#------------------------------------------------------------------------------
#$Date: 2022-05-05 00:57:39 +0300 (Thu, 05 May 2022) $
#$Revision: 274895 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/00/7130055.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_7130055
loop_
_publ_author_name
'Liberka, Michal'
'Zychowicz, Mikolaj'
'Zychowicz, Wiktor'
'Chorazy, Szymon'
_publ_section_title
;
 Neutral dicyanidoferrate(II) metalloligands for the rational design of
 dysprosium(III) single-molecule magnets
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC02238A
_journal_year                    2022
_chemical_formula_moiety
'C112 H100 Dy2 Fe4 N28 O8, 4(C F3 O3 S), 2[CF3O3S], 5[CH4O]'
_chemical_formula_sum            'C123 H120 Dy2 F18 Fe4 N28 O31 S6'
_chemical_formula_weight         3569.22
_space_group_IT_number           56
_space_group_name_Hall           '-P 2ab 2ac'
_space_group_name_H-M_alt        'P c c n'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      56
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2022-04-30T19:17:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2022-04-30 deposited with the CCDC.	2022-05-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.8638(17)
_cell_length_b                   25.7523(18)
_cell_length_c                   13.9633(10)
_cell_measurement_reflns_used    66962
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.024
_cell_measurement_theta_min      2.383
_cell_measurement_wavelength     0.71073
_cell_volume                     7142.8(9)
_computing_cell_refinement       'SAINT (Bruker, 2021)'
_computing_data_collection       'APEX4 (Bruker, 2021)'
_computing_data_reduction        'SAINT (Bruker, 2021)'
_computing_molecular_graphics    'Mercury 2021.1.0 (Macrae, 2020)'
_computing_publication_material
'WinGX publication routines (Farrugia, 2012), Olex2 (Dolomonov, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.051
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            66959
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.383
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.622
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6389
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.858
_refine_diff_density_min         -1.892
_refine_diff_density_rms         0.1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     421
_refine_ls_number_reflns         6299
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0417P)²+19.4148P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0961
_refine_ls_wR_factor_ref         0.1035
_reflns_Friedel_coverage         0
_reflns_number_gt                4595
_reflns_number_total             6299
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02238a2.cif
_cod_data_source_block           compound_3
_cod_database_code               7130055
_smtbx_masks_special_details
;
A solvent mask was calculated and 476 electrons were 
found in a volume of 1458Å³ in 1 void per unit cell. 
This is consistent with the presence of 2[CF3O3S1] and 
5[CH4O] per Formula Unit which account for 472 electrons
per unit cell.

;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, 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_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 0.25 0.75 0.25746(2) 0.01587(10) Uani 1 2 d S T P . .
Fe1 Fe 0.44396(4) 0.68563(3) 0.50801(5) 0.02030(17) Uani 1 1 d . . . . .
S1A S 0.39221(9) 0.54531(6) 0.20336(10) 0.0378(4) Uani 1 1 d . . . . .
O1 O 0.27142(16) 0.82954(13) 0.3363(2) 0.0206(8) Uani 1 1 d . . . . .
O1S O 0.29841(18) 0.68239(13) 0.1578(2) 0.0223(8) Uani 1 1 d D . . . .
H1S H 0.3190(5) 0.6563(6) 0.1839(6) 0.025 Uiso 1 1 d DR U . . .
N3 N 0.3191(2) 0.86473(15) 0.3211(3) 0.0190(9) Uani 1 1 d . . . . .
N4 N 0.4126(2) 0.61360(15) 0.5075(3) 0.0236(10) Uani 1 1 d . . . . .
N1 N 0.3435(2) 0.72544(15) 0.3596(3) 0.0188(9) Uani 1 1 d . . . . .
F1A F 0.4069(2) 0.47033(14) 0.0799(3) 0.0689(13) Uani 1 1 d . . . . .
O2A O 0.4582(2) 0.53311(15) 0.2403(3) 0.0434(11) Uani 1 1 d . . . . .
N6 N 0.5108(2) 0.67494(16) 0.4045(3) 0.0222(10) Uani 1 1 d . . . . .
F2A F 0.4475(3) 0.54298(16) 0.0327(3) 0.0732(14) Uani 1 1 d . . . . .
N2 N 0.3421(2) 0.71203(16) 0.6647(3) 0.0228(10) Uani 1 1 d . . . . .
O3A O 0.3808(3) 0.60039(16) 0.1921(3) 0.0534(13) Uani 1 1 d . . . . .
N5 N 0.5114(2) 0.65553(16) 0.5978(3) 0.0234(10) Uani 1 1 d . . . . .
N7 N 0.4862(2) 0.75481(16) 0.5104(3) 0.0264(9) Uani 1 1 d . . . . .
O1A O 0.3371(2) 0.51645(18) 0.2434(3) 0.0495(12) Uani 1 1 d . . . . .
F3A F 0.3403(3) 0.53173(18) 0.0339(3) 0.0807(15) Uani 1 1 d . . . . .
C8 C 0.3568(3) 0.5952(2) 0.4646(4) 0.0270(13) Uani 1 1 d . . . . .
H8 H 0.3304 0.6182 0.4296 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3836(3) 0.8542(2) 0.3391(3) 0.0237(12) Uani 1 1 d . . . . .
H3 H 0.3963 0.821 0.3583 0.028 Uiso 1 1 calc R U . . .
C2 C 0.3814(3) 0.70141(19) 0.6070(4) 0.0212(12) Uani 1 1 d . . . . .
C1 C 0.3812(3) 0.70972(19) 0.4159(3) 0.0173(11) Uani 1 1 d . . . . .
C4 C 0.4315(3) 0.8927(2) 0.3292(4) 0.0325(14) Uani 1 1 d . . . . .
H4 H 0.4765 0.8857 0.3426 0.039 Uiso 1 1 calc R U . . .
C7 C 0.2997(3) 0.9119(2) 0.2904(4) 0.0289(13) Uani 1 1 d . . . . .
H7 H 0.2547 0.918 0.2762 0.035 Uiso 1 1 calc R U . . .
C1S C 0.2928(3) 0.6760(2) 0.0559(3) 0.0244(12) Uani 1 1 d . . . . .
H1SA H 0.2461 0.675 0.0381 0.037 Uiso 1 1 calc R U . . .
H1SB H 0.3141 0.6441 0.0372 0.037 Uiso 1 1 calc R U . . .
H1SC H 0.3145 0.7046 0.0242 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5090(3) 0.6036(2) 0.6044(4) 0.0268(13) Uani 1 1 d . . . . .
C12 C 0.4506(3) 0.5799(2) 0.5577(4) 0.0240(12) Uani 1 1 d . . . . .
C14 C 0.5575(3) 0.5758(2) 0.6554(4) 0.0343(14) Uani 1 1 d . . . . .
H14 H 0.5552 0.5398 0.6589 0.041 Uiso 1 1 calc R U . . .
C18 C 0.5195(3) 0.6318(2) 0.3522(4) 0.0314(14) Uani 1 1 d . . . . .
H18 H 0.4903 0.604 0.3616 0.038 Uiso 1 1 calc R U . . .
C6 C 0.3461(3) 0.9512(2) 0.2795(4) 0.0359(15) Uani 1 1 d . . . . .
H6 H 0.3327 0.9839 0.2589 0.043 Uiso 1 1 calc R U . . .
C5 C 0.4128(3) 0.9411(2) 0.2999(4) 0.0388(16) Uani 1 1 d . . . . .
H5 H 0.4449 0.9671 0.2937 0.047 Uiso 1 1 calc R U . . .
C22 C 0.5531(3) 0.7153(2) 0.3895(4) 0.0305(13) Uani 1 1 d . . . . .
C17 C 0.5616(3) 0.6813(2) 0.6430(4) 0.0312(13) Uani 1 1 d . . . . .
H17 H 0.5627 0.7174 0.64 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3372(3) 0.5441(2) 0.4702(4) 0.0368(15) Uani 1 1 d . . . . .
H9 H 0.2981 0.5328 0.44 0.044 Uiso 1 1 calc R U . . .
C27 C 0.4694(3) 0.7945(2) 0.5677(4) 0.0326(14) Uani 1 1 d . . . . .
H27 H 0.4334 0.7907 0.6098 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5384(3) 0.7608(2) 0.4493(4) 0.0295(14) Uani 1 1 d . . . . .
C10 C 0.3772(4) 0.5096(2) 0.5220(4) 0.0407(16) Uani 1 1 d . . . . .
H10 H 0.365 0.4748 0.5273 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4348(3) 0.5275(2) 0.5649(4) 0.0352(15) Uani 1 1 d . . . . .
H11 H 0.4628 0.505 0.5984 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6114(3) 0.6554(3) 0.6939(4) 0.0430(16) Uani 1 1 d . . . . .
H16 H 0.6462 0.6737 0.7232 0.052 Uiso 1 1 calc R U . . .
C15 C 0.6084(3) 0.6020(3) 0.7000(5) 0.0460(18) Uani 1 1 d . . . . .
H15 H 0.6409 0.584 0.7345 0.055 Uiso 1 1 calc R U . . .
C19 C 0.5697(3) 0.6269(3) 0.2855(5) 0.0457(17) Uani 1 1 d . . . . .
H19 H 0.575 0.5962 0.2513 0.055 Uiso 1 1 calc R U . . .
C1A C 0.3965(4) 0.5215(3) 0.0803(5) 0.053(2) Uani 1 1 d . . . . .
C21 C 0.6034(3) 0.7126(3) 0.3224(5) 0.0498(18) Uani 1 1 d . . . . .
H21 H 0.6316 0.741 0.3127 0.06 Uiso 1 1 calc R U . . .
C24 C 0.5745(4) 0.8066(3) 0.4463(5) 0.0489(18) Uani 1 1 d . . . . .
H24 H 0.6103 0.8104 0.404 0.059 Uiso 1 1 calc R U . . .
C26 C 0.5037(4) 0.8406(2) 0.5663(5) 0.0455(18) Uani 1 1 d . . . . .
H26 H 0.4905 0.8677 0.6062 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6122(4) 0.6683(3) 0.2697(5) 0.058(2) Uani 1 1 d . . . . .
H20 H 0.6462 0.6662 0.2241 0.07 Uiso 1 1 calc R U . . .
C25 C 0.5568(4) 0.8465(3) 0.5067(5) 0.063(2) Uani 1 1 d . . . . .
H25 H 0.5811 0.8774 0.5065 0.075 Uiso 1 1 calc R U . . .
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 0 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
O1 Dy1 O1 124.47(16) 2_565 . ?
O1 Dy1 N1 68.78(12) 2_565 . ?
O1 Dy1 N1 79.28(12) . . ?
O1 Dy1 N1 79.28(12) 2_565 2_565 ?
O1 Dy1 N1 68.78(12) . 2_565 ?
N1 Dy1 N1 107.97(19) . 2_565 ?
O1 Dy1 O1S 73.55(12) 2_565 . ?
O1 Dy1 O1S 144.80(12) . . ?
N1 Dy1 O1S 81.18(12) . . ?
N1 Dy1 O1S 145.82(12) 2_565 . ?
O1 Dy1 O1S 144.80(12) 2_565 2_565 ?
O1 Dy1 O1S 73.54(12) . 2_565 ?
N1 Dy1 O1S 145.82(12) . 2_565 ?
N1 Dy1 O1S 81.18(12) 2_565 2_565 ?
O1S Dy1 O1S 110.07(16) . 2_565 ?
O1 Dy1 N2 76.45(12) 2_565 8_655 ?
O1 Dy1 N2 136.71(13) . 8_655 ?
N1 Dy1 N2 141.26(13) . 8_655 ?
N1 Dy1 N2 80.97(14) 2_565 8_655 ?
O1S Dy1 N2 72.89(13) . 8_655 ?
O1S Dy1 N2 71.75(12) 2_565 8_655 ?
O1 Dy1 N2 136.71(13) 2_565 7_575 ?
O1 Dy1 N2 76.45(12) . 7_575 ?
N1 Dy1 N2 80.97(14) . 7_575 ?
N1 Dy1 N2 141.26(13) 2_565 7_575 ?
O1S Dy1 N2 71.76(12) . 7_575 ?
O1S Dy1 N2 72.89(13) 2_565 7_575 ?
N2 Dy1 N2 116.01(19) 8_655 7_575 ?
C1 Fe1 C2 89.6(2) . . ?
C1 Fe1 N4 95.6(2) . . ?
C2 Fe1 N4 89.82(19) . . ?
C1 Fe1 N7 89.74(19) . . ?
C2 Fe1 N7 94.2(2) . . ?
N4 Fe1 N7 173.34(18) . . ?
C1 Fe1 N6 89.50(19) . . ?
C2 Fe1 N6 175.6(2) . . ?
N4 Fe1 N6 94.54(17) . . ?
N7 Fe1 N6 81.53(17) . . ?
C1 Fe1 N5 175.39(19) . . ?
C2 Fe1 N5 93.73(19) . . ?
N4 Fe1 N5 81.25(18) . . ?
N7 Fe1 N5 93.16(18) . . ?
N6 Fe1 N5 87.38(17) . . ?
O1A S1A O3A 115.5(3) . . ?
O1A S1A O2A 116.1(3) . . ?
O3A S1A O2A 113.3(3) . . ?
O1A S1A C1A 103.2(3) . . ?
O3A S1A C1A 103.6(3) . . ?
O2A S1A C1A 102.7(3) . . ?
N3 O1 Dy1 130.2(3) . . ?
C1S O1S Dy1 128.3(3) . . ?
C1S O1S H1S 111.3 . . ?
Dy1 O1S H1S 120.1 . . ?
O1 N3 C3 121.1(4) . . ?
O1 N3 C7 117.6(4) . . ?
C3 N3 C7 121.3(5) . . ?
C8 N4 C12 117.8(4) . . ?
C8 N4 Fe1 126.7(4) . . ?
C12 N4 Fe1 115.5(4) . . ?
C1 N1 Dy1 170.0(4) . . ?
C18 N6 C22 118.2(5) . . ?
C18 N6 Fe1 126.8(4) . . ?
C22 N6 Fe1 115.0(4) . . ?
C2 N2 Dy1 166.0(4) . 7_576 ?
C13 N5 C17 118.9(5) . . ?
C13 N5 Fe1 114.0(4) . . ?
C17 N5 Fe1 126.7(4) . . ?
C27 N7 C23 118.7(5) . . ?
C27 N7 Fe1 126.5(4) . . ?
C23 N7 Fe1 114.8(3) . . ?
N4 C8 C9 123.0(5) . . ?
N4 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
N3 C3 C4 119.8(5) . . ?
N3 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
N2 C2 Fe1 177.5(5) . . ?
N1 C1 Fe1 178.5(5) . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
N3 C7 C6 120.5(6) . . ?
N3 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N5 C13 C14 121.4(6) . . ?
N5 C13 C12 114.4(5) . . ?
C14 C13 C12 124.1(5) . . ?
N4 C12 C11 122.5(5) . . ?
N4 C12 C13 114.0(5) . . ?
C11 C12 C13 123.5(5) . . ?
C15 C14 C13 119.4(6) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
N6 C18 C19 122.7(6) . . ?
N6 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C7 C6 C5 118.7(6) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C4 C5 C6 119.7(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N6 C22 C21 121.3(6) . . ?
N6 C22 C23 113.8(5) . . ?
C21 C22 C23 124.9(6) . . ?
N5 C17 C16 121.8(5) . . ?
N5 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C8 C9 C10 118.5(6) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
N7 C27 C26 122.0(6) . . ?
N7 C27 H27 119 . . ?
C26 C27 H27 119 . . ?
N7 C23 C24 121.0(5) . . ?
N7 C23 C22 114.8(5) . . ?
C24 C23 C22 124.2(6) . . ?
C11 C10 C9 119.2(5) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 119.0(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C15 C16 C17 118.7(6) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C18 C19 C20 118.9(6) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
F3A C1A F2A 108.4(6) . . ?
F3A C1A F1A 109.1(6) . . ?
F2A C1A F1A 107.0(6) . . ?
F3A C1A S1A 110.8(5) . . ?
F2A C1A S1A 111.4(5) . . ?
F1A C1A S1A 110.1(5) . . ?
C20 C21 C22 120.1(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C25 C24 C23 119.2(6) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C21 C20 C19 118.8(6) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C26 C25 C24 119.5(6) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
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 O1 2.364(3) 2_565 ?
Dy1 O1 2.364(3) . ?
Dy1 N1 2.427(4) . ?
Dy1 N1 2.427(4) 2_565 ?
Dy1 O1S 2.427(3) . ?
Dy1 O1S 2.427(3) 2_565 ?
Dy1 N2 2.446(4) 8_655 ?
Dy1 N2 2.446(4) 7_575 ?
Fe1 C1 1.896(5) . ?
Fe1 C2 1.903(6) . ?
Fe1 N4 1.957(4) . ?
Fe1 N7 1.969(4) . ?
Fe1 N6 1.983(4) . ?
Fe1 N5 1.992(4) . ?
S1A O1A 1.437(5) . ?
S1A O3A 1.445(4) . ?
S1A O2A 1.444(4) . ?
S1A C1A 1.827(7) . ?
O1 N3 1.328(5) . ?
O1S C1S 1.438(6) . ?
O1S H1S 0.867(19) . ?
N3 C3 1.333(6) . ?
N3 C7 1.344(6) . ?
N4 C8 1.344(7) . ?
N4 C12 1.348(6) . ?
N1 C1 1.157(6) . ?
F1A C1A 1.333(7) . ?
N6 C18 1.341(7) . ?
N6 C22 1.351(7) . ?
F2A C1A 1.331(8) . ?
N2 C2 1.154(6) . ?
N2 Dy1 2.446(4) 7_576 ?
N5 C13 1.342(7) . ?
N5 C17 1.354(7) . ?
N7 C27 1.341(7) . ?
N7 C23 1.352(7) . ?
F3A C1A 1.318(9) . ?
C8 C9 1.377(7) . ?
C8 H8 0.93 . ?
C3 C4 1.383(7) . ?
C3 H3 0.93 . ?
C4 C5 1.361(8) . ?
C4 H4 0.93 . ?
C7 C6 1.377(8) . ?
C7 H7 0.93 . ?
C1S H1SA 0.96 . ?
C1S H1SB 0.96 . ?
C1S H1SC 0.96 . ?
C13 C14 1.395(7) . ?
C13 C12 1.464(8) . ?
C12 C11 1.388(7) . ?
C14 C15 1.367(9) . ?
C14 H14 0.93 . ?
C18 C19 1.369(8) . ?
C18 H18 0.93 . ?
C6 C5 1.381(9) . ?
C6 H6 0.93 . ?
C5 H5 0.93 . ?
C22 C21 1.372(8) . ?
C22 C23 1.468(8) . ?
C17 C16 1.389(8) . ?
C17 H17 0.93 . ?
C9 C10 1.395(9) . ?
C9 H9 0.93 . ?
C27 C26 1.367(8) . ?
C27 H27 0.93 . ?
C23 C24 1.380(8) . ?
C10 C11 1.371(9) . ?
C10 H10 0.93 . ?
C11 H11 0.93 . ?
C16 C15 1.378(9) . ?
C16 H16 0.93 . ?
C15 H15 0.93 . ?
C19 C20 1.378(10) . ?
C19 H19 0.93 . ?
C21 C20 1.368(10) . ?
C21 H21 0.93 . ?
C24 C25 1.376(10) . ?
C24 H24 0.93 . ?
C26 C25 1.353(10) . ?
C26 H26 0.93 . ?
C20 H20 0.93 . ?
C25 H25 0.93 . ?
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 O1 N3 C3 -67.7(5) . . . . ?
Dy1 O1 N3 C7 114.7(4) . . . . ?
C12 N4 C8 C9 0.3(7) . . . . ?
Fe1 N4 C8 C9 -178.0(4) . . . . ?
O1 N3 C3 C4 -175.3(4) . . . . ?
C7 N3 C3 C4 2.2(7) . . . . ?
N3 C3 C4 C5 -0.9(8) . . . . ?
O1 N3 C7 C6 175.5(5) . . . . ?
C3 N3 C7 C6 -2.1(8) . . . . ?
C17 N5 C13 C14 -1.1(8) . . . . ?
Fe1 N5 C13 C14 172.5(4) . . . . ?
C17 N5 C13 C12 176.6(5) . . . . ?
Fe1 N5 C13 C12 -9.8(6) . . . . ?
C8 N4 C12 C11 1.1(7) . . . . ?
Fe1 N4 C12 C11 179.5(4) . . . . ?
C8 N4 C12 C13 -178.1(4) . . . . ?
Fe1 N4 C12 C13 0.3(5) . . . . ?
N5 C13 C12 N4 6.3(6) . . . . ?
C14 C13 C12 N4 -176.1(5) . . . . ?
N5 C13 C12 C11 -172.8(5) . . . . ?
C14 C13 C12 C11 4.8(8) . . . . ?
N5 C13 C14 C15 0.4(8) . . . . ?
C12 C13 C14 C15 -177.0(5) . . . . ?
C22 N6 C18 C19 0.7(8) . . . . ?
Fe1 N6 C18 C19 -176.3(4) . . . . ?
N3 C7 C6 C5 0.7(8) . . . . ?
C3 C4 C5 C6 -0.5(8) . . . . ?
C7 C6 C5 C4 0.6(9) . . . . ?
C18 N6 C22 C21 0.4(8) . . . . ?
Fe1 N6 C22 C21 177.7(5) . . . . ?
C18 N6 C22 C23 179.1(5) . . . . ?
Fe1 N6 C22 C23 -3.6(6) . . . . ?
C13 N5 C17 C16 1.7(8) . . . . ?
Fe1 N5 C17 C16 -171.0(4) . . . . ?
N4 C8 C9 C10 -0.6(8) . . . . ?
C23 N7 C27 C26 -0.1(8) . . . . ?
Fe1 N7 C27 C26 177.5(4) . . . . ?
C27 N7 C23 C24 0.6(8) . . . . ?
Fe1 N7 C23 C24 -177.3(5) . . . . ?
C27 N7 C23 C22 180.0(5) . . . . ?
Fe1 N7 C23 C22 2.1(6) . . . . ?
N6 C22 C23 N7 1.0(7) . . . . ?
C21 C22 C23 N7 179.6(6) . . . . ?
N6 C22 C23 C24 -179.6(5) . . . . ?
C21 C22 C23 C24 -1.0(9) . . . . ?
C8 C9 C10 C11 -0.4(9) . . . . ?
C9 C10 C11 C12 1.7(8) . . . . ?
N4 C12 C11 C10 -2.1(8) . . . . ?
C13 C12 C11 C10 177.0(5) . . . . ?
N5 C17 C16 C15 -1.6(9) . . . . ?
C13 C14 C15 C16 -0.3(9) . . . . ?
C17 C16 C15 C14 0.9(9) . . . . ?
N6 C18 C19 C20 -1.4(10) . . . . ?
O1A S1A C1A F3A 61.7(5) . . . . ?
O3A S1A C1A F3A -59.0(6) . . . . ?
O2A S1A C1A F3A -177.2(5) . . . . ?
O1A S1A C1A F2A -177.5(5) . . . . ?
O3A S1A C1A F2A 61.7(6) . . . . ?
O2A S1A C1A F2A -56.4(5) . . . . ?
O1A S1A C1A F1A -59.0(6) . . . . ?
O3A S1A C1A F1A -179.8(6) . . . . ?
O2A S1A C1A F1A 62.1(6) . . . . ?
N6 C22 C21 C20 -0.7(10) . . . . ?
C23 C22 C21 C20 -179.3(6) . . . . ?
N7 C23 C24 C25 0.2(9) . . . . ?
C22 C23 C24 C25 -179.2(6) . . . . ?
N7 C27 C26 C25 -1.1(9) . . . . ?
C22 C21 C20 C19 0.0(11) . . . . ?
C18 C19 C20 C21 1.0(11) . . . . ?
C27 C26 C25 C24 1.8(11) . . . . ?
C23 C24 C25 C26 -1.3(11) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.250 0.250 -0.129 728.7 237.6 '2 CF3O3S1,5 CH4O'
2 0.750 0.750 -0.135 728.7 237.6 '2 CF3O3S1,5 CH4O'
