Fluoride-bridged dinuclear dysprosium complex showing single-molecule magnetic behavior: supramolecular approach to isolate magnetic molecules
Wu, Dong-Fang; Takahashi, Kiyonori; Fujibayashi, Masaru; Tsuchiya, Naoto; Cosquer, Goulven; Huang, Rui-Kang; Xue, Chen; Nishihara, Sadafumi; Nakamura, Takayoshi; RSC Advances 12 (2022) 21280–21286; doi:10.1039/D2RA04119G

data_7245244
_publ_section_title
;
 Fluoride-bridged dinuclear dysprosium complex showing single-molecule
 magnetic behavior: supramolecular approach to isolate magnetic molecules
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              21280
_journal_page_last               21286
_journal_paper_doi               10.1039/D2RA04119G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety
'Dy2 F O82 P2 W22, 2(C16 H24 Na O7), 2(C16 H24 Na O7.75), 2(C16 H22 Na O7.5), 2(C16 H22 Na O6.5), 12(O)'
_chemical_formula_sum            'C128 H184 Dy2 F2 Na8 O154.65 P2 W22'
_chemical_formula_weight         8850.70
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-07-04
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-04 deposited with the CCDC.	2022-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                83.624(3)
_cell_angle_beta                 78.593(3)
_cell_angle_gamma                66.807(3)
_cell_formula_units_Z            1
_cell_length_a                   17.5657(6)
_cell_length_b                   17.8718(6)
_cell_length_c                   24.6678(7)
_cell_measurement_reflns_used    22972
_cell_measurement_temperature    98(4)
_cell_measurement_theta_max      71.9060
_cell_measurement_theta_min      3.5280
_cell_volume                     6972.8(4)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      98(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -73.00 -30.00   0.50    0.63    --    0.00   9.00   0.00   86
  2  \w    -83.00  -4.00   0.50    2.51    --    5.00  46.00 -60.00  158
  3  \w      2.00  73.00   0.50    2.51    --    5.00  46.00 -60.00  142
  4  \w    -83.00  94.00   0.50    2.51    --    5.00  18.00-180.00  354
  5  \w   -184.00-120.00   0.50    2.51    --  -95.70  55.00-171.05  128
  6  \w   -164.00-137.00   0.50    2.51    --  -95.70  55.00 125.00   54
  7  \w   -185.00 -74.00   0.50    2.51    --  -95.70  55.00  80.93  222
  8  \w   -183.00-136.00   0.50    2.51    --  -95.70  55.00-109.74   94
  9  \w    -84.00 -23.00   0.50    2.51    --  -95.70  53.00-154.76  122
 10  \w   -131.00  -7.00   0.50    2.51    --  -95.70  55.00-109.74  248
 11  \w   -185.00  -7.00   0.50    2.51    --  -95.70  55.00 -36.55  356
 12  \w   -104.00  -6.00   0.50    2.51    --  -95.70  55.00-171.05  196
 13  \w   -159.00-132.00   0.50    2.51    --  -95.70  55.00  -0.41   54
 14  \w   -120.00 -93.00   0.50    2.51    --  -95.70  55.00 125.00   54
 15  \w   -184.00-159.00   0.50    2.51    --  -95.70  53.00-154.76   50
 16  \w   -133.00 -23.00   0.50    2.51    --  -95.70  54.00 -89.50  220
 17  \w   -102.00 -74.00   0.50    2.51    --  -95.70  55.00  -0.41   56
 18  \w   -184.00 -86.00   0.50    2.51    --  -95.70  55.00 151.10  196
 19  \w   -180.00  -6.00   0.50    2.51    --  -95.70  55.00 -55.28  348
 20  \w   -175.00-150.00   0.50    2.51    --  -95.70  55.00-122.64   50
 21  \w   -169.00-139.00   0.50    2.51    --  -95.70  55.00  13.17   60
 22  \w   -135.00 -27.00   0.50    2.51    --  -95.70  55.00  13.17  216
 23  \w   -152.00-118.00   0.50    2.51    --  -95.70  55.00  29.19   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0461949000
_diffrn_orient_matrix_UB_12      -0.0287278000
_diffrn_orient_matrix_UB_13      -0.0584336000
_diffrn_orient_matrix_UB_21      -0.0801698000
_diffrn_orient_matrix_UB_22      0.0523756000
_diffrn_orient_matrix_UB_23      -0.0238697000
_diffrn_orient_matrix_UB_31      0.0284430000
_diffrn_orient_matrix_UB_32      0.0723744000
_diffrn_orient_matrix_UB_33      -0.0089635000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            81221
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.560
_diffrn_reflns_theta_min         2.692
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.41590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_description       block
_exptl_crystal_F_000             4085
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.066
_platon_squeeze_details
;
TITL exp_1_auto       P -1         R = 0.09
CELL   17.5657   17.8718   24.6678     83.62     78.59     66.81
SPGR P-1
Q101 0.369 0.999 0.295 !       3.92 eA-3
Q102 0.643 0.189 0.367 !       3.22 eA-3
Q103 0.601 0.171 0.156 !       3.15 eA-3
Q104 0.726 1.001 0.226 !       2.97 eA-3
Q105 0.728 0.984 0.325 !       2.97 eA-3
Q106 0.425 0.315 0.304 !       2.92 eA-3
Q107 0.642 0.936 0.367 !       2.81 eA-3
Q108 0.504 0.345 0.281 !       2.75 eA-3
Q109 0.298 0.184 0.345 !       2.75 eA-3
Q110 0.386 0.220 0.298 !       2.67 eA-3
Q111 0.408 0.033 0.434 !       2.65 eA-3
Q112 0.505 0.047 0.401 !       2.63 eA-3
Q113 0.471 0.043 0.167 !       2.63 eA-3
Q114 0.727 0.254 0.234 !       2.62 eA-3
Q115 0.650 0.206 0.282 !       2.61 eA-3
Q116 0.606 0.891 0.242 !       2.59 eA-3
Q117 0.481 0.016 0.263 !       2.40 eA-3
Q118 0.561 0.138 0.413 !       2.38 eA-3
Q119 0.692 0.204 0.111 !       2.27 eA-3
Q120 0.819 0.046 0.209 !       2.22 eA-3
Q121 0.684 0.937 0.193 !       2.11 eA-3
Q122 0.578 0.062 0.143 !       2.08 eA-3
Q123 0.382 0.261 0.213 !       2.07 eA-3
Q124 0.551 0.100 0.109 !       2.04 eA-3
Q125 0.416 0.956 0.262 !       1.95 eA-3
Q126 0.541 0.310 0.315 !       1.89 eA-3
Q127 0.702 0.921 0.228 !       1.85 eA-3
Q128 0.468 0.295 0.162 !       1.71 eA-3
Q129 0.950 0.158 0.063 !       1.56 eA-3
Q130 0.116 0.314 0.424 !       1.54 eA-3
Q131 0.688 0.202 0.155 !       1.53 eA-3
Q132 0.417 0.218 0.185 !       1.47 eA-3
Q133 0.623 0.158 0.101 !       1.46 eA-3
Q134 0.665 0.204 0.234 !       1.42 eA-3
Q135 0.174 0.533 0.237 !       1.39 eA-3
Q136 0.185 0.577 0.245 !       1.33 eA-3
Q137 0.468 0.092 0.439 !       1.32 eA-3
C138 0.905 0.402 0.476 !       1.30 eA-3
C139 0.107 0.640 0.431 !       1.28 eA-3
Q140 0.348 0.264 0.336 !       1.28 eA-3
Q141 0.299 0.219 0.089 !       1.24 eA-3
Q142 0.620 0.875 0.203 !       1.23 eA-3
Q143 0.360 0.810 0.445 !       1.23 eA-3
Q144 0.606 0.096 0.383 !       1.22 eA-3
Q145 0.529 0.904 0.251 !       1.20 eA-3
Q146 0.350 0.284 0.319 !       1.20 eA-3
C147 0.234 0.250 0.009 !       1.19 eA-3
C148 0.171 0.406 0.060 !       1.17 eA-3
Q149 0.082 0.703 0.255 !       1.17 eA-3
C150 0.013 0.609 0.073 !       1.16 eA-3
Q151 0.508 0.131 0.180 !       1.16 eA-3
C152 0.966 0.606 0.079 !       1.16 eA-3
Q153 0.920 0.388 0.438 !       1.15 eA-3
C154 0.199 0.668 0.210 !       1.15 eA-3
C155 0.924 0.437 0.138 !       1.13 eA-3
C156 0.310 0.240 0.064 !       1.13 eA-3
Q157 0.748 0.126 0.264 !       1.12 eA-3
Q158 0.519 0.332 0.347 !       1.12 eA-3
Q159 0.716 0.248 0.297 !       1.12 eA-3
C160 0.010 0.612 0.393 !       1.12 eA-3
C161 0.124 0.704 0.210 !       1.12 eA-3
C162 0.167 0.720 0.185 !       1.11 eA-3
Q163 0.338 0.173 0.283 !       1.10 eA-3
Q164 0.162 0.454 0.242 !       1.10 eA-3
Q165 0.141 0.669 0.220 !       1.10 eA-3
C166 0.890 0.411 0.133 !       1.09 eA-3
C167 0.897 0.619 0.445 !       1.09 eA-3
Q168 0.012 0.761 0.243 !       1.09 eA-3
Q169 0.673 0.186 0.314 !       1.08 eA-3
Q170 0.985 0.492 0.304 !       1.08 eA-3
C171 0.227 0.359 0.018 !       1.07 eA-3
C172 0.234 0.607 0.200 !       1.07 eA-3
C173 0.935 0.626 0.128 !       1.07 eA-3
Q174 0.184 0.422 0.211 !       1.07 eA-3
Q175 0.576 0.142 0.352 !       1.06 eA-3
C176 0.748 0.730 0.106 !       1.04 eA-3
C177 0.827 0.470 0.132 !       1.04 eA-3
Q178 0.443 1.003 0.401 !       1.04 eA-3
C179 0.799 0.705 0.100 !       1.03 eA-3
Q180 0.953 0.484 0.145 !       1.03 eA-3
Q181 0.527 0.045 0.431 !       1.02 eA-3
Q182 0.424 0.065 0.305 !       1.02 eA-3
C183 0.853 0.684 0.416 !       1.02 eA-3
Q184 0.133 0.548 0.354 !       1.02 eA-3
Q185 0.773 0.673 0.126 !       1.02 eA-3
C186 0.870 0.651 0.032 !       1.01 eA-3
Q187 0.961 0.501 0.273 !       1.00 eA-3
Q188 0.142 0.238 0.059 !       1.00 eA-3
Q189 0.216 0.677 0.161 !       0.99 eA-3
Q190 0.909 0.669 0.269 !       0.99 eA-3
Q191 0.567 0.984 0.374 !       0.99 eA-3
C192 0.864 0.607 0.067 !       0.99 eA-3
C193 0.951 0.407 0.174 !       0.99 eA-3
Q194 0.242 0.654 0.189 !       0.98 eA-3
C195 0.141 0.438 0.139 !       0.98 eA-3
Q196 0.082 0.438 0.330 !       0.98 eA-3
Q197 0.924 0.750 0.283 !       0.98 eA-3
Q198 0.919 0.144 0.114 !       0.98 eA-3
C199 0.858 0.668 0.327 !       0.98 eA-3
;
_refine_diff_density_max         3.471
_refine_diff_density_min         -1.704
_refine_diff_density_rms         0.258
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1508
_refine_ls_number_reflns         26470
_refine_ls_number_restraints     517
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1826P)^2^+9.3814P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2705
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17642
_reflns_number_total             26470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04119g2.cif
_cod_data_source_block           exp_1_auto_sq
_cod_database_code               7245244
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         Na10C130H260O110W22P2Dy3
_chemical_oxdiff_usercomment     94k
_shelx_estimated_absorpt_t_max   0.351
_shelx_estimated_absorpt_t_min   0.172
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C57-O23
 1.47 with sigma of 0.02
 O14-C40 = O13-C39 = O13-C38 = O18-C33 = O18-C48 = O17-C47 = O16-C45 = O17-C46
 = O16-C44 = O14-C41 = O9-C28 = O10-C26 = O11-C65 = O11-C24 = O7-C32 = O8-C31 =
 O9-C29
 1.47 with sigma of 0.02
 O3-Na5
 2.5 with sigma of 0.02
 C49-O19
 1.47 with sigma of 0.02
 C11-O86
 1.47 with sigma of 0.02
 C12-C11
 1.52 with sigma of 0.02
 O20-C63 = O19-C64 = O24-C54 = O24-C55
 1.47 with sigma of 0.02
 C58-O22
 1.47 with sigma of 0.02
 C12-O3
 1.47 with sigma of 0.02
 O22-C59
 1.47 with sigma of 0.02
 C23-C24
 1.55 with sigma of 0.02
 C60-C59
 1.5 with sigma of 0.02
 C61-C62
 1.47 with sigma of 0.02
 C44-C43
 1.52 with sigma of 0.02
 C62-O20
 1.47 with sigma of 0.02
 O15-C42 = O15-C43
 1.47 with sigma of 0.02
 C8-C7
 1.55 with sigma of 0.001
 C60-O21
 1.47 with sigma of 0.02
 C42-C41
 1.52 with sigma of 0.02
 O21-C61
 1.47 with sigma of 0.02
 C15-O2
 1.47 with sigma of 0.02
 C32-C31
 1.55 with sigma of 0.02
 C39-C40
 1.55 with sigma of 0.02
 C47-C48
 1.5 with sigma of 0.02
 C15-O83
 2.4 with sigma of 0.04
 O8-C29
 2.4 with sigma of 0.04
 Na5-C11
 3.4 with sigma of 0.04
 C14-Na5
 3.3 with sigma of 0.04
 O11-C23
 2.3 with sigma of 0.04
 Na2-C65
 3.3 with sigma of 0.04
 Na5-C15
 3.44 with sigma of 0.04
 C11-C10
 2.4 with sigma of 0.04
 O3-C11
 2.3 with sigma of 0.04
 C12-O86
 2.4 with sigma of 0.04
 C13-C12
 2.4 with sigma of 0.04
 C59-C58
 2.4 with sigma of 0.04
 C24-O12
 2.3 with sigma of 0.04
 O23-C58
 2.3 with sigma of 0.04
 O3-C14
 2.4 with sigma of 0.04
 C15-C14
 2.3 with sigma of 0.04
 C43-C42
 2.4 with sigma of 0.04
 C60-C61
 2.4 with sigma of 0.04
 O15-C44
 2.4 with sigma of 0.04
 O21-C59
 2.4 with sigma of 0.04
 C62-O21
 2.4 with sigma of 0.04
 C10-O5
 2.4 with sigma of 0.04
 C9-C8
 2.3 with sigma of 0.04
3. Rigid bond restraints
 C23, C24, O11, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C49, C54, O24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O5, C8, C7, O6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
O8 \\sim C30 \\sim C29 \\sim O9 \\sim C28: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C1: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
Na5 \\sim Na5: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C26 \\sim C65 \\sim O11: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O86 \\sim C11 \\sim C12 \\sim O3 \\sim C13 \\sim C14 \\sim O2: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C26 \\sim O10 \\sim C27: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C49 \\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O24 \\sim C55 \\sim C56: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O8 \\sim C31 \\sim C32: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C59 \\sim O22 \\sim C58: within 2A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 2A
C21 \\sim C20 \\sim C19: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O86 \\sim C10 \\sim C9: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O7 \\sim C17 \\sim C22 \\sim O12: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O14 \\sim C41 \\sim C42: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O20 \\sim C62 \\sim C61 \\sim O21 \\sim C60 \\sim C59: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
O17 \\sim C47 \\sim C48: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O15 \\sim C43 \\sim C44: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Na2: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C15 \\sim O2: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C32 \\sim O7: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 2A
C39 \\sim C40 \\sim O14: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(O88) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O29) \\sim Ueq: with sigma of 0.08 and sigma for terminal atoms of 0.16
Uanis(O64) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O77) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O37) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C28, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28, C27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1, O83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O23, C57, C58
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, O23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O15, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O68)=Sof(O82)=Sof(O52)=Sof(O53)=Sof(O84)=Sof(O85)=Sof(O128)=Sof(O69)=
 Sof(O59)=Sof(O66)=Sof(W2A)=Sof(W11A)=Sof(W7A)=Sof(W9A)=1-FVAR(1)
 Sof(W2)=Sof(W7)=Sof(W9)=Sof(W11)=Sof(O49)=Sof(O57)=Sof(O47)=Sof(O33)=Sof(O36)=
 Sof(O46)=Sof(O32)=Sof(O42)=Sof(O76)=Sof(O54)=FVAR(1)
 Fixed Sof: O30(0.75) O27(0.5) O25(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C63(H63A,H63B), C64(H64A,H64B), C31(H31A,H31B), C45(H45A,H45B), C48(H48A,
 H48B), C56(H56A,H56B), C55(H55A,H55B), C39(H39A,H39B), C16(H16A,H16B),
 C32(H32A,H32B), C14(H14A,H14B), C46(H46A,H46B), C44(H44A,H44B), C26(H26A,H26B),
  C40(H40A,H40B), C41(H41A,H41B), C47(H47A,H47B), C24(H24A,H24B), C65(H65A,
 H65B), C8(H8A,H8B), C7(H7A,H7B), C29(H29A,H29B), C28(H28A,H28B), C15(H15A,
 H15B), C12(H12A,H12B), C9(H9A,H9B), C10(H10A,H10B), C58(H58A,H58B), C23(H23A,
 H23B), C30(H30A,H30B), C57(H57A,H57B), C60(H60A,H60B), C61(H61A,H61B),
 C62(H62A,H62B), C59(H59A,H59B), C11(H11A,H11B), C42(H42A,H42B), C43(H43A,H43B)
7.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C36(H36), C35(H35), C34(H34), C5(H5), C4(H4), C3(H3), C2(H2),
 C52(H52), C53(H53), C50(H50), C51(H51), C18(H18), C19(H19), C20(H20), C21(H21)
7.c Fitted hexagon refined as free rotating group:
 C33(C38,C37,C36,C35,C34), C6(C5,C4,C3,C2,C1), C52(C53,C54,C49,C50,C51),
 C17(C18,C19,C20,C21,C22)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_exptl_crystal_mounting_method 'MiTeGen cryoloop'
_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 1.808
_oxdiff_exptl_absorpt_empirical_full_min 0.665