21 H 1.0856 0.3915 0.7031 0.040 Uiso 1 1 calc R . . . .
C24 C 0.9541(5) 0.5144(5) 0.6051(4) 0.0270(11) Uani 1 1 d . . . . .
C19 C 1.3299(5) 0.6628(5) 0.9829(4) 0.0301(12) Uani 1 1 d . . . . .
C17 C 0.5882(6) 0.6581(5) 0.3011(4) 0.0328(12) Uani 1 1 d . . . . .
H17C H 0.6174 0.6559 0.2446 0.049 Uiso 1 1 calc GR . . . .
H17D H 0.6253 0.7329 0.3508 0.049 Uiso 1 1 calc GR . . . .
H17E H 0.4998 0.6366 0.2884 0.049 Uiso 1 1 calc GR . . . .
C14 C 0.5530(6) 0.1983(5) 0.2811(4) 0.0335(12) Uani 1 1 d . . . . .
H14 H 0.5179 0.1237 0.2368 0.040 Uiso 1 1 calc R . . . .
C8 C 0.9107(7) 0.3890(6) 0.8780(5) 0.0399(14) Uani 1 1 d . . . . .
H8A H 0.8971 0.3114 0.8619 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.8864 0.4207 0.9369 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.9969 0.4294 0.8847 0.060 Uiso 1 1 calc GR . . . .
C23 C 0.9050(6) 0.3118(6) 0.5585(4) 0.0389(14) Uani 1 1 d . . . . .
H23 H 0.9360 0.2584 0.5614 0.047 Uiso 1 1 calc R . . . .
C26 C 1.0951(7) 0.8211(6) 0.6980(5) 0.0428(15) Uani 1 1 d . . . . .
H26A H 1.0739 0.8682 0.6725 0.064 Uiso 1 1 calc GR . . . .
H26B H 1.1796 0.8287 0.6965 0.064 Uiso 1 1 calc GR . . . .
H26C H 1.0848 0.8434 0.7625 0.064 Uiso 1 1 calc GR . . . .
Mn2 Mn 1.0000 1.0000 0.5000 0.0308(3) Uani 1 2 d S T P . .
O13 O 1.1055(4) 1.1783(4) 0.5827(3) 0.0375(9) Uani 1 1 d . . . . .
H13B H 1.0658 1.2084 0.6235 0.056 Uiso 1 1 d GR . . . .
H13A H 1.1112 1.2133 0.5464 0.056 Uiso 1 1 d GR . . . .
O12 O 0.9786(4) 0.9830(4) 0.6296(3) 0.0393(10) Uani 1 1 d . . . . .
H12A H 0.9048 0.9806 0.6408 0.059 Uiso 1 1 d GR . . . .
H12B H 1.0287 1.0433 0.6792 0.059 Uiso 1 1 d GR . . . .
O14 O 0.8240(4) 1.0290(4) 0.4956(4) 0.0441(11) Uani 1 1 d . . . . .
H14A H 0.8059 1.0409 0.4456 0.066 Uiso 1 1 d GR . . . .
H14B H 0.8307 1.0919 0.5434 0.066 Uiso 1 1 d GR . . . .
O15 O 1.1835(4) 1.3186(3) 0.5013(3) 0.0318(8) Uani 1 1 d . . . . .
H15A H 1.2201 1.3729 0.5553 0.048 Uiso 1 1 d G . . . .
H15B H 1.1261 1.3315 0.4760 0.048 Uiso 1 1 d G . . . .
O16 O 1.3305(8) 1.1222(6) 1.4440(5) 0.080(2) Uani 1 1 d . . . . .
H16A H 1.2940 1.0765 1.3869 0.120 Uiso 1 1 d G . . . .
H16B H 1.2969 1.0893 1.4772 0.120 Uiso 1 1 d G . . . .
H13 H 1.300(7) 0.499(2) 0.950(5) 0.05(2) Uiso 1 1 d D . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -9.8046 9.8477 '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
_geom_angle_publ_flag
O2 Dy1 O1 72.87(12) . . ?
O2 Dy1 O5 146.30(14) . . ?
O2 Dy1 O11 104.84(14) . . ?
O2 Dy1 O8 80.67(14) . . ?
O2 Dy1 O4 138.92(14) . . ?
O2 Dy1 O7 79.62(14) . . ?
O2 Dy1 O10 71.81(14) . . ?
O5 Dy1 O1 76.14(13) . . ?
O5 Dy1 O11 77.89(14) . . ?
O5 Dy1 O8 79.29(14) . . ?
O5 Dy1 O4 74.71(15) . . ?
O5 Dy1 O7 119.28(15) . . ?
O5 Dy1 O10 137.58(16) . . ?
O11 Dy1 O1 72.85(13) . . ?
O11 Dy1 O7 141.94(16) . . ?
O8 Dy1 O1 76.03(13) . . ?
O8 Dy1 O11 144.90(14) . . ?
O8 Dy1 O4 117.27(15) . . ?
O8 Dy1 O7 73.00(16) . . ?
O8 Dy1 O10 140.05(16) . . ?
O4 Dy1 O1 144.53(13) . . ?
O4 Dy1 O11 81.63(15) . . ?
O4 Dy1 O7 72.21(14) . . ?
O4 Dy1 O10 72.04(16) . . ?
O7 Dy1 O1 141.27(14) . . ?
O10 Dy1 O1 120.41(15) . . ?
O10 Dy1 O11 71.91(16) . . ?
O10 Dy1 O7 73.97(18) . . ?
O17 Mn1 O17 180.0(3) 2_777 . ?
O17 Mn1 N6 86.56(16) 2_777 . ?
O17 Mn1 N6 93.44(16) . . ?
O17 Mn1 N6 86.56(16) . 2_777 ?
O17 Mn1 N6 93.44(16) 2_777 2_777 ?
O17 Mn1 N4 89.74(19) 2_777 . ?
O17 Mn1 N4 89.74(19) . 2_777 ?
O17 Mn1 N4 90.26(19) 2_777 2_777 ?
O17 Mn1 N4 90.26(19) . . ?
N6 Mn1 N6 180.0 2_777 . ?
N4 Mn1 N6 110.99(16) 2_777 . ?
N4 Mn1 N6 110.99(16) . 2_777 ?
N4 Mn1 N6 69.01(16) 2_777 2_777 ?
N4 Mn1 N6 69.01(16) . . ?
N4 Mn1 N4 180.0 . 2_777 ?
C6 O2 Dy1 131.9(3) . . ?
C5 O1 Dy1 129.5(3) . . ?
C15 O5 Dy1 133.1(4) . . ?
Dy1 O11 H11A 111.6 . . ?
Dy1 O11 H11B 111.4 . . ?
H11A O11 H11B 102.4 . . ?
C24 O8 Dy1 125.8(4) . . ?
C7 O3 C8 117.0(5) . . ?
C16 O6 C17 116.1(4) . . ?
C25 O9 C26 116.2(5) . . ?
C14 O4 Dy1 131.3(4) . . ?
C23 O7 Dy1 126.7(4) . . ?
Mn1 O17 H17A 110.3 . . ?
Mn1 O17 H17B 110.2 . . ?
H17A O17 H17B 103.7 . . ?
Dy1 O10 H10B 127.7 . . ?
Dy1 O10 H10A 128.0 . . ?
H10B O10 H10A 104.3 . . ?
N5 N6 Mn1 116.8(3) . . ?
N5 N6 C2 113.7(5) . . ?
C2 N6 Mn1 129.5(3) . . ?
N12 N11 C10 111.6(5) . . ?
N11 N12 C11 114.0(5) . . ?
N14 N13 H13 120(5) . . ?
C19 N13 N14 108.7(5) . . ?
C19 N13 H13 131(5) . . ?
N6 N5 C1 112.2(5) . . ?
N17 N18 C20 116.8(5) . . ?
C10 N7 N8 103.5(5) . . ?
C1 N1 N2 104.1(5) . . ?
N2 N3 N4 108.9(5) . . ?
N3 N4 Mn1 139.1(4) . . ?
C1 N4 Mn1 116.1(4) . . ?
C1 N4 N3 104.8(5) . . ?
N18 N17 C19 109.2(5) . . ?
N3 N2 N1 110.1(5) . . ?
N9 N8 N7 111.0(5) . . ?
N15 N14 N13 105.7(5) . . ?
N14 N15 N16 111.0(5) . . ?
C19 N16 N15 104.5(5) . . ?
C10 N10 N9 104.1(5) . . ?
N6 C2 C9 123.5(5) . . ?
C3 C2 N6 116.0(5) . . ?
C3 C2 C9 120.4(5) . . ?
N8 N9 N10 108.7(5) . . ?
O2 C6 C4 124.6(5) . . ?
O2 C6 C7 119.2(5) . . ?
C4 C6 C7 116.2(5) . . ?
C6 C4 C5 120.9(5) . . ?
C3 C4 C6 121.9(5) . . ?
C3 C4 C5 117.1(5) . . ?
O3 C7 C6 113.3(5) . . ?
O3 C7 C9 125.7(5) . . ?
C9 C7 C6 120.9(5) . . ?
C2 C9 H9 119.8 . . ?
C7 C9 C2 120.5(5) . . ?
C7 C9 H9 119.8 . . ?
C2 C3 C4 119.9(5) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C12 C13 C15 121.4(5) . . ?
C12 C13 C14 116.6(5) . . ?
C15 C13 C14 122.0(5) . . ?
N12 C11 C18 123.9(5) . . ?
C12 C11 N12 116.3(5) . . ?
C12 C11 C18 119.8(5) . . ?
N7 C10 N11 128.7(5) . . ?
N10 C10 N11 118.6(5) . . ?
N10 C10 N7 112.7(5) . . ?
O1 C5 C4 126.6(5) . . ?
O1 C5 H5 116.7 . . ?
C4 C5 H5 116.7 . . ?
N18 C20 C27 125.9(6) . . ?
N18 C20 C21 114.3(5) . . ?
C21 C20 C27 119.7(5) . . ?
N1 C1 N5 121.9(5) . . ?
N1 C1 N4 112.2(5) . . ?
N4 C1 N5 125.9(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 C13 120.6(5) . . ?
C11 C12 H12 119.7 . . ?
O5 C15 C13 124.2(5) . . ?
O5 C15 C16 119.7(5) . . ?
C13 C15 C16 116.1(5) . . ?
C11 C18 H18 119.8 . . ?
C16 C18 C11 120.3(5) . . ?
C16 C18 H18 119.8 . . ?
C21 C22 C24 121.9(6) . . ?
C21 C22 C23 118.4(6) . . ?
C24 C22 C23 119.6(5) . . ?
O9 C25 C27 126.3(6) . . ?
O9 C25 C24 112.6(5) . . ?
C27 C25 C24 120.9(5) . . ?
O6 C16 C15 113.2(5) . . ?
C18 C16 O6 125.1(5) . . ?
C18 C16 C15 121.6(5) . . ?
C20 C27 H27 120.0 . . ?
C25 C27 C20 120.1(6) . . ?
C25 C27 H27 120.0 . . ?
C20 C21 C22 120.4(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
O8 C24 C22 125.0(6) . . ?
O8 C24 C25 118.8(5) . . ?
C22 C24 C25 116.2(5) . . ?
N13 C19 N17 127.9(6) . . ?
N16 C19 N13 110.1(5) . . ?
N16 C19 N17 121.8(6) . . ?
O6 C17 H17C 109.5 . . ?
O6 C17 H17D 109.5 . . ?
O6 C17 H17E 109.5 . . ?
H17C C17 H17D 109.5 . . ?
H17C C17 H17E 109.5 . . ?
H17D C17 H17E 109.5 . . ?
O4 C14 C13 127.2(6) . . ?
O4 C14 H14 116.4 . . ?
C13 C14 H14 116.4 . . ?
O3 C8 H8A 109.5 . . ?
O3 C8 H8B 109.5 . . ?
O3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C23 C22 127.1(6) . . ?
O7 C23 H23 116.4 . . ?
C22 C23 H23 116.4 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O13 Mn2 O13 180.0 . 2_776 ?
O13 Mn2 O14 88.35(19) 2_776 . ?
O13 Mn2 O14 91.65(19) 2_776 2_776 ?
O13 Mn2 O14 91.65(19) . . ?
O13 Mn2 O14 88.35(19) . 2_776 ?
O12 Mn2 O13 90.82(17) 2_776 . ?
O12 Mn2 O13 89.18(17) 2_776 2_776 ?
O12 Mn2 O13 90.82(17) . 2_776 ?
O12 Mn2 O13 89.18(17) . . ?
O12 Mn2 O12 180.0 2_776 . ?
O12 Mn2 O14 91.80(18) 2_776 . ?
O12 Mn2 O14 88.20(18) . . ?
O12 Mn2 O14 88.20(18) 2_776 2_776 ?
O12 Mn2 O14 91.80(18) . 2_776 ?
O14 Mn2 O14 180.0 . 2_776 ?
Mn2 O13 H13B 110.5 . . ?
Mn2 O13 H13A 110.1 . . ?
H13B O13 H13A 103.6 . . ?
Mn2 O12 H12A 111.1 . . ?
Mn2 O12 H12B 111.2 . . ?
H12A O12 H12B 102.8 . . ?
Mn2 O14 H14A 110.8 . . ?
Mn2 O14 H14B 111.1 . . ?
H14A O14 H14B 103.0 . . ?
H15A O15 H15B 109.5 . . ?
H16A O16 H16B 104.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O2 2.270(3) . ?
Dy1 O1 2.372(3) . ?
Dy1 O5 2.270(4) . ?
Dy1 O11 2.326(4) . ?
Dy1 O8 2.274(4) . ?
Dy1 O4 2.317(4) . ?
Dy1 O7 2.343(4) . ?
Dy1 O10 2.325(4) . ?
Mn1 O17 2.103(5) . ?
Mn1 O17 2.103(5) 2_777 ?
Mn1 N6 2.481(5) 2_777 ?
Mn1 N6 2.481(5) . ?
Mn1 N4 2.224(5) . ?
Mn1 N4 2.224(5) 2_777 ?
O2 C6 1.271(7) . ?
O1 C5 1.234(6) . ?
O5 C15 1.294(7) . ?
O11 H11A 0.8912 . ?
O11 H11B 0.8904 . ?
O8 C24 1.274(7) . ?
O3 C7 1.351(6) . ?
O3 C8 1.437(7) . ?
O6 C16 1.367(7) . ?
O6 C17 1.436(7) . ?
O9 C25 1.348(7) . ?
O9 C26 1.431(8) . ?
O4 C14 1.242(7) . ?
O7 C23 1.225(8) . ?
O17 H17A 0.8641 . ?
O17 H17B 0.8640 . ?
O10 H10B 0.9239 . ?
O10 H10A 0.9234 . ?
N6 N5 1.271(7) . ?
N6 C2 1.405(7) . ?
N11 N12 1.271(7) . ?
N11 C10 1.412(7) . ?
N12 C11 1.404(7) . ?
N13 N14 1.349(7) . ?
N13 C19 1.321(9) . ?
N13 H13 0.900(11) . ?
N5 C1 1.408(7) . ?
N18 N17 1.275(7) . ?
N18 C20 1.377(7) . ?
N7 N8 1.344(7) . ?
N7 C10 1.332(8) . ?
N1 N2 1.349(7) . ?
N1 C1 1.328(7) . ?
N3 N4 1.343(7) . ?
N3 N2 1.316(7) . ?
N4 C1 1.338(7) . ?
N17 C19 1.422(7) . ?
N8 N9 1.301(8) . ?
N14 N15 1.300(8) . ?
N15 N16 1.377(8) . ?
N16 C19 1.310(8) . ?
N10 N9 1.359(7) . ?
N10 C10 1.332(8) . ?
C2 C9 1.417(8) . ?
C2 C3 1.382(8) . ?
C6 C4 1.423(7) . ?
C6 C7 1.463(8) . ?
C4 C3 1.401(7) . ?
C4 C5 1.440(7) . ?
C7 C9 1.371(8) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
C13 C12 1.406(8) . ?
C13 C15 1.419(9) . ?
C13 C14 1.427(8) . ?
C11 C12 1.370(8) . ?
C11 C18 1.429(9) . ?
C5 H5 0.9300 . ?
C20 C27 1.430(8) . ?
C20 C21 1.384(9) . ?
C12 H12 0.9300 . ?
C15 C16 1.457(8) . ?
C18 H18 0.9300 . ?
C18 C16 1.358(8) . ?
C22 C21 1.394(8) . ?
C22 C24 1.410(8) . ?
C22 C23 1.445(10) . ?
C25 C27 1.368(8) . ?
C25 C24 1.468(9) . ?
C27 H27 0.9300 . ?
C21 H21 0.9300 . ?
C17 H17C 0.9600 . ?
C17 H17D 0.9600 . ?
C17 H17E 0.9600 . ?
C14 H14 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C23 H23 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Mn2 O13 2.173(4) 2_776 ?
Mn2 O13 2.173(4) . ?
Mn2 O12 2.140(4) 2_776 ?
Mn2 O12 2.140(4) . ?
Mn2 O14 2.206(4) . ?
Mn2 O14 2.206(4) 2_776 ?
O13 H13B 0.8663 . ?
O13 H13A 0.8659 . ?
O12 H12A 0.8809 . ?
O12 H12B 0.8805 . ?
O14 H14A 0.8780 . ?
O14 H14B 0.8786 . ?
O15 H15A 0.8498 . ?
O15 H15B 0.8497 . ?
O16 H16A 0.8502 . ?
O16 H16B 0.8502 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O2 C6 C4 29.6(7) . . . . ?
Dy1 O2 C6 C7 -150.4(4) . . . . ?
Dy1 O1 C5 C4 -21.2(7) . . . . ?
Dy1 O5 C15 C13 -21.6(8) . . . . ?
Dy1 O5 C15 C16 157.6(4) . . . . ?
Dy1 O8 C24 C22 37.7(7) . . . . ?
Dy1 O8 C24 C25 -141.1(4) . . . . ?
Dy1 O4 C14 C13 18.7(10) . . . . ?
Dy1 O7 C23 C22 -20.1(10) . . . . ?
Mn1 N6 N5 C1 1.3(6) . . . . ?
Mn1 N6 C2 C9 178.8(4) . . . . ?
Mn1 N6 C2 C3 -2.4(7) . . . . ?
Mn1 N4 C1 N5 0.7(8) . . . . ?
Mn1 N4 C1 N1 -178.1(4) . . . . ?
O2 C6 C4 C3 -178.6(5) . . . . ?
O2 C6 C4 C5 4.2(8) . . . . ?
O2 C6 C7 O3 -0.8(7) . . . . ?
O2 C6 C7 C9 176.8(5) . . . . ?
O5 C15 C16 O6 1.2(7) . . . . ?
O5 C15 C16 C18 -178.0(5) . . . . ?
O3 C7 C9 C2 179.5(5) . . . . ?
O9 C25 C27 C20 179.5(5) . . . . ?
O9 C25 C24 O8 -6.2(7) . . . . ?
O9 C25 C24 C22 174.9(5) . . . . ?
N6 N5 C1 N1 177.3(5) . . . . ?
N6 N5 C1 N4 -1.4(8) . . . . ?
N6 C2 C9 C7 179.2(5) . . . . ?
N6 C2 C3 C4 178.9(5) . . . . ?
N11 N12 C11 C12 178.4(5) . . . . ?
N11 N12 C11 C18 -2.1(8) . . . . ?
N12 N11 C10 N7 3.8(8) . . . . ?
N12 N11 C10 N10 -177.6(5) . . . . ?
N12 C11 C12 C13 -178.2(5) . . . . ?
N12 C11 C18 C16 179.2(5) . . . . ?
N13 N14 N15 N16 -0.1(7) . . . . ?
N5 N6 C2 C9 1.4(7) . . . . ?
N5 N6 C2 C3 -179.9(5) . . . . ?
N18 N17 C19 N13 -0.6(8) . . . . ?
N18 N17 C19 N16 -175.9(5) . . . . ?
N18 C20 C27 C25 -172.5(5) . . . . ?
N18 C20 C21 C22 169.7(5) . . . . ?
N7 N8 N9 N10 -0.7(7) . . . . ?
N3 N4 C1 N5 179.5(6) . . . . ?
N3 N4 C1 N1 0.7(7) . . . . ?
N4 N3 N2 N1 -0.4(7) . . . . ?
N17 N18 C20 C27 3.7(8) . . . . ?
N17 N18 C20 C21 -172.9(5) . . . . ?
N2 N1 C1 N5 -179.7(5) . . . . ?
N2 N1 C1 N4 -0.9(7) . . . . ?
N2 N3 N4 Mn1 178.2(5) . . . . ?
N2 N3 N4 C1 -0.2(7) . . . . ?
N8 N7 C10 N11 178.3(5) . . . . ?
N8 N7 C10 N10 -0.4(7) . . . . ?
N14 N13 C19 N17 -176.0(5) . . . . ?
N14 N13 C19 N16 -0.2(7) . . . . ?
N14 N15 N16 C19 0.0(7) . . . . ?
N15 N16 C19 N13 0.2(7) . . . . ?
N15 N16 C19 N17 176.2(5) . . . . ?
C2 N6 N5 C1 179.1(5) . . . . ?
N9 N10 C10 N11 -178.9(5) . . . . ?
N9 N10 C10 N7 0.0(7) . . . . ?
C6 C4 C3 C2 1.3(8) . . . . ?
C6 C4 C5 O1 -7.2(8) . . . . ?
C6 C7 C9 C2 2.3(8) . . . . ?
C4 C6 C7 O3 179.3(4) . . . . ?
C4 C6 C7 C9 -3.1(7) . . . . ?
C7 C6 C4 C3 1.3(7) . . . . ?
C7 C6 C4 C5 -175.9(5) . . . . ?
C9 C2 C3 C4 -2.3(8) . . . . ?
C3 C2 C9 C7 0.5(8) . . . . ?
C3 C4 C5 O1 175.5(5) . . . . ?
C13 C15 C16 O6 -179.4(5) . . . . ?
C13 C15 C16 C18 1.3(8) . . . . ?
C11 C18 C16 O6 -179.7(5) . . . . ?
C11 C18 C16 C15 -0.6(8) . . . . ?
C10 N11 N12 C11 -177.8(4) . . . . ?
C10 N7 N8 N9 0.7(7) . . . . ?
C10 N10 N9 N8 0.5(7) . . . . ?
C5 C4 C3 C2 178.7(5) . . . . ?
C20 N18 N17 C19 176.5(5) . . . . ?
C1 N1 N2 N3 0.8(7) . . . . ?
C12 C13 C15 O5 179.0(5) . . . . ?
C12 C13 C15 C16 -0.3(8) . . . . ?
C12 C13 C14 O4 -178.0(6) . . . . ?
C12 C11 C18 C16 -1.3(8) . . . . ?
C15 C13 C12 C11 -1.5(8) . . . . ?
C15 C13 C14 O4 3.2(10) . . . . ?
C18 C11 C12 C13 2.3(8) . . . . ?
C27 C20 C21 C22 -7.0(9) . . . . ?
C27 C25 C24 O8 169.3(5) . . . . ?
C27 C25 C24 C22 -9.6(8) . . . . ?
C21 C20 C27 C25 3.9(8) . . . . ?
C21 C22 C24 O8 -172.3(5) . . . . ?
C21 C22 C24 C25 6.5(8) . . . . ?
C21 C22 C23 O7 163.6(7) . . . . ?
C24 C22 C21 C20 1.6(9) . . . . ?
C24 C22 C23 O7 -14.7(10) . . . . ?
C24 C25 C27 C20 4.6(8) . . . . ?
C19 N13 N14 N15 0.2(7) . . . . ?
C17 O6 C16 C15 -171.7(5) . . . . ?
C17 O6 C16 C18 7.5(8) . . . . ?
C14 C13 C12 C11 179.6(5) . . . . ?
C14 C13 C15 O5 -2.2(8) . . . . ?
C14 C13 C15 C16 178.5(5) . . . . ?
C8 O3 C7 C6 176.1(5) . . . . ?
C8 O3 C7 C9 -1.3(8) . . . . ?
C23 C22 C21 C20 -176.7(6) . . . . ?
C23 C22 C24 O8 5.9(9) . . . . ?
C23 C22 C24 C25 -175.2(5) . . . . ?
C26 O9 C25 C27 4.9(8) . . . . ?
C26 O9 C25 C24 -179.8(5) . . . . ?
