Ligand Control of Manganese Telluride Molecular Cluster Core Nuclearity.
Choi, Bonnie; Paley, Daniel W.; Siegrist, Theo; Steigerwald, Michael L.; Roy, Xavier; Inorganic chemistry 54 (2015) 8348–8355; doi:10.1021/acs.inorgchem.5b01020

data_4346228
_publ_section_title
;
 Ligand Control of Manganese Telluride Molecular Cluster Core Nuclearity.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8348
_journal_page_last               8355
_journal_paper_doi               10.1021/acs.inorgchem.5b01020
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H132 Mn4 P4 Te4, C7 H8'
_chemical_formula_sum            'C79 H140 Mn4 P4 Te4'
_chemical_formula_weight         1943.94
_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
_atom_sites_solution_primary     direct
_audit_creation_date             2014-12-03
_audit_creation_method
;
Olex2 1.2
(compiled 2014.03.12 svn.r2899 for OlexSys, GUI svn.r4796)
;
_cell_angle_alpha                83.467(3)
_cell_angle_beta                 84.482(2)
_cell_angle_gamma                76.400(3)
_cell_formula_units_Z            2
_cell_length_a                   14.2055(4)
_cell_length_b                   15.2008(6)
_cell_length_c                   20.8007(6)
_cell_measurement_reflns_used    12192
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.3290
_cell_measurement_theta_min      4.1470
_cell_volume                     4326.1(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
  1 omega  -32.00   44.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -37.0000   30.0000 76

  2 omega  -23.00   52.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -57.0000  -30.0000 75

  3 omega   24.00  101.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   57.0000  -60.0000 77

  4 omega    3.00   73.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000  120.0000 70

  5 omega  -27.00    7.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -77.0000  150.0000 34

  6 omega   21.00   74.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000    0.0000 53

  7 omega    9.00  103.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316   77.0000 -180.0000 94

  8 omega    3.00   74.00   1.0000    6.5000
omega____ theta____ kappa____ phi______ frames
    -       35.5316  -99.0000 -120.0000 71

  9 omega   38.00   90.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  150.0000 52

 10 omega   52.00   82.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000  -90.0000 30

 11 omega   64.00  121.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000 -120.0000 57

 12 omega   72.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000 -180.0000 44

 13 omega   45.00   72.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 27

 14 omega   90.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -30.0000 26

 15 omega   45.00  117.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -61.0000  120.0000 72

 16 omega   75.00  176.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   15.0000 -150.0000 101

 17 omega   43.00   98.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 55

 18 omega   44.00   90.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 46

 19 omega  113.00  140.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 27

 20 omega   72.00  109.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000 -150.0000 37

 21 omega   91.00  176.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -90.0000 85

 22 omega  153.00  178.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 25

 23 omega   41.00   71.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -120.0000 30

 24 omega   40.00   83.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 43

 25 omega  113.00  174.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000  150.0000 61

 26 omega   80.00  113.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 33

 27 omega   38.00  116.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000   30.0000 78

 28 omega  100.00  138.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 38

 29 omega  151.00  176.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000    0.0000 25

 30 omega   43.00   69.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  120.0000 26

 31 omega  112.00  143.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 31

 32 omega   38.00   63.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 25

 33 omega   58.00   96.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  178.0000  150.0000 38

 34 omega   60.00  144.00   1.0000   26.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -15.0000 -150.0000 84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1006241000
_diffrn_orient_matrix_UB_12      -0.0197695000
_diffrn_orient_matrix_UB_13      0.0207177000
_diffrn_orient_matrix_UB_21      0.0331067000
_diffrn_orient_matrix_UB_22      -0.0932945000
_diffrn_orient_matrix_UB_23      -0.0273109000
_diffrn_orient_matrix_UB_31      0.0359540000
_diffrn_orient_matrix_UB_32      -0.0433031000
_diffrn_orient_matrix_UB_33      0.0664153000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36452
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.792
_diffrn_reflns_theta_min         4.167
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.047
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.463
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01) Numerical absorption correction based on gaussian integration over a multifaceted crystal model Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1964
_exptl_crystal_size_max          0.0589
_exptl_crystal_size_mid          0.0339
_exptl_crystal_size_min          0.019
_refine_diff_density_max         1.793
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     806
_refine_ls_number_reflns         16652
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0511P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12884
_reflns_number_total             16652
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Mn4Te4_PCy34.cif
_cod_data_source_block           Mn4Te4-PCy3-4
_cod_original_cell_volume        4326.1(2)
_cod_database_code               4346228
_chemical_oxdiff_formula         Mn4Te4P4C72h132
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H7(0.04) H8A(0.055) H8B(0.055) H9A(0.074) H9B(0.074) H10A(0.076)
 H10B(0.076) H11A(0.068) H11B(0.068) H12A(0.048) H12B(0.048) H13(0.038)
 H14A(0.059) H14B(0.059) H15A(0.07) H15B(0.07) H16A(0.055) H16B(0.055)
 H17A(0.054) H17B(0.054) H18A(0.047) H18B(0.047) H19(0.035) H20A(0.039)
 H20B(0.039) H21A(0.047) H21B(0.047) H22A(0.049) H22B(0.049) H23A(0.045)
 H23B(0.045) H24A(0.044) H24B(0.044) H27(0.035) H28A(0.047) H28B(0.047)
 H29A(0.056) H29B(0.056) H30A(0.052) H30B(0.052) H31A(0.047) H31B(0.047)
 H32A(0.039) H32B(0.039) H33(0.038) H34A(0.041) H34B(0.041) H35A(0.051)
 H35B(0.051) H36A(0.052) H36B(0.052) H37A(0.062) H37B(0.062) H38A(0.051)
 H38B(0.051) H39(0.034) H40A(0.037) H40B(0.037) H41A(0.046) H41B(0.046)
 H42A(0.048) H42B(0.048) H43A(0.046) H43B(0.046) H44A(0.04) H44B(0.04)
 H47(0.039) H48A(0.049) H48B(0.049) H49A(0.061) H49B(0.061) H50A(0.067)
 H50B(0.067) H51A(0.071) H51B(0.071) H52A(0.053) H52B(0.053) H53(0.033)
 H54A(0.043) H54B(0.043) H55A(0.054) H55B(0.054) H56A(0.056) H56B(0.056)
 H57A(0.048) H57B(0.048) H58A(0.033) H58B(0.033) H59(0.037) H60A(0.049)
 H60B(0.049) H61A(0.056) H61B(0.056) H62A(0.055) H62B(0.055) H63A(0.052)
 H63B(0.052) H64A(0.039) H64B(0.039) H67(0.041) H68A(0.051) H68B(0.051)
 H69A(0.068) H69B(0.068) H70A(0.077) H70B(0.077) H71A(0.088) H71B(0.088)
 H72A(0.069) H72B(0.069) H73(0.034) H74A(0.039) H74B(0.039) H75A(0.052)
 H75B(0.052) H76A(0.057) H76B(0.057) H77A(0.055) H77B(0.055) H78A(0.046)
 H78B(0.046) H79(0.034) H80A(0.038) H80B(0.038) H81A(0.041) H81B(0.041)
 H82A(0.045) H82B(0.045) H83A(0.046) H83B(0.046) H84A(0.04) H84B(0.04)
 H85A(0.148) H85B(0.148) H85C(0.148) H87(0.084) H88(0.093) H89(0.09) H90(0.088)
 H91(0.089)
 Fixed X: H7(0.8936) H8A(0.7584) H8B(0.8582) H9A(0.9431) H9B(0.8749)
 H10A(0.8606) H10B(0.7601) H11A(0.7864) H11B(0.8874) H12A(0.7057) H12B(0.7751)
 H13(0.6442) H14A(0.6685) H14B(0.6325) H15A(0.5009) H15B(0.5158) H16A(0.4507)
 H16B(0.3873) H17A(0.4766) H17B(0.4412) H18A(0.608) H18B(0.5944) H19(0.8311)
 H20A(0.9786) H20B(0.9821) H21A(1.0883) H21B(1.0042) H22A(1.0287) H22B(1.0104)
 H23A(0.8674) H23B(0.8676) H24A(0.8373) H24B(0.7569) H27(1.2183) H28A(1.2228)
 H28B(1.1278) H29A(1.1919) H29B(1.1945) H30A(1.3427) H30B(1.3588) H31A(1.4471)
 H31B(1.3552) H32A(1.3801) H32B(1.3807) H33(1.2287) H34A(1.3842) H34B(1.3535)
 H35A(1.4333) H35B(1.3629) H36A(1.3065) H36B(1.3141) H37A(1.1856) H37B(1.152)
 H38A(1.1006) H38B(1.1706) H39(1.3361) H40A(1.1807) H40B(1.2647) H41A(1.2968)
 H41B(1.3792) H42A(1.3355) H42B(1.2259) H43A(1.375) H43B(1.2911) H44A(1.1754)
 H44B(1.2551) H47(0.8942) H48A(0.8073) H48B(0.7167) H49A(0.8042) H49B(0.899)
 H50A(0.8339) H50B(0.7318) H51A(0.8977) H51B(0.8013) H52A(0.8139) H52B(0.7194)
 H53(0.6758) H54A(0.6067) H54B(0.6063) H55A(0.4886) H55B(0.4496) H56A(0.4913)
 H56B(0.4222) H57A(0.5559) H57B(0.5553) H58A(0.7136) H58B(0.6743) H59(0.8832)
 H60A(0.8756) H60B(0.8009) H61A(0.9256) H61B(0.9269) H62A(1.086) H62B(1.0585)
 H63A(1.1286) H63B(1.0573) H64A(1.0011) H64B(1.0031) H67(0.7714) H68A(0.7397)
 H68B(0.6641) H69A(0.7731) H69B(0.7567) H70A(0.9028) H70B(0.9219) H71A(1.0053)
 H71B(0.931) H72A(0.9133) H72B(0.8949) H73(0.6204) H74A(0.5506) H74B(0.6433)
 H75A(0.5134) H75B(0.5244) H76A(0.6078) H76B(0.68) H77A(0.7473) H77B(0.6544)
 H78A(0.7765) H78B(0.7874) H79(0.5798) H80A(0.5598) H80B(0.5131) H81A(0.4161)
 H81B(0.3989) H82A(0.4956) H82B(0.4192) H83A(0.5775) H83B(0.5331) H84A(0.6724)
 H84B(0.6929) H85A(0.7636) H85B(0.7343) H85C(0.717) H87(0.6515) H88(0.4975)
 H89(0.3683) H90(0.3949) H91(0.5489)
 Fixed Y: H7(0.4159) H8A(0.5579) H8B(0.5694) H9A(0.4588) H9B(0.5364)
 H10A(0.392) H10B(0.4473) H11A(0.3027) H11B(0.3096) H12A(0.409) H12B(0.3296)
 H13(0.5455) H14A(0.6673) H14B(0.6232) H15A(0.7313) H15B(0.6843) H16A(0.608)
 H16B(0.6395) H17A(0.5222) H17B(0.4816) H18A(0.416) H18B(0.4671) H19(0.6188)
 H20A(0.5177) H20B(0.4732) H21A(0.5716) H21B(0.6527) H22A(0.6643) H22B(0.5665)
 H23A(0.7175) H23B(0.6759) H24A(0.5424) H24B(0.6245) H27(0.2717) H28A(0.2398)
 H28B(0.2832) H29A(0.408) H29B(0.3987) H30A(0.4231) H30B(0.3304) H31A(0.3054)
 H31B(0.3495) H32A(0.1919) H32B(0.182) H33(0.0808) H34A(0.0337) H34B(-0.0446)
 H35A(-0.1068) H35B(-0.0353) H36A(-0.176) H36B(-0.1732) H37A(-0.0462) H37B(-
 0.1251) H38A(0.0138) H38B(-0.0581) H39(0.0643) H40A(0.1577) H40B(0.2011)
 H41A(0.1484) H41B(0.0978) H42A(-0.0094) H42B(0.0242) H43A(-0.066) H43B(-
 0.1085) H44A(-0.0025) H44B(-0.0559) H47(0.4172) H48A(0.4723) H48B(0.5146)
 H49A(0.6275) H49B(0.5649) H50A(0.6689) H50B(0.6456) H51A(0.5324) H51B(0.576)
 H52A(0.4193) H52B(0.4792) H53(0.3164) H54A(0.4373) H54B(0.3714) H55A(0.3787)
 H55B(0.4108) H56A(0.2601) H56B(0.2647) H57A(0.2096) H57B(0.1403) H58A(0.1656)
 H58B(0.1963) H59(0.1685) H60A(0.2784) H60B(0.2179) H61A(0.0855) H61B(0.1393)
 H62A(0.0888) H62B(0.1949) H63A(0.1628) H63B(0.1004) H64A(0.2929) H64B(0.2398)
 H67(-0.0267) H68A(-0.1719) H68B(-0.1194) H69A(-0.1698) H69B(-0.2548) H70A(-
 0.2684) H70B(-0.2681) H71A(-0.1697) H71B(-0.1152) H72A(-0.0332) H72B(-0.1185)
 H73(-0.0589) H74A(0.0869) H74B(0.0872) H75A(-0.0281) H75B(0.0526) H76A(-
 0.0881) H76B(-0.0249) H77A(-0.1697) H77B(-0.1676) H78A(-0.1361) H78B(-0.0552)
 H79(0.15) H80A(0.0192) H80B(0.026) H81A(0.1691) H81B(0.1011) H82A(0.1561)
 H82B(0.2397) H83A(0.2676) H83B(0.2767) H84A(0.1236) H84B(0.1925) H85A(0.3285)
 H85B(0.4258) H85C(0.4123) H87(0.2332) H88(0.2104) H89(0.3342) H90(0.4809)
 H91(0.5034)
 Fixed Z: H7(0.4315) H8A(0.4875) H8B(0.4519) H9A(0.5276) H9B(0.5651)
 H10A(0.6159) H10B(0.5922) H11A(0.5636) H11B(0.5284) H12A(0.4852) H12B(0.45)
 H13(0.3043) H14A(0.3548) H14B(0.4218) H15A(0.3793) H15B(0.3144) H16A(0.4367)
 H16B(0.377) H17A(0.3218) H17B(0.3901) H18A(0.3659) H18B(0.4288) H19(0.3429)
 H20A(0.3649) H20B(0.3) H21A(0.2862) H21B(0.3071) H22A(0.193) H22B(0.1918)
 H23A(0.2337) H23B(0.168) H24A(0.2231) H24B(0.2465) H27(0.2146) H28A(0.3502)
 H28B(0.3145) H29A(0.2713) H29B(0.347) H30A(0.2961) H30B(0.3397) H31A(0.2419)
 H31B(0.2034) H32A(0.2066) H32B(0.2825) H33(0.3541) H34A(0.3063) H34B(0.2763)
 H35A(0.3694) H35B(0.4109) H36A(0.356) H36B(0.4305) H37A(0.4324) H37B(0.4051)
 H38A(0.3396) H38B(0.2981) H39(0.1811) H40A(0.1045) H40B(0.1204) H41A(0.0157)
 H41B(0.0608) H42A(0.0061) H42B(0.0298) H43A(0.1121) H43B(0.0948) H44A(0.1533)
 H44B(0.1997) H47(0.0053) H48A(0.1007) H48B(0.0604) H49A(0.0658) H49B(0.0364)
 H50A(-0.0459) H50B(-0.0303) H51A(-0.0872) H51B(-0.1208) H52A(-0.0884) H52B(-
 0.0562) H53(-0.027) H54A(0.0342) H54B(0.098) H55A(-0.0062) H55B(0.0625)
 H56A(0.1101) H56B(0.0546) H57A(-0.0165) H57B(0.0455) H58A(0.0197) H58B(0.0887)
 H59(0.0151) H60A(-0.1034) H60B(-0.0796) H61A(-0.0806) H61B(-0.1495) H62A(-
 0.1131) H62B(-0.1279) H63A(-0.0299) H63B(-0.0029) H64A(-0.0277) H64B(0.0417)
 H67(0.4374) H68A(0.3752) H68B(0.4258) H69A(0.5079) H69B(0.4781) H70A(0.4164)
 H70B(0.4895) H71A(0.4222) H71B(0.4725) H72A(0.3683) H72B(0.3396) H73(0.3037)
 H74A(0.2566) H74B(0.2092) H75A(0.2045) H75B(0.1522) H76A(0.1152) H76B(0.1186)
 H77A(0.1661) H77B(0.2137) H78A(0.2695) H78B(0.2174) H79(0.3443) H80A(0.448)
 H80B(0.3816) H81A(0.3995) H81B(0.4597) H82A(0.5202) H82B(0.491) H83A(0.4791)
 H83B(0.4118) H84A(0.4608) H84B(0.4018) H85A(-0.2151) H85B(-0.1909) H85C(-
 0.262) H87(-0.1917) H88(-0.1595) H89(-0.1433) H90(-0.1593) H91(-0.1914)
;
_shelx_res_checksum              84772
_shelx_hkl_checksum              62020
_shelx_shelxl_version_number     2014/7
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_computing_structure_solution_long 'ShelXS (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'