A quasi-<i>D</i><sub>3</sub>-symmetrical metal chalcogenide cluster constructed by the corner-sharing of two T3 supertetrahedra.
Sun, Long; Zhang, Hong-Yan; Zhang, Jian; Jia, Ying-Jie; Yu, You-Zhu; Hou, Juan-Juan; Wang, Ying-Xia; Zhang, Xian-Ming; Dalton transactions (Cambridge, England : 2003) 49 (2020) 13958–13961; doi:10.1039/d0dt02420a

data_7705459
_publ_section_title
;
 A quasi-<i>D</i><sub>3</sub>-symmetrical metal chalcogenide cluster
 constructed by the corner-sharing of two T3 supertetrahedra.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13958
_journal_page_last               13961
_journal_paper_doi               10.1039/d0dt02420a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C42 H72 In20 N12 S33, 6(C7 H13 N2)'
_chemical_formula_sum            'C84 H150 In20 N24 S33'
_chemical_formula_weight         4850.65
_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'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-08-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-14 deposited with the CCDC.	2020-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.707(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.7960(3)
_cell_length_b                   19.9108(3)
_cell_length_c                   32.7481(5)
_cell_measurement_reflns_used    46095
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      75.7610
_cell_measurement_theta_min      4.0010
_cell_volume                     15931.5(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.35a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_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     31.00  84.00   0.50    1.00    --   51.50  60.00  74.00  106
  2  \w     -4.00  26.00   0.50    1.00    --   51.50 -60.00 -65.00   60
  3  \w     92.00 134.00   0.50    1.00    --  101.30  60.00  74.00   84
  4  \w     62.00  98.00   0.50    1.00    --  101.30 -60.00 -65.00   72
  5  \w     77.00 139.00   0.50    1.00    --   51.50  77.00 120.00  124
  6  \w     79.00 139.00   0.50    1.00    --   51.50  77.00-120.00  120
  7  \w     82.00 138.00   0.50    1.00    --   51.50  82.00  30.00  112
  8  \w     82.00 139.00   0.50    1.00    --   51.50  82.00   0.00  114
  9  \w     83.00 130.00   0.50    1.00    --   51.50  82.00-180.00   94
 10  \w     80.00 124.00   0.50    1.00    --  101.30  37.00  60.00   88
 11  \w     13.00 113.00   0.50    1.00    --  101.30 -19.00 120.00  200
 12  \w     79.00 126.00   0.50    1.00    --  101.30  19.00 120.00   94
 13  \w    135.00 176.00   0.50    1.00    --  101.30  37.00  60.00   82
 14  \w    143.00 191.00   0.50    1.00    --  101.30  19.00 120.00   96
 15  \w     12.00 135.00   0.50    1.00    --  101.30 -82.00 -60.00  246
 16  \w     31.00 123.00   0.50    1.00    --  101.30 -37.00 120.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0739
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            114386
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.171
_diffrn_reflns_theta_min         3.821
_exptl_absorpt_coefficient_mu    27.011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.35a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_description       block
_exptl_crystal_F_000             9320
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         2.556
_refine_diff_density_min         -2.787
_refine_diff_density_rms         0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1445
_refine_ls_number_reflns         31994
_refine_ls_number_restraints     677
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0859
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1198P)^2^+433.3936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2369
_refine_ls_wR_factor_ref         0.2485
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25477
_reflns_number_total             31994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt02420a2.cif
_cod_data_source_block           exp_1723
_cod_depositor_comments          'Adding full bibliography for 7705459.cif.'
_cod_database_code               7705459
_shelx_estimated_absorpt_t_max   0.046
_shelx_estimated_absorpt_t_min   0.042
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
2. Restrained distances
 C74-C71
 2.2 with sigma of 0.02
 N1-C7
 1.47 with sigma of 0.02
 N1-C1
 1.32 with sigma of 0.02
 C1-C2
 1.54 with sigma of 0.02
 C2-C3
 1.54 with sigma of 0.02
 C3-C4
 1.54 with sigma of 0.02
 C4-N2
 1.47 with sigma of 0.02
 N2-C5
 1.47 with sigma of 0.02
 C5-C6
 1.54 with sigma of 0.02
 C6-C7
 1.54 with sigma of 0.02
 N1-C2
 2.45 with sigma of 0.04
 N1-C6
 2.45 with sigma of 0.04
 C1-C7
 2.45 with sigma of 0.04
 C1-C3
 2.47 with sigma of 0.04
 C1-C4
 2.45 with sigma of 0.04
 C1-C5
 2.45 with sigma of 0.04
 N1-N2
 2.42 with sigma of 0.04
 C2-C4
 2.47 with sigma of 0.04
 C2-N2
 2.45 with sigma of 0.04
 C3-N2
 2.45 with sigma of 0.04
 C4-C5
 2.45 with sigma of 0.04
 N2-C6
 2.45 with sigma of 0.04
 C5-C7
 2.47 with sigma of 0.04
 N3-C8
 1.34 with sigma of 0.02
 C8-C9
 1.54 with sigma of 0.02
 C9-C10
 1.54 with sigma of 0.02
 C10-C11
 1.54 with sigma of 0.02
 C11-N4
 1.34 with sigma of 0.02
 N4-C8
 1.34 with sigma of 0.02
 N2-C1
 1.34 with sigma of 0.02
 N4-C12
 1.34 with sigma of 0.02
 C12-C13
 1.54 with sigma of 0.02
 C13-C14
 1.54 with sigma of 0.02
 C14-N3
 1.34 with sigma of 0.02
 N3-C9
 2.44 with sigma of 0.04
 N3-C13
 2.44 with sigma of 0.04
 N3-N4
 2.42 with sigma of 0.04
 C8-C14
 2.44 with sigma of 0.04
 C8-C12
 2.44 with sigma of 0.04
 C8-C10
 2.48 with sigma of 0.04
 C9-N4
 2.44 with sigma of 0.04
 C9-C11
 2.48 with sigma of 0.04
 C10-N4
 2.44 with sigma of 0.04
 C11-C12
 2.44 with sigma of 0.04
 C8-C11
 2.44 with sigma of 0.04
 N4-C13
 2.44 with sigma of 0.04
 C12-C14
 2.48 with sigma of 0.04
 C13-N3
 2.44 with sigma of 0.04
 C14-C8
 2.44 with sigma of 0.04
 N5-C15
 1.34 with sigma of 0.02
 C15-N6
 1.47 with sigma of 0.02
 C15-C16
 1.54 with sigma of 0.02
 C16-C17
 1.54 with sigma of 0.02
 C17-C18
 1.54 with sigma of 0.02
 C18-N6
 1.47 with sigma of 0.02
 N6-C19
 1.47 with sigma of 0.02
 C19-C20
 1.54 with sigma of 0.02
 C20-C21
 1.54 with sigma of 0.02
 C21-N5
 1.47 with sigma of 0.02
 N5-C16
 2.44 with sigma of 0.04
 N5-N6
 2.42 with sigma of 0.04
 N5-C20
 2.44 with sigma of 0.04
 C15-C21
 2.44 with sigma of 0.04
 C15-C18
 2.44 with sigma of 0.04
 C15-C19
 2.44 with sigma of 0.04
 C15-C17
 2.48 with sigma of 0.04
 C16-C18
 2.48 with sigma of 0.04
 C17-N6
 2.44 with sigma of 0.04
 C18-C16
 2.48 with sigma of 0.04
 C18-C19
 2.44 with sigma of 0.04
 N6-C16
 2.44 with sigma of 0.04
 N6-C20
 2.44 with sigma of 0.04
 C19-C21
 2.48 with sigma of 0.04
 C20-N5
 2.44 with sigma of 0.04
 N7-C22
 1.34 with sigma of 0.02
 C22-N8
 1.447 with sigma of 0.02
 C22-C23
 1.54 with sigma of 0.02
 C23-C24
 1.54 with sigma of 0.02
 C24-C25
 1.54 with sigma of 0.02
 C25-N8
 1.44 with sigma of 0.02
 N8-C26
 1.44 with sigma of 0.02
 C28-N7
 1.44 with sigma of 0.02
 C26-C27
 1.54 with sigma of 0.02
 C27-C28
 1.54 with sigma of 0.02
 N7-C23
 2.44 with sigma of 0.04
 N7-N8
 2.42 with sigma of 0.04
 N8-C27
 2.44 with sigma of 0.04
 C26-C28
 2.48 with sigma of 0.04
 C27-N7
 2.44 with sigma of 0.04
 C29-N9
 1.34 with sigma of 0.02
 C29-C30
 1.53 with sigma of 0.02
 C30-C31
 1.53 with sigma of 0.02
 C31-C32
 1.54 with sigma of 0.02
 C32-N10
 1.47 with sigma of 0.02
 N10-C33
 1.47 with sigma of 0.02
 N10-C29
 1.47 with sigma of 0.02
 C33-C34
 1.54 with sigma of 0.02
 C34-C35
 1.54 with sigma of 0.02
 C35-N9
 1.47 with sigma of 0.02
 N9-C30
 2.43 with sigma of 0.04
 N9-C34
 2.44 with sigma of 0.04
 N9-N10
 2.42 with sigma of 0.04
 C29-C31
 2.48 with sigma of 0.04
 C29-C32
 2.44 with sigma of 0.04
 C29-C33
 2.44 with sigma of 0.04
 C29-C35
 2.44 with sigma of 0.04
 C30-C32
 2.47 with sigma of 0.04
 C30-N10
 2.43 with sigma of 0.04
 C31-N10
 2.44 with sigma of 0.04
 C32-C33
 2.44 with sigma of 0.04
 N10-C34
 2.44 with sigma of 0.04
 C33-C35
 2.48 with sigma of 0.04
 N11-C36
 1.34 with sigma of 0.02
 C36-C37
 1.54 with sigma of 0.02
 C37-C38
 1.54 with sigma of 0.02
 C38-C39
 1.54 with sigma of 0.02
 C39-N12
 1.44 with sigma of 0.01
 N12-C36
 1.47 with sigma of 0.02
 N12-C40
 1.47 with sigma of 0.02
 C40-C41
 1.54 with sigma of 0.02
 C41-C42
 1.54 with sigma of 0.02
 C42-N11
 1.47 with sigma of 0.02
 N11-N12
 2.42 with sigma of 0.04
 N11-C37
 2.44 with sigma of 0.04
 N11-C41
 2.44 with sigma of 0.04
 C36-C38
 2.48 with sigma of 0.04
 C36-C39
 2.44 with sigma of 0.04
 C36-C40
 2.44 with sigma of 0.04
 C36-C42
 2.44 with sigma of 0.04
 C37-C39
 2.48 with sigma of 0.04
 C37-N12
 2.44 with sigma of 0.04
 C38-N12
 2.44 with sigma of 0.04
 C39-C40
 2.44 with sigma of 0.04
 N12-C41
 2.44 with sigma of 0.04
 C40-C42
 2.48 with sigma of 0.04
 C41-N11
 2.44 with sigma of 0.04
 N13-C43
 1.34 with sigma of 0.02
 C43-N14
 1.47 with sigma of 0.02
 C43-C44
 1.54 with sigma of 0.02
 C44-C45
 1.54 with sigma of 0.02
 C45-C46
 1.54 with sigma of 0.02
 C46-N14
 1.47 with sigma of 0.02
 N14-C47
 1.47 with sigma of 0.02
 N14-C43
 1.47 with sigma of 0.02
 C47-C48
 1.54 with sigma of 0.02
 C49-C48
 1.54 with sigma of 0.02
 C49-N13
 1.47 with sigma of 0.02
 N13-C48
 2.44 with sigma of 0.04
 N13-N14
 2.42 with sigma of 0.04
 N13-C44
 2.44 with sigma of 0.04
 C43-C49
 2.44 with sigma of 0.04
 C43-C47
 2.44 with sigma of 0.04
 C43-C46
 2.44 with sigma of 0.04
 C43-C45
 2.48 with sigma of 0.04
 C44-C46
 2.48 with sigma of 0.04
 C44-N14
 2.44 with sigma of 0.04
 C45-N14
 2.44 with sigma of 0.04
 C46-C47
 2.44 with sigma of 0.04
 N14-C48
 2.44 with sigma of 0.04
 C47-C49
 2.48 with sigma of 0.04
 C48-N13
 2.44 with sigma of 0.04
 N15-C50
 1.34 with sigma of 0.02
 C50-C51
 1.54 with sigma of 0.02
 C50-N16
 1.47 with sigma of 0.02
 C51-C52
 1.54 with sigma of 0.02
 C52-C53
 1.54 with sigma of 0.02
 C53-N16
 1.47 with sigma of 0.02
 N16-C54
 1.47 with sigma of 0.02
 C54-C55
 1.54 with sigma of 0.02
 C55-C56
 1.54 with sigma of 0.02
 C56-N15
 1.47 with sigma of 0.02
 N15-C55
 2.44 with sigma of 0.04
 N15-C51
 2.44 with sigma of 0.04
 N15-N16
 2.42 with sigma of 0.04
 C50-C56
 2.44 with sigma of 0.04
 C50-C54
 2.44 with sigma of 0.04
 C50-C53
 2.44 with sigma of 0.04
 C50-C52
 2.48 with sigma of 0.04
 C51-N16
 2.44 with sigma of 0.04
 C51-C53
 2.48 with sigma of 0.04
 C52-N16
 2.44 with sigma of 0.04
 C53-C50
 2.44 with sigma of 0.04
 C53-C54
 2.44 with sigma of 0.04
 N16-C55
 2.44 with sigma of 0.04
 C54-C56
 2.44 with sigma of 0.04
 C55-N15
 2.44 with sigma of 0.04
 N17-C57
 1.34 with sigma of 0.02
 C57-C58
 1.54 with sigma of 0.02
 C57-N18
 1.47 with sigma of 0.02
 C58-C59
 1.5 with sigma of 0.02
 C59-C60
 1.54 with sigma of 0.02
 C60-N18
 1.47 with sigma of 0.02
 N18-C61
 1.47 with sigma of 0.02
 C61-C62
 1.54 with sigma of 0.02
 C62-C63
 1.54 with sigma of 0.02
 C63-N17
 1.47 with sigma of 0.02
 N17-C62
 2.44 with sigma of 0.04
 N17-N18
 2.42 with sigma of 0.04
 C58-C57 = C58-C59
 2.42 with sigma of 0.04
 C57-C63
 2.44 with sigma of 0.04
 C57-C61
 2.44 with sigma of 0.04
 C57-C60
 2.44 with sigma of 0.04
 C57-C59
 2.48 with sigma of 0.04
 C58-N18
 2.44 with sigma of 0.04
 C58-C60
 2.48 with sigma of 0.04
 C59-N18
 2.44 with sigma of 0.04
 C60-C61
 2.44 with sigma of 0.04
 N18-C62
 2.44 with sigma of 0.04
 C61-C63
 2.48 with sigma of 0.04
 N19-C64
 1.34 with sigma of 0.02
 C64-N20
 1.47 with sigma of 0.02
 C64-C65
 1.54 with sigma of 0.02
 C65-C66
 1.54 with sigma of 0.02
 C66-C67
 1.54 with sigma of 0.02
 C67-N20
 1.47 with sigma of 0.02
 N20-C64
 1.47 with sigma of 0.02
 N20-C68
 1.47 with sigma of 0.02
 C68-C69
 1.54 with sigma of 0.02
 C69-C70
 1.54 with sigma of 0.02
 C70-N19
 1.47 with sigma of 0.02
 N19-C69
 2.44 with sigma of 0.04
 N19-N20
 2.42 with sigma of 0.04
 N19-C65
 2.42 with sigma of 0.04
 C64-C70
 2.42 with sigma of 0.04
 C64-C68
 2.44 with sigma of 0.04
 C64-C67
 2.44 with sigma of 0.04
 C64-C66
 2.48 with sigma of 0.04
 C65-N20
 2.44 with sigma of 0.04
 C65-C67
 2.48 with sigma of 0.04
 C66-N20
 2.44 with sigma of 0.04
 C67-C68
 2.44 with sigma of 0.04
 N20-C69
 2.44 with sigma of 0.04
 C68-C70
 2.48 with sigma of 0.04
 N21-C71
 1.34 with sigma of 0.02
 C71-C72
 1.54 with sigma of 0.02
 C72-C73
 1.54 with sigma of 0.02
 C73-C74
 1.54 with sigma of 0.02
 C74-N22
 1.47 with sigma of 0.02
 N22-C71
 1.47 with sigma of 0.02
 N22-C75
 1.47 with sigma of 0.02
 C75-C76
 1.54 with sigma of 0.02
 C76-C77
 1.54 with sigma of 0.02
 C77-N21
 1.47 with sigma of 0.02
 N21-C76
 2.44 with sigma of 0.04
 N21-N22
 2.42 with sigma of 0.04
 N21-C72
 2.42 with sigma of 0.04
 C71-C75
 2.44 with sigma of 0.04
 C71-C77
 2.44 with sigma of 0.04
 C71-C74
 2.44 with sigma of 0.04
 C71-C73
 2.48 with sigma of 0.04
 C72-N22
 2.44 with sigma of 0.04
 C72-C74
 2.48 with sigma of 0.04
 C73-N22
 2.44 with sigma of 0.04
 C74-C75
 2.44 with sigma of 0.04
 N22-C76
 2.44 with sigma of 0.04
 C75-C77
 2.48 with sigma of 0.04
 C76-N21
 2.44 with sigma of 0.04
 N23-C78
 1.34 with sigma of 0.02
 C78-N24
 1.47 with sigma of 0.02
 C78-C79
 1.54 with sigma of 0.02
 C79-C80
 1.53 with sigma of 0.02
 C80-C81
 1.53 with sigma of 0.02
 C81-N24
 1.47 with sigma of 0.02
 N24-C78
 1.47 with sigma of 0.02
 N24-C82
 1.47 with sigma of 0.02
 C82-C83
 1.54 with sigma of 0.02
 C83-C84
 1.54 with sigma of 0.02
 C84-N23
 1.47 with sigma of 0.02
 N23-C83
 2.44 with sigma of 0.04
 N23-N24
 2.42 with sigma of 0.04
 N23-C79
 2.42 with sigma of 0.04
 C78-C84
 2.42 with sigma of 0.04
 C78-C82
 2.44 with sigma of 0.04
 C78-C81
 2.44 with sigma of 0.04
 C78-C80
 2.46 with sigma of 0.04
 C79-N24
 2.44 with sigma of 0.04
 C79-C81
 2.48 with sigma of 0.04
 C80-N24
 2.43 with sigma of 0.04
 C81-C82
 2.44 with sigma of 0.04
 N24-C83
 2.44 with sigma of 0.04
 C82-C84
 2.44 with sigma of 0.04
 C83-N23
 2.44 with sigma of 0.04
3. Rigid bond restraints
 C16, C17
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N13, C49
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C44, C45, C46
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C58, C59, C60
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C62, C63
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N19, C70
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N24, C81
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C61, C62
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C43, C44
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N12, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C2, C3
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C37, C38
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N12, C40
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C15, C16
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C36, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C38, C39
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N5, C15
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 N11, C36
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C16 \\sim C17: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
N13 \\sim C49: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C44 \\sim C45 \\sim C46: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C58 \\sim C59 \\sim C60: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01
C62 \\sim C63: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
N19 \\sim C70: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
N24 \\sim C81: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C61 \\sim C62: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
C43 \\sim C44: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
N12 \\sim C39: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
C2 \\sim C3: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.005
C37 \\sim C38: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
N12 \\sim C40: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
C15 \\sim C16: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
C36 \\sim C37: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
C38 \\sim C39: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
N5 \\sim C15: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
N11 \\sim C36: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.005
Uanis(C3) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C24) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C48) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C61)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C74)
\\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq, Uanis(N12) \\sim Ueq, Uanis(N13) \\sim Ueq, Uanis(N14)
\\sim Ueq, Uanis(N17) \\sim Ueq, Uanis(N18) \\sim Ueq, Uanis(N21) \\sim Ueq,
Uanis(N22) \\sim Ueq, Uanis(N23) \\sim Ueq, Uanis(N24) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C13(H13A,H13B), C19(H19A,H19B), C12(H12A,H12B), C41(H41A,
 H41B), C6(H6A,H6B), C28(H28A,H28B), C42(H42A,H42B), C20(H20A,H20B), C35(H35A,
 H35B), C21(H21A,H21B), C7(H7A,H7B), C40(H40A,H40B), C5(H5A,H5B), C27(H27A,
 H27B), C33(H33A,H33B), C26(H26A,H26B), C14(H14A,H14B), C51(H51A,H51B),
 C55(H55A,H55B), C23(H23A,H23B), C25(H25A,H25B), C53(H53A,H53B), C70(H70A,H70B),
  C4(H4A,H4B), C9(H9A,H9B), C32(H32A,H32B), C30(H30A,H30B), C56(H56A,H56B),
 C52(H52A,H52B), C11(H11A,H11B), C65(H65A,H65B), C2(H2A,H2B), C31(H31A,H31B),
 C54(H54A,H54B), C67(H67A,H67B), C58(H58A,H58B), C18(H18A,H18B), C24(H24A,H24B),
  C3(H3A,H3B), C10(H10A,H10B), C16(H16A,H16B), C17(H17A,H17B), C63(H63A,H63B),
 C60(H60A,H60B), C68(H68A,H68B), C69(H69A,H69B), C62(H62A,H62B), C61(H61A,H61B),
  C59(H59A,H59B), C83(H83A,H83B), C82(H82A,H82B), C77(H77A,H77B), C76(H76A,
 H76B), C75(H75A,H75B), C66(H66A,H66B), C84(H84A,H84B), C81(H81A,H81B),
 C79(H79A,H79B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C49(H49A,H49B),
  C48(H48A,H48B), C47(H47A,H47B), C44(H44A,H44B), C46(H46A,H46B), C80(H80A,
 H80B), C45(H45A,H45B), C37(H37A,H37B), C39(H39A,H39B), C38(H38A,H38B)
5.b Aromatic/amide H refined with riding coordinates:
 N15(H15), N23(H23), N19(H19), N17(H17), N21(H21), N13(H13)
;
_shelx_res_checksum              71087
_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
;