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_1563092
_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 H144 Cr8 F8 O32, C22 H18 Cu F12 N3 O4, 0.189(H2 O)'
_chemical_formula_sum            'C102 H162.41 Cr8 Cu F20 N3 O36.2'
_chemical_formula_weight         2869.55
_chemical_name_systematic
'[Cr7NiF8(O2CBu)16](ImCH2NH2(CH2)2C6H5)[Cu(O2C5HF6)2OCCH3]'
_chemical_properties_physical    Moisture-sensitive,Heat-sensitive
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-12
_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
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.1451(14)
_cell_length_b                   28.4820(15)
_cell_length_c                   36.1611(9)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    104(7)
_cell_measurement_theta_max      66.9390
_cell_measurement_theta_min      2.4020
_cell_volume                     28988(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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      100
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_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     20.00  46.00   1.00   10.00    --    5.00  72.00-123.00   26
  2  \w    -69.00 -20.00   1.00   10.00    --  -45.90 -71.00 -17.00   49
  3  \w   -135.00 -49.00   1.00   13.00    -- -107.20  71.00 112.00   86
  4  \w   -142.00 -19.00   1.00   13.00    -- -107.20  72.00-123.00  123
  5  \w    -73.00  27.00   1.00    8.00    --  -45.90  57.00-180.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            38107
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        45.013
_diffrn_reflns_theta_max         45.013
_diffrn_reflns_theta_min         2.444
_exptl_absorpt_coefficient_mu    5.703
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65072
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic dark green'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_description       block
_exptl_crystal_F_000             11888
_exptl_crystal_preparation       '40 degrees C'
_exptl_crystal_recrystallization_method 'Warm acetone / slow evaporation'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.266
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         11313
_refine_ls_number_restraints     719
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0779
_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/[\s^2^(Fo^2^)+(0.1648P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2275
_refine_ls_wR_factor_ref         0.2469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7863
_reflns_number_total             11313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01506k2.cif
_cod_data_source_block           rrepw279
_cod_original_formula_sum        'C102 H162.41 Cr8 Cu F20 N3 O36.20'
_cod_database_code               1563092
_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, All O(H,H) groups
2. Restrained distances
 O4-O1
 -3 with sigma of 0.02
 O38-O4
 -3 with sigma of 0.02
 F4-C5 = F6-C5 = F5-C5
 1.35 with sigma of 0.02
 F1-C2 = F2-C2 = F3-C2
 1.35 with sigma of 0.02
 C1A-C106 = C105-C104
 1.5 with sigma of 0.02
 N3-C97 = N3A-C97A
 1.45 with sigma of 0.02
 N3A-C106 = N3-C105
 1.45 with sigma of 0.02
 C104-C102
 1.45 with sigma of 0.02
 C97-C15 = C97A-C15
 1.5 with sigma of 0.02
 C1A-C109
 2.4 with sigma of 0.02
 C1A-C108
 1.45 with sigma of 0.02
 F4A-C5A = F6A-C5A = F5A-C5A = F3A-C2A = F1A-C2A = F2A-C2A = F2-C2 = F1-C2 =
 F3-C2 = F6-C5 = F5-C5 = F4-C5
 1.35 with sigma of 0.02
 F6-F5
 2.35 with sigma of 0.02
 F3A-F2A
 2.35 with sigma of 0.02
 F6A-F5A
 2.35 with sigma of 0.02
 F6-F4
 2.35 with sigma of 0.02
 C18-C21 \\sim C18A-C21A
 with sigma of 0.02
 Cu1-O1 \\sim Cu1-O38
 with sigma of 0.02
 Cu1-C1 \\sim Cu1-C115
 with sigma of 0.04
 O1-C1 \\sim O38-C115
 with sigma of 0.02
 Cu1A-N1 \\sim Cu1-N1
 with sigma of 0.02
 O1-C2 \\sim O38-C2A
 with sigma of 0.04
 O1-C3 \\sim O38-C3A
 with sigma of 0.04
 Cu1-C4 \\sim Cu1-C4A
 with sigma of 0.04
 O38-C115 \\sim O1-C1 \\sim O2-C4 \\sim O2A-C4A
 with sigma of 0.002
 Cu1-O2 \\sim Cu1-O2A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.04
 F2-C1 \\sim F2A-C115
 with sigma of 0.04
 O2-C5 \\sim O2A-C5A
 with sigma of 0.04
 F3-C1 \\sim F3A-C115
 with sigma of 0.04
 C17-C21 \\sim C17-C21A
 with sigma of 0.04
 O2-C3 \\sim O2A-C3A
 with sigma of 0.04
 C4-C1 \\sim C4A-C115
 with sigma of 0.04
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 O2-C4 \\sim O2A-C4A
 with sigma of 0.02
 C2-C1 \\sim C2A-C115
 with sigma of 0.02
 C1-C3 \\sim C115-C3A
 with sigma of 0.02
 F1-C1 \\sim F1A-C115
 with sigma of 0.04
 C104-C105 \\sim C1A-C106
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 C17-C20 \\sim C17-C20A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C17-C18 \\sim C17-C18A
 with sigma of 0.02
 F6-C5 \\sim F6A-C5A
 with sigma of 0.02
 F1-F3 \\sim F1A-F3A
 with sigma of 0.04
 C18-C20 \\sim C18A-C20A
 with sigma of 0.02
 C17-C19 \\sim C17-C19A
 with sigma of 0.04
 N3-C104 \\sim N3A-C1A
 with sigma of 0.04
 C4-C3 \\sim C4A-C3A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 N3-C97 \\sim N3A-C97A
 with sigma of 0.02
 F3-C2 \\sim F3A-C2A
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 C97-C105 \\sim C97A-C106
 with sigma of 0.04
 C15-N3 \\sim C15-N3A
 with sigma of 0.04
 N3-C105 \\sim N3A-C106
 with sigma of 0.02
 F4-C4 \\sim F4A-C4A
 with sigma of 0.04
 F1-C2 \\sim F1A-C2A
 with sigma of 0.02
 C73-C74 \\sim C73A-C74A
 with sigma of 0.02
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C4 \\sim F5A-C4A
 with sigma of 0.04
 C50-C51 \\sim C50A-C51A
 with sigma of 0.04
 C38-C41 \\sim C38A-C41A
 with sigma of 0.02
 C47-C50 \\sim C47-C50A
 with sigma of 0.04
 F6-C4 \\sim F6A-C4A
 with sigma of 0.04
 C73-C76 \\sim C73A-C76A
 with sigma of 0.02
 C73-C75 \\sim C73A-C75A
 with sigma of 0.02
 C72-C76 \\sim C72-C76A
 with sigma of 0.04
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 F2-F3 \\sim F2A-F3A
 with sigma of 0.04
 C72-C74 \\sim C72-C74A
 with sigma of 0.04
 C37-C41 \\sim C37-C41A
 with sigma of 0.04
 C74-C76 \\sim C74A-C76A
 with sigma of 0.04
 F2-C2 \\sim F2A-C2A
 with sigma of 0.02
 C37-C40 \\sim C37-C40A
 with sigma of 0.04
 C75-C76 \\sim C75A-C76A
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.02
 C48-C51 \\sim C48A-C51A
 with sigma of 0.02
 F5-C5 \\sim F5A-C5A
 with sigma of 0.02
 C62-C63 \\sim C62-C63A
 with sigma of 0.02
 C49-C50 \\sim C49A-C50A
 with sigma of 0.04
 C5-C3 \\sim C5A-C3A
 with sigma of 0.04
 C63-C64 \\sim C63A-C64A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 C5-C4 \\sim C5A-C4A
 with sigma of 0.02
 C37-C39 \\sim C37-C39A
 with sigma of 0.04
 C72-C73 \\sim C72-C73A
 with sigma of 0.02
 F1-F2 \\sim F1A-F2A
 with sigma of 0.04
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 C63-C65 \\sim C63A-C65A
 with sigma of 0.02
 C63-C66 \\sim C63A-C66A
 with sigma of 0.02
 C62-C64 \\sim C62-C64A
 with sigma of 0.04
 C62-C65 \\sim C62-C65A
 with sigma of 0.04
 C62-C66 \\sim C62-C66A
 with sigma of 0.04
 C64-C65 \\sim C64A-C65A
 with sigma of 0.04
 C47-C48 \\sim C47-C48A
 with sigma of 0.02
 C64-C66 \\sim C64A-C66A
 with sigma of 0.04
 C48-C50 \\sim C48A-C50A
 with sigma of 0.02
 C65-C66 \\sim C65A-C66A
 with sigma of 0.04
 C47-C49 \\sim C47-C49A
 with sigma of 0.04
 C42-C43 \\sim C42-C43A
 with sigma of 0.02
 C47-C51 \\sim C47-C51A
 with sigma of 0.04
 C43-C44 \\sim C43A-C44A
 with sigma of 0.02
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C43-C45 \\sim C43A-C45A
 with sigma of 0.02
 C72-C75 \\sim C72-C75A
 with sigma of 0.04
 C43-C46 \\sim C43A-C46A
 with sigma of 0.02
 C42-C44 \\sim C42-C44A
 with sigma of 0.04
 C42-C45 \\sim C42-C45A
 with sigma of 0.04
 C42-C46 \\sim C42-C46A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C45-C46 \\sim C45A-C46A
 with sigma of 0.04
 C37-C38 \\sim C37-C38A
 with sigma of 0.02
 C38-C39 \\sim C38A-C39A
 with sigma of 0.02
 C38-C40 \\sim C38A-C40A
 with sigma of 0.02
 C15-C97 \\sim C15-C97A
 with sigma of 0.02
 F4A-C4A \\sim C4A-F5A
 with sigma of 0.02
 F5A-C4A \\sim C4A-F6A
 with sigma of 0.02
3. Restrained planarity
 C5A, C4A, O2A, C3A, C115, O38, C2A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F4A \\sim F5A \\sim F6A \\sim C5A \\sim O2A \\sim C4A \\sim C3A \\sim C115
\\sim F2A \\sim C2A \\sim F1A \\sim F3A \\sim F1 \\sim F2 \\sim F3 \\sim C2
\\sim F4 \\sim F5 \\sim F6 \\sim O2 \\sim C5 \\sim C4 \\sim C1 \\sim C3 \\sim
O1 \\sim O38: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
O38 \\sim O1: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C106 \\sim C105 \\sim C104 \\sim C1A \\sim C97 \\sim N3A \\sim N3 \\sim C97A:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C21A \\sim C21 \\sim C19A \\sim C19 \\sim C20A \\sim C20 \\sim C18A \\sim C18:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
F1 \\sim F2 \\sim F3 \\sim C2: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C21 \\sim C21A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
F4 \\sim F5 \\sim F6 \\sim C5: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C63 \\sim C64 \\sim C65 \\sim C66 \\sim C64A \\sim C63A \\sim C66A \\sim C65A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C48 \\sim C49 \\sim C50 \\sim C51 \\sim C48A \\sim C49A \\sim C50A \\sim C51A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C38 \\sim C39 \\sim C40 \\sim C41 \\sim C38A \\sim C39A \\sim C40A \\sim C41A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C73 \\sim C74 \\sim C75 \\sim C76 \\sim C75A \\sim C73A \\sim C76A \\sim C74A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C43 \\sim C44 \\sim C45 \\sim C46 \\sim C43A \\sim C44A \\sim C46A \\sim C45A:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C101 \\sim C102 \\sim C103 \\sim C98 \\sim C99 \\sim C100: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C111 \\sim C112 \\sim C110 \\sim C107 \\sim C108 \\sim C109: within 2A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
Uanis(Cu1A) = Uanis(Cu1)
5. Rigid body (RIGU) restrains
 C60, C61, Cu1, F8, F9, F1, F2, F10, F11, F12, F3, F4, F5, F6, O1, O3, O4, O2,
 C5, C6, C7, C8, C2, C9, C4, C1, C10, C3, F1A, F2A, F3A, F4A, F5A, F6A, O2A,
 C5A, C2A, C4A, C115, C3A, O38, F7
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C99, Cu1, O1, O3, O4, O2, N1, C1, C6, C9, C4, C14, C16, C2, C3, C7, C8, C10,
 C5, N2, C15, F1, F2, F3, F7, F8, F9, F10, F11, F12, F4, F5, F6, C97, C97A, N3,
 N3A, C105, C106, C104, C1A, C102, C103, C101, C98, C100
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F1, F2, F3, F4, F5, F6, O1, O2, C5, C2, C4, C1, C3
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O35, C87, O34, C88, C91, C90, C89
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C18, C20, C21, C18A, C19, C19A, C20A, C17, O7, O6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C43, C44, C45, C46, C43A, C44A, C46A, C45A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C73, C74, C75, C76, C75A, C73A, C76A, C74A, C72, O28, O29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C33, C34, C35, C36, O12, C32, O13
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O21, C52, O20, C54, C56, C55, C53
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C63, C64, C65, C66, C64A, C63A, C66A, C65A, C62, O25, O24
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C38, C39, C40, C41, C38A, C39A, C40A, C41A, C37, O15, O14
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 O19, C47, O18, C49, C50, C51, C49A, C50A, C51A, C48, C48A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C81, C78, C79, C80, C77, O31, O30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C28, C29, C30, C31, C27, O11, O10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C69, C68, C70, C71, C67, O27, O26
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C61, C58, C59, C60, O23, O22, C57
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C73A)=Sof(C76A)=Sof(H76D)=
 Sof(H76E)=Sof(H76F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=Sof(H74F)=1-FVAR(1)
 Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=
 Sof(H75C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(1)
 Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C63A)=Sof(C66A)=Sof(H66D)=
 Sof(H66E)=Sof(H66F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=Sof(H65F)=1-FVAR(2)
 Sof(C63)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=FVAR(2)
 Sof(C43A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C46A)=Sof(H46D)=
 Sof(H46E)=Sof(H46F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(3)
 Sof(C43)=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(3)
 Sof(C38A)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(4)
 Sof(C38)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(H40C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=FVAR(4)
 Sof(C18A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C20A)=Sof(H20D)=
 Sof(H20E)=Sof(H20F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(5)
 Sof(C18)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(5)
 Sof(C48A)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=1-FVAR(6)
 Sof(C48)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=
 Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=FVAR(6)
 Sof(C97A)=Sof(H97C)=Sof(H97D)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=Sof(C106)=
 Sof(H10E)=Sof(H10F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C107)=Sof(H107)=Sof(C108)=
 Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(C111)=Sof(H111)=Sof(C112)=
 Sof(H112)=1-FVAR(7)
 Sof(C102)=Sof(C103)=Sof(H103)=Sof(C98)=Sof(H98)=Sof(C99)=Sof(H99)=Sof(C100)=
 Sof(H100)=Sof(C101)=Sof(H101)=Sof(N3)=Sof(H3A)=Sof(H3B)=Sof(C97)=Sof(H97A)=
 Sof(H97B)=Sof(C104)=Sof(H10A)=Sof(H10B)=Sof(C105)=Sof(H10C)=Sof(H10D)=FVAR(7)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O2A)=Sof(C5A)=
 Sof(C2A)=Sof(C4A)=Sof(C115)=Sof(C3A)=Sof(H3AC)=Sof(O38)=Sof(Cu1A)=1-FVAR(8)
 Sof(Cu1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O1)=Sof(O2)=
 Sof(C5)=Sof(C2)=Sof(C4)=Sof(C1)=Sof(C3)=Sof(H3)=FVAR(8)
 Sof(O5)=Sof(H5A)=Sof(H5B)=FVAR(9)
7.a Riding coordinates:
 O5(H5A,H5B)
7.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C97(H97A,H97B), C104(H10A,H10B), C105(H10C,H10D), C97A(H97C,
 H97D), N3A(H3AA,H3AB), C106(H10E,H10F), C1A(H1AA,H1AB)
7.c Me refined with riding coordinates:
 C79(H79A,H79B,H79C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C69(H69A,H69B,
 H69C), C36(H36A,H36B,H36C), C24(H24A,H24B,H24C), C89(H89A,H89B,H89C), C29(H29A,
 H29B,H29C), C80(H80A,H80B,H80C), C64(H64A,H64B,H64C), C44(H44A,H44B,H44C),
 C90(H90A,H90B,H90C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C54(H54A,H54B,
 H54C), C91(H91A,H91B,H91C), C70(H70A,H70B,H70C), C94(H94A,H94B,H94C), C71(H71A,
 H71B,H71C), C55(H55A,H55B,H55C), C65(H65A,H65B,H65C), C25(H25A,H25B,H25C),
 C81(H81A,H81B,H81C), C84(H84A,H84B,H84C), C26(H26A,H26B,H26C), C95(H95A,H95B,
 H95C), C56(H56A,H56B,H56C), C85(H85A,H85B,H85C), C66(H66A,H66B,H66C), C86(H86A,
 H86B,H86C), C96(H96A,H96B,H96C), C19(H19A,H19B,H19C), C45(H45A,H45B,H45C),
 C59(H59A,H59B,H59C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C60(H60A,H60B,
 H60C), C49(H49A,H49B,H49C), C39(H39A,H39B,H39C), C46(H46A,H46B,H46C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C40(H40A,H40B,H40C), C61(H61A,H61B,H61C),
 C41(H41A,H41B,H41C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,
 H76C), C75A(H75D,H75E,H75F), C76A(H76D,H76E,H76F), C74A(H74D,H74E,H74F),
 C64A(H64D,H64E,H64F), C66A(H66D,H66E,H66F), C65A(H65D,H65E,H65F), C44A(H44D,
 H44E,H44F), C46A(H46D,H46E,H46F), C45A(H45D,H45E,H45F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F), C21A(H21D,H21E,H21F), C20A(H20D,
 H20E,H20F), C19A(H19D,H19E,H19F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C51A(H51D,H51E,H51F)
7.d Aromatic/amide H refined with riding coordinates:
 N2(H2), C14(H14), C16(H16), C8(H8), C3(H3), C103(H103), C98(H98), C99(H99),
 C100(H100), C101(H101), C107(H107), C109(H109), C110(H110), C111(H111),
 C112(H112), C3A(H3AC)
7.e Fitted hexagon refined as free rotating group:
 C102(C103,C98,C99,C100,C101), C107(C108,C109,C110,C111,C112)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              64691
_shelx_hkl_checksum              42878
_shelx_fab_checksum              18336
_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
;