Making hybrid [n]-rotaxanes as supramolecular arrays of molecular electron spin qubits
Antonio Fernandez; Jesus Ferrando-Soria; Eufemio Moreno Pineda; Floriana Tuna; Inigo J. Vitorica-Yrezabal; Christiane Knappke; Jakub Ujma; Christopher A. Muryn; Grigore A. Timco; Perdita E. Barran; Arzhang Ardavan; Richard E.P. Winpenny; Nature Communications 7 (2016) 10240–; doi:10.1038/ncomms10240

data_1548192
_publ_section_title
;
 Making hybrid [n]-rotaxanes as supramolecular arrays of molecular
 electron spin qubits
;
_journal_name_full               'Nature Communications'
_journal_page_first              10240
_journal_paper_doi               10.1038/ncomms10240
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety
'2(C80 H144 Cr7 F8 Ni O32), C62 H51 Cu F12 N4 O4, 2.5(C3 H6 O)'
_chemical_formula_sum            'C229.5 H354 Cr14 Cu F28 N4 Ni2 O70.5'
_chemical_formula_weight         5738.11
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2bc 2ac'
_space_group_name_H-M_alt        'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.9075(3)
_cell_length_b                   29.7016(2)
_cell_length_c                   78.0320(9)
_cell_measurement_reflns_used    67430
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.0060
_cell_measurement_theta_min      2.0050
_cell_volume                     66998.2(11)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
During the unite cell collection no diffraction was observed above 0.9 A,
we therefore collected the data up to this resolution.

  1 omega   50.21  238.71   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672 -115.7903 377

  2 phi     69.70  333.45   0.5005   15.0000
omega____ theta____ kappa____ phi______ frames
 160.6497   85.0000   73.8672     -     527

  3 phi   -205.79  153.93   0.5003   15.0000
omega____ theta____ kappa____ phi______ frames
 116.4297   83.0000   73.8672     -     719

  4 omega   95.71  238.71   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       80.0000   73.8672   29.2105 286

  5 phi      7.10  329.80   0.5003   15.0000
omega____ theta____ kappa____ phi______ frames
  60.3697   90.0000   73.8672     -     645

  6 omega   61.15  178.65   0.5000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       20.0000   73.8672  169.2091 235

  7 omega   61.92  225.92   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       75.0000   73.8672 -175.7898 328

  8 phi    150.03  270.64   0.5005   10.0000
omega____ theta____ kappa____ phi______ frames
   7.2797    5.0000   73.8672     -     241

  9 omega  -84.57   47.43   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -75.0000   73.8672  -70.7903 264

 10 omega  107.66  236.66   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       95.0000   73.8672   84.2094 258

 11 omega   70.86  151.86   0.5000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       95.5000   73.8672 -150.7895 162
;
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       '\w and \p scans'
_diffrn_orient_matrix_UB_11      -0.0296944000
_diffrn_orient_matrix_UB_12      -0.0373290000
_diffrn_orient_matrix_UB_13      0.0081511000
_diffrn_orient_matrix_UB_21      0.0135511000
_diffrn_orient_matrix_UB_22      0.0168908000
_diffrn_orient_matrix_UB_23      0.0179806000
_diffrn_orient_matrix_UB_31      -0.0421449000
_diffrn_orient_matrix_UB_32      0.0317888000
_diffrn_orient_matrix_UB_33      0.0000212000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.2128
_diffrn_reflns_av_unetI/netI     0.0739
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       86
_diffrn_reflns_limit_l_min       -86
_diffrn_reflns_number            545172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         1.869
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.419
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) 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    1.138
_exptl_crystal_description       block
_exptl_crystal_F_000             23968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.225
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3339
_refine_ls_number_reflns         48103
_refine_ls_number_restraints     696
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1588
_refine_ls_R_factor_gt           0.1164
_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^)+(0.1540P)^2^+526.5532P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3052
_refine_ls_wR_factor_ref         0.3377
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                30971
_reflns_number_total             48103
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms10240-s2.cif
_cod_data_source_block           3-Rotaxane
_cod_original_formula_sum        'C229.50 H354 Cr14 Cu F28 N4 Ni2 O70.50'
_cod_database_code               1548192
_reflns_odcompleteness_completeness 93.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Shared sites
{Ni9, Cr9}
{Cr10, Ni10}
{Ni11, Cr11}
{Cr12, Ni12}
{Ni13, Cr13}
{Cr14, Ni14}
{Ni15, Cr15}
{Cr16, Ni16}
{O2, O3}
{Cr1, Ni1}
{Cr2, Ni2}
{Ni3, Cr3}
{Cr4, Ni4}
{Cr5, Ni5}
{Ni6, Cr6}
{Cr7, Ni7}
{Cr8, Ni8}
2. Others
 Fixed Sof: Cr9(0.875) Cr10(0.875) Cr11(0.875) Cr12(0.875) Cr13(0.875)
 Cr14(0.875) Cr15(0.875) Cr16(0.875) Cr1(0.875) Cr2(0.875) Cr3(0.875)
 Cr4(0.875) Cr5(0.875) Cr6(0.875) Cr7(0.875) Cr8(0.875) O75(0.5) C238(0.5)
 H23D(0.5) H23E(0.5) H23F(0.5) C239(0.5) C240(0.5) H24D(0.5) H24E(0.5)
 H24F(0.5) O76(0.5) C232(0.5) H23G(0.5) H23H(0.5) H23I(0.5) C233(0.5) C234(0.5)
 H23J(0.5) H23K(0.5) H23L(0.5) O72(0.5) C235(0.5) H23M(0.5) H23N(0.5) H23O(0.5)
 C236(0.5) C237(0.5) H23P(0.5) H23Q(0.5) H23R(0.5) O71(0.5) C241(0.5) H24G(0.5)
 H24H(0.5) H24I(0.5) C242(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) O244(0.5)
 C245(0.5) C246(0.5) H24J(0.5) H24K(0.5) H24L(0.5) Ni11(0.125) Ni10(0.125)
 Ni9(0.125) Ni16(0.125) Ni15(0.125) Ni14(0.125) Ni13(0.125) Ni12(0.125)
 Ni1(0.125) Ni2(0.125) Ni3(0.125) Ni4(0.125) Ni5(0.125) Ni7(0.125) Ni8(0.125)
 Ni6(0.125) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 Fixed Uiso: H3A(0.222) H3B(0.222) H3C(0.222) H4A(0.128) H4B(0.128) H4C(0.128)
 H5A(0.19) H5B(0.19) H5C(0.19) H8A(0.244) H8B(0.244) H8C(0.244) H9A(0.313)
 H9B(0.313) H9C(0.313) H10A(0.125) H10B(0.125) H10C(0.125) H13A(0.185)
 H13B(0.185) H13C(0.185) H14A(0.272) H14B(0.272) H14C(0.272) H15A(0.278)
 H15B(0.278) H15C(0.278) H18A(0.208) H18B(0.208) H18C(0.208) H19A(0.176)
 H19B(0.176) H19C(0.176) H20A(0.118) H20B(0.118) H20C(0.118) H23A(0.147)
 H23B(0.147) H23C(0.147) H24A(0.155) H24B(0.155) H24C(0.155) H25A(0.138)
 H25B(0.138) H25C(0.138) H28A(0.117) H28B(0.117) H28C(0.117) H29A(0.123)
 H29B(0.123) H29C(0.123) H30A(0.1) H30B(0.1) H30C(0.1) H38A(0.151) H38B(0.151)
 H38C(0.151) H39A(0.126) H39B(0.126) H39C(0.126) H40A(0.135) H40B(0.135)
 H40C(0.135) H43A(0.117) H43B(0.117) H43C(0.117) H44A(0.11) H44B(0.11)
 H44C(0.11) H45A(0.112) H45B(0.112) H45C(0.112) H48A(0.163) H48B(0.163)
 H48C(0.163) H49A(0.16) H49B(0.16) H49C(0.16) H50A(0.125) H50B(0.125)
 H50C(0.125) H62A(0.093) H62B(0.093) H62C(0.093) H63A(0.108) H63B(0.108)
 H63C(0.108) H64A(0.079) H64B(0.079) H64C(0.079) H67A(0.127) H67B(0.127)
 H67C(0.127) H68A(0.112) H68B(0.112) H68C(0.112) H69A(0.124) H69B(0.124)
 H69C(0.124) H72A(0.107) H72B(0.107) H72C(0.107) H73A(0.113) H73B(0.113)
 H73C(0.113) H74A(0.095) H74B(0.095) H74C(0.095) H77A(0.227) H77B(0.227)
 H77C(0.227) H78A(0.212) H78B(0.212) H78C(0.212) H79A(0.245) H79B(0.245)
 H79C(0.245) H82A(0.17) H82B(0.17) H82C(0.17) H83A(0.16) H83B(0.16) H83C(0.16)
 H84A(0.168) H84B(0.168) H84C(0.168) H33A(0.145) H33B(0.145) H33C(0.145)
 H34A(0.167) H34B(0.167) H34C(0.167) H35A(0.122) H35B(0.122) H35C(0.122)
 H57A(0.123) H57B(0.123) H57C(0.123) H58A(0.123) H58B(0.123) H58C(0.123)
 H59A(0.149) H59B(0.149) H59C(0.149) H33D(0.142) H33E(0.142) H33F(0.142)
 H34D(0.16) H34E(0.16) H34F(0.16) H35D(0.128) H35E(0.128) H35F(0.128)
 H53A(0.133) H53B(0.133) H53C(0.133) H54A(0.121) H54B(0.121) H54C(0.121)
 H55A(0.132) H55B(0.132) H55C(0.132) H87A(0.202) H87B(0.202) H87C(0.202)
 H88A(0.282) H88B(0.282) H88C(0.282) H89A(0.249) H89B(0.249) H89C(0.249)
 H92A(0.157) H92B(0.157) H92C(0.157) H93A(0.156) H93B(0.156) H93C(0.156)
 H94A(0.177) H94B(0.177) H94C(0.177) H97A(0.217) H97B(0.217) H97C(0.217)
 H98A(0.238) H98B(0.238) H98C(0.238) H99A(0.25) H99B(0.25) H99C(0.25)
 H10D(0.213) H10E(0.213) H10F(0.213) H10G(0.187) H10H(0.187) H10I(0.187)
 H10J(0.232) H10K(0.232) H10L(0.232) H10M(0.165) H10N(0.165) H10O(0.165)
 H10P(0.143) H10Q(0.143) H10R(0.143) H10S(0.175) H10T(0.175) H10U(0.175)
 H11A(0.195) H11B(0.195) H11C(0.195) H11D(0.226) H11E(0.226) H11F(0.226)
 H11G(0.197) H11H(0.197) H11I(0.197) H11J(0.171) H11K(0.171) H11L(0.171)
 H11M(0.214) H11N(0.214) H11O(0.214) H11P(0.191) H11Q(0.191) H11R(0.191)
 H12A(0.304) H12B(0.304) H12C(0.304) H12D(0.191) H12E(0.191) H12F(0.191)
 H12G(0.205) H12H(0.205) H12I(0.205) H12J(0.213) H12K(0.213) H12L(0.213)
 H12M(0.19) H12N(0.19) H12O(0.19) H12P(0.176) H12Q(0.176) H12R(0.176)
 H13D(0.176) H13E(0.176) H13F(0.176) H13G(0.208) H13H(0.208) H13I(0.208)
 H13J(0.301) H13K(0.301) H13L(0.301) H13M(0.203) H13N(0.203) H13O(0.203)
 H13P(0.192) H13Q(0.192) H13R(0.192) H13S(0.141) H13T(0.141) H13U(0.141)
 H14D(0.184) H14E(0.184) H14F(0.184) H14G(0.126) H14H(0.126) H14I(0.126)
 H14J(0.132) H14K(0.132) H14L(0.132) H14M(0.196) H14N(0.196) H14O(0.196)
 H14P(0.173) H14Q(0.173) H14R(0.173) H14S(0.172) H14T(0.172) H14U(0.172)
 H15D(0.302) H15E(0.302) H15F(0.302) H15G(0.29) H15H(0.29) H15I(0.29)
 H15J(0.234) H15K(0.234) H15L(0.234) H15M(0.248) H15N(0.248) H15O(0.248)
 H15P(0.194) H15Q(0.194) H15R(0.194) H15S(0.27) H15T(0.27) H15U(0.27)
 H16A(0.252) H16B(0.252) H16C(0.252) H16D(0.297) H16E(0.297) H16F(0.297)
 H16G(0.288) H16H(0.288) H16I(0.288) H2A(0.154) H2B(0.154) H165(0.093)
 H166(0.094) H168(0.08) H169(0.088) H171(0.158) H172(0.152) H174(0.09)
 H175(0.086) H177(0.098) H178(0.104) H180(0.106) H181(0.111) H18D(0.138)
 H18E(0.138) H18F(0.138) H18G(0.138) H18H(0.142) H18I(0.142) H187(0.102)
 H188(0.118) H189(0.13) H190(0.096) H191(0.103) H192(0.089) H193(0.094)
 H195(0.09) H196(0.085) H198(0.121) H201(0.13) H202(0.127) H21A(0.119)
 H21B(0.119) H21C(0.099) H21D(0.099) H21E(0.108) H21F(0.108) H217(0.112)
 H218(0.129) H219(0.157) H220(0.148) H221(0.138) H224(0.088) H229(0.113)
 H5D(0.15) H5E(0.15) H18J(0.166) H18K(0.166) H204(0.11) H205(0.092) H206(0.073)
 H207(0.066) H4D(0.123) H4E(0.123) H18L(0.109) H18M(0.109) H208(0.084)
 H209(0.09) H211(0.092) H212(0.096) H23D(0.208) H23E(0.208) H23F(0.208)
 H24D(0.207) H24E(0.207) H24F(0.207) H23G(0.217) H23H(0.217) H23I(0.217)
 H23J(0.198) H23K(0.198) H23L(0.198) H23M(0.192) H23N(0.192) H23O(0.192)
 H23P(0.18) H23Q(0.18) H23R(0.18) H24G(0.227) H24H(0.227) H24I(0.227)
 H1AA(0.255) H1AB(0.255) H1AC(0.255) H24J(0.3) H24K(0.3) H24L(0.3) H1BA(0.226)
 H1BB(0.226) H1BC(0.226)
 Fixed X: H3A(0.4178) H3B(0.3863) H3C(0.3657) H4A(0.367) H4B(0.3833)
 H4C(0.3449) H5A(0.4781) H5B(0.4642) H5C(0.4469) H8A(0.354) H8B(0.3822)
 H8C(0.3402) H9A(0.3648) H9B(0.3488) H9C(0.3966) H10A(0.426) H10B(0.461)
 H10C(0.4543) H13A(0.3365) H13B(0.3616) H13C(0.3918) H14A(0.4036) H14B(0.4306)
 H14C(0.4004) H15A(0.2922) H15B(0.3182) H15C(0.3152) H18A(0.2636) H18B(0.2083)
 H18C(0.2373) H19A(0.2336) H19B(0.2045) H19C(0.2597) H20A(0.1983) H20B(0.1964)
 H20C(0.1673) H23A(0.2644) H23B(0.2092) H23C(0.2329) H24A(0.1946) H24B(0.1901)
 H24C(0.1664) H25A(0.2707) H25B(0.2437) H25C(0.2157) H28A(0.2348) H28B(0.2845)
 H28C(0.2419) H29A(0.234) H29B(0.2018) H29C(0.213) H30A(0.2951) H30B(0.315)
 H30C(0.2635) H38A(0.2781) H38B(0.278) H38C(0.3093) H39A(0.2998) H39B(0.3451)
 H39C(0.3004) H40A(0.3784) H40B(0.3481) H40C(0.3928) H43A(0.5799) H43B(0.5701)
 H43C(0.5278) H44A(0.5267) H44B(0.4946) H44C(0.5369) H45A(0.6069) H45B(0.6216)
 H45C(0.6265) H48A(0.3981) H48B(0.4112) H48C(0.3897) H49A(0.4863) H49B(0.4424)
 H49C(0.4352) H50A(0.5201) H50B(0.4903) H50C(0.4762) H62A(0.7133) H62B(0.6645)
 H62C(0.7071) H63A(0.6705) H63B(0.6398) H63C(0.6233) H64A(0.741) H64B(0.7355)
 H64C(0.7105) H67A(0.7339) H67B(0.7423) H67C(0.7846) H68A(0.7348) H68B(0.7861)
 H68C(0.7461) H69A(0.8018) H69B(0.7616) H69C(0.7603) H72A(0.6328) H72B(0.6319)
 H72C(0.6646) H73A(0.5477) H73B(0.5232) H73C(0.5431) H74A(0.5942) H74B(0.5727)
 H74C(0.6276) H77A(0.5524) H77B(0.5203) H77C(0.5228) H78A(0.6397) H78B(0.601)
 H78C(0.6278) H79A(0.6274) H79B(0.6103) H79C(0.5773) H82A(0.5511) H82B(0.5916)
 H82C(0.5994) H83A(0.5994) H83B(0.5537) H83C(0.5999) H84A(0.6674) H84B(0.6671)
 H84C(0.6593) H33A(0.4191) H33B(0.3766) H33C(0.4122) H34A(0.4329) H34B(0.4491)
 H34C(0.3961) H35A(0.4952) H35B(0.5009) H35C(0.5083) H57A(0.7035) H57B(0.7116)
 H57C(0.673) H58A(0.6076) H58B(0.6132) H58C(0.6518) H59A(0.671) H59B(0.7088)
 H59C(0.711) H33D(0.4373) H33E(0.4013) H33F(0.4554) H34D(0.4109) H34E(0.3987)
 H34F(0.3715) H35D(0.4884) H35E(0.5109) H35F(0.4968) H53A(0.6522) H53B(0.6817)
 H53C(0.6955) H54A(0.6394) H54B(0.688) H54C(0.6742) H55A(0.5778) H55B(0.6056)
 H55C(0.5792) H87A(0.1417) H87B(0.165) H87C(0.1136) H88A(0.1393) H88B(0.1893)
 H88C(0.1839) H89A(0.2049) H89B(0.2241) H89C(0.2295) H92A(0.1229) H92B(0.1495)
 H92C(0.0981) H93A(0.1669) H93B(0.125) H93C(0.1764) H94A(0.2057) H94B(0.2173)
 H94C(0.1915) H97A(-0.106) H97B(-0.0704) H97C(-0.0919) H98A(0.0207) H98B(-
 0.0115) H98C(0.01) H99A(-0.0397) H99B(-0.0909) H99C(-0.0719) H10D(-0.0007)
 H10E(-0.0455) H10F(-0.0073) H10G(0.0754) H10H(0.0672) H10I(0.0803) H10J(-
 0.0364) H10K(0.0136) H10L(0.0004) H10M(-0.206) H10N(-0.1632) H10O(-0.2145)
 H10P(-0.254) H10Q(-0.2623) H10R(-0.2729) H10S(-0.1892) H10T(-0.2044) H10U(-
 0.1531) H11A(-0.0685) H11B(-0.1239) H11C(-0.0948) H11D(-0.0248) H11E(-0.0477)
 H11F(-0.05) H11G(-0.136) H11H(-0.1658) H11I(-0.142) H11J(-0.2981) H11K(-
 0.3199) H11L(-0.2801) H11M(-0.2713) H11N(-0.2192) H11O(-0.2333) H11P(-0.2846)
 H11Q(-0.2567) H11R(-0.3067) H12A(-0.2962) H12B(-0.2583) H12C(-0.3082) H12D(-
 0.3149) H12E(-0.3276) H12F(-0.2888) H12G(-0.2227) H12H(-0.2325) H12I(-0.2713)
 H12J(-0.3035) H12K(-0.2895) H12L(-0.2692) H12M(-0.2271) H12N(-0.2636) H12O(-
 0.2789) H12P(-0.1956) H12Q(-0.2474) H12R(-0.213) H13D(-0.0508) H13E(-0.0375)
 H13F(-0.0191) H13G(-0.1096) H13H(-0.0554) H13I(-0.0739) H13J(-0.1556) H13K(-
 0.1223) H13L(-0.1349) H13M(-0.182) H13N(-0.1477) H13O(-0.1893) H13P(-0.1823)
 H13Q(-0.1867) H13R(-0.1451) H13S(-0.1313) H13T(-0.0884) H13U(-0.0912)
 H14D(0.0176) H14E(-0.017) H14F(-0.0127) H14G(-0.0137) H14H(-0.0462) H14I(-
 0.0683) H14J(-0.1223) H14K(-0.0993) H14L(-0.1036) H14M(0.0269) H14N(0.0803)
 H14O(0.0611) H14P(0.04) H14Q(0.0031) H14R(0.0389) H14S(0.1193) H14T(0.1214)
 H14U(0.1406) H15D(0.1629) H15E(0.1285) H15F(0.1701) H15G(0.1258) H15H(0.1626)
 H15I(0.1683) H15J(0.071) H15K(0.111) H15L(0.0694) H15M(0.1264) H15N(0.1073)
 H15O(0.1349) H15P(0.0423) H15Q(0.0155) H15R(0.0654) H15S(0.0479) H15T(0.0048)
 H15U(0.0299) H16A(0.2132) H16B(0.2346) H16C(0.2673) H16D(0.2156) H16E(0.2678)
 H16F(0.2273) H16G(0.2481) H16H(0.2894) H16I(0.2567) H2A(0.0171) H2B(0.0053)
 H165(0.0695) H166(0.0458) H168(0.1782) H169(0.1937) H171(0.0497) H172(0.0302)
 H174(0.1086) H175(0.1366) H177(0.031) H178(-0.0017) H180(0.0242) H181(0.0575)
 H18D(-0.0917) H18E(-0.0679) H18F(-0.0975) H18G(-0.0548) H18H(-0.0395) H18I(-
 0.0089) H187(-0.1241) H188(-0.1608) H189(-0.1399) H190(-0.0802) H191(-0.0427)
 H192(0.18) H193(0.1548) H195(0.0609) H196(0.0905) H198(0.1441) H201(-0.0094)
 H202(0.0178) H21A(-0.0376) H21B(-0.0603) H21C(-0.052) H21D(-0.0067) H21E(-
 0.0844) H21F(-0.0362) H217(-0.0006) H218(-0.0227) H219(-0.1005) H220(-0.1561)
 H221(-0.1333) H224(0.2788) H229(0.104) H5D(-0.0094) H5E(0.0079) H18J(-0.0597)
 H18K(-0.0357) H204(0.0875) H205(0.0619) H206(-0.0641) H207(-0.0351) H4D(-
 0.0675) H4E(-0.0567) H18L(0.0103) H18M(0.0203) H208(0.0714) H209(0.0362) H211(-
 0.0422) H212(-0.0099) H23D(0.2202) H23E(0.1824) H23F(0.2022) H24D(0.2941)
 H24E(0.3084) H24F(0.2729) H23G(0.0828) H23H(0.04) H23I(0.0916) H23J(0.0928)
 H23K(0.1066) H23L(0.054) H23M(0.1227) H23N(0.0734) H23O(0.1102) H23P(0.1085)
 H23Q(0.0879) H23R(0.0539) H24G(0.2037) H24H(0.232) H24I(0.1783) H1AA(0.2606)
 H1AB(0.2137) H1AC(0.2277) H24J(0.3137) H24K(0.3341) H24L(0.3078) H1BA(0.1859)
 H1BB(0.1517) H1BC(0.206)
 Fixed Y: H3A(1.205) H3B(1.235) H3C(1.1901) H4A(1.2066) H4B(1.1572)
 H4C(1.1632) H5A(1.1987) H5B(1.18) H5C(1.2287) H8A(1.1293) H8B(1.1449)
 H8C(1.1101) H9A(1.0472) H9B(1.0323) H9C(1.0142) H10A(1.101) H10B(1.069)
 H10C(1.1203) H13A(0.9374) H13B(0.9604) H13C(0.9394) H14A(1.0536) H14B(1.0071)
 H14C(1.0282) H15A(1.0053) H15B(1.0528) H15C(1.0271) H18A(1.1018) H18B(1.1004)
 H18C(1.0652) H19A(1.0584) H19B(1.0968) H19C(1.1) H20A(1.0003) H20B(1.0025)
 H20C(1.0377) H23A(0.8857) H23B(0.8823) H23C(0.9183) H24A(0.8335) H24B(0.8862)
 H24C(0.8502) H25A(0.8082) H25B(0.7847) H25C(0.8023) H28A(0.9048) H28B(0.9251)
 H28C(0.9315) H29A(0.8185) H29B(0.8406) H29C(0.8678) H30A(0.8045) H30B(0.8439)
 H30C(0.8257) H38A(0.723) H38B(0.6722) H38C(0.7093) H39A(0.6966) H39B(0.6665)
 H39C(0.6454) H40A(0.6607) H40B(0.6237) H40C(0.6447) H43A(0.6815) H43B(0.6294)
 H43C(0.6635) H44A(0.645) H44B(0.6406) H44C(0.6066) H45A(0.6753) H45B(0.6394)
 H45C(0.6921) H48A(0.7817) H48B(0.8229) H48C(0.7778) H49A(0.7069) H49B(0.7098)
 H49C(0.709) H50A(0.7754) H50B(0.8207) H50C(0.778) H62A(0.7506) H62B(0.7434)
 H62C(0.7644) H63A(0.7976) H63B(0.8395) H63C(0.7892) H64A(0.8285) H64B(0.8412)
 H64C(0.8712) H67A(1.0166) H67B(0.9634) H67C(0.9969) H68A(1.0594) H68B(1.0419)
 H68C(1.0337) H69A(0.9586) H69B(0.9242) H69C(0.9485) H72A(1.0546) H72B(1.0392)
 H72C(1.0137) H73A(1.0455) H73B(0.9988) H73C(1.0304) H74A(0.9655) H74B(0.9342)
 H74C(0.9403) H77A(1.0839) H77B(1.05) H77C(1.1019) H78A(1.0315) H78B(1.0079)
 H78C(1.0515) H79A(1.1149) H79B(1.1293) H79C(1.1369) H82A(1.1692) H82B(1.1381)
 H82C(1.1912) H83A(1.1921) H83B(1.1985) H83C(1.2252) H84A(1.1464) H84B(1.1779)
 H84C(1.1248) H33A(0.7796) H33B(0.7847) H33C(0.8254) H34A(0.7081) H34B(0.7071)
 H34C(0.7166) H35A(0.7675) H35B(0.8086) H35C(0.758) H57A(0.8615) H57B(0.8197)
 H57C(0.8565) H58A(0.7648) H58B(0.796) H58C(0.7592) H59A(0.7588) H59B(0.7602)
 H59C(0.796) H33D(0.8185) H33E(0.8341) H33F(0.844) H34D(0.7351) H34E(0.7147)
 H34F(0.7579) H35D(0.7489) H35E(0.7815) H35F(0.7311) H53A(0.7627) H53B(0.7761)
 H53C(0.7959) H54A(0.8877) H54B(0.8747) H54C(0.8549) H55A(0.8387) H55B(0.7996)
 H55C(0.789) H87A(1.2881) H87B(1.3126) H87C(1.2931) H88A(1.2387) H88B(1.2615)
 H88C(1.2082) H89A(1.246) H89B(1.2125) H89C(1.2658) H92A(1.0535) H92B(1.0076)
 H92C(1.0155) H93A(1.0296) H93B(1.0004) H93C(0.9926) H94A(1.0872) H94B(1.0519)
 H94C(1.0981) H97A(1.2651) H97B(1.29) H97C(1.3164) H98A(1.2881) H98B(1.3311)
 H98C(1.3047) H99A(1.2677) H99B(1.2581) H99C(1.3086) H10D(1.0894) H10E(1.121)
 H10F(1.1231) H10G(1.1237) H10H(1.1563) H10I(1.1771) H10J(1.2005) H10K(1.2224)
 H10L(1.2016) H10M(1.2234) H10N(1.217) H10O(1.2218) H10P(1.1118) H10Q(1.1572)
 H10R(1.1559) H10S(1.107) H10T(1.1522) H10U(1.1475) H11A(0.9603) H11B(0.9588)
 H11C(0.9308) H11D(1.0016) H11E(0.9688) H11F(1.0221) H11G(0.9667) H11H(0.9917)
 H11I(1.0202) H11J(1.0931) H11K(1.1421) H11L(1.1349) H11M(1.198) H11N(1.1852)
 H11O(1.1914) H11P(1.0839) H11Q(1.1194) H11R(1.1321) H12A(1.0379) H12B(1.0135)
 H12C(0.9912) H12D(1.0068) H12E(0.9584) H12F(0.9627) H12G(0.9425) H12H(0.9236)
 H12I(0.9193) H12J(0.939) H12K(0.9779) H12L(0.9281) H12M(1.0088) H12N(1.0271)
 H12O(0.9897) H12P(0.928) H12Q(0.9089) H12R(0.8972) H13D(0.8851) H13E(0.8508)
 H13F(0.9016) H13G(0.9018) H13H(0.9119) H13I(0.8612) H13J(0.8771) H13K(0.8354)
 H13L(0.8706) H13M(1.0856) H13N(1.0986) H13O(1.1317) H13P(1.1285) H13Q(1.1756)
 H13R(1.1675) H13S(1.1945) H13T(1.1621) H13U(1.1884) H14D(0.9779) H14E(1.0134)
 H14F(0.9636) H14G(0.9135) H14H(0.8963) H14I(0.9088) H14J(0.9605) H14K(0.9528)
 H14L(1.0026) H14M(1.117) H14N(1.1031) H14O(1.1457) H14P(1.2174) H14Q(1.1844)
 H14R(1.2117) H14S(1.1971) H14T(1.1976) H14U(1.155) H15D(1.0269) H15E(0.9964)
 H15F(0.9735) H15G(0.9893) H15H(1.0215) H15I(0.968) H15J(0.9503) H15K(0.9242)
 H15L(0.9471) H15M(1.2893) H15N(1.3288) H15O(1.2873) H15P(1.3128) H15Q(1.2658)
 H15R(1.2681) H15S(1.2843) H15T(1.274) H15U(1.3219) H16A(1.1439) H16B(1.1008)
 H16C(1.1423) H16D(1.2173) H16E(1.2115) H16F(1.2214) H16G(1.1588) H16H(1.1518)
 H16I(1.1104) H2A(0.584) H2B(0.5385) H165(0.6786) H166(0.7437) H168(0.7923)
 H169(0.7256) H171(0.7906) H172(0.8572) H174(0.9275) H175(0.8612) H177(0.9697)
 H178(1.0362) H180(0.9953) H181(0.9281) H18D(1.1123) H18E(1.1155) H18F(1.1242)
 H18G(1.1125) H18H(1.1674) H18I(1.1659) H187(1.2022) H188(1.2664) H189(1.2937)
 H190(1.2641) H191(1.202) H192(0.6565) H193(0.6503) H195(0.5587) H196(0.5689)
 H198(0.6125) H201(0.5755) H202(0.5815) H21A(0.615) H21B(0.567) H21C(0.531)
 H21D(0.5483) H21E(0.5997) H21F(0.6235) H217(0.5897) H218(0.585) H219(0.5771)
 H220(0.573) H221(0.5749) H224(0.572) H229(0.5966) H5D(1.1122) H5E(1.1045)
 H18J(1.0488) H18K(1.0393) H204(0.5632) H205(0.5589) H206(0.6004) H207(0.6072)
 H4D(1.0544) H4E(1.086) H18L(1.0691) H18M(1.0904) H208(0.6338) H209(0.6293)
 H211(0.5283) H212(0.5289) H23D(0.701) H23E(0.7074) H23F(0.6583) H24D(0.7334)
 H24E(0.7152) H24F(0.7563) H23G(0.3792) H23H(0.3883) H23I(0.39) H23J(0.4274)
 H23K(0.4776) H23L(0.4658) H23M(0.7328) H23N(0.7153) H23O(0.7347) H23P(0.808)
 H23Q(0.8451) H23R(0.8161) H24G(0.8169) H24H(0.7887) H24I(0.7782) H1AA(0.9426)
 H1AB(0.9202) H1AC(0.916) H24J(0.9204) H24K(0.8714) H24L(0.8809) H1BA(0.8904)
 H1BB(0.8904) H1BC(0.8985)
 Fixed Z: H3A(0.7034) H3B(0.691) H3C(0.6994) H4A(0.6618) H4B(0.6561)
 H4C(0.6707) H5A(0.6804) H5B(0.6619) H5C(0.6679) H8A(0.7521) H8B(0.7355)
 H8C(0.7336) H9A(0.7625) H9B(0.7436) H9C(0.7513) H10A(0.7665) H10B(0.7563)
 H10C(0.7505) H13A(0.6335) H13B(0.6175) H13C(0.6327) H14A(0.6385) H14B(0.6357)
 H14C(0.6205) H15A(0.6393) H15B(0.6406) H15C(0.6226) H18A(0.7066) H18B(0.7068)
 H18C(0.718) H19A(0.6665) H19B(0.676) H19C(0.6752) H20A(0.6836) H20B(0.7041)
 H20C(0.6929) H23A(0.6369) H23B(0.6359) H23C(0.6484) H24A(0.677) H24B(0.673)
 H24C(0.6605) H25A(0.6423) H25B(0.6578) H25C(0.6414) H28A(0.7471) H28B(0.7424)
 H28C(0.7295) H29A(0.7145) H29B(0.7289) H29C(0.7117) H30A(0.7354) H30B(0.7473)
 H30C(0.7502) H38A(0.7063) H38B(0.7131) H38C(0.7224) H39A(0.6771) H39B(0.6745)
 H39C(0.6835) H40A(0.7183) H40B(0.7085) H40C(0.6994) H43A(0.6796) H43B(0.6834)
 H43C(0.6806) H44A(0.7263) H44B(0.7097) H44C(0.7125) H45A(0.724) H45B(0.7097)
 H45C(0.7059) H48A(0.7692) H48B(0.7569) H48C(0.7489) H49A(0.7547) H49B(0.7671)
 H49C(0.7468) H50A(0.7686) H50B(0.7698) H50C(0.7811) H62A(0.7545) H62B(0.7452)
 H62C(0.7348) H63A(0.7775) H63B(0.7714) H63C(0.7672) H64A(0.7613) H64B(0.7415)
 H64C(0.7558) H67A(0.7357) H67B(0.7358) H67C(0.7324) H68A(0.7077) H68B(0.704)
 H68C(0.6902) H69A(0.7043) H69B(0.7096) H69C(0.6913) H72A(0.7569) H72B(0.7766)
 H72C(0.7632) H73A(0.754) H73B(0.7588) H73C(0.7736) H74A(0.7845) H74B(0.7698)
 H74C(0.7713) H77A(0.6331) H77B(0.6437) H77C(0.649) H78A(0.6562) H78B(0.6446)
 H78C(0.6377) H79A(0.6662) H79B(0.6475) H79C(0.6637) H82A(0.7375) H82B(0.7449)
 H82C(0.743) H83A(0.6972) H83B(0.7084) H83C(0.7134) H84A(0.711) H84B(0.7276)
 H84C(0.7295) H33A(0.6212) H33B(0.6342) H33C(0.6317) H34A(0.636) H34B(0.6556)
 H34C(0.6509) H35A(0.6302) H35B(0.6432) H35C(0.6498) H57A(0.6759) H57B(0.6633)
 H57C(0.6589) H58A(0.6742) H58B(0.6576) H58C(0.662) H59A(0.6961) H59B(0.6811)
 H59C(0.6964) H33D(0.6245) H33E(0.6389) H33F(0.6413) H34D(0.6263) H34E(0.6448)
 H34F(0.6378) H35D(0.6291) H35E(0.6432) H35F(0.6482) H53A(0.6817) H53B(0.6652)
 H53C(0.6835) H54A(0.6636) H54B(0.672) H54C(0.6537) H55A(0.6617) H55B(0.6521)
 H55C(0.6696) H87A(0.5648) H87B(0.5487) H87C(0.5473) H88A(0.5229) H88B(0.5241)
 H88C(0.5265) H89A(0.5676) H89B(0.5532) H89C(0.5508) H92A(0.5269) H92B(0.5312)
 H92C(0.5382) H93A(0.5753) H93B(0.5678) H93C(0.5608) H94A(0.5591) H94B(0.5442)
 H94C(0.5397) H97A(0.5563) H97B(0.5688) H97C(0.5528) H98A(0.5384) H98B(0.5415)
 H98C(0.5575) H99A(0.5185) H99B(0.5253) H99C(0.5244) H10D(0.4893) H10E(0.4883)
 H10F(0.4735) H10G(0.4951) H10H(0.479) H10I(0.4973) H10J(0.4935) H10K(0.4964)
 H10L(0.4782) H10M(0.5273) H10N(0.5146) H10O(0.5071) H10P(0.5217) H10Q(0.5323)
 H10R(0.5122) H10S(0.5008) H10T(0.4912) H10U(0.4987) H11A(0.5428) H11B(0.5425)
 H11C(0.5287) H11D(0.5214) H11E(0.5076) H11F(0.5049) H11G(0.5057) H11H(0.5201)
 H11I(0.5051) H11J(0.5829) H11K(0.5857) H11L(0.5718) H11M(0.601) H11N(0.606)
 H11O(0.5863) H11P(0.6112) H11Q(0.6227) H11R(0.6153) H12A(0.5462) H12B(0.5344)
 H12C(0.537) H12D(0.5752) H12E(0.5674) H12F(0.582) H12G(0.5442) H12H(0.563)
 H12I(0.5485) H12J(0.6362) H12K(0.623) H12L(0.6207) H12M(0.6599) H12N(0.6461)
 H12O(0.6598) H12P(0.657) H12Q(0.6569) H12R(0.6414) H13D(0.6224) H13E(0.6074)
 H13F(0.6069) H13G(0.5758) H13H(0.5777) H13I(0.5782) H13J(0.5989) H13K(0.603)
 H13L(0.6178) H13M(0.6667) H13N(0.682) H13O(0.677) H13P(0.6398) H13Q(0.6497)
 H13R(0.6365) H13S(0.6725) H13T(0.6765) H13U(0.6586) H14D(0.6867) H14E(0.6953)
 H14F(0.703) H14G(0.6691) H14H(0.6843) H14I(0.6662) H14J(0.681) H14K(0.6995)
 H14L(0.6918) H14M(0.6938) H14N(0.6953) H14O(0.7057) H14P(0.6727) H14Q(0.6814)
 H14R(0.6931) H14S(0.6697) H14T(0.6902) H14U(0.6798) H15D(0.6511) H15E(0.6622)
 H15F(0.6519) H15G(0.6102) H15H(0.6193) H15I(0.6205) H15J(0.6248) H15K(0.635)
 H15L(0.6453) H15M(0.6021) H15N(0.6142) H15O(0.6224) H15P(0.6342) H15Q(0.633)
 H15R(0.6418) H15S(0.5902) H15T(0.6024) H15U(0.6032) H16A(0.6433) H16B(0.6339)
 H16C(0.6389) H16D(0.6299) H16E(0.6234) H16F(0.6099) H16G(0.5943) H16H(0.6077)
 H16I(0.6027) H2A(0.7056) H2B(0.7) H165(0.524) H166(0.539) H168(0.5318)
 H169(0.5184) H171(0.5634) H172(0.5772) H174(0.545) H175(0.5331) H177(0.5458)
 H178(0.557) H180(0.6044) H181(0.5936) H18D(0.5929) H18E(0.612) H18F(0.5992)
 H18G(0.6114) H18H(0.5819) H18I(0.5993) H187(0.5847) H188(0.5954) H189(0.622)
 H190(0.6368) H191(0.6262) H192(0.5483) H193(0.576) H195(0.5586) H196(0.5313)
 H198(0.6006) H201(0.609) H202(0.5813) H21A(0.6917) H21B(0.6881) H21C(0.7191)
 H21D(0.7289) H21E(0.7194) H21F(0.7246) H217(0.7551) H218(0.7831) H219(0.7904)
 H220(0.7688) H221(0.7414) H224(0.4972) H229(0.4626) H5D(0.5815) H5E(0.5992)
 H18J(0.5843) H18K(0.6024) H204(0.6487) H205(0.676) H206(0.6597) H207(0.6327)
 H4D(0.5905) H4E(0.5764) H18L(0.6018) H18M(0.5832) H208(0.6511) H209(0.6786)
 H211(0.663) H212(0.6365) H23D(0.6323) H23E(0.6176) H23F(0.6217) H24D(0.6201)
 H24E(0.6016) H24F(0.6033) H23G(0.5821) H23H(0.5696) H23I(0.5623) H23J(0.5998)
 H23K(0.5943) H23L(0.5988) H23M(0.6207) H23N(0.6141) H23O(0.6007) H23P(0.6353)
 H23Q(0.6226) H23R(0.6344) H24G(0.5669) H24H(0.5809) H24I(0.5777) H1AA(0.5407)
 H1AB(0.534) H1AC(0.5537) H24J(0.5318) H24K(0.5357) H24L(0.518) H1BA(0.5768)
 H1BB(0.593) H1BC(0.5957)
;
_shelx_fab_checksum              17803
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'