Cyclometalated titanium and zirconium complexes stabilised by a new silylmethylene-linked tetradentate triamidophosphine.
Sietzen, M.; Federmann, P.; Sonnenschein, C.; Wadepohl, H.; Ballmann, J.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3013–3023; doi:10.1039/c5dt04561d

data_7037959
_publ_section_title
;
 Cyclometalated titanium and zirconium complexes stabilised by a new
 silylmethylene-linked tetradentate triamidophosphine.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3013
_journal_page_last               3023
_journal_paper_doi               10.1039/c5dt04561d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C27 H39 Cl N3 P Si3 Zr'
_chemical_formula_sum            'C27 H39 Cl N3 P Si3 Zr'
_chemical_formula_weight         647.52
_chemical_properties_physical    'air-sensitive, moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_block_code                ba_jb3
_audit_creation_date
;
'Mon Sep 07 18:45:19 2015'
;
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-12-14 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.8664(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.92072(7)
_cell_length_b                   17.53308(17)
_cell_length_c                   21.06985(16)
_cell_measurement_reflns_used    27497
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      72.0060
_cell_measurement_theta_min      4.2740
_cell_volume                     3225.06(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material
'encif (Wadepohl, 2009-14); encifer 1.5 (CCDC, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007-2009)'
_diffrn_ambient_environment      'perfluoro polyether oil / N~2~'
_diffrn_ambient_temperature      110(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9621
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
  1 omega  -65.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000  -60.0000 86

  2 omega  -22.00   35.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       10.0000   80.0000  108.0000 57

  3 omega  -46.00    3.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -26.0000  -76.0000 -115.0000 49

  4 omega   10.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       42.0000   80.0000   77.0000 33

  5 omega  -78.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000   90.0000 66

  6 omega  -26.00   30.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   38.0000  -90.0000 56

  7 omega  -95.00  -12.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000  -77.0000 -150.0000 83

  8 omega  -63.00   26.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -42.5000   57.0000   30.0000 89

  9 omega   14.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000   -1.0000 25

 10 omega   14.00   39.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   80.0000  -51.0000 25

 11 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -87.0000 25

 12 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000   94.0000 25

 13 omega   18.00   43.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -138.0000 25

 14 omega   19.00   44.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   78.0000  172.0000 25

 15 omega   24.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   32.0000 28

 16 omega   60.00  116.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  137.0000 56

 17 omega   26.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  137.0000 29

 18 omega   23.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -172.0000 25

 19 omega   81.00  118.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   32.0000 37

 20 omega  -13.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296  -80.0000   99.0000 93

 21 omega   28.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   -0.0000 36

 22 omega   98.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -35.0000 25

 23 omega   29.00   55.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -35.0000 26

 24 omega   67.00  126.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   -0.0000 59

 25 omega   29.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   99.0000 99

 26 omega   29.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000 -155.0000 94

 27 omega   28.00  123.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000 -118.0000 95

 28 omega   29.00  125.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -59.0000 96

 29 omega  103.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   50.0000 25

 30 omega   30.00   74.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   50.0000 44

 31 omega    7.00   80.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       74.0000  -80.0000   30.0000 73

 32 omega    7.00   81.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  161.0000 74

 33 omega   12.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000  -81.0000 85

 34 omega   53.00  106.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  141.0000 53

 35 omega  149.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -30.0000 29

 36 omega   40.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  -12.0000 71

 37 omega   75.00  142.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  -99.0000 67

 38 omega   85.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  150.0000 25

 39 omega   88.00  114.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -60.0000 26

 40 omega   43.00   70.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000  -99.0000 27

 41 omega  116.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   90.0000 60

 42 omega   81.00  110.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   90.0000 29

 43 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000   30.0000 26

 44 omega   81.00  176.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -180.0000 95

 45 omega   88.00  160.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000  -30.0000 72

 46 omega  111.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -90.0000 67

 47 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -90.0000 26

 48 omega   88.00  118.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   64.0000 -120.0000 30

 49 omega  136.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 41

 50 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   30.0000 26

 51 omega  143.00  173.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -60.0000 30

 52 omega   81.00  139.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -60.0000 58

 53 omega  125.00  165.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  120.0000 40

 54 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  120.0000 26

 55 omega  117.00  168.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -150.0000 51

 56 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -150.0000 26

 57 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000 -120.0000 26

 58 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  -30.0000 26

 59 omega   96.00  156.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   50.0000  150.0000 60

 60 omega   85.00  111.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000 -150.0000 26

 61 omega   82.00  168.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000   60.0000 86

 62 omega   85.00  154.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000   60.0000 69

 63 omega   92.00  119.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   50.0000  -60.0000 27

 64 omega   90.00  115.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   50.0000   30.0000 25

 65 omega  111.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000    0.0000 67

 66 omega   81.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000    0.0000 26

 67 omega   91.00  138.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   50.0000 -180.0000 47

 68 omega   85.00  112.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  -60.0000 27

 69 omega   91.00  116.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   50.0000 -120.0000 25

 70 omega   85.00  118.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000 -180.0000 33

 71 omega  138.00  165.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  150.0000 27

 72 omega   68.00  141.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000 -174.0000 73

 73 omega   85.00  133.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000   90.0000 48

 74 omega   85.00  118.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   38.0000  120.0000 33

 75 omega   81.00  108.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000  150.0000 27

 76 omega   81.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592   77.0000 -120.0000 97

 77 omega   48.00  107.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      110.8592  -80.0000   65.0000 59

 78 omega  -69.00   21.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 90

 79 omega  -26.00   72.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   38.0000    0.0000 98

 80 omega   18.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  152.0000 28

 81 omega   18.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000 -138.0000 28

 82 omega   18.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   80.0000  -38.0000 28

 83 omega   19.00   47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   79.0000  -87.0000 28

 84 omega   24.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   77.0000   96.0000 100

 85 omega   25.00   64.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000  137.0000 39

 86 omega   25.00  124.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   76.0000 -148.0000 99

 87 omega   23.00   49.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   78.0000 -172.0000 26

 88 omega   11.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296   19.0000  -30.0000 117

 89 omega   30.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       55.4296   38.0000 -150.0000 98

 90 omega   29.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   76.0000  -59.0000 99

 91 omega   29.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   75.0000   50.0000 99

 92 omega   28.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       58.0000   77.0000   -0.0000 100

 93 omega   -5.00   98.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -80.0000 -135.0000 103

 94 omega   -5.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0000  -79.0000 -107.0000 102

 95 omega    7.00  109.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -79.0000  -22.0000 102

 96 omega    7.00  110.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       78.0000  -80.0000  161.0000 103

 97 omega   11.00  113.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       82.0000  -79.0000   75.0000 102

;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'polyimid foil'
_diffrn_orient_matrix_UB_11      -0.1714626000
_diffrn_orient_matrix_UB_12      -0.0195914000
_diffrn_orient_matrix_UB_13      -0.0092079000
_diffrn_orient_matrix_UB_21      -0.0259396000
_diffrn_orient_matrix_UB_22      0.0274794000
_diffrn_orient_matrix_UB_23      -0.0708548000
_diffrn_orient_matrix_UB_31      0.0326425000
_diffrn_orient_matrix_UB_32      -0.0811385000
_diffrn_orient_matrix_UB_33      -0.0217944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73372
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.200
_diffrn_reflns_theta_min         4.288
_diffrn_source                   'microfocus X-Ray tube'
_diffrn_source_type              'Agilent SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.247
_exptl_absorpt_correction_T_max  0.758
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35h (release 09-02-2015 CrysAlis171 .NET)
(compiled Feb  9 2015,16:26:32)
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_colour            colourless
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.071
_refine_diff_density_max         2.481
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     331
_refine_ls_number_reflns         6318
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0489
_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^)+(0.0387P)^2^+10.4382P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1141
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5848
_reflns_number_total             6318
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt04561d2.cif
_cod_data_source_block           ba_jb3
_cod_depositor_comments
'Adding full bibliography for 7037956--7037963.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7037959
_audit_block_refno               1536
_audit_block_usercomment         'jb053_Zr, irregular, colourless'
_chemical_oxdiff_formula         'C27 H39 Cl1 N3 P1 Si3 Zr1'
_chemical_oxdiff_usercomment     'jb053_Zr, irregular, colourless'
_shelx_estimated_absorpt_t_max   0.622
_shelx_estimated_absorpt_t_min   0.622
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_shelxl_version_number           2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C15(H15), C16(H16), C17(H17),
 C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
2.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C)
;
_shelx_res_checksum              13264
_olex2_submission_special_instructions 'No special instructions were received'
_cell_oxdiff_length_a            8.92031(15)
_cell_oxdiff_length_b            17.5309(3)
_cell_oxdiff_length_c            21.0717(3)
_cell_oxdiff_angle_alpha         90.0170(13)
_cell_oxdiff_angle_beta          101.8433(13)
_cell_oxdiff_angle_gamma         89.9886(14)
_cell_oxdiff_volume              3225.06(9)
_cell_oxdiff_measurement_reflns_used 27497