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_1548047
_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
'C174 H284 Co Cr14 F16 N6 Ni2 O64 S2, 2(C6 H16 N), C3 H6 O'
_chemical_formula_sum            'C189 H322 Co Cr14 F16 N8 Ni2 O65 S2'
_chemical_formula_weight         5019.00
_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
_atom_sites_solution_primary     direct
_cell_angle_alpha                70.4222(18)
_cell_angle_beta                 83.8761(16)
_cell_angle_gamma                77.9945(18)
_cell_formula_units_Z            2
_cell_length_a                   16.6948(3)
_cell_length_b                   29.8156(6)
_cell_length_c                   31.7036(6)
_cell_measurement_reflns_used    44625
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.4600
_cell_measurement_theta_min      2.6900
_cell_volume                     14531.7(5)
_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(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
  1 omega   51.87  216.67   1.6000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8669   79.2087 103

  2 omega   67.57  230.80   1.6003   25.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669  -70.7906 102

  3 phi    -25.79  326.21   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
 119.2097  110.0000   73.8669     -     220

  4 omega  101.07  264.30   1.6003   25.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   73.8669  149.2088 102

  5 phi   -193.77   52.63   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
  95.2494  108.0000   73.8669     -     154

  6 omega   22.32  185.52   1.6000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       40.0000   73.8669 -110.7906 102

  7 phi   -154.55  151.17   1.6006   25.0000
omega____ theta____ kappa____ phi______ frames
 146.4094  105.5000   73.8669     -     191

  8 phi     -5.13  263.67   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
 169.9494  105.0000   73.8669     -     168

  9 omega  -72.05    1.54   1.5997   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000   73.8669 -140.7912 46

 10 phi     54.80  138.00   1.6000   12.0000
omega____ theta____ kappa____ phi______ frames
 113.7294  -42.0000   73.8669     -     52

 11 omega  134.31  267.14   1.6003   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669  -55.7912 83

 12 omega  105.39  233.39   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   73.8669   54.2081 80

 13 phi     67.88  139.88   1.6000   12.0000
omega____ theta____ kappa____ phi______ frames
  96.1594   38.0000   73.8669     -     45

 14 phi    203.76  328.61   1.6006   25.0000
omega____ theta____ kappa____ phi______ frames
-133.6606  110.0000   73.8669     -     78

 15 omega  104.99  178.59   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   73.8669 -165.7912 46

 16 omega  153.84  232.25   1.6003   25.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669 -155.7906 49

 17 phi    -25.32  193.88   1.6000   15.0000
omega____ theta____ kappa____ phi______ frames
  79.8697   85.0000   73.8669     -     137

 18 omega  136.96  210.55   1.5997   25.0000
omega____ theta____ kappa____ phi______ frames
    -       90.0000   73.8669   -0.7900 46

 19 omega  169.51  247.89   1.5997   25.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8669 -105.7900 49

 20 omega   76.82  209.62   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      105.0000   73.8669  174.2088 83

 21 phi     17.23  151.63   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
 101.7594  110.5000   73.8669     -     84

 22 phi     25.66  312.17   1.6006   25.0000
omega____ theta____ kappa____ phi______ frames
  97.4494   90.0000   73.8669     -     179

 23 omega   82.45  260.08   1.6003   25.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   73.8669  109.2094 111

 24 phi   -205.79   90.21   1.6000   25.0000
omega____ theta____ kappa____ phi______ frames
 111.1694  110.5000   73.8669     -     185
;
_diffrn_measurement_device       'CrystalLogic Kappa (4 circle)'
_diffrn_measurement_device_type  'Kappa Rigaku Saturn724+'
_diffrn_measurement_method       'omega rotation'
_diffrn_orient_matrix_UB_11      -0.0141017000
_diffrn_orient_matrix_UB_12      -0.0101648000
_diffrn_orient_matrix_UB_13      0.0509118000
_diffrn_orient_matrix_UB_21      0.0294016000
_diffrn_orient_matrix_UB_22      -0.0545751000
_diffrn_orient_matrix_UB_23      0.0078299000
_diffrn_orient_matrix_UB_31      0.0886076000
_diffrn_orient_matrix_UB_32      0.0055599000
_diffrn_orient_matrix_UB_33      0.0032975000
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'Synchrotron '
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1202
_diffrn_reflns_av_unetI/netI     0.1358
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            238142
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.5593
_diffrn_reflns_theta_min         2.7081
_diffrn_source                   Synchrotron
_diffrn_source_type              'Undulator, I19, DLS, RAL'
_exptl_absorpt_coefficient_mu    5.442
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.147
_exptl_crystal_description       needle
_exptl_crystal_F_000             5254
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.865
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3030
_refine_ls_number_reflns         55952
_refine_ls_number_restraints     10938
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0984
_refine_ls_R_factor_gt           0.0697
_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^)+(0.1047P)^2^+9.2623P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1984
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                38649
_reflns_number_total             55952
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms11377-110.cif
_cod_data_source_block           shelx
_cod_database_code               1548047
_shelx_estimated_absorpt_t_max   0.773
_shelx_estimated_absorpt_t_min   0.252
_olex2_refinement_description
;
1. Shared sites
{C24_, C424}
2. Others
 Fixed Sof: Ni1_(0.5) Ni2_(0.5) Cr7_(0.5) Cr8_(0.5) Ni29(0.5) Cr40(0.5)
 Cr1A(0.5) Ni7A(0.5)
 Fixed Uiso: H5A_(0.141) H5B_(0.141) H5C_(0.141) H6A_(0.14) H6B_(0.14)
 H6C_(0.14) H7A_(0.14) H7B_(0.14) H7C_(0.14) H15A(0.166) H15B(0.166)
 H15C(0.166) H16A(0.184) H16B(0.184) H16C(0.184) H17A(0.178) H17B(0.178)
 H17C(0.178) H25A(0.139) H25B(0.139) H25C(0.139) H26A(0.142) H26B(0.142)
 H26C(0.142) H27A(0.127) H27B(0.127) H27C(0.127) H35A(0.264) H35B(0.264)
 H35C(0.264) H36A(0.28) H36B(0.28) H36C(0.28) H37A(0.25) H37B(0.25) H37C(0.25)
 H45A(0.128) H45B(0.128) H45C(0.128) H46A(0.147) H46B(0.147) H46C(0.147)
 H47A(0.153) H47B(0.153) H47C(0.153) H55A(0.148) H55B(0.148) H55C(0.148)
 H56A(0.145) H56B(0.145) H56C(0.145) H57A(0.168) H57B(0.168) H57C(0.168)
 H65A(0.199) H65B(0.199) H65C(0.199) H66A(0.146) H66B(0.146) H66C(0.146)
 H67A(0.184) H67B(0.184) H67C(0.184) H75A(0.143) H75B(0.143) H75C(0.143)
 H76A(0.135) H76B(0.135) H76C(0.135) H77A(0.168) H77B(0.168) H77C(0.168)
 H85A(0.153) H85B(0.153) H85C(0.153) H86A(0.176) H86B(0.176) H86C(0.176)
 H87A(0.135) H87B(0.135) H87C(0.135) H95A(0.256) H95B(0.256) H95C(0.256)
 H96A(0.199) H96B(0.199) H96C(0.199) H97A(0.135) H97B(0.135) H97C(0.135)
 H10A(0.203) H10B(0.203) H10C(0.203) H10D(0.195) H10E(0.195) H10F(0.195)
 H10G(0.13) H10H(0.13) H10I(0.13) H11A(0.189) H11B(0.189) H11C(0.189)
 H11D(0.21) H11E(0.21) H11F(0.21) H11G(0.219) H11H(0.219) H11I(0.219)
 H12A(0.156) H12B(0.156) H12C(0.156) H12D(0.155) H12E(0.155) H12F(0.155)
 H12G(0.184) H12H(0.184) H12I(0.184) H13A(0.154) H13B(0.154) H13C(0.154)
 H13D(0.202) H13E(0.202) H13F(0.202) H13G(0.218) H13H(0.218) H13I(0.218)
 H14A(0.126) H14B(0.126) H14C(0.126) H14D(0.14) H14E(0.14) H14F(0.14)
 H14G(0.094) H14H(0.094) H14I(0.094) H155(0.05) H160(0.05) H162(0.073)
 H163(0.095) H164(0.09) H165(0.077) H169(0.08) H170(0.094) H171(0.088)
 H172(0.073) H20A(0.14) H20B(0.14) H20C(0.14) H20D(0.14) H20E(0.14) H20F(0.14)
 H20G(0.137) H20H(0.137) H20I(0.137) H21A(0.207) H21B(0.207) H21C(0.207)
 H21D(0.23) H21E(0.23) H21F(0.23) H21G(0.217) H21H(0.217) H21I(0.217)
 H22A(0.19) H22B(0.19) H22C(0.19) H22D(0.167) H22E(0.167) H22F(0.167)
 H22G(0.117) H22H(0.117) H22I(0.117) H23A(0.25) H23B(0.25) H23C(0.25)
 H23D(0.214) H23E(0.214) H23F(0.214) H23G(0.169) H23H(0.169) H23I(0.169)
 H24A(0.122) H24B(0.122) H24C(0.122) H24D(0.128) H24E(0.128) H24F(0.128)
 H24G(0.151) H24H(0.151) H24I(0.151) H25D(0.141) H25E(0.141) H25F(0.141)
 H25G(0.12) H25H(0.12) H25I(0.12) H25J(0.125) H25K(0.125) H25L(0.125)
 H26D(0.151) H26E(0.151) H26F(0.151) H26G(0.165) H26H(0.165) H26I(0.165)
 H26J(0.162) H26K(0.162) H26L(0.162) H27D(0.198) H27E(0.198) H27F(0.198)
 H27G(0.231) H27H(0.231) H27I(0.231) H27J(0.242) H27K(0.242) H27L(0.242)
 H28A(0.185) H28B(0.185) H28C(0.185) H28D(0.202) H28E(0.202) H28F(0.202)
 H28G(0.105) H28H(0.105) H28I(0.105) H29A(0.195) H29B(0.195) H29C(0.195)
 H29D(0.146) H29E(0.146) H29F(0.146) H29G(0.184) H29H(0.184) H29I(0.184)
 H30A(0.175) H30B(0.175) H30C(0.175) H30D(0.197) H30E(0.197) H30F(0.197)
 H30G(0.174) H30H(0.174) H30I(0.174) H31A(0.176) H31B(0.176) H31C(0.176)
 H31D(0.129) H31E(0.129) H31F(0.129) H31G(0.176) H31H(0.176) H31I(0.176)
 H32A(0.175) H32B(0.175) H32C(0.175) H32D(0.173) H32E(0.173) H32F(0.173)
 H32G(0.124) H32H(0.124) H32I(0.124) H33A(0.151) H33B(0.151) H33C(0.151)
 H33D(0.159) H33E(0.159) H33F(0.159) H33G(0.148) H33H(0.148) H33I(0.148)
 H34A(0.202) H34B(0.202) H34C(0.202) H34D(0.231) H34E(0.231) H34F(0.231)
 H34G(0.217) H34H(0.217) H34I(0.217) H355(0.051) H356(0.053) H358(0.054)
 H359(0.048) H40A(0.141) H40B(0.141) H40C(0.141) H40D(0.136) H40E(0.136)
 H40F(0.136) H40G(0.14) H40H(0.14) H40I(0.14) H41A(0.177) H41B(0.177)
 H41C(0.177) H41D(0.182) H41E(0.182) H41F(0.182) H41G(0.175) H41H(0.175)
 H41I(0.175) H42A(0.151) H42B(0.151) H42C(0.151) H42D(0.122) H42E(0.122)
 H42F(0.122) H42G(0.134) H42H(0.134) H42I(0.134) H43A(0.156) H43B(0.156)
 H43C(0.156) H43D(0.158) H43E(0.158) H43F(0.158) H43G(0.125) H43H(0.125)
 H43I(0.125) H44A(0.13) H44B(0.13) H44C(0.13) H44D(0.145) H44E(0.145)
 H44F(0.145) H44G(0.139) H44H(0.139) H44I(0.139) H45D(0.154) H45E(0.154)
 H45F(0.154) H45G(0.167) H45H(0.167) H45I(0.167) H45J(0.145) H45K(0.145)
 H45L(0.145) H46D(0.169) H46E(0.169) H46F(0.169) H46G(0.208) H46H(0.208)
 H46I(0.208) H46J(0.173) H46K(0.173) H46L(0.173) H47D(0.17) H47E(0.17)
 H47F(0.17) H47G(0.156) H47H(0.156) H47I(0.156) H47J(0.208) H47K(0.208)
 H47L(0.208) H48A(0.142) H48B(0.142) H48C(0.142) H48D(0.145) H48E(0.145)
 H48F(0.145) H48G(0.142) H48H(0.142) H48I(0.142) H49A(0.117) H49B(0.117)
 H49C(0.117) H49D(0.15) H49E(0.15) H49F(0.15) H49G(0.144) H49H(0.144)
 H49I(0.144) H51A(0.114) H51B(0.114) H50A(0.134) H50B(0.134) H50C(0.134)
 H50D(0.181) H50E(0.181) H50F(0.077) H50G(0.077) H51C(0.081) H51D(0.081)
 H51E(0.133) H51F(0.133) H51G(0.177) H51H(0.177) H51I(0.177) H50H(0.116)
 H50I(0.116) H50J(0.176) H50K(0.176) H50L(0.176) H50M(0.16) H50N(0.16)
 H50O(0.078) H50P(0.078) H50Q(0.075) H50R(0.075) H50S(0.141) H50T(0.141)
 H50U(0.117) H50V(0.117) H50W(0.117) H52A(0.305) H52B(0.305) H52C(0.305)
 H52D(0.293) H52E(0.293) H52F(0.293)
 Fixed X: H5A_(0.9663) H5B_(0.968) H5C_(0.8825) H6A_(0.8499) H6B_(0.9343)
 H6C_(0.9142) H7A_(1.0637) H7B_(1.0446) H7C_(1.0663) H15A(0.485) H15B(0.5588)
 H15C(0.4867) H16A(0.472) H16B(0.4736) H16C(0.5375) H17A(0.6512) H17B(0.5902)
 H17C(0.6638) H25A(0.7244) H25B(0.8016) H25C(0.8081) H26A(0.7214) H26B(0.8032)
 H26C(0.7988) H27A(0.9257) H27B(0.93) H27C(0.9207) H35A(0.5826) H35B(0.5051)
 H35C(0.5537) H36A(0.3709) H36B(0.4244) H36C(0.3765) H37A(0.504) H37B(0.4204)
 H37C(0.424) H45A(0.3432) H45B(0.3323) H45C(0.2928) H46A(0.4272) H46B(0.381)
 H46C(0.4786) H47A(0.37) H47B(0.4112) H47C(0.4677) H55A(0.8003) H55B(0.8581)
 H55C(0.8504) H56A(0.6708) H56B(0.7168) H56C(0.6423) H57A(0.7283) H57B(0.8049)
 H57C(0.8135) H65A(0.4845) H65B(0.4651) H65C(0.3948) H66A(0.3657) H66B(0.4229)
 H66C(0.3336) H67A(0.3407) H67B(0.3017) H67C(0.3706) H75A(0.8196) H75B(0.7708)
 H75C(0.7635) H76A(0.6497) H76B(0.7476) H76C(0.6939) H77A(0.5709) H77B(0.6112)
 H77C(0.6186) H85A(0.6225) H85B(0.5449) H85C(0.532) H86A(0.6669) H86B(0.5784)
 H86C(0.6158) H87A(0.4656) H87B(0.4913) H87C(0.4528) H95A(1.0236) H95B(1.026)
 H95C(1.0144) H96A(0.8128) H96B(0.8949) H96C(0.8847) H97A(0.8104) H97B(0.8822)
 H97C(0.8904) H10A(1.1134) H10B(1.1444) H10C(1.0636) H10D(1.0686) H10E(1.1484)
 H10F(1.1178) H10G(0.9858) H10H(0.9815) H10I(1.0643) H11A(1.2518) H11B(1.2959)
 H11C(1.2316) H11D(1.1564) H11E(1.2511) H11F(1.2109) H11G(1.1155) H11H(1.145)
 H11I(1.2096) H12A(0.8796) H12B(0.9586) H12C(0.8771) H12D(0.762) H12E(0.7549)
 H12F(0.7522) H12G(0.9577) H12H(0.8755) H12I(0.8804) H13A(1.121) H13B(1.1838)
 H13C(1.1943) H13D(1.0215) H13E(1.0928) H13F(1.017) H13G(1.1803) H13H(1.1212)
 H13I(1.195) H14A(1.0397) H14B(1.0415) H14C(1.1138) H14D(1.1457) H14E(1.2074)
 H14F(1.2186) H14G(1.137) H14H(1.2127) H14I(1.2029) H155(0.5835) H160(0.751)
 H162(0.4491) H163(0.3079) H164(0.2265) H165(0.2867) H169(0.5218) H170(0.6433)
 H171(0.7679) H172(0.7642) H20A(0.2684) H20B(0.2195) H20C(0.1824) H20D(0.2126)
 H20E(0.2555) H20F(0.1755) H20G(0.335) H20H(0.2496) H20I(0.3292) H21A(0.3064)
 H21B(0.3514) H21C(0.4041) H21D(0.2961) H21E(0.394) H21F(0.3399) H21G(0.2197)
 H21H(0.2629) H21I(0.2666) H22A(0.4281) H22B(0.4659) H22C(0.4691) H22D(0.6692)
 H22E(0.6274) H22F(0.629) H22G(0.5991) H22H(0.5417) H22I(0.5015) H23A(0.6131)
 H23B(0.5531) H23C(0.5286) H23D(0.5884) H23E(0.5133) H23F(0.5367) H23G(0.7098)
 H23H(0.6614) H23I(0.7256) H24A(0.5524) H24B(0.6073) H24C(0.5956) H24D(0.6151)
 H24E(0.662) H24F(0.7125) H24G(0.8005) H24H(0.7503) H24I(0.762) H25D(0.9329)
 H25E(0.8991) H25F(0.8527) H25G(1.0765) H25H(1.0356) H25I(1.0696) H25J(1.0122)
 H25K(1.0091) H25L(0.9277) H26D(0.9365) H26E(1.0234) H26F(1.0188) H26G(0.8791)
 H26H(0.9608) H26I(0.928) H26J(1.1015) H26K(1.0603) H26L(1.0929) H27D(1.2044)
 H27E(1.2877) H27F(1.2055) H27G(1.2218) H27H(1.3028) H27I(1.2284) H27J(1.2124)
 H27K(1.222) H27L(1.2969) H28A(1.0679) H28B(1.0663) H28C(1.0427) H28D(0.9337)
 H28E(0.9046) H28F(0.8492) H28G(0.8499) H28H(0.9089) H28I(0.9342) H29A(1.1849)
 H29B(1.1702) H29C(1.2211) H29D(1.1094) H29E(1.1478) H29F(1.0508) H29G(1.0723)
 H29H(1.025) H29I(1.1214) H30A(0.9915) H30B(1.0722) H30C(1.0766) H30D(1.1332)
 H30E(1.1313) H30F(1.0859) H30G(0.9198) H30H(0.9544) H30I(0.9997) H31A(0.8975)
 H31B(0.9179) H31C(0.9158) H31D(0.7662) H31E(0.7864) H31F(0.7016) H31G(0.7648)
 H31H(0.6984) H31I(0.7803) H32A(0.6941) H32B(0.7377) H32C(0.7919) H32D(0.8618)
 H32E(0.8061) H32F(0.8085) H32G(0.6129) H32H(0.6565) H32I(0.6541) H33A(0.4567)
 H33B(0.4201) H33C(0.5113) H33D(0.4758) H33E(0.3812) H33F(0.406) H33G(0.3394)
 H33H(0.3206) H33I(0.2995) H34A(0.7425) H34B(0.7444) H34C(0.7335) H34D(0.6244)
 H34E(0.6153) H34F(0.5393) H34G(0.6128) H34H(0.5318) H34I(0.6065) H355(0.4855)
 H356(0.4875) H358(0.4339) H359(0.4349) H40A(1.0375) H40B(0.9788) H40C(1.0469)
 H40D(0.9512) H40E(1.0195) H40F(1.0324) H40G(0.8484) H40H(0.8552) H40I(0.9149)
 H41A(0.6899) H41B(0.6124) H41C(0.6354) H41D(0.5374) H41E(0.5514) H41F(0.6283)
 H41G(0.4602) H41H(0.498) H41I(0.4711) H42A(0.764) H42B(0.853) H42C(0.8441)
 H42D(0.8907) H42E(0.9262) H42F(0.9342) H42G(0.7591) H42H(0.7108) H42I(0.7914)
 H43A(1.0211) H43B(1.0817) H43C(1.0002) H43D(1.0839) H43E(1.1652) H43F(1.1589)
 H43G(1.1271) H43H(1.1875) H43I(1.1919) H44A(1.0639) H44B(1.036) H44C(1.004)
 H44D(0.8286) H44E(0.8563) H44F(0.8902) H44G(1.0174) H44H(0.9252) H44I(0.9882)
 H45D(1.1167) H45E(1.0859) H45F(1.1132) H45G(0.946) H45H(1.0345) H45I(1.0269)
 H45J(0.9029) H45K(0.9576) H45L(0.9901) H46D(0.3643) H46E(0.318) H46F(0.4142)
 H46G(0.3929) H46H(0.2964) H46I(0.3297) H46J(0.2671) H46K(0.252) H46L(0.219)
 H47D(0.5336) H47E(0.4471) H47F(0.5009) H47G(0.6614) H47H(0.635) H47I(0.6667)
 H47J(0.4465) H47K(0.5295) H47L(0.4997) H48A(0.2058) H48B(0.1599) H48C(0.2204)
 H48D(0.3049) H48E(0.209) H48F(0.2518) H48G(0.3413) H48H(0.304) H48I(0.2453)
 H49A(0.4177) H49B(0.4877) H49C(0.5024) H49D(0.3198) H49E(0.3357) H49F(0.3882)
 H49G(0.3443) H49H(0.4277) H49I(0.3596) H51A(0.7597) H51B(0.8252) H50A(0.6184)
 H50B(0.6508) H50C(0.5809) H50D(0.6711) H50E(0.7402) H50F(0.6764) H50G(0.7478)
 H51C(0.8458) H51D(0.7742) H51E(0.9239) H51F(0.8521) H51G(0.9476) H51H(0.865)
 H51I(0.9388) H50H(0.6684) H50I(0.6643) H50J(0.7608) H50K(0.8196) H50L(0.8249)
 H50M(0.6948) H50N(0.6887) H50O(0.7936) H50P(0.7885) H50Q(0.7552) H50R(0.7567)
 H50S(0.6247) H50T(0.6256) H50U(0.6364) H50V(0.7198) H50W(0.7162) H52A(0.2466)
 H52B(0.2972) H52C(0.2032) H52D(0.2806) H52E(0.2629) H52F(0.354)
 Fixed Y: H5A_(0.3903) H5B_(0.4433) H5C_(0.4283) H6A_(0.4988) H6B_(0.5145)
 H6C_(0.5076) H7A_(0.4026) H7B_(0.4495) H7C_(0.4549) H15A(0.3785) H15B(0.3741)
 H15C(0.4206) H16A(0.4374) H16B(0.4805) H16C(0.4722) H17A(0.4679) H17B(0.4754)
 H17C(0.4298) H25A(0.208) H25B(0.1802) H25C(0.1866) H26A(0.2874) H26B(0.2672)
 H26C(0.3136) H27A(0.2688) H27B(0.2226) H27C(0.2172) H35A(0.1827) H35B(0.1599)
 H35C(0.1418) H36A(0.2149) H36B(0.1614) H36C(0.1797) H37A(0.2632) H37B(0.2779)
 H37C(0.2431) H45A(0.2677) H45B(0.316) H45C(0.3174) H46A(0.2569) H46B(0.3069)
 H46C(0.2969) H47A(0.3837) H47B(0.3819) H47C(0.3742) H55A(0.0249) H55B(0.0557)
 H55C(0.0029) H56A(0.0121) H56B(-0.0096) H56C(0.0354) H57A(0.0813) H57B(0.0375)
 H57C(0.0903) H65A(0.0381) H65B(0.0558) H65C(0.0398) H66A(0.1373) H66B(0.0857)
 H66C(0.0888) H67A(0.1708) H67B(0.1248) H67C(0.1409) H75A(-0.0144) H75B(-
 0.0275) H75C(-0.055) H76A(0.0469) H76B(0.033) H76C(-0.0083) H77A(0.0256) H77B(-
 0.0304) H77C(-0.0027) H85A(0.1561) H85B(0.1433) H85C(0.1825) H86A(0.2332)
 H86B(0.2615) H86C(0.2733) H87A(0.2032) H87B(0.2548) H87C(0.2425) H95A(0.1484)
 H95B(0.0936) H95C(0.108) H96A(0.1768) H96B(0.199) H96C(0.1591) H97A(0.0961)
 H97B(0.0742) H97C(0.0607) H10A(0.0816) H10B(0.0379) H10C(0.0382) H10D(0.1338)
 H10E(0.0946) H10F(0.1388) H10G(0.0697) H10H(0.0318) H10I(0.0292) H11A(0.2357)
 H11B(0.2426) H11C(0.2865) H11D(0.1688) H11E(0.1733) H11F(0.1631) H11G(0.2431)
 H11H(0.2914) H11I(0.2479) H12A(0.4182) H12B(0.4014) H12C(0.4327) H12D(0.3823)
 H12E(0.3996) H12F(0.3445) H12G(0.3368) H12H(0.3165) H12I(0.3714) H13A(0.4337)
 H13B(0.3912) H13C(0.4464) H13D(0.4857) H13E(0.5023) H13F(0.4856) H13G(0.3811)
 H13H(0.4188) H13I(0.4356) H14A(0.2689) H14B(0.2189) H14C(0.2245) H14D(0.1944)
 H14E(0.2297) H14F(0.2009) H14G(0.3217) H14H(0.2781) H14I(0.3072) H155(0.4501)
 H160(0.4616) H162(0.4773) H163(0.5034) H164(0.5359) H165(0.5451) H169(0.5504)
 H170(0.5552) H171(0.5268) H172(0.4978) H20A(0.9475) H20B(0.9035) H20C(0.9547)
 H20D(0.8622) H20E(0.879) H20F(0.9127) H20G(0.9734) H20H(0.9811) H20I(0.9479)
 H21A(0.9088) H21B(0.9381) H21C(0.8969) H21D(0.825) H21E(0.812) H21F(0.796)
 H21G(0.8866) H21H(0.8613) H21I(0.9167) H22A(0.9951) H22B(1.0426) H22C(1.0203)
 H22D(0.9713) H22E(1.0042) H22F(1.0268) H22G(0.9653) H22H(1.0177) H22I(0.9701)
 H23A(0.7338) H23B(0.6959) H23C(0.7497) H23D(0.68) H23E(0.7171) H23F(0.6631)
 H23G(0.6542) H23H(0.6359) H23I(0.6709) H24A(0.9056) H24B(0.9459) H24C(0.9275)
 H24D(0.8235) H24E(0.8438) H24F(0.8082) H24G(0.8676) H24H(0.9031) H24I(0.9222)
 H25D(0.9583) H25E(0.9188) H25F(0.9386) H25G(0.8503) H25H(0.8659) H25I(0.9049)
 H25J(0.8786) H25K(0.9327) H25L(0.9167) H26D(0.7712) H26E(0.7757) H26F(0.7395)
 H26G(0.6984) H26H(0.6666) H26I(0.6535) H26J(0.7035) H26K(0.6568) H26L(0.6693)
 H27D(0.7759) H27E(0.7378) H27F(0.7298) H27G(0.6481) H27H(0.6569) H27I(0.6428)
 H27J(0.7681) H27K(0.7167) H27L(0.7302) H28A(0.5874) H28B(0.5669) H28C(0.5359)
 H28D(0.6181) H28E(0.5674) H28F(0.6165) H28G(0.5805) H28H(0.5317) H28I(0.5618)
 H29A(0.6354) H29B(0.6676) H29C(0.6135) H29D(0.5674) H29E(0.5432) H29F(0.5524)
 H29G(0.6464) H29H(0.6023) H29I(0.5918) H30A(0.8619) H30B(0.8719) H30C(0.8252)
 H30D(0.771) H30E(0.8181) H30F(0.7757) H30G(0.8681) H30H(0.8357) H30I(0.8781)
 H31A(0.7089) H31B(0.6809) H31C(0.738) H31D(0.7682) H31E(0.795) H31F(0.7759)
 H31G(0.6793) H31H(0.6896) H31I(0.6503) H32A(0.5953) H32B(0.5421) H32C(0.5816)
 H32D(0.5685) H32E(0.5299) H32F(0.5756) H32G(0.6059) H32H(0.5988) H32I(0.5528)
 H33A(0.7493) H33B(0.7006) H33C(0.6986) H33D(0.6569) H33E(0.6611) H33F(0.6837)
 H33G(0.7886) H33H(0.7584) H33I(0.7413) H34A(0.8609) H34B(0.8915) H34C(0.9185)
 H34D(0.8614) H34E(0.9188) H34F(0.8961) H34G(0.9422) H34H(0.9457) H34I(0.9696)
 H355(0.6726) H356(0.5919) H358(0.6213) H359(0.7024) H40A(0.425) H40B(0.386)
 H40C(0.389) H40D(0.5019) H40E(0.4971) H40F(0.4613) H40G(0.4976) H40H(0.4537)
 H40I(0.4921) H41A(0.4181) H41B(0.4399) H41C(0.3827) H41D(0.4738) H41E(0.4947)
 H41F(0.4755) H41G(0.4158) H41H(0.3799) H41I(0.4366) H42A(0.187) H42B(0.1842)
 H42C(0.1718) H42D(0.2936) H42E(0.2397) H42F(0.2537) H42G(0.2881) H42H(0.2463)
 H42I(0.2335) H43A(0.5604) H43B(0.5561) H43C(0.5967) H43D(0.6622) H43E(0.6216)
 H43F(0.6659) H43G(0.5701) H43H(0.6076) H43I(0.5617) H44A(0.8704) H44B(0.9277)
 H44C(0.8915) H44D(0.9324) H44E(0.9313) H44F(0.9663) H44G(0.8764) H44H(0.901)
 H44I(0.9337) H45D(0.7206) H45E(0.767) H45F(0.7148) H45G(0.663) H45H(0.6546)
 H45I(0.6553) H45J(0.7429) H45K(0.7839) H45L(0.7365) H46D(0.8284) H46E(0.876)
 H46F(0.8692) H46G(0.9483) H46H(0.956) H46I(0.9575) H46J(0.8428) H46K(0.893)
 H46L(0.891) H47D(0.9969) H47E(1.0029) H47F(1.0446) H47G(0.9788) H47H(1.0278)
 H47I(0.9778) H47J(0.9957) H47K(0.987) H47L(1.0376) H48A(0.8684) H48B(0.9238)
 H48C(0.904) H48D(0.9203) H48E(0.9352) H48F(0.8793) H48G(0.9697) H48H(0.9689)
 H48I(0.988) H49A(0.6878) H49B(0.6695) H49C(0.7073) H49D(0.7121) H49E(0.7506)
 H49F(0.6967) H49G(0.7705) H49H(0.7915) H49I(0.8081) H51A(0.2839) H51B(0.2846)
 H50A(0.3804) H50B(0.3323) H50C(0.3327) H50D(0.3457) H50E(0.3441) H50F(0.2674)
 H50G(0.2665) H51C(0.2061) H51D(0.2053) H51E(0.2273) H51F(0.23) H51G(0.1661)
 H51H(0.1488) H51I(0.1467) H50H(0.7954) H50I(0.7834) H50J(0.9247) H50K(0.8779)
 H50L(0.8913) H50M(0.8771) H50N(0.8642) H50O(0.811) H50P(0.7983) H50Q(0.7155)
 H50R(0.7285) H50S(0.706) H50T(0.7195) H50U(0.6372) H50V(0.6479) H50W(0.6343)
 H52A(0.4307) H52B(0.474) H52C(0.4836) H52D(0.3773) H52E(0.391) H52F(0.3855)
 Fixed Z: H5A_(0.0476) H5B_(0.0127) H5C_(0.0345) H6A_(0.0623) H6B_(0.0393)
 H6C_(0.0914) H7A_(0.0949) H7B_(0.1107) H7C_(0.0591) H15A(0.0708) H15B(0.0349)
 H15C(0.0236) H16A(0.1106) H16B(0.0641) H16C(0.1014) H17A(0.0475) H17B(0.009)
 H17C(0.0208) H25A(0.1032) H25B(0.1336) H25C(0.0812) H26A(0.0495) H26B(0.0253)
 H26C(0.0407) H27A(0.0901) H27B(0.0745) H27C(0.1267) H35A(0.108) H35B(0.1055)
 H35C(0.1509) H36A(0.1756) H36B(0.192) H36C(0.1464) H37A(0.0834) H37B(0.1095)
 H37C(0.0801) H45A(0.2716) H45B(0.2293) H45C(0.2772) H46A(0.3324) H46B(0.3391)
 H46C(0.3317) H47A(0.2726) H47B(0.2251) H47C(0.2656) H55A(0.346) H55B(0.3089)
 H55C(0.3093) H56A(0.3254) H56B(0.2877) H56C(0.2748) H57A(0.2169) H57B(0.2292)
 H57C(0.2283) H65A(0.3661) H65B(0.3141) H65C(0.3514) H66A(0.3924) H66B(0.4134)
 H66C(0.3973) H67A(0.3161) H67B(0.3201) H67C(0.2819) H75A(0.4862) H75B(0.4524)
 H75C(0.5051) H76A(0.5344) H76B(0.5333) H76C(0.5557) H77A(0.4831) H77B(0.5029)
 H77C(0.4502) H85A(0.5258) H85B(0.5098) H85C(0.5353) H86A(0.4868) H86B(0.4971)
 H86C(0.4467) H87A(0.447) H87B(0.4224) H87C(0.4725) H95A(0.5341) H95B(0.5369)
 H95C(0.5817) H96A(0.5631) H96B(0.55) H96C(0.5978) H97A(0.5665) H97B(0.6014)
 H97C(0.5562) H10A(0.4336) H10B(0.4138) H10C(0.4458) H10D(0.3194) H10E(0.3386)
 H10F(0.3577) H10G(0.3374) H10H(0.3868) H10I(0.3565) H11A(0.3651) H11B(0.4043)
 H11C(0.3745) H11D(0.4649) H11E(0.4604) H11F(0.4216) H11G(0.4771) H11H(0.445)
 H11I(0.475) H12A(0.3579) H12B(0.3878) H12C(0.4023) H12D(0.3818) H12E(0.425)
 H12F(0.4309) H12G(0.4599) H12H(0.4801) H12I(0.474) H13A(0.189) H13B(0.2214)
 H13C(0.209) H13D(0.2159) H13E(0.2338) H13F(0.2666) H13G(0.2996) H13H(0.3203)
 H13I(0.2859) H14A(0.1587) H14B(0.1988) H14C(0.1611) H14D(0.2582) H14E(0.2561)
 H14F(0.2207) H14G(0.1546) H14H(0.1573) H14I(0.1923) H155(0.2008) H160(0.2789)
 H162(0.1823) H163(0.1707) H164(0.2233) H165(0.2802) H169(0.3979) H170(0.4225)
 H171(0.39) H172(0.3295) H20A(0.1765) H20B(0.1899) H20C(0.1549) H20D(0.1341)
 H20E(0.0852) H20F(0.0982) H20G(0.1012) H20H(0.0787) H20I(0.0648) H21A(0.3769)
 H21B(0.332) H21C(0.3708) H21D(0.3918) H21E(0.3881) H21F(0.3587) H21G(0.3299)
 H21H(0.2939) H21I(0.2863) H22A(0.1923) H22B(0.1662) H22C(0.2196) H22D(0.1861)
 H22E(0.2162) H22F(0.1627) H22G(0.124) H22H(0.1111) H22I(0.128) H23A(0.4447)
 H23B(0.4534) H23C(0.4196) H23D(0.346) H23E(0.3584) H23F(0.3922) H23G(0.3825)
 H23H(0.4296) H23I(0.4234) H24A(0.3978) H24B(0.3737) H24C(0.4272) H24D(0.4424)
 H24E(0.4716) H24F(0.4459) H24G(0.4087) H24H(0.4346) H24I(0.3811) H25D(0.2542)
 H25E(0.2965) H25F(0.2504) H25G(0.2602) H25H(0.3023) H25I(0.2596) H25J(0.1904)
 H25K(0.1902) H25L(0.1822) H26D(0.4306) H26E(0.4044) H26F(0.4546) H26G(0.4464)
 H26H(0.471) H26I(0.4318) H26J(0.3814) H26K(0.3925) H26L(0.4321) H27D(0.2402)
 H27E(0.2542) H27F(0.2845) H27G(0.2762) H27H(0.245) H27I(0.2273) H27J(0.1679)
 H27K(0.1606) H27L(0.1783) H28A(0.3279) H28B(0.2874) H28C(0.3374) H28D(0.3636)
 H28E(0.3743) H28F(0.3451) H28G(0.2859) H28H(0.3126) H28I(0.2626) H29A(0.1247)
 H29B(0.0735) H29C(0.0855) H29D(0.1616) H29E(0.1241) H29F(0.1339) H29G(0.0313)
 H29H(0.0553) H29I(0.0438) H30A(0.1014) H30B(0.0703) H30C(0.1142) H30D(0.0682)
 H30E(0.0249) H30F(0.0252) H30G(0.0382) H30H(0.0066) H30I(0.0064) H31A(-0.077)
 H31B(-0.0255) H31C(-0.046) H31D(-0.0961) H31E(-0.0634) H31F(-0.0569) H31G(-
 0.0667) H31H(-0.0292) H31I(-0.0148) H32A(0.0845) H32B(0.1129) H32C(0.0852)
 H32D(0.1555) H32E(0.1834) H32F(0.1986) H32G(0.1507) H32H(0.1956) H32I(0.1809)
 H33A(-0.0136) H33B(0.0003) H33C(0.0129) H33D(0.0922) H33E(0.0838) H33F(0.1187)
 H33G(0.0299) H33H(0.0809) H33I(0.0413) H34A(-0.0094) H34B(0.0233) H34C(-
 0.0292) H34D(-0.0415) H34E(-0.0644) H34F(-0.0367) H34G(0.0402) H34H(0.0156)
 H34I(-0.0125) H355(0.1825) H356(0.2232) H358(0.3353) H359(0.2994) H40A(0.0356)
 H40B(0.0556) H40C(0.086) H40D(0.0998) H40E(0.0613) H40F(0.1116) H40G(0.0553)
 H40H(0.036) H40I(0.0163) H41A(0.0259) H41B(-0.0052) H41C(0.0195) H41D(0.0906)
 H41E(0.0374) H41F(0.069) H41G(0.0837) H41H(0.0558) H41I(0.0303) H42A(0.1348)
 H42B(0.151) H42C(0.1066) H42D(0.0609) H42E(0.0602) H42F(0.1039) H42G(0.0392)
 H42H(0.0689) H42I(0.0398) H43A(0.1184) H43B(0.0768) H43C(0.0691) H43D(0.0337)
 H43E(0.0404) H43F(0.0591) H43G(0.1596) H43H(0.1369) H43I(0.1208) H44A(0.2306)
 H44B(0.2085) H44C(0.1895) H44D(0.2533) H44E(0.2037) H44F(0.2235) H44G(0.3039)
 H44H(0.3128) H44I(0.2827) H45D(0.4194) H45E(0.3775) H45F(0.3712) H45G(0.4271)
 H45H(0.4465) H45I(0.3964) H45J(0.4431) H45K(0.4225) H45L(0.4632) H46D(0.3833)
 H46E(0.3945) H46F(0.3819) H46G(0.3197) H46H(0.3314) H46I(0.2818) H46J(0.3262)
 H46K(0.286) H46L(0.3358) H47D(0.2506) H47E(0.23) H47F(0.2104) H47G(0.2111)
 H47H(0.1709) H47I(0.1607) H47J(0.1542) H47K(0.1254) H47L(0.1347) H48A(0.1605)
 H48B(0.1452) H48C(0.186) H48D(0.0572) H48E(0.0676) H48F(0.0823) H48G(0.096)
 H48H(0.1448) H48I(0.1032) H49A(0.0165) H49B(0.0524) H49C(0.004) H49D(0.0718)
 H49E(0.0936) H49F(0.1083) H49G(-0.0051) H49H(-0.016) H49I(0.018) H51A(0.2555)
 H51B(0.2819) H50A(0.3323) H50B(0.3723) H50C(0.3413) H50D(0.2814) H50E(0.3127)
 H50F(0.3143) H50G(0.344) H51C(0.3124) H51D(0.2836) H51E(0.2518) H51F(0.2215)
 H51G(0.2248) H51H(0.249) H51I(0.2784) H50H(0.2163) H50I(0.1757) H50J(0.1136)
 H50K(0.1064) H50L(0.1507) H50M(0.1727) H50N(0.1284) H50O(0.1969) H50P(0.1525)
 H50Q(0.2009) H50R(0.2455) H50S(0.2171) H50T(0.2616) H50U(0.2795) H50V(0.2914)
 H50W(0.247) H52A(0.0429) H52B(0.0269) H52C(0.0437) H52D(0.1031) H52E(0.1484)
 H52F(0.1267)
;
_shelx_res_checksum              21646
_shelx_hkl_checksum              59523
_olex2_submission_special_instructions 'No special instructions were received'