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_1548045
_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
'C182 H290 Co Cr14 F16 N6 Ni2 O64, 4(C7 H8), 2(C6 H16 N), Cl O4, C2 H3 N'
_chemical_formula_sum            'C216 H347 Cl2 Co Cr14 F16 N9 Ni2 O72'
_chemical_formula_weight         5501.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                76.8220(16)
_cell_angle_beta                 84.5616(15)
_cell_angle_gamma                89.7001(13)
_cell_formula_units_Z            2
_cell_length_a                   19.3835(3)
_cell_length_b                   27.6538(4)
_cell_length_c                   29.1765(6)
_cell_measurement_reflns_used    37457
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.2610
_cell_measurement_theta_min      1.5920
_cell_volume                     15156.9(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details
;
  1 omega  -60.00  115.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000    0.0000    0.0000 175

  2 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000    0.0000 120

  3 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  120.0000 120

  4 omega  -60.00   60.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       30.0000  -50.0000  240.0000 120
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0319592000
_diffrn_orient_matrix_UB_12      -0.0079179000
_diffrn_orient_matrix_UB_13      -0.0075217000
_diffrn_orient_matrix_UB_21      0.0068527000
_diffrn_orient_matrix_UB_22      -0.0085802000
_diffrn_orient_matrix_UB_23      0.0231723000
_diffrn_orient_matrix_UB_31      -0.0143732000
_diffrn_orient_matrix_UB_32      -0.0227702000
_diffrn_orient_matrix_UB_33      0.0001402000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            126080
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.519
_diffrn_reflns_theta_min         1.464
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET) (compiled May 22 2014,16:03:01) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'clear brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_description       block
_exptl_crystal_F_000             5758
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.199
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3559
_refine_ls_number_reflns         54261
_refine_ls_number_restraints     2007
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.1586
_refine_ls_R_factor_gt           0.1050
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3098
_refine_ls_wR_factor_ref         0.3574
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                31963
_reflns_number_total             54261
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-14.cif
_cod_data_source_block           Dia10_Em1-43_1C
_cod_database_code               1548045
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.929
_reflns_odcompleteness_completeness 83.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.84
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C130-C131 = C131-C132
 1.52 with sigma of 0.02
 C128-C127 = C127-N4
 1.52 with sigma of 0.02
 C127-N4 = N4-C130
 1.52 with sigma of 0.02
 N4-C130 = C130-C131
 1.52 with sigma of 0.02
 C130-C131 = C131-C132
 1.52 with sigma of 0.02
 C219-C223
 1.54 with sigma of 0.02
 C224-C223
 1.54 with sigma of 0.02
 C256-C255 = C255-N8
 1.52 with sigma of 0.02
 C259-C258 = C258-N8
 1.52 with sigma of 0.02
 C258-N8 = N8-C255
 1.52 with sigma of 0.02
 C260-C259 = C259-C258
 1.52 with sigma of 0.02
 C257-C256 = C256-C255
 1.52 with sigma of 0.02
 C256-C255 = C255-N8
 1.52 with sigma of 0.02
 C258-C259 = C259-C260
 1.52 with sigma of 0.02
 N8-C258 = C258-C259
 1.52 with sigma of 0.02
 C258-N8 = N8-C255
 1.52 with sigma of 0.02
 C261-C262
 1.5 with sigma of 0.02
 C263-C261
 2.4 with sigma of 0.02
 C261-C267
 2.4 with sigma of 0.02
 C290-C289
 1.5 with sigma of 0.02
 C289-C295
 2.4 with sigma of 0.02
 C289-C291
 2.4 with sigma of 0.02
 C288-C282
 2.4 with sigma of 0.02
 C282-C284
 2.4 with sigma of 0.02
 C283-C282
 1.5 with sigma of 0.02
 C140-C139 = C139-C138
 1.52 with sigma of 0.02
 C299-C298
 1.52 with sigma of 0.02
 C400-C401
 1.54 with sigma of 0.02
 C401-C402
 1.54 with sigma of 0.02
 C402-N403
 1.54 with sigma of 0.02
 N403-C404
 1.54 with sigma of 0.02
 C404-C405
 1.54 with sigma of 0.02
 C405-C406
 1.54 with sigma of 0.02
 C400-C402
 2.4 with sigma of 0.02
 C401-N403
 2.4 with sigma of 0.02
 C402-C404
 2.4 with sigma of 0.02
 N403-C405
 2.4 with sigma of 0.02
 C404-C406
 2.4 with sigma of 0.02
 C300-C274
 1.54 with sigma of 0.02
 C269-C300
 2.4 with sigma of 0.02
 C300-C273
 2.4 with sigma of 0.02
 C129-C128 = C128-C127
 1.52 with sigma of 0.02
 C507-C506
 1.54 with sigma of 0.02
 C506-C505
 1.54 with sigma of 0.02
 C505-C507
 2.4 with sigma of 0.02
 C506-N504
 2.4 with sigma of 0.02
 N504-C505
 1.45 with sigma of 0.02
 N504-C503
 1.45 with sigma of 0.02
 C503-C505
 2.4 with sigma of 0.02
 N504-C502
 2.4 with sigma of 0.02
 C503-C502
 1.54 with sigma of 0.02
 C502-C501
 1.54 with sigma of 0.02
 C501-C503
 2.4 with sigma of 0.02
 C275-C276
 1.5 with sigma of 0.02
 C275-C277
 2.4 with sigma of 0.02
 C281-C275
 2.4 with sigma of 0.02
 C11S-C17S
 1.54 with sigma of 0.02
 C17S-C12S
 2.4 with sigma of 0.02
 C16S-C17S
 2.4 with sigma of 0.02
 C139-C140 \\sim C139-C141 \\sim C139-C142 \\sim C143-C144 \\sim C143-C145
\\sim C143-C146
 with sigma of 0.02
 C140-C141 \\sim C141-C142 \\sim C140-C142 \\sim C144-C145 \\sim C144-C146
\\sim C145-C146
 with sigma of 0.02
 C220-C222 \\sim C220-C225 \\sim C220-C227 \\sim C223-C224 \\sim C223-C228
\\sim C223-C221
 with sigma of 0.02
 C222-C225 \\sim C225-C227 \\sim C227-C222 \\sim C221-C224 \\sim C224-C228
\\sim C228-C221 \\sim C222-
 C219
 with sigma of 0.02
 C62-C63 \\sim C62-C64 \\sim C62-C65 \\sim C62-C66 \\sim C62-C67 \\sim C62-C68
 with sigma of 0.02
 C63-C65 \\sim C65-C67 \\sim C67-C63 \\sim C64-C66 \\sim C66-C68 \\sim C68-C64
 with sigma of 0.02
 C191-C193 \\sim C191-C195 \\sim C191-C197 \\sim C191-C192 \\sim C191-C194
\\sim C191-C196
 with sigma of 0.02
 C193-C195 \\sim C195-C197 \\sim C197-C193 \\sim C192-C194 \\sim C194-C196
\\sim C196-C192
 with sigma of 0.02
 C70-C72 \\sim C70-C75 \\sim C70-C71 \\sim C70-C73 \\sim C70-C74 \\sim C70-C76
 with sigma of 0.02
 C71-C73 \\sim C73-C75 \\sim C75-C71 \\sim C72-C74 \\sim C74-C76 \\sim C76-C72
 with sigma of 0.02
 C170-C172 \\sim C170-C175 \\sim C170-C171 \\sim C170-C173 \\sim C170-C174
\\sim C170-C176
 with sigma of 0.02
 C171-C173 \\sim C173-C175 \\sim C175-C171 \\sim C172-C174 \\sim C174-C176
\\sim C176-C172
 with sigma of 0.02
 C162-C163 \\sim C162-C164 \\sim C162-C165 \\sim C162-C166 \\sim C162-C167
\\sim C162-C168
 with sigma of 0.02
 C163-C165 \\sim C165-C167 \\sim C167-C163 \\sim C164-C166 \\sim C166-C168
\\sim C168-C164
 with sigma of 0.02
 C199-C202 \\sim C199-C205 \\sim C199-C201 \\sim C199-C204 \\sim C199-C200
\\sim C199-C203
 with sigma of 0.02
 C201-C205 \\sim C205-C203 \\sim C203-C201 \\sim C200-C204 \\sim C204-C202
\\sim C202-C200
 with sigma of 0.02
 C23-C27 \\sim C23-C25 \\sim C23-C29 \\sim C23-C26 \\sim C23-C24 \\sim C23-C28
 with sigma of 0.02
 C25-C27 \\sim C27-C29 \\sim C29-C25 \\sim C24-C26 \\sim C28-C24 \\sim C26-C28
 with sigma of 0.02
 C78-C80 \\sim C78-C82 \\sim C78-C84 \\sim C86-C88 \\sim C86-C90 \\sim C86-C92
 with sigma of 0.02
 C82-C80 \\sim C84-C82 \\sim C80-C84 \\sim C92-C88 \\sim C88-C90 \\sim C90-C92
 with sigma of 0.02
 C183-C185 \\sim C183-C187 \\sim C183-C189 \\sim C183-C184 \\sim C183-C186
\\sim C183-C188
 with sigma of 0.02
 C189-C185 \\sim C185-C187 \\sim C187-C189 \\sim C188-C184 \\sim C184-C186
\\sim C186-C188
 with sigma of 0.02
 C153-C154 \\sim C153-C155 \\sim C153-C156
 with sigma of 0.02
 C156-C154 \\sim C154-C155 \\sim C155-C156
 with sigma of 0.02
 C212-C213 \\sim C212-C216 \\sim C212-C217
 with sigma of 0.02
 C217-C213 \\sim C213-C216 \\sim C216-C217
 with sigma of 0.02
 C54-C55 \\sim C54-C56 \\sim C54-C57 \\sim C54-C58 \\sim C54-C59 \\sim C54-C60
 with sigma of 0.02
 C55-C59 \\sim C55-C57 \\sim C59-C57 \\sim C58-C56 \\sim C56-C60 \\sim C58-C60
 with sigma of 0.02
 C31-C32 \\sim C31-C33 \\sim C31-C34 \\sim C31-C35 \\sim C31-C36 \\sim C31-C37
 with sigma of 0.02
 C32-C34 \\sim C32-C36 \\sim C34-C36 \\sim C33-C35 \\sim C33-C37 \\sim C35-C37
 with sigma of 0.02
 C2-C3 \\sim C2-C4 \\sim C2-C5 \\sim C2-C6 \\sim C2-C7 \\sim C2-C8
 with sigma of 0.02
 C6-C3 \\sim C5-C4 \\sim C7-C6 \\sim C8-C5 \\sim C3-C7 \\sim C4-C8
 with sigma of 0.02
 C10-C11 \\sim C10-C12 \\sim C10-C13 \\sim C10-C14 \\sim C10-C15 \\sim C10-C16
 with sigma of 0.02
 C15-C11 \\sim C16-C12 \\sim C11-C13 \\sim C12-C14 \\sim C13-C15 \\sim C14-C16
 with sigma of 0.02
 C99-C100 \\sim C99-C101 \\sim C99-C102 \\sim C99-C103 \\sim C99-C104 \\sim
C99-C105
 with sigma of 0.02
 C102-C100 \\sim C103-C101 \\sim C104-C102 \\sim C105-C103 \\sim C100-C104
\\sim C101-C105
 with sigma of 0.02
3. Restrained planarity
 C272, C273, C274, C300, C269, C270, C271
 with sigma of 0.1
 C12S, C17S, C11S, C16S, C15S, C14S, C13S
 with sigma of 0.1
 C17S, C11S, C12S, C13S, C14S, C16S, C15S
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C220 \\sim C222 \\sim C225 \\sim C227 \\sim C223 \\sim C224 \\sim C228 \\sim
C221: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
C128 \\sim C401 \\sim C129 \\sim C400: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C501 \\sim C260 \\sim C502 \\sim C259 \\sim C503 \\sim C258 \\sim N504 \\sim N8
\\sim C506 \\sim C505 \\sim C256 \\sim C257 \\sim C507: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
Uanis(C142) = Uanis(C144)
Uanis(C285) = Uanis(C286) = Uanis(C287) = Uanis(C288) = Uanis(C283) =
Uanis(C284) = Uanis(C282) = Uanis(C300) = Uanis(C273) = Uanis(C272) =
Uanis(C271) = Uanis(C270) = Uanis(C269) = Uanis(C274)
Uanis(C12S) = Uanis(C13S) = Uanis(C14S) = Uanis(C15S) = Uanis(C16S) =
Uanis(C11S) = Uanis(C17S)
Uanis(C17S) = Uanis(C11S) = Uanis(C16S) = Uanis(C12S) = Uanis(C13S) =
Uanis(C14S) = Uanis(C15S) = Uanis(C290) = Uanis(C289) = Uanis(C291) =
Uanis(C292) = Uanis(C293) = Uanis(C294) = Uanis(C295) = Uanis(C275) =
Uanis(C276) = Uanis(C277) = Uanis(C278) = Uanis(C279) = Uanis(C280) =
Uanis(C281) = Uanis(C261) = Uanis(C262) = Uanis(C267) = Uanis(C266) =
Uanis(C265) = Uanis(C264) = Uanis(C263) = Uanis(C282) = Uanis(C283) =
Uanis(C288) = Uanis(C287) = Uanis(C286) = Uanis(C285) = Uanis(C284) =
Uanis(C300) = Uanis(C274) = Uanis(C273) = Uanis(C272) = Uanis(C271) =
Uanis(C270) = Uanis(C269)
5. Rigid body (RIGU) restrains
 C139, C140, C141, C142
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C143, C144, C145, C146
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C220, C222, C225, C227, C119
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C223, C224, C228, C221, C119
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C63, C65, C67
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C64, C66, C68
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C191, C192, C194, C196
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C191, C193, C195, C197
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C73, C75, C71
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C70, C74, C76, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C170, C173, C175, C171
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C170, C174, C176, C172
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C162, C163, C165, C167
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C162, C164, C166, C168
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C199, C201, C205, C203
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C199, C202, C200, C204
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C26, C28, C24
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C23, C27, C29, C25
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, C80, C82, C84
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, C88, C90, C92
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C183, C185, C187, C189
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C183, C184, C186, C188
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C153, C154, C155, C156
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C212, C213, C216, C217
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C242, C243, C244, N7, C240, C241, C249, C248, C247, C246, C245, N3C, C238
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C293, C295, C294, C290, C291, C292, C289
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C284, C285, C286, C283, C287, C288, C282
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C110, C122, C123, C118, C119, C117, N3, N11, C125, C120, C126, C121, C124
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C215, C212, C218, C217, C216, C213, C214
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57, C54, C59, C55
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, C60, C56, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C34, C32, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C37, C31, C35, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C5, C8, C4, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C7, C6, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C11, C13, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, C12, C14, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C99, C101, C103, C105
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C99, C100, C102, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C261, C262, C263, C264, C265, C266, C267
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C260, C259, C258, N8, C255, C256, C257
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C400, C401, C402, N403, C404, C405, C406
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C274, C269, C270, C273, C271, C272
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C132, C131, C130, N4, C127, C128, C129
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C275, C276, C277, C278, C279, C280, C281
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C17S, C11S, C12S, C13S, C14S, C15S, C16S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C213)=Sof(H21G)=Sof(H21H)=Sof(H21I)=Sof(C216)=Sof(H21P)=Sof(H21Q)=
 Sof(H21R)=Sof(C217)=Sof(H21S)=Sof(H21T)=Sof(H21U)=1-FVAR(1)
 Sof(C214)=Sof(H21J)=Sof(H21K)=Sof(H21L)=Sof(C215)=Sof(H21M)=Sof(H21N)=
 Sof(H21O)=Sof(C218)=Sof(H21V)=Sof(H21W)=Sof(H21X)=FVAR(1)
 Sof(C184)=Sof(H18G)=Sof(H18H)=Sof(H18I)=Sof(C186)=Sof(H18M)=Sof(H18N)=
 Sof(H18O)=Sof(C188)=Sof(H18S)=Sof(H18T)=Sof(H18U)=1-FVAR(2)
 Sof(C185)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C187)=Sof(H18P)=Sof(H18Q)=
 Sof(H18R)=Sof(C189)=Sof(H18V)=Sof(H18W)=Sof(H18X)=FVAR(2)
 Sof(C192)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C194)=Sof(H19J)=Sof(H19K)=
 Sof(H19L)=Sof(C196)=Sof(H19P)=Sof(H19Q)=Sof(H19R)=1-FVAR(3)
 Sof(C193)=Sof(H19G)=Sof(H19H)=Sof(H19I)=Sof(C195)=Sof(H19M)=Sof(H19N)=
 Sof(H19O)=Sof(C197)=Sof(H19S)=Sof(H19T)=Sof(H19U)=FVAR(3)
 Sof(C220)=Sof(C222)=Sof(H22D)=Sof(H22E)=Sof(H22F)=Sof(C225)=Sof(H22J)=
 Sof(H22K)=Sof(H22L)=Sof(C227)=Sof(H22P)=Sof(H22Q)=Sof(H22R)=1-FVAR(4)
 Sof(C221)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C223)=Sof(C224)=Sof(H22G)=
 Sof(H22H)=Sof(H22I)=Sof(C228)=Sof(H22S)=Sof(H22T)=Sof(H22U)=FVAR(4)
 Sof(C163)=Sof(H16G)=Sof(H16H)=Sof(H16I)=Sof(C165)=Sof(H16M)=Sof(H16N)=
 Sof(H16O)=Sof(C167)=Sof(H16S)=Sof(H16T)=Sof(H16U)=1-FVAR(5)
 Sof(C164)=Sof(H16J)=Sof(H16K)=Sof(H16L)=Sof(C166)=Sof(H16P)=Sof(H16Q)=
 Sof(H16R)=Sof(C168)=Sof(H16V)=Sof(H16W)=Sof(H16X)=FVAR(5)
 Sof(C172)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(C174)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=Sof(C176)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=1-FVAR(6)
 Sof(C171)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C173)=Sof(H17G)=Sof(H17H)=
 Sof(H17I)=Sof(C175)=Sof(H17M)=Sof(H17N)=Sof(H17O)=FVAR(6)
 Sof(C200)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C202)=Sof(H20J)=Sof(H20K)=
 Sof(H20L)=Sof(C204)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=1-FVAR(7)
 Sof(C201)=Sof(H20G)=Sof(H20H)=Sof(H20I)=Sof(C203)=Sof(H20M)=Sof(H20N)=
 Sof(H20O)=Sof(C205)=Sof(H20S)=Sof(H20T)=Sof(H20U)=FVAR(7)
 Sof(C139)=Sof(C140)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C141)=Sof(H14G)=
 Sof(H14H)=Sof(H14I)=Sof(C142)=Sof(H14J)=Sof(H14K)=Sof(H14L)=1-FVAR(8)
 Sof(C143)=Sof(C144)=Sof(H14M)=Sof(H14N)=Sof(H14O)=Sof(C145)=Sof(H14P)=
 Sof(H14Q)=Sof(H14R)=Sof(C146)=Sof(H14S)=Sof(H14T)=Sof(H14U)=FVAR(8)
 Sof(C122)=Sof(N11)=Sof(C126)=Sof(H126)=Sof(C125)=Sof(H125)=Sof(C124)=
 Sof(H124)=Sof(C123)=Sof(H123)=1-FVAR(9)
 Sof(C121)=Sof(H121)=Sof(N3)=Sof(C117)=Sof(C118)=Sof(H118)=Sof(C119)=Sof(H119)=
 Sof(C120)=Sof(H120)=FVAR(9)
 Sof(C249)=Sof(H249)=Sof(C248)=Sof(H248)=Sof(C247)=Sof(H247)=Sof(C246)=
 Sof(H246)=Sof(C245)=Sof(N3C)=1-FVAR(10)
 Sof(C242)=Sof(H242)=Sof(C243)=Sof(H243)=Sof(C244)=Sof(H244)=Sof(N7)=Sof(C240)=
 Sof(C241)=Sof(H241)=FVAR(10)
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(H35C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(11)
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=
 Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(11)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(12)
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(12)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C8)=
 Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(13)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=
 Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(13)
 Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C102)=Sof(H10G)=Sof(H10H)=
 Sof(H10I)=Sof(C104)=Sof(H10M)=Sof(H10N)=Sof(H10O)=1-FVAR(14)
 Sof(C101)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C103)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=Sof(C105)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=FVAR(14)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(15)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(15)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=1-FVAR(16)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(16)
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=1-FVAR(17)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=FVAR(17)
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(18)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(18)
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(19)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(19)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=1-FVAR(20)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=FVAR(20)
 Sof(C400)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C401)=Sof(H40G)=Sof(H40H)=
 Sof(C402)=Sof(H40I)=Sof(H40J)=Sof(N403)=Sof(H40K)=Sof(H40L)=Sof(C404)=
 Sof(H40M)=Sof(H40N)=Sof(C405)=Sof(H40O)=Sof(H40P)=Sof(C406)=Sof(H40Q)=
 Sof(H40R)=Sof(H40S)=1-FVAR(21)
 Sof(N4)=Sof(H4D)=Sof(H4E)=Sof(C127)=Sof(H12D)=Sof(H12E)=Sof(C128)=Sof(H12F)=
 Sof(H12G)=Sof(C129)=Sof(H12H)=Sof(H12I)=Sof(H12J)=Sof(C130)=Sof(H13M)=
 Sof(H13N)=Sof(C131)=Sof(H13O)=Sof(H13P)=Sof(C132)=Sof(H13Q)=Sof(H13R)=
 Sof(H13S)=FVAR(21)
 Sof(C501)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C502)=Sof(H50G)=Sof(H50H)=
 Sof(C503)=Sof(H50I)=Sof(H50J)=Sof(N504)=Sof(H50K)=Sof(H50L)=Sof(C505)=
 Sof(H50M)=Sof(H50N)=Sof(C506)=Sof(H50O)=Sof(H50P)=Sof(C507)=Sof(H50Q)=
 Sof(H50R)=Sof(H50S)=1-FVAR(22)
 Sof(N8)=Sof(H8D)=Sof(H8E)=Sof(C255)=Sof(H25D)=Sof(H25E)=Sof(C256)=Sof(H25F)=
 Sof(H25G)=Sof(C257)=Sof(H25H)=Sof(H25I)=Sof(H25J)=Sof(C258)=Sof(H25K)=
 Sof(H25L)=Sof(C259)=Sof(H25M)=Sof(H25N)=Sof(C260)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=FVAR(22)
 Fixed Sof: C275(0.5) H27D(0.5) H27E(0.5) H27F(0.5) C281(0.5) H281(0.5)
 C280(0.5) H280(0.5) C279(0.5) H279(0.5) C278(0.5) H278(0.5) C277(0.5)
 H277(0.5) C276(0.5) C289(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C295(0.5)
 H295(0.5) C294(0.5) H294(0.5) C293(0.5) H293(0.5) C292(0.5) H292(0.5)
 C291(0.5) H291(0.5) C290(0.5) C282(0.5) H28G(0.5) H28H(0.5) H28I(0.5)
 C285(0.5) H285(0.5) C284(0.5) H284(0.5) C283(0.5) C288(0.5) H288(0.5)
 C287(0.5) H287(0.5) C286(0.5) H286(0.5) C261(0.5) H26G(0.5) H26H(0.5)
 H26I(0.5) C262(0.5) C267(0.5) H267(0.5) C266(0.5) H266(0.5) C265(0.5)
 H265(0.5) C264(0.5) H264(0.5) C263(0.5) H263(0.5) N9(0.5) C296(0.5) H29D(0.5)
 H29E(0.5) H29F(0.5) C297(0.5) N10(0.5) C298(0.5) H29G(0.5) H29H(0.5) H29I(0.5)
 C299(0.5)
7.a Secondary CH2 refined with riding coordinates:
 N4(H4D,H4E), C127(H12D,H12E), C128(H12F,H12G), C130(H13M,H13N), C131(H13O,
 H13P), N8(H8D,H8E), C255(H25D,H25E), C256(H25F,H25G), C258(H25K,H25L),
 C259(H25M,H25N), C401(H40G,H40H), C402(H40I,H40J), N403(H40K,H40L), C404(H40M,
 H40N), C405(H40O,H40P), C502(H50G,H50H), C503(H50I,H50J), N504(H50K,H50L),
 C505(H50M,H50N), C506(H50O,H50P)
7.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,
 H37C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C45(H45A,
 H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C55(H55A,H55B,H55C), C56(H56A,H56B,
 H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,
 H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C),
 C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C83(H83A,H83B,H83C), C84(H84A,H84B,
 H84C), C87(H87A,H87B,H87C), C88(H88A,H88B,H88C), C89(H89A,H89B,H89C), C90(H90A,
 H90B,H90C), C91(H91A,H91B,H91C), C92(H92A,H92B,H92C), C95(H95A,H95B,H95C),
 C96(H96A,H96B,H96C), C97(H97A,H97B,H97C), C100(H10A,H10B,H10C), C101(H10D,H10E,
 H10F), C102(H10G,H10H,H10I), C103(H10J,H10K,H10L), C104(H10M,H10N,H10O),
 C105(H10P,H10Q,H10R), C135(H13D,H13E,H13F), C136(H13G,H13H,H13I), C137(H13J,
 H13K,H13L), C140(H14D,H14E,H14F), C141(H14G,H14H,H14I), C142(H14J,H14K,H14L),
 C144(H14M,H14N,H14O), C145(H14P,H14Q,H14R), C146(H14S,H14T,H14U), C149(H14V,
 H14W,H14X), C150(H15D,H15E,H15F), C151(H15G,H15H,H15I), C154(H15J,H15K,H15L),
 C155(H15M,H15N,H15O), C156(H15P,H15Q,H15R), C159(H15S,H15T,H15U), C160(H16D,
 H16E,H16F), C163(H16G,H16H,H16I), C164(H16J,H16K,H16L), C165(H16M,H16N,H16O),
 C166(H16P,H16Q,H16R), C167(H16S,H16T,H16U), C168(H16V,H16W,H16X), C171(H17A,
 H17B,H17C), C172(H17D,H17E,H17F), C173(H17G,H17H,H17I), C174(H17J,H17K,H17L),
 C175(H17M,H17N,H17O), C176(H17P,H17Q,H17R), C179(H17S,H17T,H17U), C180(H18A,
 H18B,H18C), C181(H18D,H18E,H18F), C184(H18G,H18H,H18I), C185(H18J,H18K,H18L),
 C186(H18M,H18N,H18O), C187(H18P,H18Q,H18R), C188(H18S,H18T,H18U), C189(H18V,
 H18W,H18X), C192(H19D,H19E,H19F), C193(H19G,H19H,H19I), C194(H19J,H19K,H19L),
 C195(H19M,H19N,H19O), C196(H19P,H19Q,H19R), C197(H19S,H19T,H19U), C200(H20D,
 H20E,H20F), C201(H20G,H20H,H20I), C202(H20J,H20K,H20L), C203(H20M,H20N,H20O),
 C204(H20P,H20Q,H20R), C205(H20S,H20T,H20U), C208(H20V,H20W,H20X), C209(H20Y,H,
 HA), C210(H21D,H21E,H21F), C213(H21G,H21H,H21I), C214(H21J,H21K,H21L),
 C215(H21M,H21N,H21O), C216(H21P,H21Q,H21R), C217(H21S,H21T,H21U), C218(H21V,
 H21W,H21X), C221(H22A,H22B,H22C), C222(H22D,H22E,H22F), C224(H22G,H22H,H22I),
 C225(H22J,H22K,H22L), C227(H22P,H22Q,H22R), C228(H22S,H22T,H22U), C231(H23A,
 H23B,H23C), C232(H23D,H23E,H23F), C233(H23G,H23H,H23I), C275(H27D,H27E,H27F),
 C289(H28D,H28E,H28F), C129(H12H,H12I,H12J), C132(H13Q,H13R,H13S), C282(H28G,
 H28H,H28I), C257(H25H,H25I,H25J), C260(H26D,H26E,H26F), C261(H26G,H26H,H26I),
 C296(H29D,H29E,H29F), C300(H30A,H30B,H30C), C400(H40D,H40E,H40F), C406(H40Q,
 H40R,H40S), C17S(H17V,H17W,H17X), C501(H50D,H50E,H50F), C507(H50Q,H50R,H50S)
7.c Aromatic/amide H refined with riding coordinates:
 C107(H107), C109(H109), C113(H113), C114(H114), C115(H115), C116(H116),
 C121(H121), C118(H118), C119(H119), C120(H120), C126(H126), C125(H125),
 C124(H124), C123(H123), C236(H236), C237(H237), C242(H242), C243(H243),
 C244(H244), C241(H241), C249(H249), C248(H248), C247(H247), C246(H246),
 C251(H251), C252(H252), C253(H253), C254(H254), C281(H281), C280(H280),
 C279(H279), C278(H278), C277(H277), C295(H295), C294(H294), C293(H293),
 C292(H292), C291(H291), C285(H285), C284(H284), C288(H288), C287(H287),
 C286(H286), C267(H267), C266(H266), C265(H265), C264(H264), C263(H263),
 C269(H269), C273(H273), C272(H272), C271(H271), C270(H270), C12S(H12S),
 C16S(H16Y), C15S(H15V), C14S(H14Y), C13S(H13T)
7.d Fitted hexagon refined as free rotating group:
 C121(N3,C117,C118,C119,C120), C122(N11,C126,C125,C124,C123), C242(C243,C244,
 N7,C240,C241), C249(C248,C247,C246,C245,N3C), C281(C280,C279,C278,C277,C276),
 C295(C294,C293,C292,C291,C290), C285(C284,C283,C288,C287,C286), C262(C267,C266,
 C265,C264,C263), C269(C274,C273,C272,C271,C270), C12S(C11S,C16S,C15S,C14S,C13S)
7.e Idealised Me refined as rotating group:
 C226(H22M,H22N,H22O), C298(H29G,H29H,H29I)
;
_shelx_res_checksum              47389
_shelx_hkl_checksum              93322
_olex2_submission_special_instructions 'No special instructions were received'