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_1548046
_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
'2(C97 H149 Co0.5 Cr7 F8 N3 Ni O32), 2(C6 H16 N), 2(Cl O4)'
_chemical_formula_sum            'C206 H330 Cl2 Co Cr14 F16 N8 Ni2 O72'
_chemical_formula_weight         5350.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 93.238(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   56.308(3)
_cell_length_b                   16.4647(3)
_cell_length_c                   30.7417(9)
_cell_measurement_reflns_used    20977
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7840
_cell_measurement_theta_min      1.8040
_cell_volume                     28455.0(18)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_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
;
_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      0.0023609000
_diffrn_orient_matrix_UB_12      -0.0381571000
_diffrn_orient_matrix_UB_13      0.0083319000
_diffrn_orient_matrix_UB_21      -0.0118435000
_diffrn_orient_matrix_UB_22      -0.0100759000
_diffrn_orient_matrix_UB_23      -0.0033664000
_diffrn_orient_matrix_UB_31      0.0021410000
_diffrn_orient_matrix_UB_32      -0.0138137000
_diffrn_orient_matrix_UB_33      -0.0205630000
_diffrn_radiation_monochromator  synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0874
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_h_min       -67
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            89423
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.519
_diffrn_reflns_theta_min         1.596
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37390
_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 greenish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             11180
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.301
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1898
_refine_ls_number_reflns         25476
_refine_ls_number_restraints     5023
_refine_ls_restrained_S_all      8.606
_refine_ls_R_factor_all          0.1752
_refine_ls_R_factor_gt           0.1272
_refine_ls_shift/su_max          0.009
_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          0.3574
_refine_ls_wR_factor_ref         0.4220
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12468
_reflns_number_total             25476
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-15.cif
_cod_data_source_block           dia_06
_cod_original_cell_volume        28454.9(16)
_cod_database_code               1548046
_chemical_oxdiff_formula         Co1Ni2Cr14C150N8O82F16Cl2H100
_reflns_odcompleteness_completeness 97.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.50
_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. Shared sites
{Cr1, Ni1}
{Cr2, Ni2}
{Cr3, Ni3}
{Cr4, Ni4}
{Cr5, Ni5}
{Cr6, Ni6}
{Cr7, Ni7}
{Cr8, Ni8}
3. Restrained distances
 C195-C202
 2.5 with sigma of 0.01
 C165-C152
 2.5 with sigma of 0.001
 C166-C152
 1.5 with sigma of 0.0001
 Co2Z-N161
 1.8 with sigma of 0.001
 C196-Co2Z
 2.8 with sigma of 0.01
 C192-C182
 1.5 with sigma of 0.001
 C193-C183
 3.1 with sigma of 0.001
 C183-C193
 3.1 with sigma of 0.001
 C192-C182
 1.5 with sigma of 0.001
 N191-N201 = N161-N181
 2.6 with sigma of 0.001
 C182-C192
 2.5 with sigma of 0.01
 C3A-C4A
 1.54 with sigma of 0.02
 O301-Ni7
 2 with sigma of 0.02
 O302-Ni3
 2 with sigma of 0.02
 O301-Ni7
 2 with sigma of 0.02
 O301-O302
 2.23 with sigma of 0.02
 C33A-O31A
 1.28 with sigma of 0.02
 O31-O32
 2.23 with sigma of 0.02
 O31-Ni8
 2 with sigma of 0.02
 O32A-O31A
 2.2 with sigma of 0.02
 O31A-Ni8
 2 with sigma of 0.02
 O601-O602
 2.23 with sigma of 0.02
 O2A-F41
 2.8 with sigma of 0.02
 O31A-F9
 2.8 with sigma of 0.02
 O131-O122
 2.8 with sigma of 0.02
 C305-C307
 2.5 with sigma of 0.02
 C307-C306
 2.5 with sigma of 0.001
 O302-C303
 1.27 with sigma of 0.02
 C303-O301
 1.27 with sigma of 0.02
 C603-C214
 1.45 with sigma of 0.02
 O4-Cl6
 1.5 with sigma of 0.02
 C37-C35
 1.5 with sigma of 0.001
 C34-C33
 1.5 with sigma of 0.01
 C34-C36
 1.5 with sigma of 0.01
 C35-C34
 1.5 with sigma of 0.01
 C37-C34
 1.5 with sigma of 0.01
 C37-C36
 2.5 with sigma of 0.001
 C37-C35
 2.5 with sigma of 0.001
 C35-C36
 2.5 with sigma of 0.001
 O31-C33
 1.27 with sigma of 0.02
 C7-C6
 2.5 with sigma of 0.001
 C7-C5
 2.5 with sigma of 0.001
 C5-C6
 2.5 with sigma of 0.001
 C7-C4
 1.5 with sigma of 0.001
 C4-C5
 1.5 with sigma of 0.001
 C4-C6
 1.5 with sigma of 0.001
 C4-C3
 1.5 with sigma of 0.001
 C7-C3
 2.5 with sigma of 0.001
 C5-C3
 2.5 with sigma of 0.01
 C6-C3
 2.5 with sigma of 0.01
 O15-O15_$1
 2.5 with sigma of 0.02
 O15-O9
 2.5 with sigma of 0.02
 O15-O9_$1
 2.5 with sigma of 0.02
 O9_$1-O9
 2.5 with sigma of 0.02
 O9_$1-O15_$1
 2.5 with sigma of 0.02
 O15_$1-O9
 2.5 with sigma of 0.02
 O9-Cl1
 1.52 with sigma of 0.02
 Cl1-O9_$1
 1.52 with sigma of 0.02
 O15-Cl1
 1.52 with sigma of 0.02
 O15_$1-Cl1
 1.52 with sigma of 0.02
 O112-O122 = O2-O11
 2.8 with sigma of 0.02
 O101-O92 = O112-O131
 2.75 with sigma of 0.02
 O11-O2A
 2.75 with sigma of 0.02
 C166-N181 \\sim C166-N201
 with sigma of 0.02
 C164-N181 \\sim C164-N201
 with sigma of 0.02
 C144-C153 \\sim C144-C155
 with sigma of 0.02
 C905-C906 \\sim C906-C907 \\sim C905-C907
 with sigma of 0.02
 C904-C906 \\sim C904-C907 \\sim C905-C904
 with sigma of 0.02
 C133-C134 \\sim C134-C135 \\sim C134-C136 \\sim C134-C137
 with sigma of 0.02
 C133-C135 \\sim C133-C136 \\sim C133-C137 \\sim C136-C137 \\sim C135-C137
\\sim C135-C136
 with sigma of 0.02
 O4-O17 \\sim O17-O26 \\sim O26-O38 \\sim O38-O4 \\sim O4-O26 \\sim O17-O38
 with sigma of 0.02
 Cl6-O4 \\sim Cl6-O17 \\sim Cl6-O26 \\sim Cl6-O38
 with sigma of 0.02
 C303-C304 \\sim C304-C305 \\sim C304-C306 \\sim C304-C307
 with sigma of 0.02
 C303-C305 \\sim C303-C306 \\sim C303-C307 \\sim C305-C307 \\sim C306-C307
\\sim C306-C305
 with sigma of 0.02
 O301-C303 \\sim O302-C303
 with sigma of 0.02
 O31-C33 \\sim O32-C33
 with sigma of 0.02
4. Restrained planarity
 C204, H204, N201, C206, H206, C205, H205, N181, C182, C183, H183, C184, H184,
 C185, H185, C186, H186, N191, C192, C193, H193, C194, C195, C196, C202, C203,
 H203
 with sigma of 0.1
 C192, N191, C196, C193, C194, C195, N181, C182, C183, H183, C184, H184, C185,
 H185, C186, H186, C204, H204, C203, H203, C202, N201, C206, H206, C205, H205,
 H193
 with sigma of 0.1
 C175, C171, C172, H172, C173, H173, C174, N176, C154, C155, C156, C152, C153,
 H164, C165, H165, N151, C166, N161, C162, H162, C163, H163, C164
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C146 \\sim C145 \\sim C144 \\sim C143 \\sim C142 \\sim C141: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O2A \\sim O2 \\sim O1 \\sim O1A: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
O31 \\sim O31A \\sim O32 \\sim O32A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C154 \\sim C155 \\sim C156 \\sim C152 \\sim N151 \\sim C175 \\sim C171 \\sim
N176 \\sim C166 \\sim C165 \\sim C164 \\sim C163 \\sim C162 \\sim N161 \\sim
N181 \\sim C186 \\sim C185 \\sim C184 \\sim C183 \\sim C182 \\sim C192 \\sim
N191 \\sim C196 \\sim C202 \\sim C203 \\sim C204 \\sim C205 \\sim C206 \\sim
C195 \\sim C194 \\sim C193: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
N201 \\sim C175 \\sim N191 \\sim N151 \\sim N161 \\sim N181: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
N191 \\sim N176 \\sim N161 \\sim N151 \\sim N201 \\sim N181: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O402 \\sim O131: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O131 \\sim O401 \\sim O402 \\sim O132: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C25A \\sim C24A \\sim C27A \\sim C26A \\sim C23: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
O38 \\sim O17 \\sim O26 \\sim O4: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
C214 \\sim C215 \\sim C216 \\sim C211 \\sim C212 \\sim C213: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(O131) \\sim Ueq, Uanis(O402) \\sim Ueq, Uanis(O401) \\sim Ueq,
Uanis(O132) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) \\sim Ueq, Uanis(O38) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(O26)
\\sim Ueq, Uanis(Cl6) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
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)
Uanis(C146) = Uanis(C145) = Uanis(C141)
Uanis(C85) = Uanis(C87) = Uanis(C86)
Uanis(O4) = Uanis(O26) = Uanis(O38) = Uanis(O17)
Uanis(O4) = Uanis(O17) = Uanis(O26) = Uanis(O38)
Uanis(Cl1) = Uanis(Cl6)
Uanis(O9) = Uanis(O15) = Uanis(O17) = Uanis(O38) = Uanis(O26) = Uanis(O4)
6. Rigid body (RIGU) restrains
 O41, C43, O42, C44, C47, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C24, C27, C26, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C84, C87, C86, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6A, C4A, C5A, C7A, C3A, O1A, O2A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C505, C504, C507, C506, C103
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C907, C904, C906, C905, C313
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C57A, C54A, C55A, C56A, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C55, C54, C57, C56, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O131, O132, C133, C134, C135, C136, C137
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O402, C203, C204, C205, C206, C405, O401
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C403, O401, O402, C404, C407, C406, C405
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O402, C403, O401, C404, C405, C406, C407
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C27A, C24A, C25A, C26A, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O17, O4, O38, O26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4, Cl6, O17, O26, O38
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C307, C304, C305, C306, C303
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C214, C213, C212, C211, C216, C215, C603, O602, O601
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C34, C36, C37, C33
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C173, C174, C172, N176, C171, C175, N151, C156, C155, C154, C153, C152, C166,
 N161, C162, C163, C164, C165, C144, C143, C142, C141, C35, C145
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, O2, O1, C4, C7, C5, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C35, C37, C36, C34, C33, O31, O32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, Cl1, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C3, C4, C5, C6, C7}
as
{C303, C3, C4, C5, C6}
{C3, C4, C5, C6, C7}
as
{C13, C14, C15, C16, C17}
{C3, C4, C5, C6, C7}
as
{C23, C24, C25, C26, C27}
{C3, C4, C5, C6, C7}
as
{C33, C34, C35, C36, C37}
{C3, C4, C5, C6, C7}
as
{C43, C44, C45, C46, C47}
{C3, C4, C5, C6, C7}
as
{C53, C54, C55, C56, C57}
{C3, C4, C5, C6, C7}
as
{C63, C64, C65, C66, C67}
{C3, C4, C5, C6, C7}
as
{C73, C74, C75, C76, C77}
{C3, C4, C5, C6, C7}
as
{C83, C84, C85, C86, C87}
{C3, C4, C5, C6, C7}
as
{C93, C94, C95, C96, C97}
{C3, C4, C5, C6, C7}
as
{C103, C104, C105, C106, C107}
{C3, C4, C5, C6, C7}
as
{C113, C114, C115, C116, C117}
{C3, C4, C5, C6, C7}
as
{C123, C124, C125, C126, C127}
{C3, C4, C5, C6, C7}
as
{C133, C134, C135, C136, C137}
{C4, C5, C6, C7}
as
{C314, C315, C316, C317}
{C3, C4, C5, C6, C7}
as
{C403, C404, C406, C407, C405}
{C4, C5, C6, C7}
as
{C24A, C25A, C26A, C27A}
{C4, C5, C6, C7}
as
{C54A, C55A, C56A, C57A}
{C4, C5, C6, C7}
as
{C504, C507, C506, C505}
8. Others
 Sof(O402)=Sof(C403)=Sof(C404)=Sof(C406)=Sof(H40A)=Sof(H40B)=Sof(H40C)=
 Sof(C407)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C405)=Sof(H40G)=Sof(H40H)=
 Sof(H40I)=Sof(O401)=1-FVAR(1)
 Sof(O131)=Sof(O132)=Sof(C133)=Sof(C134)=Sof(C135)=Sof(H13A)=Sof(H13B)=
 Sof(H13C)=Sof(C136)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C137)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=FVAR(1)
 Sof(O1A)=Sof(O2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(H5AC)=
 Sof(C6A)=Sof(H6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=
 1-FVAR(2)
 Sof(O2)=Sof(O1)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C6)=
 Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=FVAR(2)
 Sof(C24A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(3)
 Sof(C24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(3)
 Sof(C54A)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C56A)=Sof(H56D)=
 Sof(H56E)=Sof(H56F)=Sof(C57A)=Sof(H57D)=Sof(H57E)=Sof(H57F)=1-FVAR(4)
 Sof(C54)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=FVAR(4)
 Sof(C504)=Sof(C507)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C506)=Sof(H50D)=
 Sof(H50E)=Sof(H50F)=Sof(C505)=Sof(H50G)=Sof(H50H)=Sof(H50I)=1-FVAR(5)
 Sof(C104)=Sof(C105)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C106)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=Sof(C107)=Sof(H10G)=Sof(H10H)=Sof(H10I)=FVAR(5)
 Sof(C906)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C907)=Sof(H90D)=Sof(H90E)=
 Sof(H90F)=Sof(C905)=Sof(H90G)=Sof(H90H)=Sof(H90I)=Sof(C904)=1-FVAR(6)
 Sof(C314)=Sof(C315)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C316)=Sof(H31D)=
 Sof(H31E)=Sof(H31F)=Sof(C317)=Sof(H31G)=Sof(H31H)=Sof(H31I)=FVAR(6)
 Fixed Sof: Co2Z(0.5) Cr1(0.875) Cr2(0.875) Cr3(0.875) Cr4(0.875) Cr5(0.875)
 Cr6(0.875) Cr7(0.875) Cr8(0.875) Ni1(0.125) Ni2(0.125) Ni3(0.125) Ni4(0.125)
 Ni5(0.125) Ni6(0.125) Ni7(0.125) Ni8(0.125) O31(0.5) O32(0.5) O301(0.5)
 O302(0.5) N181(0.5) C182(0.5) C183(0.5) H183(0.5) C184(0.5) H184(0.5)
 C185(0.5) H185(0.5) C186(0.5) H186(0.5) N191(0.5) C192(0.5) C193(0.5)
 H193(0.5) C194(0.5) C195(0.5) H195(0.5) C196(0.5) C303(0.5) C33(0.5) C34(0.5)
 C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) H36A(0.5) H36B(0.5) H36C(0.5)
 C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C145(0.5) H145(0.5) C144(0.5) C143(0.5)
 H143(0.5) C142(0.5) H142(0.5) C141(0.5) C146(0.5) H146(0.5) C154(0.5)
 C155(0.5) H155(0.5) C156(0.5) N151(0.5) C152(0.5) C153(0.5) H153(0.5)
 C166(0.5) N161(0.5) C162(0.5) H162(0.5) C163(0.5) H163(0.5) C164(0.5)
 H164(0.5) C165(0.5) H165(0.5) C175(0.5) H175(0.5) C171(0.5) N176(0.5)
 C172(0.5) H172(0.5) C173(0.5) H173(0.5) C174(0.5) H174(0.5) C204(0.5)
 H204(0.5) C203(0.5) H203(0.5) C202(0.5) N201(0.5) C206(0.5) H206(0.5)
 C205(0.5) H205(0.5) C214(0.5) C213(0.5) H213(0.5) C212(0.5) H212(0.5)
 C211(0.5) C216(0.5) H216(0.5) C215(0.5) H215(0.5) C304(0.5) C305(0.5)
 H30A(0.5) H30B(0.5) H30C(0.5) C306(0.5) H30D(0.5) H30E(0.5) H30F(0.5)
 C307(0.5) H30G(0.5) H30H(0.5) H30I(0.5) O602(0.5) O601(0.5) O31A(0.5)
 C33A(0.5) O32A(0.5) O4(0.5) Cl6(0.5) O17(0.5) O26(0.5) O38(0.5) C603(0.5)
 Fixed X: Cl1(0.5)
 Fixed Y: Cl1(0.65363)
 Fixed Z: Cl1(0.25)
9.a Secondary CH2 refined with riding coordinates:
 C2P(H2PA,H2PB), C222(H22D,H22E), N224(H22F,H22G), C8(H8A,H8B), C9(H9A,H9B)
9.b Me refined with riding coordinates:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C),
 C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C65(H65A,H65B,
 H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C), C76(H76A,
 H76B,H76C), C77(H77A,H77B,H77C), C85(H85A,H85B,H85C), C86(H86A,H86B,H86C),
 C87(H87A,H87B,H87C), C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C97(H97A,H97B,
 H97C), C105(H10A,H10B,H10C), C106(H10D,H10E,H10F), C107(H10G,H10H,H10I),
 C115(H11A,H11B,H11C), C116(H11D,H11E,H11F), C117(H11G,H11H,H11I), C125(H12A,
 H12B,H12C), C126(H12D,H12E,H12F), C127(H12G,H12H,H12I), C135(H13A,H13B,H13C),
 C136(H13D,H13E,H13F), C137(H13G,H13H,H13I), C305(H30A,H30B,H30C), C306(H30D,
 H30E,H30F), C307(H30G,H30H,H30I), C315(H31A,H31B,H31C), C316(H31D,H31E,H31F),
 C317(H31G,H31H,H31I), C221(H22A,H22B,H22C), C226(H22H,H22I,H22J), C406(H40A,
 H40B,H40C), C407(H40D,H40E,H40F), C405(H40G,H40H,H40I), C5A(H5AA,H5AB,H5AC),
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C25A(H25D,H25E,H25F), C26A(H26D,H26E,
 H26F), C27A(H27D,H27E,H27F), C55A(H55D,H55E,H55F), C56A(H56D,H56E,H56F),
 C57A(H57D,H57E,H57F), C507(H50A,H50B,H50C), C506(H50D,H50E,H50F), C505(H50G,
 H50H,H50I), C906(H90A,H90B,H90C), C907(H90D,H90E,H90F), C905(H90G,H90H,H90I)
9.c Aromatic/amide H refined with riding coordinates:
 C183(H183), C184(H184), C185(H185), C186(H186), C193(H193), C195(H195),
 C145(H145), C143(H143), C142(H142), C146(H146), C155(H155), C153(H153),
 C162(H162), C163(H163), C164(H164), C165(H165), C175(H175), C172(H172),
 C173(H173), C174(H174), C204(H204), C203(H203), C206(H206), C205(H205),
 C213(H213), C212(H212), C216(H216), C215(H215)
9.d Fitted hexagon refined as free rotating group:
 N181(C182,C183,C184,C185,C186), N191(C192,C193,C194,C195,C196), C145(C144,
 C143,C142,C141,C146), C154(C155,C156,N151,C152,C153), C166(N161,C162,C163,C164,
 C165), C175(C171,N176,C172,C173,C174), C204(C203,C202,N201,C206,C205),
 C214(C213,C212,C211,C216,C215)
;
_shelx_res_checksum              15941
_shelx_hkl_checksum              61239
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'