Structural distortion by alkali metal cations modulates the redox and electronic properties of Ce<sup>3+</sup> imidophosphorane complexes.
Boggiano, Andrew C.; Studvick, Chad M.; Steiner, Alexander; Bacsa, John; Popov, Ivan A.; La Pierre, Henry S.; Chemical science 14 (2023) 11708–11717; doi:10.1039/d3sc04262f

data_1569946
_publ_section_title
;
 Structural distortion by alkali metal cations modulates the redox and
 electronic properties of Ce<sup>3+</sup> imidophosphorane complexes.
;
_journal_issue                   42
_journal_name_full               'Chemical science'
_journal_page_first              11708
_journal_page_last               11717
_journal_paper_doi               10.1039/d3sc04262f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C60 H138 Ce N16 O P4 Rb), 3(C4 H10 O)'
_chemical_formula_sum            'C132 H306 Ce2 N32 O5 P8 Rb2'
_chemical_formula_weight         3121.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-03-06
_audit_creation_method
;
Olex2 1.5
(compiled 2023.02.24 svn.rf166f9f3 for OlexSys, GUI svn.r6725)
;
_audit_update_record
;
2023-03-13 deposited with the CCDC.	2023-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.768(3)
_cell_angle_beta                 105.731(3)
_cell_angle_gamma                108.564(3)
_cell_formula_units_Z            1
_cell_length_a                   13.8280(10)
_cell_length_b                   13.9994(10)
_cell_length_c                   23.9161(17)
_cell_measurement_reflns_used    9408
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.392
_cell_measurement_theta_min      2.508
_cell_volume                     4135.0(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2013)'
_computing_data_collection       'APEX2  v2016.5-1 (Bruker, 2014)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.495
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            85806
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_min         1.933
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.262
_exptl_absorpt_correction_T_max  0.5662
_exptl_absorpt_correction_T_min  0.4078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1139 before and 0.0939 after correction.
The Ratio of minimum to maximum transmission is 0.7202.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       prism
_exptl_crystal_F_000             1672
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.477
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.256
_refine_diff_density_max         5.436
_refine_diff_density_min         -2.937
_refine_diff_density_rms         0.183
_refine_ls_extinction_coef       0.0011(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         15631
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1091P)^2^+68.0431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2284
_refine_ls_wR_factor_ref         0.2432
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13918
_reflns_number_total             15631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04262f2.cif
_cod_data_source_block           cerb_a900
_cod_depositor_comments
'Adding full bibliography for 1569945--1569949.cif.'
_cod_database_code               1569946
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Shared sites
{H4SG, H2SK}
2. Others
 Fixed Sof: O1S(0.5) C1S(0.5) H1SE(0.5) H1SF(0.5) C2S(0.5) H2SG(0.5) H2SH(0.5)
 H2SI(0.5) C3S(0.5) H3SE(0.5) H3SF(0.5) C4S(0.5) H4SG(0.5) H4SH(0.5) H4SI(0.5)
 O1(0.5) C1A(0.5) H1AA(0.5) H1AB(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
 C1C(0.5) H1CA(0.5) H1CB(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5) O1SE(0.5)
 C1SE(0.5) H1SG(0.5) H1SH(0.5) C2SE(0.5) H2SJ(0.5) H2SK(0.5) H2SL(0.5)
 C3SE(0.5) H3SG(0.5) H3SH(0.5) C4SE(0.5) H4SJ(0.5) H4SK(0.5) H4SL(0.5)
 O1SB(0.5) C1SB(0.5) H1SA(0.5) H1SB(0.5) C2SB(0.5) H2SA(0.5) H2SB(0.5)
 H2SC(0.5) C3SB(0.5) H3SA(0.5) H3SB(0.5) C4SB(0.5) H4SA(0.5) H4SB(0.5)
 H4SC(0.5) O1SC(0.5) C1SC(0.5) H1SC(0.5) H1SD(0.5) C2SC(0.5) H2SD(0.5)
 H2SE(0.5) H2SF(0.5) C3SC(0.5) H3SC(0.5) H3SD(0.5) C4SC(0.5) H4SD(0.5)
 H4SE(0.5) H4SF(0.5)
 Fixed Uiso: H1A(0.029) H1B(0.029) H2A(0.044) H2B(0.044) H4A(0.068) H4B(0.068)
 H4C(0.068) H5A(0.098) H5B(0.098) H5C(0.098) H6A(0.075) H6B(0.075) H6C(0.075)
 H8A(0.048) H8B(0.048) H8C(0.048) H9A(0.048) H9B(0.048) H9C(0.048) H10A(0.04)
 H10B(0.04) H10C(0.04) H11A(0.038) H11B(0.038) H12A(0.062) H12B(0.062)
 H12C(0.062) H13A(0.025) H13B(0.025) H14A(0.04) H14B(0.04) H14C(0.04)
 H15A(0.03) H15B(0.03) H16A(0.029) H16B(0.029) H18A(0.052) H18B(0.052)
 H18C(0.052) H19A(0.051) H19B(0.051) H19C(0.051) H20A(0.064) H20B(0.064)
 H20C(0.064) H22A(0.044) H22B(0.044) H22C(0.044) H23A(0.059) H23B(0.059)
 H23C(0.059) H24A(0.045) H24B(0.045) H24C(0.045) H25A(0.025) H25B(0.025)
 H26A(0.048) H26B(0.048) H26C(0.048) H27A(0.028) H27B(0.028) H28A(0.043)
 H28B(0.043) H28C(0.043) H29A(0.033) H29B(0.033) H30A(0.036) H30B(0.036)
 H32A(0.064) H32B(0.064) H32C(0.064) H33A(0.083) H33B(0.083) H33C(0.083)
 H34A(0.062) H34B(0.062) H34C(0.062) H36A(0.04) H36B(0.04) H36C(0.04)
 H37A(0.038) H37B(0.038) H37C(0.038) H38A(0.046) H38B(0.046) H38C(0.046)
 H39A(0.033) H39B(0.033) H40A(0.077) H40B(0.077) H40C(0.077) H41A(0.039)
 H41B(0.039) H42A(0.059) H42B(0.059) H42C(0.059) H44A(0.059) H44B(0.059)
 H44C(0.059) H45A(0.093) H45B(0.093) H45C(0.093) H46A(0.078) H46B(0.078)
 H46C(0.078) H47A(0.069) H47B(0.069) H48A(0.055) H48B(0.055) H50A(0.054)
 H50B(0.054) H50C(0.054) H51A(0.05) H51B(0.05) H51C(0.05) H52A(0.05) H52B(0.05)
 H52C(0.05) H53A(0.07) H53B(0.07) H53C(0.07) H54A(0.041) H54B(0.041)
 H55A(0.039) H55B(0.039) H56A(0.068) H56B(0.068) H56C(0.068) H1SE(0.127)
 H1SF(0.127) H2SG(0.159) H2SH(0.159) H2SI(0.159) H3SE(0.127) H3SF(0.127)
 H4SG(0.159) H4SH(0.159) H4SI(0.159) H1AA(0.11) H1AB(0.11) H1BA(0.138)
 H1BB(0.138) H1BC(0.138) H1CA(0.11) H1CB(0.11) H1DA(0.138) H1DB(0.138)
 H1DC(0.138) H1SG(0.127) H1SH(0.127) H2SJ(0.159) H2SK(0.159) H2SL(0.159)
 H3SG(0.127) H3SH(0.127) H4SJ(0.159) H4SK(0.159) H4SL(0.159) H1SA(0.046)
 H1SB(0.046) H2SA(0.06) H2SB(0.06) H2SC(0.06) H3SA(0.046) H3SB(0.046)
 H4SA(0.073) H4SB(0.073) H4SC(0.073) H1SC(0.047) H1SD(0.047) H2SD(0.073)
 H2SE(0.073) H2SF(0.073) H3SC(0.046) H3SD(0.046) H4SD(0.06) H4SE(0.06)
 H4SF(0.06)
 Fixed X: H1A(0.434388) H1B(0.370368) H2A(0.25708) H2B(0.287078) H4A(0.411521)
 H4B(0.32241) H4C(0.415337) H5A(0.290071) H5B(0.195181) H5C(0.189634)
 H6A(0.261194) H6B(0.180719) H6C(0.167686) H8A(0.443673) H8B(0.558082)
 H8C(0.484281) H9A(0.63681) H9B(0.65012) H9C(0.538272) H10A(0.637721)
 H10B(0.711205) H10C(0.693418) H11A(0.623872) H11B(0.718298) H12A(0.704883)
 H12B(0.68775) H12C(0.586084) H13A(0.534328) H13B(0.575236) H14A(0.712491)
 H14B(0.707326) H14C(0.755011) H15A(0.010703) H15B(0.07504) H16A(0.074939)
 H16B(0.084547) H18A(0.426352) H18B(0.426952) H18C(0.416427) H19A(0.169398)
 H19B(0.271135) H19C(0.283839) H20A(0.23978) H20B(0.268236) H20C(0.153419)
 H22A(0.318) H22B(0.240721) H22C(0.245272) H23A(0.099825) H23B(0.150708)
 H23C(0.227851) H24A(0.048351) H24B(0.04549) H24C(-0.009908) H25A(0.474873)
 H25B(0.41776) H26A(0.419009) H26B(0.476198) H26C(0.538908) H27A(0.168161)
 H27B(0.258703) H28A(0.15297) H28B(0.271189) H28C(0.175677) H29A(0.972055)
 H29B(0.878944) H30A(0.880841) H30B(1.006023) H32A(0.971289) H32B(0.943497)
 H32C(0.849814) H33A(1.078779) H33B(1.087273) H33C(1.109015) H34A(0.801327)
 H34B(0.888763) H34C(0.899827) H36A(0.651691) H36B(0.637266) H36C(0.741903)
 H37A(0.701099) H37B(0.613738) H37C(0.626209) H38A(0.864222) H38B(0.758496)
 H38C(0.844307) H39A(0.83106) H39B(0.724257) H40A(0.785672) H40B(0.691441)
 H40C(0.678648) H41A(0.905564) H41B(0.964749) H42A(0.988963) H42B(1.076033)
 H42C(1.052572) H44A(0.705614) H44B(0.69561) H44C(0.665391) H45A(0.476983)
 H45B(0.582794) H45C(0.593649) H46A(0.485271) H46B(0.511946) H46C(0.407286)
 H47A(0.404437) H47B(0.347161) H48A(0.284309) H48B(0.341739) H50A(0.2399)
 H50B(0.280804) H50C(0.332984) H51A(0.504858) H51B(0.454882) H51C(0.539523)
 H52A(0.393433) H52B(0.31331) H52C(0.278101) H53A(0.809312) H53B(0.820758)
 H53C(0.710076) H54A(0.790772) H54B(0.709069) H55A(0.654773) H55B(0.591632)
 H56A(0.744485) H56B(0.814373) H56C(0.769783) H1SE(0.087393) H1SF(0.014987)
 H2SG(-0.049331) H2SH(-0.066943) H2SI(-0.13936) H3SE(0.070333) H3SF(0.139723)
 H4SG(0.092924) H4SH(-0.032246) H4SI(0.037252) H1AA(-0.167487) H1AB(-0.104644)
 H1BA(-0.230166) H1BB(-0.173778) H1BC(-0.110926) H1CA(0.101914) H1CB(0.031423)
 H1DA(0.204059) H1DB(0.18734) H1DC(0.116737) H1SG(-0.011221) H1SH(0.117604)
 H2SJ(-0.02648) H2SK(0.091184) H2SL(0.077878) H3SG(0.080932) H3SH(-0.039131)
 H4SJ(-0.04112) H4SK(0.036619) H4SL(-0.08363) H1SA(0.206918) H1SB(0.094798)
 H2SA(0.006142) H2SB(0.119046) H2SC(0.0983) H3SA(-0.005232) H3SB(-0.042572)
 H4SA(-0.108313) H4SB(-0.085982) H4SC(0.002048) H1SC(0.010846) H1SD(-0.02873)
 H2SD(-0.028153) H2SE(-0.133927) H2SF(-0.07172) H3SC(0.19546) H3SD(0.084505)
 H4SD(-0.013188) H4SE(0.088971) H4SF(0.085573)
 Fixed Y: H1A(-0.013416) H1B(-0.077489) H2A(0.005643) H2B(0.02353)
 H4A(0.338559) H4B(0.365984) H4C(0.34099) H5A(0.207305) H5B(0.112921)
 H5C(0.225791) H6A(0.206622) H6B(0.240573) H6C(0.121928) H8A(-0.103512) H8B(-
 0.073831) H8C(-0.007081) H9A(0.006636) H9B(-0.065433) H9C(-0.095858)
 H10A(0.148219) H10B(0.082431) H10C(0.158599) H11A(0.367129) H11B(0.349892)
 H12A(0.511717) H12B(0.442757) H12C(0.453799) H13A(0.167361) H13B(0.286968)
 H14A(0.180776) H14B(0.22147) H14C(0.301824) H15A(0.020012) H15B(0.024237)
 H16A(-0.126865) H16B(-0.085469) H18A(-0.010216) H18B(-0.118477) H18C(-
 0.035237) H19A(-0.174124) H19B(-0.209607) H19C(-0.09672) H20A(-0.174785) H20B(-
 0.248219) H20C(-0.235743) H22A(0.302767) H22B(0.368019) H22C(0.297439)
 H23A(0.168644) H23B(0.291112) H23C(0.226151) H24A(0.209045) H24B(0.284381)
 H24C(0.162364) H25A(0.202701) H25B(0.25185) H26A(0.126672) H26B(0.07752)
 H26C(0.190787) H27A(0.03003) H27B(0.038985) H28A(0.129551) H28B(0.210885)
 H28C(0.196963) H29A(0.167672) H29B(0.092798) H30A(0.223776) H30B(0.263984)
 H32A(0.523527) H32B(0.574053) H32C(0.486711) H33A(0.414725) H33B(0.531875)
 H33C(0.472402) H34A(0.378185) H34B(0.479647) H34C(0.370089) H36A(0.157666)
 H36B(0.052069) H36C(0.152348) H37A(-0.00391) H37B(-0.041171) H37C(0.060567)
 H38A(0.059827) H38B(-0.04141) H38C(-0.006274) H39A(0.48322) H39B(0.409945)
 H40A(0.375647) H40B(0.417577) H40C(0.302321) H41A(0.314148) H41B(0.302719)
 H42A(0.497028) H42B(0.442887) H42C(0.482017) H44A(0.667846) H44B(0.594496)
 H44C(0.545736) H45A(0.675418) H45B(0.668771) H45C(0.745529) H46A(0.433484)
 H46B(0.481968) H46C(0.483402) H47A(0.686223) H47B(0.564025) H48A(0.554211)
 H48B(0.676386) H50A(0.456021) H50B(0.436745) H50C(0.409145) H51A(0.513177)
 H51B(0.561058) H51C(0.635384) H52A(0.711677) H52B(0.622838) H52C(0.64032)
 H53A(0.721499) H53B(0.611858) H53C(0.62622) H54A(0.649648) H54B(0.5414)
 H55A(0.771765) H55B(0.765864) H56A(0.827738) H56B(0.804562) H56C(0.896406)
 H1SE(0.09261) H1SF(0.057694) H2SG(0.162602) H2SH(0.084487) H2SI(0.049565)
 H3SE(-0.084774) H3SF(-0.058434) H4SG(-0.233453) H4SH(-0.249211) H4SI(-0.22283)
 H1AA(-0.539337) H1AB(-0.431118) H1BA(-0.413234) H1BB(-0.452933) H1BC(-0.3447)
 H1CA(-0.372151) H1CB(-0.469869) H1DA(-0.474034) H1DB(-0.473079) H1DC(-
 0.570952) H1SG(-0.148145) H1SH(-0.104276) H2SJ(-0.243704) H2SK(-0.238085)
 H2SL(-0.162238) H3SG(0.074821) H3SH(-0.007948) H4SJ(0.154921) H4SK(0.161611)
 H4SL(0.078713) H1SA(-0.198009) H1SB(-0.281715) H2SA(-0.234329) H2SB(-0.152272)
 H2SC(-0.272748) H3SA(-0.108774) H3SB(-0.159024) H4SA(-0.265044) H4SB(-
 0.318679) H4SC(-0.285313) H1SC(-0.067271) H1SD(-0.128871) H2SD(-0.226623)
 H2SE(-0.219998) H2SF(-0.286559) H3SC(-0.190341) H3SD(-0.271877) H4SD(-
 0.224461) H4SE(-0.125983) H4SF(-0.239204)
 Fixed Z: H1A(0.948468) H1B(0.88158) H2A(0.866219) H2B(0.937112) H4A(0.970977)
 H4B(0.924107) H4C(0.904837) H5A(0.99316) H5B(0.945122) H5C(0.950168)
 H6A(0.819661) H6B(0.847011) H6C(0.834504) H8A(0.808663) H8B(0.798029)
 H8C(0.779122) H9A(0.954258) H9B(0.902742) H9C(0.916358) H10A(0.837359)
 H10B(0.859367) H10C(0.906829) H11A(0.898929) H11B(0.947641) H12A(0.975123)
 H12B(1.023608) H12C(0.977139) H13A(0.999812) H13B(1.02873) H14A(1.008563)
 H14B(1.072264) H14C(1.03467) H15A(0.575933) H15B(0.643734) H16A(0.598765)
 H16B(0.53937) H18A(0.603601) H18B(0.619393) H18C(0.666093) H19A(0.510942)
 H19B(0.524321) H19C(0.51196) H20A(0.66603) H20B(0.622481) H20C(0.60266)
 H22A(0.641561) H22B(0.631268) H22C(0.575806) H23A(0.691728) H23B(0.70011)
 H23C(0.713924) H24A(0.542315) H24B(0.596294) H24C(0.588085) H25A(0.593133)
 H25B(0.542522) H26A(0.469057) H26B(0.519713) H26C(0.512337) H27A(0.49791)
 H27B(0.466949) H28A(0.423855) H28B(0.4596) H28C(0.487367) H29A(0.769841)
 H29B(0.790454) H30A(0.855844) H30B(0.8602) H32A(0.791022) H32B(0.84481)
 H32C(0.792033) H33A(0.910557) H33B(0.913027) H33C(0.859749) H34A(0.868801)
 H34B(0.914808) H34C(0.919315) H36A(0.643867) H36B(0.603971) H36C(0.614857)
 H37A(0.747643) H37B(0.682723) H37C(0.725526) H38A(0.653768) H38B(0.637802)
 H38C(0.703155) H39A(0.673797) H39B(0.683386) H40A(0.580565) H40B(0.582637)
 H40C(0.590168) H41A(0.633788) H41B(0.698732) H42A(0.665075) H42B(0.669844)
 H42C(0.728242) H44A(0.691436) H44B(0.632701) H44C(0.686194) H45A(0.583412)
 H45B(0.570792) H45C(0.628366) H46A(0.616953) H46B(0.562648) H46C(0.578715)
 H47A(0.656033) H47B(0.632951) H48A(0.703459) H48B(0.726598) H50A(0.765411)
 H50B(0.831095) H50C(0.782524) H51A(0.860186) H51B(0.903816) H51C(0.878368)
 H52A(0.848083) H52B(0.868734) H52C(0.802228) H53A(0.902253) H53B(0.905727)
 H53C(0.904761) H54A(0.806805) H54B(0.8098) H55A(0.848854) H55B(0.781146)
 H56A(0.759323) H56B(0.817942) H56C(0.822883) H1SE(1.011771) H1SF(1.053415)
 H2SG(0.993846) H2SH(0.93517) H2SI(0.97682) H3SE(1.063388) H3SF(1.019562)
 H4SG(1.023743) H4SH(1.001735) H4SI(0.957839) H1AA(0.469834) H1AB(0.456524)
 H1BA(0.502545) H1BB(0.55839) H1BC(0.545078) H1CA(0.503145) H1CB(0.450332)
 H1DA(0.492129) H1DB(0.555798) H1DC(0.502901) H1SG(1.071537) H1SH(1.092005)
 H2SJ(0.987855) H2SK(1.024889) H2SL(0.979985) H3SG(1.113103) H3SH(1.089475)
 H4SJ(1.075184) H4SK(1.035685) H4SL(1.012019) H1SA(0.79664) H1SB(0.754092)
 H2SA(0.818319) H2SB(0.861165) H2SC(0.853268) H3SA(0.691446) H3SB(0.742758)
 H4SA(0.638873) H4SB(0.6946) H4SC(0.661506) H1SC(0.719643) H1SD(0.76704)
 H2SD(0.656369) H2SE(0.669047) H2SF(0.703303) H3SC(0.818707) H3SD(0.773885)
 H4SD(0.828205) H4SE(0.867596) H4SF(0.875103)
;
_shelx_res_checksum              15197
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a loop with paratone'
_olex2_submission_special_instructions 'No special instructions were received'