A modular design of molecular qubits to implement universal quantum gates
Jesus Ferrando-Soria; Eufemio Moreno Pineda; Alessandro Chiesa; Antonio Fernandez; Samantha A. Magee; Stefano Carretta; Paolo Santini; Inigo J. Vitorica-Yrezabal; Floriana Tuna; Grigore A. Timco; Eric J.L. McInnes; Richard E.P. Winpenny; Nature Communications 7 (2016) 11377–; doi:10.1038/ncomms11377

data_1548051
_publ_section_title
;
 A modular design of molecular qubits to implement universal quantum gates
;
_journal_name_full               'Nature Communications'
_journal_page_first              11377
_journal_paper_doi               10.1038/ncomms11377
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         'C97 H149 Cr7 F8 N3 Ni O32, C7 H8, C6 H16 N'
_chemical_formula_sum            'C110 H173 Cr7 F8 N4 Ni O32'
_chemical_formula_weight         2638.22
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 115.872(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.5037(19)
_cell_length_b                   16.5057(5)
_cell_length_c                   32.2556(19)
_cell_measurement_reflns_used    17552
_cell_measurement_temperature    100
_cell_measurement_theta_max      73.1050
_cell_measurement_theta_min      3.0520
_cell_volume                     14612.5(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
  1 omega   81.71  267.71   1.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8672 -140.7906 124

  2 phi    -16.35  285.05   1.4995   50.0000
omega____ theta____ kappa____ phi______ frames
 174.2097  112.0000   73.8672     -     201

  3 phi     58.55  331.47   1.4995   50.0000
omega____ theta____ kappa____ phi______ frames
 119.2097  111.0000   73.8672     -     182

  4 omega   83.33  218.33   1.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672  -45.7903 90

  5 phi    104.02  306.44   1.4994   50.0000
omega____ theta____ kappa____ phi______ frames
 139.2097  113.0000   73.8672     -     135

  6 omega  -98.45   29.05   1.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -70.0000   73.8672   94.2102 85

  7 omega  173.21  267.71   1.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8672   54.2088 63

  8 omega  -24.81  128.19   1.5000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -15.0000   73.8672   84.2094 102

  9 omega   97.73  216.23   1.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8672 -125.7912 79

 10 omega  139.82  229.82   1.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8672  139.2102 60

 11 phi    230.16  315.62   1.4994   50.0000
omega____ theta____ kappa____ phi______ frames
-131.8504  105.0000   73.8672     -     57

 12 omega   84.59  173.09   1.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      100.0000   73.8672 -170.7912 59

 13 omega  -17.05   51.95   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -54.5000   73.8672  -63.2898 46

 14 omega  108.88  216.88   1.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       65.0000   73.8672 -140.7906 72

 15 omega  180.29  259.79   1.5000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   73.8672   24.2100 53

 16 omega   73.58  144.08   1.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       73.0000   73.8672 -145.7909 47

 17 phi    141.02  223.48   1.4994   50.0000
omega____ theta____ kappa____ phi______ frames
-150.7903  111.0000   73.8672     -     55

 18 omega   55.10  124.10   1.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       43.0000   73.8672  164.2103 46

 19 omega   68.56  139.06   1.5000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       83.0000   73.8672 -110.7900 47
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0408207000
_diffrn_orient_matrix_UB_12      0.0382031000
_diffrn_orient_matrix_UB_13      -0.0430646000
_diffrn_orient_matrix_UB_21      -0.0345070000
_diffrn_orient_matrix_UB_22      -0.0031846000
_diffrn_orient_matrix_UB_23      0.0233922000
_diffrn_orient_matrix_UB_31      0.0170906000
_diffrn_orient_matrix_UB_32      0.0850260000
_diffrn_orient_matrix_UB_33      0.0202724000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1549
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            125577
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.245
_diffrn_reflns_theta_min         3.080
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.16657
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_description       plate
_exptl_crystal_F_000             5540
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.115
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2128
_refine_ls_number_reflns         26427
_refine_ls_number_restraints     2353
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.1730
_refine_ls_R_factor_gt           0.1191
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3297
_refine_ls_wR_factor_ref         0.3876
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13378
_reflns_number_total             26427
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-19.cif
_cod_data_source_block           xrepw456
_cod_original_cell_volume        14612.5(15)
_cod_database_code               1548051
_chemical_oxdiff_formula         Cr8F8O32C100H100
_reflns_odcompleteness_completeness 97.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     75.55
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C101-N203 = N203-C100
 1.52 with sigma of 0.02
 C100-N1A = N1A-C101
 1.52 with sigma of 0.02
 C100-N203 = N203-C101
 1.52 with sigma of 0.02
 C101-N1A = N1A-C100
 1.52 with sigma of 0.02
 C98-C99 = C99-C100
 1.52 with sigma of 0.02
 C100-C99 = C99-C98
 1.52 with sigma of 0.02
 C116-C117
 1.5 with sigma of 0.02
 C117-C111
 2.3 with sigma of 0.02
 C117-C115
 2.3 with sigma of 0.02
 C106-C110
 2.3 with sigma of 0.02
 C110-C108
 2.3 with sigma of 0.02
 C103-C102 = C102-C101
 1.52 with sigma of 0.02
 C102-C101 = C101-N203
 1.52 with sigma of 0.02
 C100-C99A = C99A-C98
 1.52 with sigma of 0.02
 C98-C99A = C99A-C100
 1.52 with sigma of 0.02
 C87-C89A
 1.4 with sigma of 0.02
 C87-C93A
 4.1 with sigma of 0.02
 N203-C100 \\sim C100-N1A
 with sigma of 0.02
 N1A-C101 \\sim C101-N203
 with sigma of 0.02
 C53-C54 \\sim C53-C55 \\sim C54-C55 \\sim C53A-C54A \\sim C53A-C55A \\sim
C54A-C55A
 with sigma of 0.02
 C52-C53 \\sim C52-C54 \\sim C52-C55 \\sim C52A-C53A \\sim C52A-C54A \\sim
C52A-C55A \\sim C52-C51 ~
 C52A-C51A
 with sigma of 0.02
 O22A-C51A \\sim O21A-C51A
 with sigma of 0.02
 C56A-C57A \\sim C57A-C58A \\sim C57A-C59A \\sim C57A-C60A
 with sigma of 0.02
 C56-C58 \\sim C56-C59 \\sim C56-C60 \\sim C58-C59 \\sim C58-C60 \\sim C59-C60
\\sim C56A-C58A \\sim C56A-
 C59A \\sim C56A-C60A \\sim C58A-C59A \\sim C58A-C60A \\sim C59A-C60A
 with sigma of 0.02
 C27-C28 \\sim C27-C29 \\sim C27-C30 \\sim C27-C28A \\sim C27-C29A \\sim
C27-C30A
 with sigma of 0.02
 C28-C29 \\sim C28-C30 \\sim C29-C30 \\sim C28A-C29A \\sim C28A-C30A \\sim
C29A-C30A
 with sigma of 0.02
 C64-C63 \\sim C65-C64 \\sim C63-C65 \\sim C64A-C63A \\sim C65A-C64A \\sim
C63A-C65A
 with sigma of 0.02
 C62-C63 \\sim C62-C64 \\sim C62-C65 \\sim C62-C63A \\sim C62-C64A \\sim
C62-C65A
 with sigma of 0.02
 C46-C47 \\sim C47-C48 \\sim C47-C49 \\sim C47-C50 \\sim C46A-C47A \\sim
C47A-C48A \\sim C47A-C49A ~
 C47-C50A
 with sigma of 0.02
 C46-C48 \\sim C46-C49 \\sim C46-C50 \\sim C48-C49 \\sim C48-C50 \\sim C49-C50
\\sim C46A-C48A \\sim C46A-
 C49A \\sim C46A-C50A \\sim C48A-C49A \\sim C48A-C50A \\sim C49A-C50A
 with sigma of 0.02
 C67-C68 \\sim C67-C69 \\sim C67-C70 \\sim C67-C68A \\sim C67-C69A \\sim
C67-C70A
 with sigma of 0.02
 C68-C69 \\sim C68-C70 \\sim C69-C70 \\sim C68A-C69A \\sim C68A-C70A \\sim
C69A-C70A
 with sigma of 0.02
 C12-C13 \\sim C12-C14 \\sim C12-C15 \\sim C12-C13A \\sim C12-C14A \\sim
C12-C15A
 with sigma of 0.02
 C14-C13 \\sim C15-C14 \\sim C13-C15 \\sim C14A-C13A \\sim C15A-C14A \\sim
C13A-C15A
 with sigma of 0.02
 C2-C3 \\sim C2-C4 \\sim C2-C5 \\sim C2-C3A \\sim C2-C4A \\sim C2-C5A
 with sigma of 0.02
 C3-C4 \\sim C3-C5 \\sim C4-C5 \\sim C3A-C4A \\sim C3A-C5A \\sim C4A-C5A
 with sigma of 0.02
 C7-C8 \\sim C7-C9 \\sim C7-C10 \\sim C7-C8A \\sim C7-C9A \\sim C7-C10A
 with sigma of 0.02
 C8-C9 \\sim C8-C10 \\sim C9-C10 \\sim C8A-C9A \\sim C8A-C10A \\sim C9A-C10A
 with sigma of 0.02
 C38-C39 \\sim C38-C40 \\sim C39-C40 \\sim C38A-C39A \\sim C38A-C40A \\sim
C39A-C40A
 with sigma of 0.02
 C37-C38 \\sim C37-C39 \\sim C37-C40 \\sim C37-C38A \\sim C37-C39A \\sim
C37-C40A
 with sigma of 0.02
 O10A-C21 \\sim C21-O10
 with sigma of 0.02
 O10A-Cr5 \\sim Cr5-O10
 with sigma of 0.02
 C21-C22 \\sim C22-C23 \\sim C22-C24 \\sim C22-C25 \\sim C21A-C22A \\sim
C22A-C23A \\sim C22A-C24A ~
 C22A-C25A
 with sigma of 0.02
 C21-C23 \\sim C21-C24 \\sim C21-C25 \\sim C23-C24 \\sim C23-C25 \\sim C24-C25
\\sim C21A-C23A \\sim C21A-
 C24A \\sim C21A-C25A \\sim C23A-C24A \\sim C23A-C25A \\sim C24A-C25A
 with sigma of 0.02
 C41-C42 \\sim C42-C43 \\sim C42-C44 \\sim C42-C45 \\sim C41A-C42A \\sim
C42A-C43A \\sim C42A-C44A ~
 C42-C45A
 with sigma of 0.02
 C41-C43 \\sim C41-C44 \\sim C41-C45 \\sim C43-C44 \\sim C43-C45 \\sim C44-C45
\\sim C41A-C43A \\sim C41A-
 C44A \\sim C41A-C45A \\sim C43A-C44A \\sim C43A-C45A \\sim C44A-C45A
 with sigma of 0.02
 C98-C99A \\sim C99A-C100
 with sigma of 0.02
 C99-C100 \\sim C100-C99A
 with sigma of 0.02
 C32-C33 \\sim C32-C34 \\sim C32-C35 \\sim C32-C33A \\sim C32-C34A \\sim
C32-C35A
 with sigma of 0.02
 C33-C34 \\sim C33-C35 \\sim C34-C35 \\sim C33A-C34A \\sim C33A-C35A \\sim
C34A-C35A
 with sigma of 0.02
 C86-C88 \\sim C87-C89 \\sim C87-C89A
 with sigma of 0.02
 N026-C88 \\sim C84-C88 \\sim N026-C89 \\sim N026-C89A \\sim C85-C89 \\sim
C85-C89A
 with sigma of 0.02
3. Restrained planarity
 C117, C115, C116, C114, C111, C113, C112
 with sigma of 0.1
 C110, C107, C106, C108, C105, C109, C104
 with sigma of 0.1
 C87, C89A, N0, C91A, H91A, C93A, H93A, C97A, H97A, C95A, H95A
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C110 \\sim C107 \\sim C106 \\sim C105 \\sim C104 \\sim C108 \\sim C109 \\sim
C114 \\sim C113 \\sim C112 \\sim C111 \\sim C116 \\sim C115 \\sim C117: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O19 \\sim O19A \\sim O20 \\sim O20A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
N0 \\sim N032 \\sim C89A \\sim C89 \\sim C95 \\sim C95A \\sim C97A \\sim C97
\\sim C93 \\sim C93A \\sim C91A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C34A \\sim C33 \\sim C35 \\sim C33A \\sim C34 \\sim C35A: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O24A) = Uanis(O24)
5. Rigid body (RIGU) restrains
 C4, C5, C3, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C114, C115, C116, C111, C113, C112, C117
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C108, C110, C107, C106, C109, C105, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21, C51, O22, C52, C54, C55, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O21A, C51A, O22A, C52A, C53A, C55A, C54A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O19A, C46A, O20, C49, C47, C50, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C29, C28, C30, C27, C26, O12, O11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30A, C27, C29A, C28A, O11A, C26, O12A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15A, C14A, C12, C13A, C11, O5, O6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64, C62, C65, C63, C61, O25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C64A, C62, C63A, C65A, C61, O25, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, O20A, O19, C47A, C49A, C48A, C50A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C68, C69, C67, C66, O28, O27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69A, C67, C68A, C70A, C66, O28, O27
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C17, C20, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C12, C15, C13, C11, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C4A, C5A, C3A, C2, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C7, C10, C8, C6, O4, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, O3, C6, C7, C8A, C9A, C10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C39, C40, C38, C37, C36, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38A, C37, C39A, C40A, O16, C36, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N203, C100, C99, C101, C98, C102, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O24, C56, O23A, C59, C57, C58, C60
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56A, O24A, O23, C57A, C59A, C60A, C58A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C25, C22, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C21, O10, C24, C22, C23, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O10A, C21A, O9A, C22A, C23A, C24A, C25A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C44, C45, C42, C43, O17, O18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C43A, C42A, C44A, C45A, C41A, O18A, O17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, C99A, C99, C100, N1A, N203, C101, C102, C1A, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34A, C35A, C32, C33A, O13A, C31, O14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C33, C35, C34, C31, O14, O13, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N032, C91, C93, C97, C95, C89, C87, N026, C86, C88, N02R, C90, C92, C96, C94
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91A, C93A, C97A, C95A, N0, C87, C85, C83, C84, C86, N026, C88, C94, C96, C92,
  C90, N02R, C82, C81, C79, C77, C78, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N032, C91, C93, C97, C95, C89, C87, C85, C83, C84, C86, N026, C88, N02R, C90,
 C92, C96, C94, C82, C81, C79, C77, C78, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(Cr3A)=1-FVAR(1)
 Sof(Cr3)=FVAR(1)
 Sof(O19A)=Sof(C46)=Sof(O20A)=1-FVAR(2)
 Sof(O20)=Sof(C46A)=Sof(O19)=FVAR(2)
 Sof(O10A)=Sof(C21A)=Sof(O9A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C23A)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C22A)=1-FVAR(3)
 Sof(O9)=Sof(O10)=Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 FVAR(3)
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=1-FVAR(4)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=FVAR(4)
 Sof(O6A)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C13A)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=1-FVAR(5)
 Sof(O6)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=
 Sof(H15C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(5)
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=
 Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(6)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C4)=
 Sof(H4A)=Sof(H4B)=Sof(H4C)=FVAR(6)
 Sof(C63A)=Sof(H63D)=Sof(H63E)=Sof(H63F)=Sof(C65A)=Sof(H65D)=Sof(H65E)=
 Sof(H65F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=1-FVAR(7)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=FVAR(7)
 Sof(O18A)=Sof(C42A)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=
 Sof(C41A)=Sof(O17A)=1-FVAR(8)
 Sof(O17)=Sof(O18)=Sof(C41)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C43)=
 Sof(H43A)=Sof(H43B)=Sof(H43C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=Sof(C42)=
 FVAR(8)
 Sof(O11A)=Sof(O12A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C28A)=
 Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=1-FVAR(9)
 Sof(O11)=Sof(O12)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C28)=Sof(H28A)=
 Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(9)
 Sof(O24)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=Sof(C57)=Sof(C59)=Sof(H59A)=
 Sof(H59B)=Sof(H59C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(O23A)=Sof(C56)=
 1-FVAR(10)
 Sof(O23)=Sof(C56A)=Sof(C57A)=Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=
 Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=
 Sof(H59F)=Sof(O24A)=FVAR(10)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(11)
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(11)
 Sof(C47A)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C48A)=Sof(H48D)=
 Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=1-FVAR(12)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C47)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(12)
 Sof(C52A)=1-FVAR(13)
 Sof(C52)=FVAR(13)
 Sof(O21A)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(O22A)=
 Sof(C51A)=1-FVAR(14)
 Sof(O22)=Sof(O21)=Sof(C51)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(14)
 Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C38A)=Sof(H38D)=Sof(H38E)=
 Sof(H38F)=Sof(C39A)=Sof(H39D)=Sof(H39E)=Sof(H39F)=1-FVAR(15)
 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(15)
 Sof(H10I)=Sof(H10J)=Sof(H10M)=Sof(H10N)=Sof(H10R)=Sof(H10S)=Sof(H10T)=
 Sof(H98D)=Sof(H98E)=Sof(H98F)=Sof(N1A)=Sof(H1AA)=Sof(H1AB)=Sof(C99A)=Sof(H99C)=
 Sof(H99D)=Sof(C1A)=Sof(H1AC)=Sof(H1AD)=1-FVAR(16)
 Sof(H10G)=Sof(H10H)=Sof(H10K)=Sof(H10L)=Sof(H10O)=Sof(H10P)=Sof(H10Q)=
 Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(N203)=Sof(H20D)=Sof(H20E)=Sof(C99)=Sof(H99A)=
 Sof(H99B)=Sof(C102)=Sof(H10U)=Sof(H10V)=FVAR(16)
 Sof(C93A)=Sof(H93A)=Sof(C97A)=Sof(H97A)=Sof(C95A)=Sof(H95A)=Sof(C89A)=Sof(N0)=
 Sof(C91A)=Sof(H91A)=1-FVAR(17)
 Sof(N032)=Sof(C89)=Sof(C95)=Sof(H95)=Sof(C97)=Sof(H97)=Sof(C93)=Sof(H93)=
 Sof(C91)=Sof(H91)=FVAR(17)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C35A)=Sof(H35D)=Sof(H35E)=
 Sof(H35F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(O13A)=Sof(O14A)=1-
 FVAR(18)
 Sof(O14)=Sof(O13)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(C34)=Sof(H34A)=
 Sof(H34B)=Sof(H34C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(18)
 Fixed Sof: C115(0.5) H115(0.5) C116(0.5) C111(0.5) H111(0.5) C112(0.5)
 H112(0.5) C113(0.5) H113(0.5) C114(0.5) H114(0.5) C110(0.5) H11D(0.5)
 H11E(0.5) H11F(0.5) C107(0.5) C106(0.5) H106(0.5) C105(0.5) H105(0.5)
 C104(0.5) H104(0.5) C109(0.5) H109(0.5) C108(0.5) H108(0.5) C117(0.5)
 H11A(0.5) H11B(0.5) H11C(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C100(H10G,H10H), C100(H10I,H10J), C101(H10K,H10L), C101(H10M,H10N), N203(H20D,
 H20E), C99(H99A,H99B), C102(H10U,H10V), N1A(H1AA,H1AB), C99A(H99C,H99D),
 C1A(H1AC,H1AD)
7.b Me refined with riding coordinates:
 C75(H75A,H75B,H75C), C20(H20A,H20B,H20C), C73(H73A,H73B,H73C), C74(H74A,H74B,
 H74C), C9(H9A,H9B,H9C), C35(H35A,H35B,H35C), C14(H14A,H14B,H14C), C34(H34A,
 H34B,H34C), C53(H53A,H53B,H53C), C49(H49A,H49B,H49C), C38(H38A,H38B,H38C),
 C15(H15A,H15B,H15C), C33(H33A,H33B,H33C), C10(H10A,H10B,H10C), C44(H44A,H44B,
 H44C), C69(H69A,H69B,H69C), C39(H39A,H39B,H39C), C23(H23A,H23B,H23C), C25(H25A,
 H25B,H25C), C24(H24A,H24B,H24C), C18(H18A,H18B,H18C), C3(H3A,H3B,H3C),
 C64(H64A,H64B,H64C), C68(H68A,H68B,H68C), C19(H19A,H19B,H19C), C30(H30A,H30B,
 H30C), C8(H8A,H8B,H8C), C63(H63A,H63B,H63C), C40(H40A,H40B,H40C), C28(H28A,
 H28B,H28C), C5(H5A,H5B,H5C), C55(H55A,H55B,H55C), C65(H65A,H65B,H65C), C4(H4A,
 H4B,H4C), C29(H29A,H29B,H29C), C70(H70A,H70B,H70C), C48(H48A,H48B,H48C),
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C54(H54A,H54B,H54C), C50(H50A,H50B,
 H50C), C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C58(H58A,H58B,H58C), C13(H13A,
 H13B,H13C), C110(H11D,H11E,H11F), C117(H11A,H11B,H11C), C10A(H10D,H10E,H10F),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C15A(H15D,H15E,H15F), C13A(H13D,H13E,
 H13F), C14A(H14D,H14E,H14F), C5A(H5AA,H5AB,H5AC), C4A(H4AA,H4AB,H4AC),
 C3A(H3AA,H3AB,H3AC), C63A(H63D,H63E,H63F), C65A(H65D,H65E,H65F), C64A(H64D,
 H64E,H64F), C44A(H44D,H44E,H44F), C43A(H43D,H43E,H43F), C45A(H45D,H45E,H45F),
 C29A(H29D,H29E,H29F), C28A(H28D,H28E,H28F), C30A(H30D,H30E,H30F), C60A(H60D,
 H60E,H60F), C58A(H58D,H58E,H58F), C59A(H59D,H59E,H59F), C69A(H69D,H69E,H69F),
 C70A(H70D,H70E,H70F), C68A(H68D,H68E,H68F), C50A(H50D,H50E,H50F), C48A(H48D,
 H48E,H48F), C49A(H49D,H49E,H49F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F),
 C53A(H53D,H53E,H53F), C103(H10O,H10P,H10Q), C103(H10R,H10S,H10T), C98(H98A,
 H98B,H98C), C98(H98D,H98E,H98F), C40A(H40D,H40E,H40F), C38A(H38D,H38E,H38F),
 C39A(H39D,H39E,H39F), C33A(H33D,H33E,H33F), C35A(H35D,H35E,H35F), C34A(H34D,
 H34E,H34F), C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C23A(H23D,H23E,H23F)
7.c Aromatic/amide H refined with riding coordinates:
 C90(H90), C92(H92), C96(H96), C94(H94), C79(H79), C78(H78), C80(H80),
 C81(H81), C84(H84), C85(H85), C95(H95), C97(H97), C93(H93), C91(H91),
 C115(H115), C111(H111), C112(H112), C113(H113), C114(H114), C106(H106),
 C105(H105), C104(H104), C109(H109), C108(H108), C93A(H93A), C97A(H97A),
 C95A(H95A), C91A(H91A)
7.d Fitted hexagon refined as free rotating group:
 C88(N02R,C90,C92,C96,C94), C83(C84,C86,N026,C87,C85), N032(C89,C95,C97,C93,
 C91), C115(C116,C111,C112,C113,C114), C107(C106,C105,C104,C109,C108),
 C93A(C97A,C95A,C89A,N0,C91A)
;
_shelx_res_checksum              22374
_shelx_hkl_checksum              19590
_olex2_submission_special_instructions 'No special instructions were received'