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_4346233
_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         '(C44 H80 Mn4 N8 Te4), (C7 H8)'
_chemical_formula_sum            'C51 H88 Mn4 N8 Te4'
_chemical_formula_weight         1543.45
_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             2015-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                93.2204(11)
_cell_angle_beta                 103.8643(12)
_cell_angle_gamma                97.4031(11)
_cell_formula_units_Z            4
_cell_length_a                   13.84818(18)
_cell_length_b                   19.8259(3)
_cell_length_c                   24.1907(4)
_cell_measurement_reflns_used    70662
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.1940
_cell_measurement_theta_min      3.5470
_cell_volume                     6368.18(17)
_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
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_details
;
  1 omega  -31.00   53.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148   57.0000  -30.0000 84

  2 omega   -9.00   85.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492   77.0000    0.0000 94

  3 omega   35.00   90.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  178.0000 -120.0000 55

  4 omega    1.00   85.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492   57.0000 -150.0000 84

  5 omega  -52.00   37.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -37.0000  -30.0000 89

  6 omega    1.00   85.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492   57.0000  120.0000 84

  7 omega  -12.00   89.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492   19.0000   30.0000 101

  8 omega    1.00   85.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492   57.0000  -90.0000 84

  9 omega  -57.00   -8.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148  106.0000   41.0000 49

 10 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000 -150.0000 76

 11 omega   35.00   90.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  178.0000  150.0000 55

 12 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000  -30.0000 76

 13 omega   35.00   90.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  178.0000    0.0000 55

 14 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000   90.0000 76

 15 omega   34.00   90.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492 -178.0000  -30.0000 56

 16 omega  -34.00   55.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.6148   37.0000   60.0000 89

 17 omega  -14.00   60.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492 -106.0000  -57.0000 74

 18 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000  150.0000 76

 19 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000    0.0000 76

 20 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000 -120.0000 76

 21 omega  -20.00   56.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -99.0000   30.0000 76

 22 omega  -50.00   44.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492  -77.0000 -120.0000 94

 23 omega   -9.00   85.00   1.0000   14.0000
omega____ theta____ kappa____ phi______ frames
    -       17.3492   77.0000  150.0000 94
;
_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      0.0018966000
_diffrn_orient_matrix_UB_12      0.0005962000
_diffrn_orient_matrix_UB_13      -0.0290132000
_diffrn_orient_matrix_UB_21      0.0129291000
_diffrn_orient_matrix_UB_22      0.0360463000
_diffrn_orient_matrix_UB_23      0.0040094000
_diffrn_orient_matrix_UB_31      0.0517091000
_diffrn_orient_matrix_UB_32      -0.0035491000
_diffrn_orient_matrix_UB_33      0.0078604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            252569
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.708
_diffrn_reflns_theta_min         3.316
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.608
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.1954
_exptl_crystal_size_mid          0.1262
_exptl_crystal_size_min          0.0935
_refine_diff_density_max         2.307
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2256
_refine_ls_number_reflns         33207
_refine_ls_number_restraints     8971
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+22.8084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0977
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26451
_reflns_number_total             33207
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            Mn4Te4_iPr2NHC4.cif
_cod_data_source_block           Mn4Te4-iPr2NHC-4
_cod_original_cell_volume        6368.18(15)
_cod_database_code               4346233
_chemical_oxdiff_formula         'C88 H141 Mn8 N16 Te8 '
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8_1$1-C9_17
 -3.6 with sigma of 0.02
 C8_6-C13_17
 -3.6 with sigma of 0.02
 H1B_212-C3_212
 2.59 with sigma of 0.02
 Mn5_101-C1_3 \\sim Mn6_101-C1_2 \\sim Mn6_101-C1_22 \\sim Mn7_101-C1_1 \\sim
Mn7_101-C1_11 ~
 Mn8_101-C1_4 \\sim Mn8_101-C1_14 \\sim Mn5_111-C1_5 \\sim Mn5_112-C1_5 \\sim
Mn6_111-C1_6 ~
 Mn6_112-C1_16 \\sim Mn7_111-C1_7 \\sim Mn7_112-C1_17 \\sim Mn7_112-C1_27 \\sim
Mn8_111-C1_8 ~
 Mn8_112-C1_18
 with sigma of 0.02
3. Restrained planarity
 C1_1, N2_1, C3_1, C4_1, N5_1, C6_1, C9_1, C10_1, C11_1
 C1_11, N2_11, C3_11, C4_11, N5_11, C6_11, C9_11, C10_11, C11_11
 C1_2, N2_2, C3_2, C4_2, N5_2, C6_2, C9_2, C10_2, C11_2
 C1_22, N2_22, C3_22, C4_22, N5_22, C6_22, C9_22, C10_22, C11_22
 C1_3, N2_3, C3_3, C4_3, N5_3, C6_3, C9_3, C10_3, C11_3
 C1_4, N2_4, C3_4, C4_4, N5_4, C6_4, C9_4, C10_4, C11_4
 C1_14, N2_14, C3_14, C4_14, N5_14, C6_14, C9_14, C10_14, C11_14
 C1_5, N2_5, C3_5, C4_5, N5_5, C6_5, C9_5, C10_5, C11_5
 C1_6, N2_6, C3_6, C4_6, N5_6, C6_6, C9_6, C10_6, C11_6
 C1_16, N2_16, C3_16, C4_16, N5_16, C6_16, C9_16, C10_16, C11_16
 C1_7, N2_7, C3_7, C4_7, N5_7, C6_7, C9_7, C10_7, C11_7
 C1_17, N2_17, C3_17, C4_17, N5_17, C6_17, C9_17, C10_17, C11_17
 C1_27, N2_27, C3_27, C4_27, N5_27, C6_27, C9_27, C10_27, C11_27
 C1_8, N2_8, C3_8, C4_8, N5_8, C6_8, C9_8, C10_8, C11_8
 C1_18, N2_18, C3_18, C4_18, N5_18, C6_18, C9_18, C10_18, C11_18
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.02 and sigma
for terminal atoms of 0.04
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{C1_11, N2_11, C3_11, C4_11, N5_11, C6_11, C7_11, C8_11, C9_11, C10_11, C11_11,
C12_11, C13_11}
{C1_2, N2_2, C3_2, C4_2, N5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2,
C13_2}
{C1_22, N2_22, C3_22, C4_22, N5_22, C6_22, C7_22, C8_22, C9_22, C10_22, C11_22,
C12_22, C13_22}
{C1_3, N2_3, C3_3, C4_3, N5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3,
C13_3}
{C1_4, N2_4, C3_4, C4_4, N5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4,
C13_4}
{C1_14, N2_14, C3_14, C4_14, N5_14, C6_14, C7_14, C8_14, C9_14, C10_14, C11_14,
C12_14, C13_14}
{C1_5, N2_5, C3_5, C4_5, N5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5,
C13_5}
{C1_6, N2_6, C3_6, C4_6, N5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6,
C13_6}
{C1_16, N2_16, C3_16, C4_16, N5_16, C6_16, C7_16, C8_16, C9_16, C10_16, C11_16,
C12_16, C13_16}
{C1_7, N2_7, C3_7, C4_7, N5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7,
C13_7}
{C1_17, N2_17, C3_17, C4_17, N5_17, C6_17, C7_17, C8_17, C9_17, C10_17, C11_17,
C12_17, C13_17}
{C1_27, N2_27, C3_27, C4_27, N5_27, C6_27, C7_27, C8_27, C9_27, C10_27, C11_27,
C12_27, C13_27}
{C1_8, N2_8, C3_8, C4_8, N5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8,
C13_8}
{C1_18, N2_18, C3_18, C4_18, N5_18, C6_18, C7_18, C8_18, C9_18, C10_18, C11_18,
C12_18, C13_18}
as
{C1_1, N2_1, C3_1, C4_1, N5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1,
C13_1} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 1*[Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+
 Sof(C5)+Sof(H5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7)]+1*[Sof(C1)+Sof(H1A)+Sof(H1B)+
 Sof(H1C)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)+Sof(C6)+
 Sof(H6)+Sof(C7)+Sof(H7)]+1*[Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+Sof(C2)+Sof(C3)+
 Sof(H3)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7)+
 Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(H1C)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+
 Sof(C5)+Sof(H5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7)+Sof(C1)+Sof(H1A)+Sof(H1B)+
 Sof(H1C)+Sof(C2)+Sof(C3)+Sof(H3)+Sof(C4)+Sof(H4)+Sof(C5)+Sof(H5)+Sof(C6)+
 Sof(H6)+Sof(C7)+Sof(H7)+Sof(Q1)+Sof(Q2)+Sof(Q3)+Sof(Q4)+Sof(Q5)+Sof(Q6)+
 Sof(Q7)+Sof(Q8)+Sof(Q9)+Sof(Q10)+Sof(Q11)+Sof(Q12)+Sof(Q13)+Sof(Q14)+Sof(Q15)+
 Sof(Q16)+Sof(Q17)+Sof(Q18)+Sof(Q19)+Sof(Q20)+Sof(Q21)+Sof(Q22)+Sof(Q23)+
 Sof(Q24)+Sof(Q25)+Sof(Q26)+Sof(Q27)+Sof(Q28)+Sof(Q29)+Sof(Q30)+Sof(Q31)+
 Sof(Q32)+Sof(Q33)+Sof(Q34)+Sof(Q35)+Sof(Q36)+Sof(Q37)+Sof(Q38)+Sof(Q39)+
 Sof(Q40)]=1 with esd of 0.001
 1*[Sof(Te1)+Sof(Te2)+Sof(Te3)+Sof(Te4)+Sof(Mn5)+Sof(Mn6)+Sof(Mn7)+Sof(Mn8)+
 Sof(Te1)+Sof(Te2)+Sof(Te3)+Sof(Te4)+Sof(Mn5)+Sof(Mn6)+Sof(Mn7)+Sof(Mn8)+
 Sof(C1)+Sof(N2)+Sof(C3)+Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+
 Sof(H7B)+Sof(H7C)+Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+
 Sof(H9C)+Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+
 Sof(H12A)+Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C1)+
 Sof(N2)+Sof(C3)+Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+
 Sof(H7C)+Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+
 Sof(C10)+Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+
 Sof(H12B)+Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C1)+Sof(N2)+
 Sof(C3)+Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+
 Sof(C8)+Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)]+1*[Sof(C1)+Sof(N2)+Sof(C3)+
 Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C1)+Sof(N2)+Sof(C3)+
 Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C1)+Sof(N2)+Sof(C3)+
 Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C1)+Sof(N2)+Sof(C3)+
 Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)+Sof(C1)+Sof(N2)+Sof(C3)+
 Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)]+1*[Sof(C1)+Sof(N2)+Sof(C3)+
 Sof(C4)+Sof(N5)+Sof(C6)+Sof(H6)+Sof(C7)+Sof(H7A)+Sof(H7B)+Sof(H7C)+Sof(C8)+
 Sof(H8A)+Sof(H8B)+Sof(H8C)+Sof(C9)+Sof(H9A)+Sof(H9B)+Sof(H9C)+Sof(C10)+
 Sof(H10A)+Sof(H10B)+Sof(H10C)+Sof(C11)+Sof(H11)+Sof(C12)+Sof(H12A)+Sof(H12B)+
 Sof(H12C)+Sof(C13)+Sof(H13A)+Sof(H13B)+Sof(H13C)]=1 with esd of 0.001
 Sof(Te1)=Sof(Te2)=Sof(Te3)=Sof(Te4)=Sof(Mn5)=Sof(Mn6)=Sof(Mn7)=Sof(Mn8)=
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(1)
 Sof(Te1)=Sof(Te2)=Sof(Te3)=Sof(Te4)=Sof(Mn5)=Sof(Mn6)=Sof(Mn7)=Sof(Mn8)=
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C1)=
 Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(2)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(3)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(3)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C1)=
 Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=1-FVAR(4)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C1)=
 Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=
 Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C1)=Sof(N2)=
 Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(4)
 Sof(C1)=Sof(N2)=Sof(C3)=Sof(C4)=Sof(N5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7A)=
 Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(H9C)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=Sof(H11)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(5)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(6)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(7)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=1-FVAR(8)
 Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=
 Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=Sof(C2)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C6)=
 Sof(H6)=Sof(C7)=Sof(H7)=Sof(Q1)=Sof(Q2)=Sof(Q3)=Sof(Q4)=Sof(Q5)=Sof(Q6)=
 Sof(Q7)=Sof(Q8)=Sof(Q9)=Sof(Q10)=Sof(Q11)=Sof(Q12)=Sof(Q13)=Sof(Q14)=Sof(Q15)=
 Sof(Q16)=Sof(Q17)=Sof(Q18)=Sof(Q19)=Sof(Q20)=Sof(Q21)=Sof(Q22)=Sof(Q23)=
 Sof(Q24)=Sof(Q25)=Sof(Q26)=Sof(Q27)=Sof(Q28)=Sof(Q29)=Sof(Q30)=Sof(Q31)=
 Sof(Q32)=Sof(Q33)=Sof(Q34)=Sof(Q35)=Sof(Q36)=Sof(Q37)=Sof(Q38)=Sof(Q39)=
 Sof(Q40)=FVAR(8)
8.a Free rotating group:
 C1(C2,C3,C4,C5,C6,C7), C1(C2,C3,C4,C5,C6,C7), C1(C2,C3,C4,C5,C6,C7), C1(C2,C3,
 C4,C5,C6,C7), C1(C2,C3,C4,C5,C6,C7)
8.b Ternary CH refined with riding coordinates:
 C6(H6), C11(H11), C6(H6), C11(H11), C6(H6), C11(H11), C6(H6), C11(H11),
 C6(H6), C11(H11), C6(H6), C11(H11), C6(H6), C11(H11), C6(H6), C11(H11), C6(H6),
  C11(H11), C6(H6), C11(H11), C6(H6), C11(H11), C6(H6), C11(H11), C6(H6),
 C11(H11), C6(H6), C11(H11), C6(H6), C11(H11)
8.c Me refined with riding coordinates:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
8.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3(H3), C4(H4), C5(H5), C6(H6),
 C7(H7), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3(H3), C4(H4), C5(H5), C6(H6),
  C7(H7), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
8.e Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C),
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C), C1(H1A,
 H1B,H1C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
;
_shelx_res_checksum              6585
_shelx_hkl_checksum              92999
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'