Reversible structural change of [Co<sub>2</sub>Fe<sub>2</sub>] complexes between diamagnetic hydrogen-bonded 1D chains and paramagnetic complexes within a layered structure of amphiphilic anions.
Mihara, Nozomi; Iitsuka, Soyoka; Shiga, Takuya; Nihei, Masayuki; Dalton transactions (Cambridge, England : 2003) 53 (2024) 7190–7196; doi:10.1039/d4dt00482e

data_7715515
_publ_section_title
;
 Reversible structural change of [Co<sub>2</sub>Fe<sub>2</sub>] complexes
 between diamagnetic hydrogen-bonded 1D chains and paramagnetic complexes
 within a layered structure of amphiphilic anions.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7190
_journal_page_last               7196
_journal_paper_doi               10.1039/d4dt00482e
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C108 H134 B2 Co2 Fe2 N26, 2(C31 H58 N O8 S)'
_chemical_formula_sum            'C170 H250 B2 Co2 Fe2 N28 O16 S2'
_chemical_formula_weight         3257.27
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-02-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-02-16 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                77.546(9)
_cell_angle_beta                 78.183(8)
_cell_angle_gamma                72.120(8)
_cell_formula_units_Z            1
_cell_length_a                   13.052(12)
_cell_length_b                   16.203(15)
_cell_length_c                   23.83(2)
_cell_measurement_reflns_used    3437
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.19
_cell_volume                     4631(7)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1189
_diffrn_reflns_av_unetI/netI     0.4019
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            47656
_diffrn_reflns_point_group_measured_fraction_full 0.962
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.491
_diffrn_reflns_theta_min         0.885
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1212 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.5045.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       plate
_exptl_crystal_F_000             1742
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.493
_refine_diff_density_min         -1.175
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.25(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1946
_refine_ls_number_reflns         39142
_refine_ls_number_restraints     2575
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.3697
_refine_ls_R_factor_gt           0.1631
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1598P)^2^+39.7016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3473
_refine_ls_wR_factor_ref         0.5171
_reflns_Friedel_coverage         0.886
_reflns_Friedel_fraction_full    0.931
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                12679
_reflns_number_total             39142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt00482e2.cif
_cod_data_source_block           1X2-B
_cod_depositor_comments
'Adding full bibliography for 7715513--7715515.cif.'
_cod_database_code               7715515
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.996
_shelx_estimated_absorpt_t_min   0.885
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.066) H9A(0.185) H9B(0.185) H9C(0.185) H10A(0.112)
 H10B(0.112) H10C(0.112) H12(0.068) H14A(0.092) H14B(0.092) H14C(0.092)
 H15A(0.103) H15B(0.103) H15C(0.103) H17(0.069) H19A(0.08) H19B(0.08)
 H19C(0.08) H20A(0.099) H20B(0.099) H20C(0.099) H22(0.063) H24(0.064)
 H25(0.062) H27A(0.12) H27B(0.12) H27C(0.12) H28A(0.136) H28B(0.136)
 H28C(0.136) H29A(0.108) H29B(0.108) H29C(0.108) H30(0.066) H31(0.066)
 H33(0.066) H37A(0.211) H37B(0.211) H37C(0.211) H39(0.068) H40(0.068)
 H42(0.068) H45A(0.161) H45B(0.161) H45C(0.161) H46A(0.161) H46B(0.161)
 H46C(0.161) H47A(0.161) H47B(0.161) H47C(0.161) H49(0.063) H51(0.067)
 H52(0.064) H54A(0.104) H54B(0.104) H54C(0.104) H55A(0.106) H55B(0.106)
 H55C(0.106) H56A(0.1) H56B(0.1) H56C(0.1) H59(0.082) H61A(0.095) H61B(0.095)
 H61C(0.095) H62A(0.116) H62B(0.116) H62C(0.116) H64(0.078) H66A(0.094)
 H66B(0.094) H66C(0.094) H67A(0.114) H67B(0.114) H67C(0.114) H69(0.079)
 H71A(0.095) H71B(0.095) H71C(0.095) H72A(0.113) H72B(0.113) H72C(0.113)
 H1(0.079) H73(0.055) H74(0.057) H76(0.058) H79A(0.254) H79B(0.254) H79C(0.254)
 H80A(0.254) H80B(0.254) H80C(0.254) H81A(0.254) H81B(0.254) H81C(0.254)
 H83(0.07) H85(0.07) H86(0.063) H88A(0.123) H88B(0.123) H88C(0.123) H89A(0.119)
 H89B(0.119) H89C(0.119) H90A(0.123) H90B(0.123) H90C(0.123) H91(0.039)
 H92(0.049) H94(0.046) H97A(0.068) H97B(0.068) H97C(0.068) H98A(0.07)
 H98B(0.07) H98C(0.07) H99A(0.063) H99B(0.063) H99C(0.063) H100(0.054)
 H101(0.055) H103(0.052) H10D(0.124) H10E(0.124) H10F(0.124) H10G(0.127)
 H10H(0.127) H10I(0.127) H10J(0.129) H10K(0.129) H10L(0.129) H10M(0.105)
 H10N(0.105) H27(0.118) H111(0.238) H11A(0.252) H11B(0.252) H11C(0.26)
 H11D(0.26) H11E(0.265) H11F(0.265) H11G(0.27) H11H(0.27) H11I(0.274)
 H11J(0.274) H11K(0.277) H11L(0.277) H11M(0.279) H11N(0.279) H12A(0.281)
 H12B(0.281) H12C(0.281) H12D(0.281) H12E(0.282) H12F(0.282) H12G(0.282)
 H12H(0.282) H12I(0.351) H12J(0.351) H12K(0.351) H12L(0.263) H12M(0.263)
 H12N(0.264) H12O(0.264) H2(0.066) H12P(0.269) H12Q(0.269) H12R(0.272)
 H12S(0.272) H13A(0.277) H13B(0.277) H13C(0.281) H13D(0.281) H13E(0.286)
 H13F(0.286) H13G(0.289) H13H(0.289) H13I(0.293) H13J(0.293) H13K(0.297)
 H13L(0.297) H13M(0.3) H13N(0.3) H13O(0.302) H13P(0.302) H13Q(0.303)
 H13R(0.303) H13S(0.381) H13T(0.381) H13U(0.381) H14D(0.266) H14E(0.266)
 H28(0.283) H142(0.294) H14F(0.305) H14G(0.305) H14H(0.31) H14I(0.31)
 H14J(0.314) H14K(0.314) H14L(0.318) H14M(0.318) H14N(0.32) H14O(0.32)
 H14P(0.323) H14Q(0.323) H15D(0.324) H15E(0.324) H15F(0.326) H15G(0.326)
 H15H(0.327) H15I(0.327) H15J(0.329) H15K(0.329) H15L(0.328) H15M(0.328)
 H15N(0.413) H15O(0.413) H15P(0.413) H15Q(0.301) H15R(0.301) H15S(0.308)
 H15T(0.308) H15U(0.321) H15V(0.321) H16A(0.327) H16B(0.327) H16C(0.33)
 H16D(0.33) H16E(0.334) H16F(0.334) H16G(0.338) H16H(0.338) H16I(0.34)
 H16J(0.34) H16K(0.344) H16L(0.344) H16M(0.346) H16N(0.346) H16O(0.348)
 H16P(0.348) H16Q(0.348) H16R(0.348) H16S(0.347) H16T(0.347) H17A(0.432)
 H17B(0.432) H17C(0.432)
 Fixed X: H7(1.036782) H9A(1.139364) H9B(1.221902) H9C(1.11425) H10A(0.955396)
 H10B(0.951574) H10C(0.854954) H12(1.382791) H14A(1.276787) H14B(1.237957)
 H14C(1.14967) H15A(1.299548) H15B(1.405497) H15C(1.38316) H17(0.837108)
 H19A(0.702484) H19B(0.789743) H19C(0.728974) H20A(0.981671) H20B(1.010206)
 H20C(1.095569) H22(0.418504) H24(0.391591) H25(0.501084) H27A(0.329836)
 H27B(0.381691) H27C(0.450342) H28A(0.163902) H28B(0.17956) H28C(0.226651)
 H29A(0.253029) H29B(0.357766) H29C(0.24771) H30(0.708694) H31(0.701355)
 H33(0.503298) H37A(0.599677) H37B(0.552242) H37C(0.680222) H39(0.869108)
 H40(0.975668) H42(0.701862) H45A(0.891102) H45B(0.803636) H45C(0.926135)
 H46A(0.911197) H46B(0.938374) H46C(0.815875) H47A(1.054381) H47B(1.075976)
 H47C(1.057909) H49(0.514346) H51(0.262796) H52(0.372508) H54A(0.272913)
 H54B(0.395601) H54C(0.299371) H55A(0.272156) H55B(0.296687) H55C(0.394379)
 H56A(0.133071) H56B(0.15745) H56C(0.155679) H59(0.52665) H61A(0.615347)
 H61B(0.566694) H61C(0.680182) H62A(0.406391) H62B(0.448807) H62C(0.333963)
 H64(0.153834) H66A(0.250936) H66B(0.37348) H66C(0.349167) H67A(0.231525)
 H67B(0.167886) H67C(0.12135) H69(0.734371) H71A(0.765327) H71B(0.794679)
 H71C(0.841887) H72A(0.578874) H72B(0.461511) H72C(0.522002) H1(0.412241)
 H73(1.03708) H74(1.134707) H76(1.099988) H79A(1.273912) H79B(1.323733)
 H79C(1.341876) H80A(1.123167) H80B(1.199533) H80C(1.079761) H81A(1.247997)
 H81B(1.161827) H81C(1.281598) H83(1.035305) H85(0.824219) H86(0.807566)
 H88A(0.799089) H88B(0.77396) H88C(0.821856) H89A(0.993459) H89B(1.024304)
 H89C(1.088937) H90A(0.918699) H90B(1.043194) H90C(0.978561) H91(0.663185)
 H92(0.561764) H94(0.840846) H97A(0.460163) H97B(0.496413) H97C(0.471952)
 H98A(0.738762) H98B(0.655798) H98C(0.620094) H99A(0.705485) H99B(0.588761)
 H99C(0.597965) H100(1.148457) H101(1.277922) H103(1.007742) H10D(1.224377)
 H10E(1.128014) H10F(1.247673) H10G(1.220287) H10H(1.24544) H10I(1.125781)
 H10J(1.364684) H10K(1.399279) H10L(1.368317) H10M(0.038253) H10N(-0.080077)
 H27(0.135351) H111(0.132244) H11A(0.451583) H11B(0.485187) H11C(0.581646)
 H11D(0.472434) H11E(0.487064) H11F(0.407422) H11G(0.633373) H11H(0.564453)
 H11I(0.466559) H11J(0.506604) H11K(0.60429) H11L(0.688872) H11M(0.688548)
 H11N(0.563296) H12A(0.59924) H12B(0.711361) H12C(0.674268) H12D(0.77073)
 H12E(0.862646) H12F(0.836495) H12G(0.677769) H12H(0.740116) H12I(0.773644)
 H12J(0.885296) H12K(0.822808) H12L(0.187851) H12M(0.073525) H12N(0.163267)
 H12O(0.281639) H2(1.150587) H12P(0.210105) H12Q(0.29861) H12R(0.361646)
 H12S(0.446989) H13A(0.304305) H13B(0.402472) H13C(0.524241) H13D(0.423862)
 H13E(0.535725) H13F(0.409246) H13G(0.548407) H13H(0.434402) H13I(0.521236)
 H13J(0.560941) H13K(0.728025) H13L(0.687901) H13M(0.641509) H13N(0.767673)
 H13O(0.660382) H13P(0.780658) H13Q(0.72457) H13R(0.777353) H13S(0.910435)
 H13T(0.938421) H13U(0.885518) H14D(1.493145) H14E(1.442782) H28(1.497745)
 H142(1.289133) H14F(1.198686) H14G(1.161901) H14H(1.008093) H14I(1.004227)
 H14J(1.079894) H14K(1.051279) H14L(0.862173) H14M(0.923883) H14N(0.924571)
 H14O(1.012133) H14P(0.787342) H14Q(0.885436) H15D(0.912052) H15E(0.80469)
 H15F(0.694752) H15G(0.778652) H15H(0.795974) H15I(0.878169) H15J(0.767606)
 H15K(0.660864) H15L(0.758709) H15M(0.634665) H15N(0.713991) H15O(0.680996)
 H15P(0.805319) H15Q(1.454101) H15R(1.4758) H15S(1.271881) H15T(1.362309)
 H15U(1.045092) H15V(1.138265) H16A(1.230203) H16B(1.170164) H16C(1.01915)
 H16D(1.054659) H16E(1.092787) H16F(1.126391) H16G(0.905576) H16H(0.952522)
 H16I(1.012489) H16J(0.895158) H16K(0.892814) H16L(0.814169) H16M(0.880016)
 H16N(0.909951) H16O(0.725875) H16P(0.698321) H16Q(0.790265) H16R(0.67596)
 H16S(0.610634) H16T(0.712797) H17A(0.56069) H17B(0.660498) H17C(0.559827)
 Fixed Y: H7(0.388812) H9A(0.295187) H9B(0.210239) H9C(0.201681)
 H10A(0.465247) H10B(0.39421) H10C(0.423234) H12(0.000381) H14A(0.119975)
 H14B(0.033114) H14C(0.12619) H15A(0.021311) H15B(0.037624) H15C(-0.056865)
 H17(-0.029402) H19A(0.07095) H19B(0.078549) H19C(0.162888) H20A(-0.067384)
 H20B(0.02205) H20C(-0.052642) H22(0.474412) H24(0.24845) H25(0.263345)
 H27A(0.345655) H27B(0.416918) H27C(0.315782) H28A(0.417583) H28B(0.411244)
 H28C(0.478677) H29A(0.251903) H29B(0.2031) H29C(0.255135) H30(0.572309)
 H31(0.675255) H33(0.568779) H37A(0.833264) H37B(0.807736) H37C(0.775109)
 H39(0.389295) H40(0.450038) H42(0.572354) H45A(0.67892) H45B(0.684367)
 H45C(0.682736) H46A(0.47542) H46B(0.56352) H46C(0.56515) H47A(0.534637)
 H47B(0.550598) H47C(0.458934) H49(0.594007) H51(0.575171) H52(0.484118)
 H54A(0.760937) H54B(0.72442) H54C(0.763057) H55A(0.617006) H55B(0.529305)
 H55C(0.568382) H56A(0.691866) H56B(0.694284) H56C(0.603703) H59(-0.009643)
 H61A(-0.075754) H61B(-0.023587) H61C(-0.016004) H62A(0.136128) H62B(0.219329)
 H62C(0.212305) H64(0.399542) H66A(0.330141) H66B(0.336818) H66C(0.243101)
 H67A(0.391527) H67B(0.471314) H67C(0.388044) H69(0.407191) H71A(0.258914)
 H71B(0.349134) H71C(0.265573) H72A(0.473615) H72B(0.47497) H72C(0.39988)
 H1(0.319109) H73(0.131672) H74(0.159133) H76(-0.061362) H79A(-0.059433)
 H79B(0.003947) H79C(-0.000089) H80A(-0.010652) H80B(0.033578) H80C(0.09008)
 H81A(0.149965) H81B(0.19486) H81C(0.138358) H83(-0.1736) H85(-0.276829) H86(-
 0.169842) H88A(-0.240521) H88B(-0.298807) H88C(-0.344523) H89A(-0.246683)
 H89B(-0.350839) H89C(-0.309911) H90A(-0.399417) H90B(-0.402104) H90C(-
 0.443031) H91(0.009345) H92(-0.046694) H94(-0.18042) H97A(-0.156003) H97B(-
 0.163958) H97C(-0.071126) H98A(-0.271369) H98B(-0.280469) H98C(-0.279125)
 H99A(-0.130667) H99B(-0.141348) H99C(-0.052458) H100(-0.093896) H101(-
 0.161695) H103(-0.195642) H10D(-0.372128) H10E(-0.321845) H10F(-0.363774)
 H10G(-0.139003) H10H(-0.227183) H10I(-0.185254) H10J(-0.301348) H10K(-
 0.297877) H10L(-0.209912) H10M(0.588667) H10N(0.595693) H27(0.675033)
 H111(0.612062) H11A(0.476053) H11B(0.538456) H11C(0.545252) H11D(0.567884)
 H11E(0.67757) H11F(0.702834) H11G(0.691162) H11H(0.701946) H11I(0.840847)
 H11J(0.829653) H11K(0.884653) H11L(0.810352) H11M(0.896787) H11N(0.949013)
 H12A(1.050753) H12B(1.02263) H12C(0.989825) H12D(0.919896) H12E(1.004797)
 H12F(1.049638) H12G(1.125091) H12H(1.172515) H12I(1.206575) H12J(1.151976)
 H12K(1.104446) H12L(0.743502) H12M(0.779167) H12N(0.811309) H12O(0.756033)
 H2(0.076061) H12P(1.046533) H12Q(0.98936) H12R(1.030024) H12S(0.984335)
 H13A(1.156319) H13B(1.110865) H13C(1.093773) H13D(1.164695) H13E(1.186746)
 H13F(1.237548) H13G(1.264276) H13H(1.328826) H13I(1.358024) H13J(1.395143)
 H13K(1.304265) H13L(1.229252) H13M(1.333278) H13N(1.284948) H13O(1.461931)
 H13P(1.415106) H13Q(1.44151) H13R(1.505021) H13S(1.409847) H13T(1.390245)
 H13U(1.326589) H14D(0.834692) H14E(0.803499) H28(0.663984) H142(0.646665)
 H14F(0.820745) H14G(0.887496) H14H(0.839021) H14I(0.868076) H14J(0.715431)
 H14K(0.698423) H14L(0.742541) H14M(0.712661) H14N(0.60544) H14O(0.57404)
 H14P(0.617059) H14Q(0.558643) H15D(0.446918) H15E(0.504466) H15F(0.469462)
 H15G(0.460508) H15H(0.331048) H15I(0.32205) H15J(0.238205) H15K(0.311149)
 H15L(0.372279) H15M(0.370879) H15N(0.289459) H15O(0.225508) H15P(0.226911)
 H15Q(0.529386) H15R(0.583381) H15S(0.597789) H15T(0.516364) H15U(0.451719)
 H15V(0.430423) H16A(0.303403) H16B(0.331031) H16C(0.30621) H16D(0.302489)
 H16E(0.164358) H16F(0.149055) H16G(0.224756) H16H(0.175848) H16I(0.050429)
 H16J(0.104789) H16K(0.080634) H16L(0.067206) H16M(-0.083837) H16N(-0.040067)
 H16O(-0.065733) H16P(0.026524) H16Q(0.041557) H16R(0.098605) H16S(-0.03246)
 H16T(-0.04617) H17A(0.0693) H17B(0.107855) H17C(0.121365)
 Fixed Z: H7(0.424203) H9A(0.359812) H9B(0.390282) H9C(0.372523)
 H10A(0.527083) H10B(0.585139) H10C(0.546944) H12(0.618521) H14A(0.696523)
 H14B(0.723117) H14C(0.711653) H15A(0.467501) H15B(0.482) H15C(0.502549)
 H17(0.561974) H19A(0.646604) H19B(0.682249) H19C(0.640411) H20A(0.463639)
 H20B(0.431498) H20C(0.467587) H22(0.51822) H24(0.62201) H25(0.679484)
 H27A(0.436332) H27B(0.447904) H27C(0.452643) H28A(0.505755) H28B(0.57158)
 H28C(0.521101) H29A(0.508712) H29B(0.540288) H29C(0.575931) H30(0.63208)
 H31(0.55243) H33(0.496611) H37A(0.436286) H37B(0.503143) H37C(0.4813)
 H39(0.684431) H40(0.723785) H42(0.822512) H45A(0.747427) H45B(0.805348)
 H45C(0.80717) H46A(0.87879) H46B(0.883006) H46C(0.881185) H47A(0.743181)
 H47B(0.803204) H47C(0.798975) H49(0.838583) H51(0.779026) H52(0.720559)
 H54A(0.889028) H54B(0.858872) H54C(0.820197) H55A(0.956369) H55B(0.929492)
 H55C(0.931412) H56A(0.89581) H56B(0.826946) H56C(0.869772) H59(1.068025)
 H61A(0.98135) H61B(0.923231) H61C(0.934173) H62A(1.142872) H62B(1.110091)
 H62C(1.100778) H64(0.881215) H66A(0.785269) H66B(0.774253) H66C(0.795433)
 H67A(1.026961) H67B(0.98323) H67C(1.009159) H69(0.931685) H71A(0.830618)
 H71B(0.82657) H71C(0.873078) H72A(1.014021) H72B(1.002875) H72C(1.050258)
 H1(1.023445) H73(0.811106) H74(0.873891) H76(0.985296) H79A(0.979543)
 H79B(0.927137) H79C(0.992206) H80A(1.040436) H80B(1.061581) H80C(1.049281)
 H81A(0.917493) H81B(0.967961) H81C(0.980262) H83(0.998302) H85(0.952515)
 H86(0.868928) H88A(1.085374) H88B(1.046295) H88C(1.105583) H89A(1.086004)
 H89B(1.106944) H89C(1.048375) H90A(0.997363) H90B(0.994632) H90C(1.053201)
 H91(0.810371) H92(0.764215) H94(0.677644) H97A(0.695318) H97B(0.756932)
 H97C(0.714694) H98A(0.678599) H98B(0.737696) H98C(0.677058) H99A(0.607379)
 H99B(0.604729) H99C(0.619685) H100(0.782472) H101(0.706374) H103(0.656006)
 H10D(0.669772) H10E(0.632274) H10F(0.600463) H10G(0.566656) H10H(0.540229)
 H10I(0.572039) H10J(0.67348) H10K(0.604759) H10L(0.632171) H10M(0.555667)
 H10N(0.543399) H27(0.475421) H111(0.373733) H11A(0.322126) H11B(0.354228)
 H11C(0.261307) H11D(0.23293) H11E(0.307683) H11F(0.260186) H11G(0.237072)
 H11H(0.186481) H11I(0.199672) H11J(0.260556) H11K(0.150823) H11L(0.187306)
 H11M(0.246319) H11N(0.245053) H12A(0.173991) H12B(0.199379) H12C(0.09517)
 H12D(0.125911) H12E(0.066254) H12F(0.12292) H12G(0.052551) H12H(0.081059)
 H12I(-0.020084) H12J(0.003797) H12K(-0.024775) H12L(0.311976) H12M(0.352018)
 H12N(0.42111) H12O(0.392874) H2(0.47357) H12P(0.311312) H12Q(0.266281)
 H12R(0.36766) H12S(0.316809) H13A(0.296582) H13B(0.250247) H13C(0.322944)
 H13D(0.353971) H13E(0.238193) H13F(0.248411) H13G(0.315019) H13H(0.299416)
 H13I(0.201131) H13J(0.247283) H13K(0.2364) H13L(0.220044) H13M(0.131198)
 H13N(0.133006) H13O(0.147324) H13P(0.16233) H13Q(0.049281) H13R(0.069465)
 H13S(0.013854) H13T(0.078582) H13U(0.058352) H14D(-0.043997) H14E(-0.087914)
 H28(0.041576) H142(0.079102) H14F(0.20529) H14G(0.146728) H14H(0.155874)
 H14I(0.216094) H14J(0.249742) H14K(0.193068) H14L(0.244081) H14M(0.299536)
 H14N(0.219726) H14O(0.263398) H14P(0.307868) H14Q(0.342061) H15D(0.284856)
 H15E(0.258023) H15F(0.336543) H15G(0.379227) H15H(0.311284) H15I(0.354935)
 H15J(0.402901) H15K(0.384333) H15L(0.451915) H15M(0.460352) H15N(0.541663)
 H15O(0.510228) H15P(0.501772) H15Q(0.099172) H15R(0.143292) H15S(0.179702)
 H15T(0.207735) H15U(0.176917) H15V(0.122467) H16A(0.172785) H16B(0.234144)
 H16C(0.225227) H16D(0.158707) H16E(0.169803) H16F(0.232803) H16G(0.218082)
 H16H(0.277014) H16I(0.213671) H16J(0.196974) H16K(0.308017) H16L(0.272115)
 H16M(0.313295) H16N(0.359481) H16O(0.372332) H16P(0.329998) H16Q(0.418931)
 H16R(0.399379) H16S(0.45747) H16T(0.490875) H17A(0.525621) H17B(0.493341)
 H17C(0.460424)
;
_shelx_res_checksum              60826
_olex2_submission_special_instructions 'No special instructions were received'