Magnetic frustration in a hexaazatrinaphthylene-bridged trimetallic dysprosium single-molecule magnet.
Grindell, Richard; Vieru, Veacheslav; Pugh, Thomas; Chibotaru, Liviu F.; Layfield, Richard A.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 16556–16560; doi:10.1039/c6dt01763k

data_7041110
_publ_section_title
;
 Magnetic frustration in a hexaazatrinaphthylene-bridged trimetallic
 dysprosium single-molecule magnet.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16556
_journal_page_last               16560
_journal_paper_doi               10.1039/c6dt01763k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C123 H183 Dy3 N6 O18, 3(C7 H8)'
_chemical_formula_sum            'C144 H207 Dy3 N6 O18'
_chemical_formula_weight         2797.64
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2015-12-01
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-05-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.055(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.2821(16)
_cell_length_b                   13.7793(5)
_cell_length_c                   34.9863(9)
_cell_measurement_reflns_used    19032
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.6690
_cell_measurement_theta_min      3.0900
_cell_volume                     14517.2(10)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3367
_diffrn_detector_type            'Sapphire2, large Be window'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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     36.00  62.00   1.00   40.00    --  -21.23 179.00 -30.00   26
  2  \w    -52.00  43.00   1.00   40.00    --  -21.23 -19.00 -30.00   95
  3  \w   -104.00  -8.00   1.00   40.00    --  -21.23 -37.00 120.00   96
  4  \w     89.00 118.00   1.00   40.00    --   22.56-179.00  90.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0235534000
_diffrn_orient_matrix_UB_12      0.0016757000
_diffrn_orient_matrix_UB_13      -0.0014097000
_diffrn_orient_matrix_UB_21      -0.0009936000
_diffrn_orient_matrix_UB_22      -0.0082212000
_diffrn_orient_matrix_UB_23      -0.0201087000
_diffrn_orient_matrix_UB_31      -0.0006011000
_diffrn_orient_matrix_UB_32      -0.0508326000
_diffrn_orient_matrix_UB_33      0.0032188000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54065
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.972
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.590
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_description       block
_exptl_crystal_F_000             5820
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.642
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1699
_refine_ls_number_reflns         26550
_refine_ls_number_restraints     883
_refine_ls_restrained_S_all      1.240
_refine_ls_R_factor_all          0.0962
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0498P)^2^+96.4360P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1603
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19307
_reflns_number_total             26550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01763k2.cif
_cod_data_source_block           oral253rered
_cod_original_cell_volume        14517.1(10)
_cod_database_code               7041110
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         Dy3N6C123H180O18
_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
2. Restrained distances
 C88-C89
 2.55 with sigma of 0.02
 C90-C89
 2.55 with sigma of 0.02
 C90-C88
 2.55 with sigma of 0.02
 C26-C25
 2.55 with sigma of 0.02
 C25-C27
 2.55 with sigma of 0.02
 C27-C26
 2.55 with sigma of 0.02
 C25-C28
 1.6 with sigma of 0.02
 C28-C27
 1.6 with sigma of 0.02
 C28-C26
 1.6 with sigma of 0.02
 C111-C112
 2.45 with sigma of 0.02
 C112-C110
 2.45 with sigma of 0.02
 C110-C111
 2.45 with sigma of 0.02
 C88A-C89A
 2.55 with sigma of 0.02
 C57-C56
 2.55 with sigma of 0.02
 C89A-C87A
 1.55 with sigma of 0.02
 C88A-C87A
 1.55 with sigma of 0.02
 C26A-C27A
 2.55 with sigma of 0.02
 C25A-C27A
 2.55 with sigma of 0.02
 C26A-C25A
 2.55 with sigma of 0.02
 C28A-C29
 1.6 with sigma of 0.02
 C27A-C28A
 1.6 with sigma of 0.02
 C26A-C28A
 1.6 with sigma of 0.02
 C25A-C28A
 1.6 with sigma of 0.02
 C78A-C77A
 2.55 with sigma of 0.02
 C77A-C79A
 2.55 with sigma of 0.02
 C79A-C78A
 2.55 with sigma of 0.02
 C78-C77
 2.55 with sigma of 0.02
 C77-C79
 2.55 with sigma of 0.02
 C79-C78
 2.55 with sigma of 0.02
 C79A-C76
 1.55 with sigma of 0.02
 C76-C78A
 1.55 with sigma of 0.02
 C76-C77A
 1.55 with sigma of 0.02
 C55-C56
 2.55 with sigma of 0.02
 C55-C56
 2.55 with sigma of 0.02
 C88A-C90A
 2.55 with sigma of 0.02
 C90A-C89A
 2.55 with sigma of 0.02
 C90A-C87A
 1.55 with sigma of 0.02
 C130-C129
 1.5 with sigma of 0.01
 C137-C136
 1.5 with sigma of 0.001
 C143-C144
 1.5 with sigma of 0.01
 C25-C29
 2.6 with sigma of 0.04
 C27-C29
 2.6 with sigma of 0.04
 C26-C29
 2.6 with sigma of 0.04
 C27A-C29
 2.6 with sigma of 0.04
 C25A-C29
 2.6 with sigma of 0.04
 C26A-C29
 2.6 with sigma of 0.04
 C130-C128
 2.4 with sigma of 0.01
 C130-C124
 2.4 with sigma of 0.01
 C135-C137
 2.4 with sigma of 0.001
 C137-C131
 2.4 with sigma of 0.001
 C144-C138
 2.4 with sigma of 0.01
 C142-C144
 2.4 with sigma of 0.01
3. Restrained planarity
 with sigma of 0.1
 with sigma of 0.1
 C128, C126, C127, C125, C124, C129, C130
 with sigma of 0.1
 C135, C136, C131, C132, C133, C134, C137
 with sigma of 0.001
4. Rigid bond restraints
 C47, C48, C49
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C25A, C26A, C27A, C28A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C138, C139, C140, C141, C142, C143, C144
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C44, C44A, C45, C45A, C46, C46A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.01
 C130, C129, C128, C126, C127, C125, C124
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C25 \\sim C26 \\sim C27 \\sim C28: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C47 \\sim C48 \\sim C49: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
C25A \\sim C26A \\sim C27A \\sim C28A: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C77A \\sim C78A \\sim C79A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C87A \\sim C88A \\sim C89A \\sim C90A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C138 \\sim C139 \\sim C140 \\sim C141 \\sim C142 \\sim C143 \\sim C144: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C44 \\sim C44A \\sim C45 \\sim C45A \\sim C46 \\sim C46A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01
C130 \\sim C129 \\sim C128 \\sim C126 \\sim C127 \\sim C125 \\sim C124: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C88)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C26)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C121) \\sim Ueq,
Uanis(C122) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C92)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C111) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C112) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C59)
\\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C68) \\sim Ueq,
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C80)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C70)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C28A) \\sim Ueq,
Uanis(C26A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79A) \\sim Ueq, Uanis(C78A) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C77A)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C33)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90A) \\sim Ueq, Uanis(C87A) \\sim Ueq, Uanis(C88A) \\sim Ueq,
Uanis(C89A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C128) \\sim Ueq, Uanis(C126) \\sim Ueq, Uanis(C127) \\sim Ueq,
Uanis(C125) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C129) \\sim Ueq,
Uanis(C130) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C135) \\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C131) \\sim Ueq,
Uanis(C132) \\sim Ueq, Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq,
Uanis(C137) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.02
Uanis(C144) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C139) \\sim Ueq,
Uanis(C143) \\sim Ueq, Uanis(C140) \\sim Ueq, Uanis(C142) \\sim Ueq,
Uanis(C141) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C76A_3) = Uanis(C76)
6. Rigid body (RIGU) restrains
 C91, C92, C93, C94
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C98, C99, C100, C101
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47, C48, C49, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
7. Others
 Sof(C87A)=Sof(C88A)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(C89A)=Sof(H89D)=
 Sof(H89E)=Sof(H89F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(1)
 Sof(C87)=Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C89)=Sof(H89A)=Sof(H89B)=
 Sof(H89C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=FVAR(1)
 Sof(C77A)=Sof(H77D)=Sof(H77E)=Sof(H77F)=Sof(C78A)=Sof(H78D)=Sof(H78E)=
 Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C76A)=1-FVAR(2)
 Sof(C76)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=Sof(C78)=Sof(H78A)=Sof(H78B)=
 Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=FVAR(2)
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=Sof(C28A)=1-FVAR(3)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C28)=FVAR(3)
 Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=
 Sof(H45F)=Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(4)
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=FVAR(4)
8.a Everything fixed:
 H35A, H35B, H35C, H46D, H46E, H46F, H55A, H55B, H55C, H90D, H90E, H90F, H14A,
 H14B, H14C, H13A, H13B, H13C, H13D, H13E, H13F
8.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C14(H14), C15(H15),
 C20(H20), C21(H21), C22(H22), C23(H23), C30(H30), C41(H41), C52(H52), C63(H63),
  C74(H74), C85(H85), C96(H96), C107(H107), C118(H118), C138(H138), C139(H139),
 C140(H140), C141(H141), C142(H142), C128(H128), C126(H126), C127(H127),
 C125(H125), C124(H124), C135(H135), C131(H131), C132(H132), C133(H133),
 C134(H134)
8.c Fitted hexagon refined as free rotating group:
 C138(C139,C140,C141,C142,C143), C128(C126,C127,C125,C124,C129), C135(C136,
 C131,C132,C133,C134)
8.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C26(H26A,H26B,H26C), C26A(H26D,
 H26E,H26F), C27(H27A,H27B,H27C), C27A(H27D,H27E,H27F), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,
 H38C), C44(H44A,H44B,H44C), C44A(H44D,H44E,H44F), C45(H45A,H45B,H45C),
 C45A(H45D,H45E,H45F), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C66(H66A,H66B,H66C),
 C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C71(H71A,H71B,H71C), C77(H77A,H77B,H77C), C77A(H77D,H77E,H77F),
 C78(H78A,H78B,H78C), C78A(H78D,H78E,H78F), C79(H79A,H79B,H79C), C79A(H79D,H79E,
 H79F), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C88(H88A,
 H88B,H88C), C88A(H88D,H88E,H88F), C89(H89A,H89B,H89C), C89A(H89D,H89E,H89F),
 C90(H90A,H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,
 H93C), C99(H99A,H99B,H99C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F),
 C102(H10G,H10H,H10I), C103(H10J,H10K,H10L), C104(H10M,H10N,H10O), C110(H11A,
 H11B,H11C), C111(H11D,H11E,H11F), C112(H11G,H11H,H11I), C113(H11J,H11K,H11L),
 C114(H11M,H11N,H11O), C115(H11P,H11Q,H11R), C121(H12A,H12B,H12C), C122(H12D,
 H12E,H12F), C123(H12G,H12H,H12I)
;
_shelx_res_checksum              22424
_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 1.406
_oxdiff_exptl_absorpt_empirical_full_min 0.819
_solvent_exptl_crystal_recrystallization_method Toluene