Ligand engineering to achieve synergistic properties in a 2D bilayer supertetrahedral chalcogenide cluster-based assembled material.
Li, Yan-Ling; Liu, Yu-Dong; Li, Wei-Li; Li, Fu-An; Feng, Yun-Xiao; Luo, Xiao-Qiang; Han, Yong-Jun; Chemical communications (Cambridge, England) 60 (2024) 3279–3282; doi:10.1039/d3cc05726g

data_7132764
_publ_section_title
;
 Ligand engineering to achieve synergistic properties in a 2D bilayer
 supertetrahedral chalcogenide cluster-based assembled material.
;
_journal_issue                   24
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3279
_journal_page_last               3282
_journal_paper_doi               10.1039/d3cc05726g
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'0.5(C204 H170 Ag8 Cd12 N2 S32), 0.5(C66 H48 N8)'
_chemical_formula_sum            'C141 H123 Ag4 Cd6 N7 O2 S16'
_chemical_formula_weight         3566.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2023-12-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2023-12-12 deposited with the CCDC.	2024-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.1560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.64080(10)
_cell_length_b                   26.8262(2)
_cell_length_c                   40.7797(4)
_cell_measurement_reflns_used    28934
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.1550
_cell_measurement_theta_min      3.2680
_cell_volume                     17110.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_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     64.00 134.00   0.50    1.00    --   46.90  57.00-120.00  140
  2  \w     19.00  85.00   0.50    1.00    --   46.90 -77.00  60.00  132
  3  \w    -39.00  67.00   0.50    1.00    --   46.90 -57.00  30.00  212
  4  \w     32.00  58.00   0.50    1.00    --   46.90  57.00-120.00   52
  5  \w    -10.00  58.00   0.50    1.00    --   46.90 -38.00 -90.00  136
  6  \w     26.00 111.00   0.50    1.00    --   46.90  77.00 150.00  170
  7  \w     10.00 128.00   0.50    6.00    --   99.90 -61.00  60.00  236
  8  \w     40.00  66.00   0.50    6.00    --   99.90 -82.00   0.00   52
  9  \w     78.00 187.00   0.50    6.00    --   99.90  45.00   0.00  218
 10  \w    158.00 189.00   0.50    6.00    --   99.90  82.00   0.00   62
 11  \w     72.00  98.00   0.50    6.00    --   99.90 -82.00  30.00   52
 12  \w     89.00 117.00   0.50    6.00    --   99.90 -82.00   0.00   56
 13  \w     71.00 116.00   0.50    6.00    --   99.90  82.00   0.00   90
 14  \w     66.00 185.00   0.50    6.00    --   99.90  45.00 -90.00  238
 15  \w    151.00 177.00   0.50    6.00    --   99.90  45.00-120.00   52
 16  \w    103.00 137.00   0.50    6.00    --   99.90  45.00-120.00   68
 17  \w     56.00 102.00   0.50    6.00    --   99.90 -82.00-180.00   92
 18  \w     87.00 178.00   0.50    6.00    --   99.90  45.00 -60.00  182
 19  \w     85.00 189.00   0.50    6.00    --   99.90  45.00 -30.00  208
 20  \w     46.00 122.00   0.50    6.00    --   99.90 -82.00 -60.00  152
 21  \w     79.00 138.00   0.50    6.00    --   99.90 -82.00 150.00  118
 22  \w     84.00 110.00   0.50    6.00    --   99.90 -82.00-120.00   52
 23  \w     11.00 138.00   0.50    6.00    --   99.90 -82.00 -90.00  254
 24  \w     10.00 135.00   0.50    6.00    --   99.90 -82.00  60.00  250
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323788000
_diffrn_orient_matrix_UB_12      -0.0174677000
_diffrn_orient_matrix_UB_13      -0.0337467000
_diffrn_orient_matrix_UB_21      -0.0795305000
_diffrn_orient_matrix_UB_22      0.0229432000
_diffrn_orient_matrix_UB_23      -0.0164531000
_diffrn_orient_matrix_UB_31      0.0481657000
_diffrn_orient_matrix_UB_32      0.0496781000
_diffrn_orient_matrix_UB_33      -0.0042630000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            93941
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.172
_diffrn_reflns_theta_min         3.023
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    11.593
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       block
_exptl_crystal_F_000             7064
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.447
_exptl_crystal_size_min          0.319
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.530
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1074
_refine_ls_number_reflns         17298
_refine_ls_number_restraints     2134
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1031
_refine_ls_R_factor_gt           0.0948
_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^)+(0.1843P)^2^+117.1137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2929
_refine_ls_wR_factor_ref         0.3031
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14470
_reflns_number_total             17298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc05726g2.cif
_cod_data_source_block           sccam-3
_cod_depositor_comments          'Adding full bibliography for 7132764.cif.'
_cod_database_code               7132764
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         'Cd Ag S C N O'
_shelx_estimated_absorpt_t_max   0.119
_shelx_estimated_absorpt_t_min   0.070
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 S3-C94 = S3-C100
 1.8 with sigma of 0.02
 S12-C52 = S13_$3-C106_$3
 1.8 with sigma of 0.02
 S8-C88 = S7-C118
 1.8 with sigma of 0.02
 C13-C32
 1.39 with sigma of 0.01
 C14-C13 = C14-C15 = C16-C15 = C16-C17 = C17-C32 = C13-C32
 1.39 with sigma of 0.01
 C35-C32 = C12-C9
 1.5 with sigma of 0.02
 C6_$2-C6
 1.4 with sigma of 0.01
 S5-C82
 1.8 with sigma of 0.02
 S9-C64
 1.8 with sigma of 0.02
 C6-C3
 1.5 with sigma of 0.02
 C24-C21
 1.5 with sigma of 0.01
 N3-C18
 1.45 with sigma of 0.02
 C4-C6 \\sim C2-C6
 with sigma of 0.02
 N3-C18 \\sim N3-C15 \\sim N3-C29
 with sigma of 0.02
3. Restrained planarity
 C13, C14, C15, C16, C17, C32
 with sigma of 0.1
 C58, C59, C60, C61, C62, C63, S11
 with sigma of 0.005
 C24, C21, C22, C23, C19, C20, C18, N3
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C52 \\sim C53 \\sim C54 \\sim C55 \\sim C57 \\sim C106 \\sim C107 \\sim C108
\\sim C109 \\sim C110 \\sim C111 \\sim C56 \\sim S12 \\sim S13: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
S9 \\sim C64 \\sim C65 \\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim Ag1 \\sim
Cd3A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
S10 \\sim C112 \\sim C117 \\sim C116 \\sim C115 \\sim C113 \\sim C114 \\sim Cd3
\\sim Ag2 \\sim S13 \\sim C106 \\sim C111 \\sim C110 \\sim C109 \\sim C108
\\sim C107: within 3A with sigma of 0.02 and sigma for terminal atoms of 0.04
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C28 \\sim
C27 \\sim N4 \\sim C26 \\sim C25 \\sim N3: within 3A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(S13) \\sim Ueq, Uanis(S12) \\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(C75) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C97)
\\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C105) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C106) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C110) \\sim Ueq, Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C46) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C121) \\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C119) \\sim Ueq,
Uanis(C118) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq,
Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S5) \\sim Ueq, Uanis(Cd3A) \\sim Ueq, Uanis(Cd3) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(N2) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C17) \\sim Ueq,
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(N5) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C34) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C41)
\\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq,
Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C6) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(N4) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C21) \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(N3) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C71, C72, C73, C74, C75, C70, S2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C98, C97, C96, C95, C94, C99, C101, C105, C102, C103, C104, C100, S3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C49, C48, C50, C51, C46, C47
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C120, C121, C122, C123, C118, C119
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C89, C90, C91, C92, C93, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N2, C10, C8, C9, C11, C7, C17, C16, C15, C14, C13, C12, C36, N5, C35, C37,
 C39, C38, C29, C30, C31, C32, C33, C34
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C44, C43, C42, C41, C40, C45, S1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C58, C63, C62, C61, C60, C59, S11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C69, C68, C67, C66, C65, S9, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S10, C112, C117, C116, C115, C114, C113
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C6, C3, C2, C1, N1, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C21, C20, C19, C18, C23, C22, C24, C25, C26, N4, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(S8)=1-FVAR(1)
 Sof(S7)=FVAR(1)
 Sof(Cd3A)=1-FVAR(2)
 Sof(Cd3)=FVAR(2)
 Sof(C101)=Sof(H101)=Sof(C105)=Sof(H105)=Sof(C102)=Sof(H102)=Sof(C103)=
 Sof(H103)=Sof(C104)=Sof(H104)=Sof(C100)=1-FVAR(3)
 Sof(C94)=Sof(C95)=Sof(H95)=Sof(C96)=Sof(H96)=Sof(C97)=Sof(H97)=Sof(C98)=
 Sof(H98)=Sof(C99)=Sof(H99)=FVAR(3)
 Sof(S9)=Sof(C67)=Sof(H67)=Sof(C66)=Sof(H66)=Sof(C65)=Sof(H65)=Sof(C64)=
 Sof(C69)=Sof(H69)=Sof(C68)=Sof(H68)=1-FVAR(4)
 Sof(S10)=Sof(C112)=Sof(C113)=Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=
 Sof(H115)=Sof(C116)=Sof(H116)=Sof(C117)=Sof(H117)=FVAR(4)
 Fixed Sof: Ag2(0.5) S13(0.5) N2(0.5) C11(0.5) H11(0.5) C10(0.5) H10(0.5)
 C9(0.5) C8(0.5) H8(0.5) C7(0.5) H7(0.5) C58(0.5) C63(0.5) H63(0.5) C62(0.5)
 H62(0.5) C61(0.5) H61(0.5) C60(0.5) H60(0.5) C59(0.5) H59(0.5) C6(0.5) H6(0.5)
 Cd2(0.5) S12(0.5) C17(0.5) H17(0.5) C16(0.5) H16(0.5) C15(0.5) C14(0.5)
 H14(0.5) C13(0.5) H13(0.5) C12(0.5) C24(0.5) C28(0.5) H28(0.5) C27(0.5)
 H27(0.5) N4(0.5) C26(0.5) H26(0.5) C25(0.5) H25(0.5) S1(0.5) C21(0.5) C20(0.5)
 H20(0.5) C19(0.5) H19(0.5) C23(0.5) H23(0.5) C22(0.5) H22(0.5) C4(0.5) H4(0.5)
 C3(0.5) C2(0.5) H2(0.5) C1(0.5) H1(0.5) N1(0.5) C5(0.5) H5(0.5) Ag1(0.5)
 C52(0.5) C53(0.5) H53(0.5) C54(0.5) H54(0.5) C55(0.5) H55(0.5) C56(0.5)
 H56(0.5) C57(0.5) H57(0.5) C106(0.5) C107(0.5) H107(0.5) C108(0.5) H108(0.5)
 C109(0.5) H109(0.5) C110(0.5) H110(0.5) C111(0.5) H111(0.5) C49(0.5) H49(0.5)
 C47(0.5) H47(0.5) C46(0.5) C51(0.5) H51(0.5) C50(0.5) H50(0.5) C48(0.5)
 H48(0.5) C121(0.5) H121(0.5) C120(0.5) H120(0.5) C119(0.5) H119(0.5) C118(0.5)
 C123(0.5) H123(0.5) C122(0.5) H122(0.5) C91(0.5) H91(0.5) C92(0.5) H92(0.5)
 C93(0.5) H93(0.5) C88(0.5) C89(0.5) H89(0.5) C90(0.5) H90(0.5) N5(0.5)
 C37(0.5) H37(0.5) C36(0.5) H36(0.5) C35(0.5) C39(0.5) H39(0.5) C38(0.5)
 H38(0.5) C29(0.5) C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) C33(0.5)
 H33(0.5) C34(0.5) H34(0.5) C44(0.5) H44(0.5) C43(0.5) H43(0.5) C42(0.5)
 H42(0.5) C41(0.5) H41(0.5) C40(0.5) C45(0.5) H45(0.5)
7.a Riding coordinates:
 C28(H28), C27(H27), C26(H26), C25(H25), C20(H20), C19(H19), C23(H23),
 C22(H22), C1(H1)
7.b Aromatic/amide H refined with riding coordinates:
 C81(H81), C11(H11), C10(H10), C8(H8), C7(H7), C77(H77), C80(H80), C78(H78),
 C79(H79), C63(H63), C62(H62), C61(H61), C60(H60), C59(H59), C85(H85), C84(H84),
  C83(H83), C87(H87), C86(H86), C95(H95), C96(H96), C97(H97), C98(H98),
 C99(H99), C6(H6), C71(H71), C72(H72), C73(H73), C74(H74), C75(H75), C17(H17),
 C16(H16), C14(H14), C13(H13), C4(H4), C2(H2), C5(H5), C101(H101), C105(H105),
 C102(H102), C103(H103), C104(H104), C53(H53), C54(H54), C55(H55), C56(H56),
 C57(H57), C107(H107), C108(H108), C109(H109), C110(H110), C111(H111), C49(H49),
  C47(H47), C51(H51), C50(H50), C48(H48), C121(H121), C120(H120), C119(H119),
 C123(H123), C122(H122), C113(H113), C114(H114), C115(H115), C116(H116),
 C117(H117), C91(H91), C92(H92), C93(H93), C89(H89), C90(H90), C67(H67),
 C66(H66), C65(H65), C69(H69), C68(H68), C37(H37), C36(H36), C39(H39), C38(H38),
  C30(H30), C31(H31), C33(H33), C34(H34), C44(H44), C43(H43), C42(H42),
 C41(H41), C45(H45)
7.c Fitted hexagon refined as free rotating group:
 N2(C11,C10,C9,C8,C7), C58(C63,C62,C61,C60,C59), C85(C84,C83,C82,C87,C86),
 C94(C95,C96,C97,C98,C99), C71(C72,C73,C74,C75,C70), C17(C16,C15,C14,C13,C12),
 C24(C28,C27,N4,C26,C25), C21(C20,C19,C18,C23,C22), C4(C3,C2,C1,N1,C5),
 C101(C105,C102,C103,C104,C100), C52(C53,C54,C55,C56,C57), C106(C107,C108,C109,
 C110,C111), C49(C47,C46,C51,C50,C48), C121(C120,C119,C118,C123,C122),
 C112(C113,C114,C115,C116,C117), C91(C92,C93,C88,C89,C90), C67(C66,C65,C64,C69,
 C68), N5(C37,C36,C35,C39,C38), C29(C30,C31,C32,C33,C34), C44(C43,C42,C41,C40,
 C45)
;
_shelx_res_checksum              62576
_shelx_hkl_checksum              23876
_shelx_fab_checksum              179
_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 2.960
_oxdiff_exptl_absorpt_empirical_full_min 0.684