Influence of neutral auxiliary ligands on crystal structure and magnetic behaviour of new [MnII2MnIII2] clusters supported by p-adamantylcalix[4]arene
Ovsyannikov, Alexander S.; Strelnikova, Iuliia V.; Samigullina, Aida I.; Islamov, Daut R.; Cherosov, Mikhail A.; Batulin, Ruslan G.; Kiiamov, Airat G.; Gubaidullin, Aidar T.; Dorovatovskii, Pavel V.; Solovieva, Svetlana E.; Antipin, Igor S.; New Journal of Chemistry 48 (2024) 203–215; doi:10.1039/D3NJ04809H

data_7062886
_publ_section_title
;
 Influence of neutral auxiliary ligands on crystal structure and magnetic
 behaviour of new [MnII2MnIII2] clusters supported by
 p-adamantylcalix[4]arene
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              203
_journal_page_last               215
_journal_paper_doi               10.1039/D3NJ04809H
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety
'C148 H182 Mn4 N4 O14, C3 H7 N O, C H4 O, 2(C2 H3 N)'
_chemical_formula_sum            'C156 H199 Mn4 N7 O16'
_chemical_formula_weight         2647.97
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-08-10
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2023-11-15 deposited with the CCDC.	2023-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                99.17(3)
_cell_angle_beta                 101.29(3)
_cell_angle_gamma                96.07(3)
_cell_formula_units_Z            2
_cell_length_a                   16.780(3)
_cell_length_b                   18.450(4)
_cell_length_c                   23.540(5)
_cell_measurement_reflns_used    3100
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.000
_cell_measurement_theta_min      2.900
_cell_volume                     6984(3)
_computing_data_collection       'XDS (Kabsh, 2010)'
_computing_data_reduction        'XDS (Kabsh, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7527
_diffrn_reflns_av_R_equivalents  0.0957
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            126005
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.848
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.196
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.898
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsh, 2010)'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_description       prism
_exptl_crystal_F_000             2824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1660
_refine_ls_number_reflns         31238
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^+3.7088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1831
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18514
_reflns_number_total             31238
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3nj04809h2.cif
_cod_data_source_block           KMV180
_cod_depositor_comments
'Adding full bibliography for 7062886--7062889.cif.'
_cod_original_cell_volume        6985(3)
_cod_database_code               7062886
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.962
_shelx_estimated_absorpt_t_min   0.868
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H1AA(0.046) H1AB(0.046) H3A(0.044) H5AA(0.043) H8AA(0.047)
 H8AB(0.047) H10A(0.05) H12A(0.054) H15A(0.052) H15B(0.052) H17A(0.055)
 H19A(0.053) H22A(0.051) H22B(0.051) H24A(0.053) H26A(0.051) H30A(0.056)
 H30B(0.056) H31A(0.052) H31B(0.052) H32A(0.052) H32B(0.052) H33A(0.066)
 H33B(0.066) H34A(0.063) H35A(0.066) H35B(0.066) H36A(0.058) H37A(0.061)
 H37B(0.061) H38A(0.059) H68A(0.071) H68B(0.071) H40A(0.066) H40B(0.066)
 H41A(0.066) H41B(0.066) H42A(0.066) H42B(0.066) H43A(0.076) H44A(0.07)
 H44B(0.07) H45A(0.07) H46A(0.07) H46B(0.07) H47A(0.076) H48A(0.076)
 H48B(0.076) H50A(0.081) H50B(0.081) H51A(0.075) H51B(0.075) H52A(0.068)
 H52B(0.068) H53A(0.073) H54A(0.088) H54B(0.088) H55A(0.085) H56A(0.091)
 H56B(0.091) H57A(0.074) H58A(0.076) H58B(0.076) H60A(0.071) H60B(0.071)
 H61A(0.071) H61B(0.071) H62A(0.093) H63A(0.083) H63B(0.083) H64A(0.083)
 H65A(0.083) H65B(0.083) H66A(0.093) H67A(0.093) H67B(0.093) H78A(0.125)
 H78B(0.125) H78C(0.125) H76A(0.06) H79A(0.125) H79B(0.125) H79C(0.125)
 H73A(0.088) H73B(0.088) H73C(0.088) H74A(0.13) H74B(0.13) H74C(0.13)
 H71A(0.061) H1BA(0.047) H1BB(0.047) H3B(0.05) H5BA(0.053) H8BA(0.052)
 H8BB(0.052) H10B(0.053) H12B(0.048) H15C(0.049) H15D(0.049) H17B(0.049)
 H19B(0.051) H22C(0.048) H22D(0.048) H24B(0.049) H26B(0.05) H30C(0.069)
 H30D(0.069) H31C(0.069) H31D(0.069) H32C(0.069) H32D(0.069) H33C(0.077)
 H34B(0.077) H34C(0.077) H35C(0.072) H35D(0.072) H36B(0.072) H37C(0.077)
 H37D(0.077) H38B(0.072) H40E(0.087) H40F(0.087) H41E(0.069) H41F(0.069)
 H42E(0.076) H42F(0.076) H43B(0.09) H44E(0.095) H44F(0.095) H45B(0.089)
 H46E(0.11) H46F(0.11) H47B(0.077) H48E(0.09) H48F(0.09) H49A(0.056)
 H49B(0.056) H51C(0.064) H51D(0.064) H52C(0.059) H52D(0.059) H53B(0.062)
 H54C(0.064) H54D(0.064) H55B(0.063) H56C(0.069) H56D(0.069) H57B(0.068)
 H58C(0.068) H58D(0.068) H60E(0.062) H60F(0.062) H61E(0.056) H61F(0.056)
 H62D(0.058) H62E(0.058) H63E(0.078) H63F(0.078) H64B(0.072) H65E(0.072)
 H65F(0.072) H66B(0.059) H67E(0.062) H67F(0.062) H68D(0.066) H74D(0.134)
 H74E(0.134) H74F(0.134) H73D(0.157) H73E(0.157) H73F(0.157) H71B(0.072)
 H79G(0.126) H79H(0.126) H79I(0.126) H78G(0.109) H78H(0.109) H78I(0.109)
 H76B(0.074) H84A(0.128) H84B(0.128) H84C(0.128) H83A(0.129) H83B(0.129)
 H83C(0.129) H81(0.08) H87A(0.085) H87B(0.085) H87C(0.085) H90A(0.08)
 H90B(0.08) H90C(0.08) H44C(0.07) H44D(0.07) H43C(0.07) H48C(0.076) H48D(0.076)
 H45C(0.07) H46C(0.076) H46D(0.076) H47C(0.076) H41C(0.066) H41D(0.066)
 H42C(0.066) H42D(0.066) H40C(0.066) H40D(0.066) H60C(0.071) H60D(0.071)
 H62B(0.071) H62C(0.071) H61C(0.071) H61D(0.071) H68C(0.093) H67C(0.093)
 H67D(0.093) H66C(0.083) H65C(0.083) H65D(0.083) H64C(0.083) H63C(0.093)
 H63D(0.093) H91A(0.124) H92A(0.178) H92B(0.178) H92C(0.178) H92D(0.178)
 H92E(0.178) H92F(0.178) H91B(0.124) H30E(0.069) H30F(0.069) H32E(0.069)
 H32F(0.069) H34D(0.072) H34E(0.072) H35E(0.072) H36C(0.072) H36D(0.072)
 H37E(0.077) H33D(0.077) H38C(0.077) H38D(0.077) H31E(0.069) H31F(0.069)
 H79D(0.125) H79E(0.125) H79F(0.125) H78D(0.125) H78E(0.125) H78F(0.125)
 H76C(0.06)
 Fixed X: H1AA(1.076841) H1AB(1.044565) H3A(1.051493) H5AA(1.005255)
 H8AA(0.966715) H8AB(0.982174) H10A(0.86972) H12A(0.641491) H15A(0.615886)
 H15B(0.692039) H17A(0.55991) H19A(0.622863) H22A(0.718683) H22B(0.772408)
 H24A(0.761732) H26A(0.983211) H30A(1.103661) H30B(1.006693) H31A(0.95929)
 H31B(0.918746) H32A(1.168054) H32B(1.112239) H33A(1.193725) H33B(1.15381)
 H34A(1.077121) H35A(0.944911) H35B(1.003274) H36A(0.932971) H37A(1.066797)
 H37B(1.049441) H38A(1.182732) H68A(0.798319) H68B(0.737612) H40A(0.73042)
 H40B(0.811517) H41A(0.599058) H41B(0.60387) H42A(0.723148) H42B(0.807243)
 H43A(0.741075) H44A(0.813324) H44B(0.732662) H45A(0.746477) H46A(0.611809)
 H46B(0.609958) H47A(0.532991) H48A(0.606058) H48B(0.603926) H50A(0.535855)
 H50B(0.587346) H51A(0.563754) H51B(0.497373) H52A(0.416489) H52B(0.429534)
 H53A(0.307867) H54A(0.340354) H54B(0.387662) H55A(0.479081) H56A(0.519199)
 H56B(0.424075) H57A(0.440205) H58A(0.348028) H58B(0.316249) H60A(0.795056)
 H60B(0.892184) H61A(0.986448) H61B(0.946702) H62A(0.983944) H63A(0.865846)
 H63B(0.851663) H64A(0.733538) H65A(0.715449) H65B(0.761345) H66A(0.829634)
 H67A(0.912429) H67B(0.964117) H78A(0.986393) H78B(1.040535) H78C(0.983282)
 H76A(1.1385) H79A(1.171125) H79B(1.195434) H79C(1.12927) H73A(1.187372)
 H73B(1.272131) H73C(1.192023) H74A(1.305717) H74B(1.278424) H74C(1.353671)
 H71A(1.223736) H1BA(0.384606) H1BB(0.307605) H3B(0.282135) H5BA(0.446155)
 H8BA(0.577439) H8BB(0.591391) H10B(0.505764) H12B(0.475127) H15C(0.53271)
 H15D(0.553669) H17B(0.387498) H19B(0.213762) H22C(0.340668) H22D(0.249987)
 H24B(0.155953) H26B(0.187694) H30C(0.272829) H30D(0.354233) H31C(0.212542)
 H31D(0.187454) H32C(0.394661) H32D(0.338015) H33C(0.312222) H34B(0.167931)
 H34C(0.201443) H35C(0.134903) H35D(0.125903) H36B(0.246345) H37C(0.254342)
 H37D(0.342335) H38B(0.101769) H40E(0.365646) H40F(0.452734) H41E(0.433901)
 H41F(0.354065) H42E(0.566145) H42F(0.572979) H43B(0.561253) H44E(0.505431)
 H44F(0.454635) H45B(0.363259) H46E(0.313052) H46F(0.284269) H47B(0.341322)
 H48E(0.481402) H48F(0.435831) H49A(0.188198) H49B(0.260395) H51C(0.122424)
 H51D(0.151778) H52C(0.263797) H52D(0.30713) H53B(0.21051) H54C(0.230383)
 H54D(0.138223) H55B(0.13515) H56C(0.043601) H56D(0.02238) H57B(0.026514)
 H58C(0.06826) H58D(0.118414) H60E(0.138998) H60F(0.104944) H61E(0.107182)
 H61F(0.052188) H62D(-0.001068) H62E(0.020222) H63E(-0.106256) H63F(-0.042985)
 H64B(0.023838) H65E(0.04242) H65F(-0.05381) H66B(-0.02943) H67E(-0.09756)
 H67F(-0.139535) H68D(-0.116714) H74D(0.419779) H74E(0.327676) H74F(0.401906)
 H73D(0.36277) H73E(0.35087) H73F(0.286821) H71B(0.454054) H79G(0.785002)
 H79H(0.858223) H79I(0.856262) H78G(0.843964) H78H(0.86058) H78I(0.778448)
 H76B(0.66871) H84A(0.732292) H84B(0.70604) H84C(0.656178) H83A(0.696605)
 H83B(0.758005) H83C(0.792485) H81(0.85353) H87A(0.174881) H87B(0.252879)
 H87C(0.16226) H90A(0.289384) H90B(0.319503) H90C(0.367994) H44C(0.743518)
 H44D(0.682772) H43C(0.801869) H48C(0.672822) H48D(0.726851) H45C(0.603566)
 H46C(0.571197) H46D(0.533257) H47C(0.586121) H41C(0.691938) H41D(0.616621)
 H42C(0.82197) H42D(0.822941) H40C(0.626528) H40D(0.708944) H60C(0.915597)
 H60D(0.818222) H62B(0.896987) H62C(0.966566) H61C(0.78029) H61D(0.734047)
 H68C(0.932388) H67C(0.792966) H67D(0.797293) H66C(0.687161) H65C(0.730314)
 H65D(0.754713) H64C(0.866172) H63C(0.935365) H63D(0.969623) H91A(0.658586)
 H92A(0.745921) H92B(0.673574) H92C(0.759936) H92D(0.674139) H92E(0.715704)
 H92F(0.771942) H91B(0.66969) H30E(0.191804) H30F(0.216325) H32E(0.349504)
 H32F(0.26225) H34D(0.126104) H34E(0.154003) H35E(0.098103) H36C(0.193229)
 H36D(0.156862) H37E(0.299653) H33D(0.252899) H38C(0.237586) H38D(0.331787)
 H31E(0.389857) H31F(0.347928) H79D(1.069092) H79E(1.114041) H79F(1.162552)
 H78D(1.118861) H78E(1.085452) H78F(1.022284) H76C(1.070928)
 Fixed Y: H1AA(0.197023) H1AB(0.125209) H3A(0.195566) H5AA(-0.002288) H8AA(-
 0.112607) H8AB(-0.117525) H10A(-0.091926) H12A(-0.096911) H15A(-0.131423)
 H15B(-0.125851) H17A(-0.016954) H19A(0.167933) H22A(0.16712) H22B(0.100617)
 H24A(0.268214) H26A(0.283111) H30A(0.240319) H30B(0.239841) H31A(0.056278)
 H31B(0.127889) H32A(0.129113) H32B(0.056872) H33A(0.245038) H33B(0.246782)
 H34A(0.308355) H35A(0.243498) H35B(0.246003) H36A(0.123853) H37A(0.134452)
 H37B(0.060043) H38A(0.12446) H68A(0.403363) H68B(0.362963) H40A(0.03432)
 H40B(0.005384) H41A(-0.137945) H41B(-0.050872) H42A(-0.187338) H42B(-0.132893)
 H43A(-0.159792) H44A(-0.037752) H44B(-0.03692) H45A(0.061296) H46A(0.009599)
 H46B(0.039046) H47A(-0.082532) H48A(-0.126846) H48B(-0.183638) H50A(0.070426)
 H50B(0.151158) H51A(0.228651) H51B(0.197864) H52A(0.073797) H52B(0.021098)
 H53A(0.075956) H54A(0.125818) H54B(0.055747) H55A(0.157129) H56A(0.262887)
 H56B(0.257001) H57A(0.283769) H58A(0.183935) H58B(0.206056) H60A(0.320282)
 H60B(0.333718) H61A(0.399973) H61B(0.425602) H62A(0.531342) H63A(0.535682)
 H63B(0.574729) H64A(0.492848) H65A(0.428343) H65B(0.510763) H66A(0.424606)
 H67A(0.5326) H67B(0.464458) H78A(-0.269347) H78B(-0.332942) H78C(-0.341007)
 H76A(-0.173029) H79A(-0.330872) H79B(-0.28009) H79C(-0.353094) H73A(-0.000293)
 H73B(0.044523) H73C(0.084882) H74A(0.150365) H74B(0.179454) H74C(0.132796)
 H71A(0.051736) H1BA(0.358278) H1BB(0.318844) H3B(0.36186) H5BA(0.513094)
 H8BA(0.556414) H8BB(0.53606) H10B(0.661049) H12B(0.811042) H15C(0.799434)
 H15D(0.720393) H17B(0.820547) H19B(0.677225) H22C(0.544574) H22D(0.566126)
 H24B(0.549201) H26B(0.388726) H30C(0.537723) H30D(0.52991) H31C(0.345011)
 H31D(0.42586) H32C(0.401001) H32D(0.330143) H33C(0.339636) H34B(0.329452)
 H34C(0.287811) H35C(0.494638) H35D(0.458746) H36B(0.546899) H37C(0.443414)
 H37D(0.471042) H38B(0.36254) H40E(0.8349) H40F(0.885543) H41E(0.717637)
 H41F(0.727405) H42E(0.799592) H42F(0.865438) H43B(0.914016) H44E(0.97396)
 H44F(0.981472) H45B(0.952366) H46E(0.898106) H46F(0.840655) H47B(0.778541)
 H48E(0.810839) H48F(0.882266) H49A(0.734271) H49B(0.799427) H51C(0.731204)
 H51D(0.794815) H52C(0.898661) H52D(0.900652) H53B(0.987016) H54C(0.927218)
 H54D(0.945967) H55B(0.822648) H56C(0.760693) H56D(0.842988) H57B(0.818545)
 H58C(0.942992) H58D(0.925084) H60E(0.512409) H60F(0.425937) H61E(0.601955)
 H61F(0.572955) H62D(0.436477) H62E(0.3791) H63E(0.437974) H63F(0.381058)
 H64B(0.481277) H65E(0.603122) H65F(0.574708) H66B(0.628224) H67E(0.52778)
 H67F(0.528549) H68D(0.405259) H74D(0.773111) H74E(0.7737) H74F(0.825744)
 H73D(0.673938) H73E(0.759406) H73F(0.697039) H71B(0.635243) H79G(0.710688)
 H79H(0.754406) H79I(0.667862) H78G(0.642565) H78H(0.731282) H78I(0.688558)
 H76B(0.670645) H84A(0.698838) H84B(0.63403) H84C(0.70323) H83A(0.715358)
 H83B(0.654996) H83C(0.738381) H81(0.808038) H87A(0.869935) H87B(0.921637)
 H87C(0.933283) H90A(0.613692) H90B(0.557591) H90C(0.639766) H44C(0.053578)
 H44D(0.016857) H43C(-0.050037) H48C(-0.127864) H48D(-0.171446) H45C(0.037502)
 H46C(-0.065031) H46D(-0.07909) H47C(-0.187251) H41C(-0.192595) H41D(-0.158865)
 H42C(-0.105197) H42D(-0.01818) H40C(-0.020728) H40D(0.031841) H60C(0.433426)
 H60D(0.417982) H62B(0.349131) H62C(0.396937) H61C(0.327231) H61D(0.33896)
 H68C(0.473629) H67C(0.436536) H67D(0.516474) H66C(0.422969) H65C(0.475865)
 H65D(0.536309) H64C(0.550156) H63C(0.560108) H63D(0.490355) H91A(0.563301)
 H92A(0.458699) H92B(0.467851) H92C(0.520226) H92D(0.477299) H92E(0.462983)
 H92F(0.49099) H91B(0.573126) H30E(0.41304) H30F(0.49726) H32E(0.337682)
 H32F(0.316301) H34D(0.338838) H34E(0.315954) H35E(0.432911) H36C(0.537478)
 H36D(0.484767) H37E(0.518969) H33D(0.292062) H38C(0.39933) H38D(0.399329)
 H31E(0.467091) H31F(0.533277) H79D(-0.378835) H79E(-0.341088) H79F(-0.340278)
 H78D(-0.268697) H78E(-0.193502) H78F(-0.267355) H76C(-0.230968)
 Fixed Z: H1AA(0.918829) H1AB(0.942459) H3A(0.811684) H5AA(0.703138)
 H8AA(0.807193) H8AB(0.741523) H10A(0.662727) H12A(0.692214) H15A(0.785373)
 H15B(0.839596) H17A(0.765152) H19A(0.889324) H22A(0.981552) H22B(0.986612)
 H24A(0.932831) H26A(0.890875) H30A(0.741296) H30B(0.720761) H31A(0.633687)
 H31B(0.654649) H32A(0.70799) H32B(0.666689) H33A(0.667503) H33B(0.600078)
 H34A(0.663116) H35A(0.613936) H35B(0.567612) H36A(0.555762) H37A(0.534969)
 H37B(0.560412) H38A(0.609291) H68A(0.957487) H68B(0.89668) H40A(0.624456)
 H40B(0.608559) H41A(0.589978) H41B(0.613531) H42A(0.561519) H42B(0.570223)
 H43A(0.46869) H44A(0.500145) H44B(0.450906) H45A(0.531524) H46A(0.476973)
 H46B(0.54455) H47A(0.512363) H48A(0.440424) H48B(0.485194) H50A(0.704568)
 H50B(0.729974) H51A(0.819855) H51B(0.85393) H52A(0.81769) H52B(0.760177)
 H53A(0.734267) H54A(0.653892) H54B(0.661249) H55A(0.646254) H56A(0.723538)
 H56B(0.692975) H57A(0.795621) H58A(0.808902) H58B(0.746031) H60A(0.808482)
 H60B(0.812701) H61A(0.910159) H61B(0.965312) H62A(0.922384) H63A(0.965928)
 H63B(0.909298) H64A(0.908673) H65A(0.810099) H65B(0.815742) H66A(0.763353)
 H67A(0.823686) H67B(0.823307) H78A(0.942074) H78B(0.957216) H78C(0.892979)
 H76A(0.899546) H79A(0.933249) H79B(0.888415) H79C(0.864531) H73A(0.836824)
 H73B(0.832119) H73C(0.829993) H74A(0.977544) H74B(0.917123) H74C(0.925609)
 H71A(0.986456) H1BA(0.609414) H1BB(0.629622) H3B(0.726288) H5BA(0.845875)
 H8BA(0.824094) H8BB(0.758374) H10B(0.850609) H12B(0.744637) H15C(0.65694)
 H15D(0.629118) H17B(0.643948) H19B(0.525688) H22C(0.487559) H22D(0.470596)
 H24B(0.539635) H26B(0.635238) H30C(0.849027) H30D(0.894952) H31C(0.786038)
 H31D(0.782757) H32C(0.899605) H32D(0.856965) H33C(0.954543) H34B(0.927022)
 H34C(0.873299) H35C(0.865623) H35D(0.922154) H36B(0.946592) H37C(0.992933)
 H37D(0.981112) H38B(0.837361) H40E(0.798118) H40F(0.808826) H41E(0.903214)
 H41F(0.856694) H42E(0.917318) H42F(0.880802) H43B(0.97881) H44E(0.90293)
 H44F(0.953952) H45B(0.861128) H46E(0.936046) H46F(0.874714) H47B(0.953314)
 H48E(0.997431) H48F(1.007793) H49A(0.658868) H49B(0.693376) H51C(0.553001)
 H51D(0.519392) H52C(0.573008) H52D(0.640389) H53B(0.636346) H54C(0.719947)
 H54D(0.705261) H55B(0.721801) H56C(0.63177) H56D(0.649195) H57B(0.548055)
 H58C(0.598157) H58D(0.547347) H60E(0.704489) H60F(0.683033) H61E(0.636823)
 H61F(0.57171) H62D(0.537156) H62E(0.580502) H63E(0.681407) H63F(0.669057)
 H64B(0.745278) H65E(0.724789) H65F(0.715539) H66B(0.633884) H67E(0.557165)
 H67F(0.612894) H68D(0.578452) H74D(0.488103) H74E(0.453695) H74F(0.440579)
 H73D(0.317824) H73E(0.33171) H73F(0.344972) H71B(0.384098) H79G(0.691702)
 H79H(0.670674) H79I(0.672304) H78G(0.551588) H78H(0.564498) H78I(0.519964)
 H76B(0.625071) H84A(0.959576) H84B(0.902753) H84C(0.907934) H83A(0.806588)
 H83B(0.8132) H83C(0.8106) H81(0.897489) H87A(0.18359) H87B(0.226726)
 H87C(0.234679) H90A(0.661604) H90B(0.703916) H90C(0.714669) H44C(0.531947)
 H44D(0.470469) H43C(0.482833) H48C(0.437026) H48D(0.479927) H45C(0.543146)
 H46C(0.465663) H46D(0.520797) H47C(0.487472) H41C(0.5698) H41D(0.59156)
 H42C(0.571367) H42D(0.59152) H40C(0.626333) H40D(0.626108) H60C(0.970329)
 H60D(0.960815) H62B(0.813329) H62C(0.865169) H61C(0.811828) H61D(0.864515)
 H68C(0.79348) H67C(0.751148) H67D(0.790723) H66C(0.806148) H65C(0.907262)
 H65D(0.870337) H64C(0.956243) H63C(0.878989) H63D(0.901958) H91A(0.663779)
 H92A(0.657185) H92B(0.691968) H92C(0.715728) H92D(0.646204) H92E(0.709912)
 H92F(0.667894) H91B(0.712075) H30E(0.776553) H30F(0.81071) H32E(0.864106)
 H32F(0.819543) H34D(0.896816) H34E(0.836234) H35E(0.842793) H36C(0.904059)
 H36D(0.943381) H37E(0.979814) H33D(0.918539) H38C(0.987216) H38D(0.983369)
 H31E(0.91839) H31F(0.894216) H79D(0.863545) H79E(0.929677) H79F(0.877577)
 H78D(0.802039) H78E(0.82429) H78F(0.795294) H76C(0.956799)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              83957
_shelx_hkl_checksum              2288
_shelx_fab_checksum              61116
_olex2_submission_special_instructions 'No special instructions were received'