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_1563094
_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
'2(C80 H138 Cr6.28 F8 Ni O32), C40 H40 Cu F12 N4 O4 S2, 4(C H2 Cl2), 2(C0.509 H1.018 Cl0.982), 2(C0.491 H0.982 Cl1.018)'
_chemical_formula_sum            'C206 H328 Cl12 Cr12.56 Cu F28 N4 Ni2 O68 S2'
_chemical_formula_weight         5804.30
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-11-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2021-01-20 deposited with the CCDC.	2021-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.912(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.4253(11)
_cell_length_b                   30.2613(12)
_cell_length_c                   23.6931(13)
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    100.0(7)
_cell_measurement_theta_max      46.2620
_cell_measurement_theta_min      2.3750
_cell_volume                     14642.8(13)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14d (Rigaku OD, 2018)'
_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_environment      N~2~
_diffrn_ambient_temperature      100.0(7)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.945
_diffrn_measured_fraction_theta_max 0.945
_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     18.00 133.00   1.00    6.00    --   44.70  10.00 -90.00  115
  2  \w    -45.00   2.00   1.00    6.00    --   44.70  10.00 -90.00   47
  3  \w    -26.00  72.00   1.00    6.00    --   44.70   0.00 120.00   98
  4  \w     81.00 132.00   1.00    6.00    --   44.70   0.00 120.00   51
  5  \w    103.00 129.00   1.00   12.00    --  108.20  40.00 -90.00   26
  6  \w    156.00 198.00   1.00   12.00    --  108.20  30.00  90.00   42
  7  \w     19.00 143.00   1.00   12.00    --  108.20  30.00  90.00  124
  8  \w     25.00  52.00   1.00   12.00    --  108.20  40.00-120.00   27
  9  \w    105.00 155.00   1.00   12.00    --  108.20  40.00-120.00   50
 10  \w     21.00  48.00   1.00   12.00    --  108.20  40.00 -90.00   27
 11  \w     19.00 147.00   1.00   12.00    --  108.20  30.00  60.00  128
 12  \w     29.00 197.00   1.00   12.00    --  108.20  50.00 150.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): quarter-chi single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0426016000
_diffrn_orient_matrix_UB_12      0.0400842000
_diffrn_orient_matrix_UB_13      0.0168189000
_diffrn_orient_matrix_UB_21      0.0556258000
_diffrn_orient_matrix_UB_22      -0.0175612000
_diffrn_orient_matrix_UB_23      -0.0370366000
_diffrn_orient_matrix_UB_31      -0.0280207000
_diffrn_orient_matrix_UB_32      0.0260023000
_diffrn_orient_matrix_UB_33      -0.0507224000
_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  0.1355
_diffrn_reflns_av_unetI/netI     0.1082
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53536
_diffrn_reflns_point_group_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        50.436
_diffrn_reflns_theta_max         50.436
_diffrn_reflns_theta_min         2.369
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    5.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14d (Rigaku Oxford Diffraction, 2018)
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    1.316
_exptl_crystal_description       plate
_exptl_crystal_F_000             6021
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.466
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1763
_refine_ls_number_reflns         14501
_refine_ls_number_restraints     975
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1578
_refine_ls_R_factor_gt           0.0919
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1864P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2485
_refine_ls_wR_factor_ref         0.2936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8043
_reflns_number_total             14501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc01506k2.cif
_cod_data_source_block           lrepw398
_cod_database_code               1563094
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.724
_shelx_estimated_absorpt_t_min   0.479
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups, All S(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
 Cl8-Cl7
 2.6 with sigma of 0.02
 Cl9-C105 = Cl-C105
 1.7 with sigma of 0.02
 ClA-Cl9A
 2.6 with sigma of 0.02
 ClA-C108 = Cl9A-C108
 1.7 with sigma of 0.02
 Cl2-C103 \\sim Cl6-C101 \\sim Cl5-C103 \\sim Cl1-C101 \\sim Cl3-C102 \\sim
Cl4-C102 \\sim Cl7-C104 ~
 Cl8-C104
 with sigma of 0.02
 Cl8-Cl7 \\sim Cl3-Cl4
 with sigma of 0.02
 Cl9-C105 \\sim Cl9A-C108 \\sim ClA-C108 \\sim Cl-C105
 with sigma of 0.02
 C32-C34 \\sim C32A-C34A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C31-C32 \\sim C31-C32A
 with sigma of 0.02
 C37-C39 \\sim C37A-C39A
 with sigma of 0.02
 C87-C90 \\sim C87A-C90A
 with sigma of 0.02
 C93-C94 \\sim C93A-C94A
 with sigma of 0.04
 F5-C5 \\sim F5A-C5A
 with sigma of 0.02
 C32-C35 \\sim C32A-C35A
 with sigma of 0.02
 C36-C39 \\sim C36-C39A
 with sigma of 0.04
 C88-C89 \\sim C88A-C89A
 with sigma of 0.04
 C31-C33 \\sim C31-C33A
 with sigma of 0.04
 C31-C34 \\sim C31-C34A
 with sigma of 0.04
 C31-C35 \\sim C31-C35A
 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
 C33-C34 \\sim C33A-C34A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C92-C94 \\sim C92A-C94A
 with sigma of 0.02
 C87-C88 \\sim C87A-C88A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
 C86-C89 \\sim C86-C89A
 with sigma of 0.04
 F4-C5 \\sim F4A-C5A
 with sigma of 0.02
 C4-C5 \\sim C4-C5A
 with sigma of 0.02
 C91-C92 \\sim C91-C92A
 with sigma of 0.02
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 C92-C93 \\sim C92A-C93A
 with sigma of 0.02
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 C92-C95 \\sim C92A-C95A
 with sigma of 0.02
 F6-C4 \\sim F6A-C4
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C91-C93 \\sim C91-C93A
 with sigma of 0.04
 C91-C95 \\sim C91-C95A
 with sigma of 0.04
 C36-C38 \\sim C36-C38A
 with sigma of 0.04
 C93-C95 \\sim C93A-C95A
 with sigma of 0.04
 C36-C40 \\sim C36-C40A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C71-C72 \\sim C71-C72A
 with sigma of 0.02
 C72-C73 \\sim C72A-C73A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.04
 C72-C74 \\sim C72A-C74A
 with sigma of 0.02
 C72-C75 \\sim C72A-C75A
 with sigma of 0.02
 C91-C94 \\sim C91-C94A
 with sigma of 0.04
 C94-C95 \\sim C94A-C95A
 with sigma of 0.04
 C86-C87 \\sim C86-C87A
 with sigma of 0.02
 C87-C89 \\sim C87A-C89A
 with sigma of 0.02
 C71-C73 \\sim C71-C73A
 with sigma of 0.04
 C71-C74 \\sim C71-C74A
 with sigma of 0.04
 C71-C75 \\sim C71-C75A
 with sigma of 0.04
 C86-C88 \\sim C86-C88A
 with sigma of 0.04
 C86-C90 \\sim C86-C90A
 with sigma of 0.04
 C73-C74 \\sim C73A-C74A
 with sigma of 0.04
 C73-C75 \\sim C73A-C75A
 with sigma of 0.04
 C88-C90 \\sim C88A-C90A
 with sigma of 0.04
 C74-C75 \\sim C74A-C75A
 with sigma of 0.04
 C89-C90 \\sim C89A-C90A
 with sigma of 0.04
 C57-C58 \\sim C57-C58A
 with sigma of 0.02
 F6-C5 \\sim F6A-C5A
 with sigma of 0.02
 C57-C59 \\sim C57-C59A
 with sigma of 0.02
 C57-C60 \\sim C57-C60A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-C4 \\sim F4A-C4
 with sigma of 0.04
 F5-C4 \\sim F5A-C4
 with sigma of 0.04
 C5-C3 \\sim C3-C5A
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Cl9A \\sim C108 \\sim ClA \\sim C105 \\sim Cl9 \\sim Cl: within 2A with sigma
of 0.002 and sigma for terminal atoms of 0.004 within 2A
C5A \\sim C5: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
C40A \\sim C40 \\sim C38A \\sim C38 \\sim C39A \\sim C39 \\sim C37A \\sim C37:
within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
C101 \\sim C103 \\sim Cl5 \\sim Cl6 \\sim Cl2 \\sim Cl1: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 2A
C93 \\sim C93A: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004 within 2A
C17 \\sim C19 \\sim C106 \\sim C20 \\sim C16 \\sim C15 \\sim S18: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 2A
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
 C3, Cu1, O1, O2, N1, C1, C4, C6, C10, C2, C5, C7, C9, F1, F2, F3, F4, F5, F6,
 C8, C11, C12, C13, N2, C14, C15, C16, C20, C17, C106, C19, S18
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 F4, F5, F6, C5, C5A, F4A, F6A, F5A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C39, C40, C37A, C39A, C38, C38A, C40A, C36
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C57, C58, C59, C60, C59A, C58A, C60A, C56
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C92, C93, C94, C95, C92A, C93A, C94A, C95A, C91
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C31, C32, C33, C34, C35, C32A, C35A, C33A, C34A
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C32, C33, C34, C35, C32A, C35A, C33A, C34A, C31
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C87, C88, C89, C90, C87A, C89A, C88A, C90A, C86, O30, O29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C37, C38, C39, C40, C37A, C38A, C40A, C39A, C36, O9, O10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C72, C74A, C75, C75A, C72A, C73A, C73, C74, C71, O24, O23
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
 C25, C22, C24, C23, C21
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Others
 Sof(Cl7)=Sof(Cl8)=Sof(C104)=Sof(H10J)=Sof(H10K)=1-FVAR(1)
 Sof(Cl3)=Sof(Cl4)=Sof(C102)=Sof(H10H)=Sof(H10I)=FVAR(1)
 Sof(Cl2)=Sof(Cl5)=Sof(C103)=Sof(H10F)=Sof(H10G)=1-FVAR(2)
 Sof(Cl1)=Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(Cl6)=FVAR(2)
 Sof(ClA)=Sof(C105)=Sof(H10L)=Sof(H10M)=Sof(Cl9A)=1-FVAR(3)
 Sof(Cl9)=Sof(Cl)=Sof(C108)=Sof(H10N)=Sof(H10O)=FVAR(3)
 Sof(C32A)=Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(4)
 Sof(C32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=
 Sof(H34C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=FVAR(4)
 Sof(C92A)=Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(H94D)=
 Sof(H94E)=Sof(H94F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(5)
 Sof(C92)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C94)=Sof(H94A)=Sof(H94B)=
 Sof(H94C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=FVAR(5)
 Sof(C74A)=Sof(C72A)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=Sof(C73A)=1-FVAR(6)
 Sof(C72)=Sof(C73)=Sof(C74)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(6)
 Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=Sof(C58A)=Sof(H58D)=Sof(H58E)=
 Sof(H58F)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=1-FVAR(7)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(7)
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C40A)=Sof(H40D)=
 Sof(H40E)=Sof(H40F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(8)
 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(8)
 Sof(C87A)=Sof(C89A)=Sof(H89D)=Sof(H89E)=Sof(H89F)=Sof(C88A)=Sof(H88D)=
 Sof(H88E)=Sof(H88F)=Sof(C90A)=Sof(H90D)=Sof(H90E)=Sof(H90F)=1-FVAR(9)
 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(9)
 Sof(C5A)=Sof(F4A)=Sof(F6A)=Sof(F5A)=1-FVAR(10)
 Sof(F4)=Sof(F5)=Sof(F6)=Sof(C5)=FVAR(10)
 Fixed Sof: Ni1(0.125) Ni7(0.125) Ni8(0.125) Ni6(0.125) Ni2(0.125) Ni5(0.125)
 Ni4(0.125) Ni3(0.125) Cr1(0.785) Cr7(0.785) Cr8(0.785) Cr6(0.785) Cr2(0.785)
 Cr5(0.785) Cr4(0.785) Cr3(0.785)
7.a Riding coordinates:
 S18(H18)
7.b Secondary CH2 refined with riding coordinates:
 N2(H2A,H2B), C13(H13A,H13B), C12(H12A,H12B), C11(H11A,H11B), C14(H14A,H14B),
 C101(H10D,H10E), C102(H10H,H10I), C103(H10F,H10G), C104(H10J,H10K), C108(H10N,
 H10O), C105(H10L,H10M)
7.c Me refined with riding coordinates:
 C43(H43A,H43B,H43C), C98(H98A,H98B,H98C), C28(H28A,H28B,H28C), C78(H78A,H78B,
 H78C), C68(H68A,H68B,H68C), C33(H33A,H33B,H33C), C53(H53A,H53B,H53C), C44(H44A,
 H44B,H44C), C63(H63A,H63B,H63C), C58(H58A,H58B,H58C), C99(H99A,H99B,H99C),
 C48(H48A,H48B,H48C), C45(H45A,H45B,H45C), C64(H64A,H64B,H64C), C100(H10A,H10B,
 H10C), C29(H29A,H29B,H29C), C69(H69A,H69B,H69C), C54(H54A,H54B,H54C), C79(H79A,
 H79B,H79C), C55(H55A,H55B,H55C), C30(H30A,H30B,H30C), C88(H88A,H88B,H88C),
 C70(H70A,H70B,H70C), C38(H38A,H38B,H38C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C49(H49A,H49B,H49C), C80(H80A,H80B,H80C), C23(H23A,H23B,H23C), C65(H65A,
 H65B,H65C), C50(H50A,H50B,H50C), C85(H85A,H85B,H85C), C24(H24A,H24B,H24C),
 C93(H93A,H93B,H93C), C39(H39A,H39B,H39C), C89(H89A,H89B,H89C), C25(H25A,H25B,
 H25C), C40(H40A,H40B,H40C), C90(H90A,H90B,H90C), C34(H34A,H34B,H34C), C35(H35A,
 H35B,H35C), C59(H59A,H59B,H59C), C94(H94A,H94B,H94C), C60(H60A,H60B,H60C),
 C95(H95A,H95B,H95C), C75(H75A,H75B,H75C), C35A(H35D,H35E,H35F), C33A(H33D,H33E,
 H33F), C34A(H34D,H34E,H34F), C93A(H93D,H93E,H93F), C94A(H94D,H94E,H94F),
 C95A(H95D,H95E,H95F), C75A(H75D,H75E,H75F), C59A(H59D,H59E,H59F), C58A(H58D,
 H58E,H58F), C60A(H60D,H60E,H60F), C38A(H38D,H38E,H38F), C40A(H40D,H40E,H40F),
 C39A(H39D,H39E,H39F), C89A(H89D,H89E,H89F), C88A(H88D,H88E,H88F), C90A(H90D,
 H90E,H90F)
7.d Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C10(H10), C7(H7), C9(H9), C16(H16), C20(H20), C17(H17),
 C106(H106)
;
_shelx_res_checksum              81225
_shelx_hkl_checksum              98424
_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 1.603
_oxdiff_exptl_absorpt_empirical_full_min 0.600