Formation of a hydride containing amido-zincate using pinacolborane
Uzelac, Marina; Yuan, Kang; Nichol, Gary Stephen; Ingleson, Michael James; Dalton Transactions  (2021) –; doi:10.1039/D1DT02580E

data_7708338
_publ_section_title
;
 Formation of a hydride containing amido-zincate using pinacolborane
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02580E
_journal_year                    2021
_chemical_formula_moiety
'0.95(C48 H39 N9 Zn3), 2(C3 D3), C5.395 H1.946 D3 N0.449 Zn0.15'
_chemical_formula_sum            'C57 H39 D9 N9 Zn3'
_chemical_formula_weight         1064.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-28
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7441(4)
_cell_length_b                   14.2785(2)
_cell_length_c                   17.5264(3)
_cell_measurement_reflns_used    27648
_cell_measurement_temperature    120.00(13)
_cell_measurement_theta_max      28.9520
_cell_measurement_theta_min      3.6820
_cell_volume                     4982.13(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(13)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -79.00 -12.00   1.00   15.00    --  -15.66 142.00 -52.00   67
  2  \w    -71.00  -3.00   1.00   15.00    --  -15.66 128.00 137.00   68
  3  \w      3.00  73.00   1.00   15.00    --   17.38-128.00  62.00   70
  4  \w     12.00  80.00   1.00   15.00    --   17.38-142.00-108.00   68
  5  \w    -87.00  14.00   1.00   15.00    --  -15.66 -19.00  90.00  101
  6  \w    -45.00  56.00   1.00   15.00    --  -15.66  19.00 -90.00  101
  7  \w    -83.00   1.00   1.00   15.00    --  -15.66 -57.00 120.00   84
  8  \w    -45.00  56.00   1.00   15.00    --  -15.66  19.00 -60.00  101
  9  \w    -85.00  -7.00   1.00   15.00    --  -15.66 -37.00 -60.00   78
 10  \w    -39.00  11.00   1.00   15.00    --  -15.66 -77.00 -90.00   50
 11  \w     39.00  89.00   1.00   15.00    --   17.38 178.00 -30.00   50
 12  \w     -9.00  37.00   1.00   15.00    --   17.38  77.00  90.00   46
 13  \w      1.00  85.00   1.00   15.00    --   17.38  57.00  60.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0060165000
_diffrn_orient_matrix_UB_12      -0.0475125000
_diffrn_orient_matrix_UB_13      -0.0076391000
_diffrn_orient_matrix_UB_21      -0.0350750000
_diffrn_orient_matrix_UB_22      -0.0075360000
_diffrn_orient_matrix_UB_23      -0.0153199000
_diffrn_orient_matrix_UB_31      0.0018017000
_diffrn_orient_matrix_UB_32      0.0124177000
_diffrn_orient_matrix_UB_33      -0.0385241000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            107408
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.429
_diffrn_reflns_theta_min         3.334
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97831
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_description       plate
_exptl_crystal_F_000             2172
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.162
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         12534
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0304P)^2^+5.6599P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9939
_reflns_number_total             12534
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt02580e2.cif
_cod_data_source_block           mu494_reprocess
_cod_database_code               7708338
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn3 N9 C54 D6 H39'
_chemical_oxdiff_usercomment     '@120 K'
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Zn3-N7 \\sim Zn3A-N7A
 with sigma of 0.02
 Zn3-N6 \\sim Zn3A-N6A
 with sigma of 0.02
 Zn3-N5 \\sim Zn3A-N5A
 with sigma of 0.02
 Zn3-C33 \\sim Zn3A-C33A
 with sigma of 0.02
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 N2-N3 \\sim N2A-N3A
 with sigma of 0.04
 Zn1-N1 \\sim Zn1A-N1A
 with sigma of 0.02
 Zn1-N8 \\sim Zn1A-N8A
 with sigma of 0.02
 Zn1-N9 \\sim Zn1A-N9A
 with sigma of 0.02
 Zn1-C1 \\sim Zn1A-C1A
 with sigma of 0.02
 Zn2-N4 \\sim Zn2A-N4A
 with sigma of 0.02
 Zn2-N2 \\sim Zn2A-N2A
 with sigma of 0.02
 Zn2-N3 \\sim Zn2A-N3A
 with sigma of 0.02
 Zn2-C17 \\sim Zn2A-C17A
 with sigma of 0.02
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 N1-C12 \\sim N1A-C12A
 with sigma of 0.02
 C43-C41 \\sim C43A-C41A
 with sigma of 0.04
 N1-C7 \\sim N1A-C7A
 with sigma of 0.02
 N4-N5 \\sim N4A-N5A
 with sigma of 0.04
 N7-C44 \\sim N7A-C44A
 with sigma of 0.02
 N7-C39 \\sim N7A-C39A
 with sigma of 0.02
 N8-C40 \\sim N8A-C40A
 with sigma of 0.04
 N3-C17 \\sim N3A-C17A
 with sigma of 0.04
 N6-N5 \\sim N6A-N5A
 with sigma of 0.04
 N9-C1 \\sim N9A-C1A
 with sigma of 0.04
 N4-C23 \\sim N4A-C23A
 with sigma of 0.02
 N5-C33 \\sim N5A-C33A
 with sigma of 0.04
 N4-C28 \\sim N4A-C28A
 with sigma of 0.02
 C12-C7 \\sim C12A-C7A
 with sigma of 0.04
 C23-C27 \\sim C23A-C27A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C17-C19 \\sim C17A-C19A
 with sigma of 0.04
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.02
 C39-C41 \\sim C39A-C41A
 with sigma of 0.04
 N8-C39 \\sim N8A-C39A
 with sigma of 0.02
 N8-C43 \\sim N8A-C43A
 with sigma of 0.02
 N3-C12 \\sim N3A-C12A
 with sigma of 0.02
 N3-C16 \\sim N3A-C16A
 with sigma of 0.02
 N6-C32 \\sim N6A-C32A
 with sigma of 0.02
 N6-C28 \\sim N6A-C28A
 with sigma of 0.02
 N9-C44 \\sim N9A-C44A
 with sigma of 0.02
 N9-C48 \\sim N9A-C48A
 with sigma of 0.02
 N4-N3 \\sim N4A-N3A
 with sigma of 0.04
 N4-C29 \\sim N4A-C29A
 with sigma of 0.04
 N5-C23 \\sim N5A-C23A
 with sigma of 0.02
 N5-C27 \\sim N5A-C27A
 with sigma of 0.02
 N2-C10 \\sim N2A-C10A
 with sigma of 0.04
 N8-N9 \\sim N8A-N9A
 with sigma of 0.04
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C23-C24 \\sim C23A-C24A
 with sigma of 0.02
 N3-C13 \\sim N3A-C13A
 with sigma of 0.04
 N6-C31 \\sim N6A-C31A
 with sigma of 0.04
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 N9-C47 \\sim N9A-C47A
 with sigma of 0.04
 N5-C26 \\sim N5A-C26A
 with sigma of 0.04
 C32-C31 \\sim C32A-C31A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C12-C16 \\sim C12A-C16A
 with sigma of 0.04
 C17-C18 \\sim C17A-C18A
 with sigma of 0.02
 C17-C22 \\sim C17A-C22A
 with sigma of 0.02
 C32-C28 \\sim C32A-C28A
 with sigma of 0.04
 C7-C11 \\sim C7A-C11A
 with sigma of 0.04
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C33-C38 \\sim C33A-C38A
 with sigma of 0.02
 C11-C10 \\sim C11A-C10A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C1-C3 \\sim C1A-C3A
 with sigma of 0.04
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C1-C6 \\sim C1A-C6A
 with sigma of 0.02
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C10-C8 \\sim C10A-C8A
 with sigma of 0.04
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C27-C26 \\sim C27A-C26A
 with sigma of 0.02
 C18-C20 \\sim C18A-C20A
 with sigma of 0.04
 C10-C9 \\sim C10A-C9A
 with sigma of 0.02
 C31-C30 \\sim C31A-C30A
 with sigma of 0.02
 C38-C36 \\sim C38A-C36A
 with sigma of 0.04
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C22-C20 \\sim C22A-C20A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C19-C21 \\sim C19A-C21A
 with sigma of 0.04
 C26-C25 \\sim C26A-C25A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 C15-C16 \\sim C15A-C16A
 with sigma of 0.02
 C14-C13 \\sim C14A-C13A
 with sigma of 0.02
 N4-N2 \\sim N4A-N2A
 with sigma of 0.04
 C9-C8 \\sim C9A-C8A
 with sigma of 0.02
 N4-N6 \\sim N4A-N6A
 with sigma of 0.04
 N4-C17 \\sim N4A-C17A
 with sigma of 0.04
 N4-C24 \\sim N4A-C24A
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.02
 C18-C19 \\sim C18A-C19A
 with sigma of 0.02
 N2-C17 \\sim N2A-C17A
 with sigma of 0.04
 N2-C8 \\sim N2A-C8A
 with sigma of 0.04
 C48-C47 \\sim C48A-C47A
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 N8-C1 \\sim N8A-C1A
 with sigma of 0.04
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 N8-C42 \\sim N8A-C42A
 with sigma of 0.04
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N3-C15 \\sim N3A-C15A
 with sigma of 0.04
 C42-C41 \\sim C42A-C41A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 N6-C33 \\sim N6A-C33A
 with sigma of 0.04
 C22-C21 \\sim C22A-C21A
 with sigma of 0.02
 N6-C29 \\sim N6A-C29A
 with sigma of 0.04
 C6-C5 \\sim C6A-C5A
 with sigma of 0.02
 N9-C45 \\sim N9A-C45A
 with sigma of 0.04
 C37-C36 \\sim C37A-C36A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 N5-C24 \\sim N5A-C24A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.02
 C20-C21 \\sim C20A-C21A
 with sigma of 0.02
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C4-C5 \\sim C4A-C5A
 with sigma of 0.02
 C23-C28 \\sim C23A-C28A
 with sigma of 0.04
 C23-C25 \\sim C23A-C25A
 with sigma of 0.04
 Zn3-C23 \\sim Zn3A-C23A
 with sigma of 0.04
 Zn3-C44 \\sim Zn3A-C44A
 with sigma of 0.04
 C44-C39 \\sim C44A-C39A
 with sigma of 0.04
 Zn3-C32 \\sim Zn3A-C32A
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 Zn3-C39 \\sim Zn3A-C39A
 with sigma of 0.04
 Zn3-C28 \\sim Zn3A-C28A
 with sigma of 0.04
 Zn3-C27 \\sim Zn3A-C27A
 with sigma of 0.04
 C32-C30 \\sim C32A-C30A
 with sigma of 0.04
 Zn3-C34 \\sim Zn3A-C34A
 with sigma of 0.04
 Zn3-C38 \\sim Zn3A-C38A
 with sigma of 0.04
 C7-C9 \\sim C7A-C9A
 with sigma of 0.04
 C17-C21 \\sim C17A-C21A
 with sigma of 0.04
 C33-C37 \\sim C33A-C37A
 with sigma of 0.04
 Zn1-C12 \\sim Zn1A-C12A
 with sigma of 0.04
 Zn1-C44 \\sim Zn1A-C44A
 with sigma of 0.04
 C11-C9 \\sim C11A-C9A
 with sigma of 0.04
 Zn1-C7 \\sim Zn1A-C7A
 with sigma of 0.04
 C39-C43 \\sim C39A-C43A
 with sigma of 0.04
 Zn1-C39 \\sim Zn1A-C39A
 with sigma of 0.04
 Zn1-C2 \\sim Zn1A-C2A
 with sigma of 0.04
 Zn1-C48 \\sim Zn1A-C48A
 with sigma of 0.04
 Zn1-C43 \\sim Zn1A-C43A
 with sigma of 0.04
 C1-C5 \\sim C1A-C5A
 with sigma of 0.04
 Zn1-C6 \\sim Zn1A-C6A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C27-C25 \\sim C27A-C25A
 with sigma of 0.04
 Zn2-C12 \\sim Zn2A-C12A
 with sigma of 0.04
 C31-C29 \\sim C31A-C29A
 with sigma of 0.04
 Zn2-C23 \\sim Zn2A-C23A
 with sigma of 0.04
 Zn2-C7 \\sim Zn2A-C7A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 Zn2-C11 \\sim Zn2A-C11A
 with sigma of 0.04
 Zn2-C28 \\sim Zn2A-C28A
 with sigma of 0.04
 C34-C38 \\sim C34A-C38A
 with sigma of 0.04
 Zn2-C16 \\sim Zn2A-C16A
 with sigma of 0.04
 Zn2-C18 \\sim Zn2A-C18A
 with sigma of 0.04
 C15-C13 \\sim C15A-C13A
 with sigma of 0.04
 Zn2-C22 \\sim Zn2A-C22A
 with sigma of 0.04
 C14-C16 \\sim C14A-C16A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
 C18-C22 \\sim C18A-C22A
 with sigma of 0.04
 N1-N2 \\sim N1A-N2A
 with sigma of 0.04
 C48-C46 \\sim C48A-C46A
 with sigma of 0.04
 N1-N8 \\sim N1A-N8A
 with sigma of 0.04
 N1-N3 \\sim N1A-N3A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 N1-N9 \\sim N1A-N9A
 with sigma of 0.04
 N1-C1 \\sim N1A-C1A
 with sigma of 0.04
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 N1-C13 \\sim N1A-C13A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C6-C4 \\sim C6A-C4A
 with sigma of 0.04
 N7-N8 \\sim N7A-N8A
 with sigma of 0.04
 N7-N6 \\sim N7A-N6A
 with sigma of 0.04
 N7-N9 \\sim N7A-N9A
 with sigma of 0.04
 N7-N5 \\sim N7A-N5A
 with sigma of 0.04
 N7-C33 \\sim N7A-C33A
 with sigma of 0.04
 N7-C40 \\sim N7A-C40A
 with sigma of 0.04
 N7-C45 \\sim N7A-C45A
 with sigma of 0.04
3. Rigid body (RIGU) restrains
 Zn1A, Zn2A, Zn3A, N1A, N2A, N3A, N4A, N5A, N6A, N7A, N8A, N9A, C1A, C2A, C3A,
 C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A,
 C18A, C19A, C20A, C21A, C22A, C23A, C24A, C25A, C26A, C27A, C28A, C29A, C30A,
 C31A, C32A, C33A, C34A, C35A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A,
 C44A, C45A, C46A, C47A, C48A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(Zn3A)=Sof(N7A)=Sof(C33A)=Sof(C38A)=Sof(H38A)=Sof(C37A)=Sof(H37A)=
 Sof(C36A)=Sof(H36A)=Sof(C35A)=Sof(H35A)=Sof(C34A)=Sof(H34A)=Sof(C28A)=Sof(N6A)=
 Sof(C32A)=Sof(H32A)=Sof(C31A)=Sof(H31A)=Sof(C30A)=Sof(H30A)=Sof(C29A)=
 Sof(H29A)=Sof(C27A)=Sof(H27A)=Sof(N5A)=Sof(C23A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(N9A)=Sof(C44A)=Sof(C45A)=Sof(H45A)=Sof(C46A)=
 Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(H48A)=Sof(N8A)=Sof(C43A)=Sof(H43A)=
 Sof(C42A)=Sof(H42A)=Sof(C41A)=Sof(H41A)=Sof(C40A)=Sof(H40A)=Sof(C39A)=Sof(N4A)=
 Sof(Zn1A)=Sof(Zn2A)=Sof(N1A)=Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=
 Sof(C4A)=Sof(H4A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=Sof(N2A)=Sof(C11A)=
 Sof(H11A)=Sof(C10A)=Sof(H10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=Sof(H8A)=Sof(C7A)=
 Sof(N3A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(H15A)=
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(C22A)=Sof(H22A)=Sof(C21A)=Sof(H21A)=
 Sof(C20A)=Sof(H20A)=Sof(C19A)=Sof(H19A)=Sof(C18A)=Sof(H18A)=1-FVAR(1)
 Sof(Zn3)=Sof(Zn1)=Sof(Zn2)=Sof(N1)=Sof(N7)=Sof(N4)=Sof(N2)=Sof(N8)=Sof(N3)=
 Sof(N6)=Sof(N9)=Sof(N5)=Sof(C12)=Sof(C23)=Sof(C44)=Sof(C32)=Sof(H32)=Sof(C7)=
 Sof(C17)=Sof(C33)=Sof(C11)=Sof(H11)=Sof(C39)=Sof(C1)=Sof(C2)=Sof(H2)=Sof(C28)=
 Sof(C27)=Sof(H27)=Sof(C10)=Sof(H10)=Sof(C31)=Sof(H31)=Sof(C29)=Sof(H29)=
 Sof(C24)=Sof(H24)=Sof(C34)=Sof(H34)=Sof(C26)=Sof(H26)=Sof(C15)=Sof(H15)=
 Sof(C14)=Sof(H14)=Sof(C9)=Sof(H9)=Sof(C16)=Sof(H16)=Sof(C8)=Sof(H8)=Sof(C13)=
 Sof(H13)=Sof(C40)=Sof(H40)=Sof(C18)=Sof(H18)=Sof(C25)=Sof(H25)=Sof(C48)=
 Sof(H48)=Sof(C30)=Sof(H30)=Sof(C45)=Sof(H45)=Sof(C38)=Sof(H38)=Sof(C43)=
 Sof(H43)=Sof(C3)=Sof(H3)=Sof(C42)=Sof(H42)=Sof(C35)=Sof(H35)=Sof(C22)=Sof(H22)=
 Sof(C41)=Sof(H41)=Sof(C6)=Sof(H6)=Sof(C37)=Sof(H37)=Sof(C46)=Sof(H46)=Sof(C36)=
 Sof(H36)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(H20)=Sof(C47)=Sof(H47)=Sof(C21)=
 Sof(H21)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=FVAR(1)
 Fixed Uiso: N7A(0.05) C33A(0.05) C38A(0.05) C37A(0.05) C36A(0.05) C35A(0.05)
 C34A(0.05) C28A(0.05) N6A(0.05) C32A(0.05) C31A(0.05) C30A(0.05) C29A(0.05)
 C27A(0.05) N5A(0.05) C23A(0.05) C24A(0.05) C25A(0.05) C26A(0.05) N9A(0.05)
 C44A(0.05) C45A(0.05) C46A(0.05) C47A(0.05) C48A(0.05) N8A(0.05) C43A(0.05)
 C42A(0.05) C41A(0.05) C40A(0.05) C39A(0.05) N4A(0.05) N1A(0.05) C1A(0.05)
 C2A(0.05) C3A(0.05) C4A(0.05) C5A(0.05) C6A(0.05) N2A(0.05) C11A(0.05)
 C10A(0.05) C9A(0.05) C8A(0.05) C7A(0.05) N3A(0.05) C12A(0.05) C13A(0.05)
 C14A(0.05) C15A(0.05) C16A(0.05) C17A(0.05) C22A(0.05) C21A(0.05) C20A(0.05)
 C19A(0.05) C18A(0.05)
5.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C11(H11), C2(H2), C27(H27), C10(H10), C31(H31), C29(H29), C24(H24),
 C34(H34), C26(H26), C15(H15), C14(H14), C9(H9), C16(H16), C8(H8), C13(H13),
 C40(H40), C18(H18), C25(H25), C48(H48), C30(H30), C45(H45), C38(H38), C43(H43),
  C3(H3), C42(H42), C35(H35), C22(H22), C41(H41), C6(H6), C53(D53), C54(D54),
 C55(D55), C37(H37), C46(H46), C36(H36), C19(H19), C20(H20), C47(H47), C21(H21),
  C4(H4), C5(H5), C57(D57), C56(D56), C58(D58), C50(D50), C51(D51), C49(D49),
 C52(D52), C38A(H38A), C37A(H37A), C36A(H36A), C35A(H35A), C34A(H34A),
 C32A(H32A), C31A(H31A), C30A(H30A), C29A(H29A), C27A(H27A), C24A(H24A),
 C25A(H25A), C26A(H26A), C45A(H45A), C46A(H46A), C47A(H47A), C48A(H48A),
 C43A(H43A), C42A(H42A), C41A(H41A), C40A(H40A), C2A(H2A), C3A(H3A), C4A(H4A),
 C5A(H5A), C6A(H6A), C11A(H11A), C10A(H10A), C9A(H9A), C8A(H8A), C13A(H13A),
 C14A(H14A), C15A(H15A), C16A(H16A), C22A(H22A), C21A(H21A), C20A(H20A),
 C19A(H19A), C18A(H18A)
5.b Fitted hexagon refined as free rotating group:
 C33A(C38A,C37A,C36A,C35A,C34A), C28A(N6A,C32A,C31A,C30A,C29A), C27A(N5A,C23A,
 C24A,C25A,C26A), N9A(C44A,C45A,C46A,C47A,C48A), N8A(C43A,C42A,C41A,C40A,C39A),
 C1A(C2A,C3A,C4A,C5A,C6A), N2A(C11A,C10A,C9A,C8A,C7A), N3A(C12A,C13A,C14A,C15A,
 C16A), C17A(C22A,C21A,C20A,C19A,C18A)
;
_shelx_res_checksum              11112
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.102
_oxdiff_exptl_absorpt_empirical_full_min 0.937