Targeting Molecular Quantum Memory with Embedded Error Correction
Lockyer, Selena; Chiesa, Alessandro; Timco, Grigore A.; Bennett, Thomas M.; Vitorica-Yrzebal, Inigo; McInnes, Eric J. L.; Carretta, Stefano; Winpenny, Richard E. P.; Chemical Science  (2021) –; doi:10.1039/D1SC01506K

data_1563093
_publ_section_title
;
 Targeting Molecular Quantum Memory with Embedded Error Correction
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC01506K
_journal_year                    2021
_chemical_formula_moiety
'C80 H143.203 Cr7 F8 Ni O32, C23 H20 Cu F12 N3 O4 S, 1.734(C3 H6 O)'
_chemical_formula_sum            'C108.2 H173.6 Cr7 Cu F20 N3 Ni O37.73 S'
_chemical_formula_weight         3018.49
_chemical_name_systematic
'[Cr7NiF(O2CBu)16](pyCH2CH2NH2CH2C6H4SCH3)[Cu(O2C5HF6)2OCCH3)]'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.4360(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.38800(10)
_cell_length_b                   29.9713(2)
_cell_length_c                   24.0737(2)
_cell_measurement_reflns_used    27268
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.4000
_cell_measurement_theta_min      2.3030
_cell_volume                     14709.93(17)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_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     65.00  92.00   1.00    1.00    --   44.70  40.00 120.00   27
  2  \w    -45.00 134.00   1.00    1.00    --   44.70  60.00   0.00  179
  3  \w     71.00 133.00   1.00    1.00    --   44.70  20.00  30.00   62
  4  \w    -27.00   3.00   1.00    1.00    --   44.70  40.00 120.00   30
  5  \w     20.00  93.00   1.00    2.00    --  108.20  40.00 -30.00   73
  6  \w     66.00 197.00   1.00    2.00    --  108.20  40.00  30.00  131
  7  \w     81.00 198.00   1.00    2.00    --  108.20  20.00-150.00  117
  8  \w     20.00  47.00   1.00    2.00    --  108.20   0.00-180.00   27
  9  \w     73.00 100.00   1.00    2.00    --  108.20   0.00-180.00   27
 10  \w    138.00 198.00   1.00    2.00    --  108.20   0.00-180.00   60
 11  \w     26.00 170.00   1.00    2.00    --  108.20  50.00  30.00  144
 12  \w    131.00 197.00   1.00    2.00    --  108.20  40.00  90.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            89150
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.311
_diffrn_reflns_theta_min         2.354
_exptl_absorpt_coefficient_mu    5.332
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       block
_exptl_crystal_F_000             6267
_exptl_crystal_preparation       '40 degrees C'
_exptl_crystal_recrystallization_method 'In acetone, slow evaporation'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.867
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1939
_refine_ls_number_reflns         29953
_refine_ls_number_restraints     1274
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0581
_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/[\s^2^(Fo^2^)+(0.0842P)^2^+14.3131P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1530
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                24132
_reflns_number_total             29953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01506k2.cif
_cod_data_source_block           lrepw411
_cod_original_cell_volume        14709.92(17)
_cod_original_formula_sum        'C108.20 H173.60 Cr7 Cu F20 N3 Ni O37.73 S'
_cod_database_code               1563093
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
3. Restrained distances
 C1F-C1C
 2.7 with sigma of 0.02
 S1A-C1C \\sim S1-C103
 with sigma of 0.02
 C77-C76 \\sim C77A-C76A \\sim C78A-C77A \\sim C79A-C77A \\sim C79-C77 \\sim
C80A-C77A \\sim C80-C77 ~
 C78-C77
 with sigma of 0.02
 C97A-C95 \\sim C97-C95
 with sigma of 0.02
 S1A-C1F \\sim S1-C104
 with sigma of 0.02
 O32A-C76A \\sim O32-C76 \\sim O31-C76 \\sim O31A-C76A
 with sigma of 0.02
 C98-C97 \\sim C98A-C97A
 with sigma of 0.02
 Cr3-O32A \\sim Cr3-O32
 with sigma of 0.02
 C99A-C110 \\sim C99-C100
 with sigma of 0.02
 Cr1-O31 \\sim Cr1-O31A
 with sigma of 0.02
 N3A-C99A \\sim N3-C99
 with sigma of 0.02
 N3A-C98A \\sim N3-C98
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.02
 C36-C39 \\sim C36-C39A
 with sigma of 0.04
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C36-C40 \\sim C36-C40A
 with sigma of 0.04
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C36-C37 \\sim C36-C37A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C36-C38 \\sim C36-C38A
 with sigma of 0.04
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C47-C49 \\sim C47-C49A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.02
 C61-C62 \\sim C61-C62A
 with sigma of 0.02
 C61-C63 \\sim C61-C63A
 with sigma of 0.04
 C62-C64 \\sim C62A-C64A
 with sigma of 0.02
 C61-C64 \\sim C61-C64A
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.04
 C64-C65 \\sim C64A-C65A
 with sigma of 0.04
 C62-C65 \\sim C62A-C65A
 with sigma of 0.02
 C63-C65 \\sim C63A-C65A
 with sigma of 0.04
 C61-C65 \\sim C61-C65A
 with sigma of 0.04
 C62-C63 \\sim C62A-C63A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C42-C45 \\sim C42A-C45A
 with sigma of 0.02
 C41-C45 \\sim C41-C45A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.04
 C41-C43 \\sim C41-C43A
 with sigma of 0.04
 C42-C44 \\sim C42A-C44A
 with sigma of 0.02
 C41-C44 \\sim C41-C44A
 with sigma of 0.04
 C42-C43 \\sim C42A-C43A
 with sigma of 0.02
 C43-C44 \\sim C43A-C44A
 with sigma of 0.04
 C41-C42 \\sim C41-C42A
 with sigma of 0.02
 F12-F14 \\sim F12A-F14A
 with sigma of 0.04
 F12-F13 \\sim F12A-F13A
 with sigma of 0.04
 F13-C85 \\sim F13A-C85A
 with sigma of 0.02
 C84-C85 \\sim C84-C85A
 with sigma of 0.02
 F14-C85 \\sim F14A-C85A
 with sigma of 0.02
 F12-C84 \\sim F12A-C84
 with sigma of 0.04
 F14-C84 \\sim F14A-C84
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-C84 \\sim F13A-C84
 with sigma of 0.04
 F12-C85 \\sim F12A-C85A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C79A \\sim C78A \\sim C78 \\sim C79 \\sim C80 \\sim C80A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
S1 \\sim S1A: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
O32A \\sim O32 \\sim O31 \\sim O31A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.04 within 2A
C109 \\sim C107 \\sim C108 \\sim O38: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
C78 \\sim C77 \\sim C79 \\sim C77A \\sim C78A \\sim C79A \\sim C80A \\sim C80
\\sim C76A \\sim C76 \\sim O32A \\sim O32 \\sim O31A \\sim O31: within 2A with
sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
C1F \\sim C104: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C37 \\sim C38 \\sim C39 \\sim C40 \\sim C39A \\sim C37A \\sim C40A \\sim C38A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C49A \\sim C50A \\sim C48A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C110 \\sim C100: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C97A \\sim C97: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C63A \\sim C64 \\sim C65A \\sim C63 \\sim C64A \\sim C65 \\sim C62 \\sim C62A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C43 \\sim C43A \\sim C45A \\sim C44 \\sim C44A \\sim C42A \\sim C42 \\sim C45:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
F12 \\sim F13 \\sim F14 \\sim C85 \\sim C85A \\sim F14A \\sim F12A \\sim F13A:
within 2A with sigma of 0.002 and sigma for terminal atoms of 0.004 within 2A
Uanis(C1F) = Uanis(C104)
Uanis(Cr1) = Uanis(Ni1)
Uanis(Cr2) = Uanis(Ni2)
Uanis(Cr3) = Uanis(Ni3)
Uanis(Cr4) = Uanis(Ni4)
Uanis(Cr5) = Uanis(Ni5)
Uanis(Cr6) = Uanis(Ni6)
Uanis(Cr7) = Uanis(Ni7)
Uanis(Cr8) = Uanis(Ni8)
5. Rigid body (RIGU) restrains
 C78, C77, C80, C77A, C78A, C80A, C79, C79A, C76A, C76, O32, O32A, O31, O31A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 N1, C96, C94, N2, C95, C97, C98A, C98, N3A, N3, C99A, C99, C100, C101, C102,
 C103, C1B, C1C, C1D, C1E, C106, C105, S1, S1A, C104, C1F
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C38, C39, C40, C39A, C37A, C40A, C38A, C36, O16, O15
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C47, C48, C49, C50, C49A, C50A, C48A, O19, C46, O20
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C65A, C64, C63A, C65, C64A, C62A, C62, C61, O25, O26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(C98A)=Sof(H98C)=Sof(H98D)=Sof(N3A)=
 Sof(H3AA)=Sof(H3AB)=Sof(C99A)=Sof(H99C)=Sof(H99D)=Sof(C1C)=Sof(C1B)=Sof(H1B)=
 Sof(C1A)=Sof(H1A)=Sof(C110)=Sof(C1E)=Sof(H1E)=Sof(C1D)=Sof(H1D)=Sof(S1A)=
 Sof(C1F)=Sof(H1FA)=Sof(H1FB)=Sof(H1FC)=Sof(C76A)=Sof(C77A)=Sof(C78A)=Sof(H78D)=
 Sof(H78E)=Sof(H78F)=Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=
 Sof(O32A)=Sof(O31A)=1-FVAR(1)
 Sof(O32)=Sof(O31)=Sof(C76)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C77)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(S1)=Sof(N3)=Sof(H3D)=Sof(H3E)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(C98)=
 Sof(H98A)=Sof(H98B)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C103)=Sof(C102)=Sof(H102)=
 Sof(C101)=Sof(H101)=Sof(C100)=Sof(C106)=Sof(H106)=Sof(C105)=Sof(H105)=
 Sof(C104)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(O38)=Sof(C107)=Sof(C108)=Sof(H10G)=
 Sof(H10H)=Sof(H10I)=Sof(C109)=Sof(H10J)=Sof(H10K)=Sof(H10L)=FVAR(1)
 Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C37A)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(2)
 Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=
 Sof(H50F)=Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=1-FVAR(3)
 Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(3)
 Sof(C62A)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=Sof(C63A)=Sof(H63D)=
 Sof(H63E)=Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(4)
 Sof(C62)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(4)
 Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C42A)=Sof(C43A)=Sof(H43D)=
 Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(5)
 Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=
 Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=FVAR(5)
 Sof(C85A)=Sof(F14A)=Sof(F12A)=Sof(F13A)=1-FVAR(6)
 Sof(F12)=Sof(F13)=Sof(F14)=Sof(C85)=FVAR(6)
 Fixed Sof: Cr2(0.875) Cr4(0.875) Cr3(0.875) Cr1(0.875) Cr5(0.875) Cr8(0.875)
 Cr6(0.875) Cr7(0.875) Ni2(0.125) Ni4(0.125) Ni3(0.125) Ni1(0.125) Ni5(0.125)
 Ni8(0.125) Ni6(0.125) Ni7(0.125)
7.a Secondary CH2 refined with riding coordinates:
 N3(H3D,H3E), C97(H97A,H97B), C98(H98A,H98B), C99(H99A,H99B), C97A(H97C,H97D),
 C98A(H98C,H98D), N3A(H3AA,H3AB), C99A(H99C,H99D)
7.b Me refined with riding coordinates:
 C68(H68A,H68B,H68C), C58(H58A,H58B,H58C), C53(H53A,H53B,H53C), C8(H8A,H8B,
 H8C), C59(H59A,H59B,H59C), C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C9(H9A,
 H9B,H9C), C55(H55A,H55B,H55C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C), C78(H78A,
 H78B,H78C), C23(H23A,H23B,H23C), C69(H69A,H69B,H69C), C19(H19A,H19B,H19C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C79(H79A,H79B,H79C), C73(H73A,H73B,
 H73C), C4(H4A,H4B,H4C), C24(H24A,H24B,H24C), C70(H70A,H70B,H70C), C5(H5A,H5B,
 H5C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C), C74(H74A,
 H74B,H74C), C13(H13A,H13B,H13C), C80(H80A,H80B,H80C), C75(H75A,H75B,H75C),
 C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C), C48(H48A,
 H48B,H48C), C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C),
 C49(H49A,H49B,H49C), C65(H65A,H65B,H65C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C45(H45A,H45B,H45C), C50(H50A,H50B,H50C), C40(H40A,H40B,H40C), C92(H92A,
 H92B,H92C), C93(H93A,H93B,H93C), C104(H10D,H10E,H10F), C108(H10G,H10H,H10I),
 C109(H10J,H10K,H10L), C1F(H1FA,H1FB,H1FC), C78A(H78D,H78E,H78F), C79A(H79D,
 H79E,H79F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C38A(H38D,H38E,H38F),
 C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F), C48A(H48D,H48E,H48F), C65A(H65D,
 H65E,H65F), C63A(H63D,H63E,H63F), C64A(H64D,H64E,H64F), C45A(H45D,H45E,H45F),
 C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F)
7.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C96(H96), C94(H94), C88(H88), C83(H83), C102(H102), C101(H101),
 C106(H106), C105(H105), C1B(H1B), C1A(H1A), C1E(H1E), C1D(H1D)
7.d Fitted hexagon refined as free rotating group:
 C103(C102,C101,C100,C106,C105), C1C(C1B,C1A,C110,C1E,C1D)
;
_shelx_res_checksum              38762
_shelx_hkl_checksum              17515
_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
;