Ligand Modification on Organotin-Oxo Clusters for Enhanced Third-Order Nonlinear Optical Response
Liu, Yang-Hong; Li, Hao; Lou, Hui-Ru; Chen, Er-Xia; Yang, Jin-Xia; Lin, Qipu; CrystEngComm  (2026) –; doi:10.1039/D6CE00120C

data_7251892
_publ_section_title
;
 Ligand modification on organotin-oxo clusters for enhanced third-order
 nonlinear optical response
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3298
_journal_page_last               3304
_journal_paper_doi               10.1039/D6CE00120C
_journal_volume                  28
_journal_year                    2026
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C58 H78 Cl2 N4 O16 Sn4'
_chemical_formula_sum            'C58 H78 Cl2 N4 O16 Sn4'
_chemical_formula_weight         1632.90
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2026-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2026-02-05 deposited with the CCDC.	2026-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.0620(4)
_cell_length_b                   15.1736(6)
_cell_length_c                   29.6663(15)
_cell_measurement_reflns_used    24775
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      53.9040
_cell_measurement_theta_min      2.6270
_cell_volume                     6780.1(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.131a 64-bit (release 19-07-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2025/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_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    -93.00 -34.00   0.50    0.56    --  -66.67  77.00  90.00  118
  2  \w    -28.00   5.00   0.50    0.56    --  -66.67  77.00  90.00   66
  3  \w    -63.00 -10.00   0.50    0.56    --  -66.67  57.00  90.00  106
  4  \w    -81.00 -47.00   0.50    0.56    --  -66.67  77.00  30.00   68
  5  \w    -18.00   7.00   0.50    0.56    --  -66.67  77.00  30.00   50
  6  \w    -37.00   4.00   0.50    0.56    --  -66.67  38.00  30.00   82
  7  \w    -43.00  -3.00   0.50    0.56    --  -66.67  38.00   0.00   80
  8  \w    -17.00  12.00   0.50    0.56    --  -66.67  19.00-120.00   58
  9  \w    -58.00   7.00   0.50    0.56    --  -66.67  57.00-120.00  130
 10  \w    -96.00 -23.00   0.50    0.56    --  -66.67 125.00-150.00  146
 11  \w    -75.00 -21.00   0.50    0.14    --   -1.33 -57.00  30.00  108
 12  \w   -121.00 -96.00   0.50    0.56    --  -66.67-125.00 150.00   50
 13  \w   -138.00-101.00   0.50    0.56    --  -66.67 -99.00   0.00   74
 14  \w    -15.00  13.00   0.50    0.14    --   -1.33 -57.00  30.00   56
 15  \w   -101.00 -43.00   0.50    0.56    --  -66.67 125.00  90.00  116
 16  \w     -7.00  21.00   0.50    0.56    --   64.02 -19.00 -90.00   56
 17  \w     -3.00  40.00   0.50    0.56    --   64.02 -38.00-180.00   86
 18  \w     48.00 140.00   0.50    0.56    --   64.02  19.00  30.00  184
 19  \w    -13.00  26.00   0.50    0.56    --   64.02 -19.00  60.00   78
 20  \w    -12.00  26.00   0.50    0.56    --   64.02 -19.00  30.00   76
 21  \w     24.00  70.00   0.50    0.14    --   -1.33  57.00 -90.00   92
 22  \w     22.00 105.00   0.50    0.56    --   64.02-125.00-150.00  166
 23  \w     29.00  97.00   0.50    0.56    --   64.02 -99.00 -60.00  136
 24  \w    -20.00  70.00   0.50    0.14    --   -1.33  77.00 150.00  180
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0228990000
_diffrn_orient_matrix_UB_12      -0.0272893000
_diffrn_orient_matrix_UB_13      -0.0413329000
_diffrn_orient_matrix_UB_21      -0.0089870000
_diffrn_orient_matrix_UB_22      -0.0839184000
_diffrn_orient_matrix_UB_23      0.0132029000
_diffrn_orient_matrix_UB_31      -0.0854844000
_diffrn_orient_matrix_UB_32      0.0014745000
_diffrn_orient_matrix_UB_33      -0.0123903000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Ga K\a'
_diffrn_radiation_wavelength     1.3405
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            71436
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        53.543
_diffrn_reflns_theta_max         55.253
_diffrn_reflns_theta_min         2.590
_diffrn_source                   'micro-focus metaljet'
_exptl_absorpt_coefficient_mu    8.755
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.25997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             3264
_exptl_crystal_recrystallization_method
'The crystals were growth by means of evaporation of a mixture of n-hexane and toluene at RT.'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.967
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.244
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.16(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1229
_refine_ls_number_reflns         12873
_refine_ls_number_restraints     3622
_refine_ls_restrained_S_all      0.916
_refine_ls_R_factor_all          0.1386
_refine_ls_R_factor_gt           0.1162
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+60.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3172
_refine_ls_wR_factor_ref         0.3397
_reflns_Friedel_coverage         0.811
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                9877
_reflns_number_total             12873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6ce00120c2.cif
_cod_data_source_block           L-Sn4-Cbz
_cod_depositor_comments
'Adding full bibliography for 7251889--7251892.cif.'
_cod_database_code               7251892
_shelx_shelxl_version_number     2025/1
_chemical_oxdiff_formula         'c n o h Sn Cl'
_shelx_estimated_absorpt_t_max   0.475
_shelx_estimated_absorpt_t_min   0.396
_exptl_crystal_mounting_method
;
 Crystals were removed from the crystallisation vial and immediately coated
 with PDMS (polydimethylsiloxane/Dimethicone, CAS: 9006-65-9 on a glass slide.
 A suitable single crystal was selected and mounted on a glass fiber using
 vacuum silicone grease as adhesive. The glass fiber with single crystal was
 mounted on copper pin with solid paraffin. Operator: DJ_Tokyo.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.84266
 0.15734
2. Restrained distances
 C48-C47 = C49-C48 = C50-C49 = C44-C43 = C45-C44 = C46-C45 = C52-C51 = C53-C52
 = C53-C54 = C56-C55 = C56-C57 = C58-C57
 1.54 with sigma of 0.01
 N1-C2
 1.47 with sigma of 0.01
 O11-C25
 1.21 with sigma of 0.01
 N3-C23
 1.47 with sigma of 0.01
 N3-C25
 1.4 with sigma of 0.01
 O3-C4
 1.21 with sigma of 0.01
 C2-C3
 1.54 with sigma of 0.01
 C4-N1
 1.4 with sigma of 0.01
 C2-C1
 1.51 with sigma of 0.01
 O4-C5
 1.43 with sigma of 0.01
 C32-C27 = C31-C32 = C31-C30 = C30-C29 = C29-C28 = C28-C27
 1.395 with sigma of 0.01
 O4-C4
 1.35 with sigma of 0.01
 O2-C1 = O1-C1
 1.25 with sigma of 0.01
 C27-C26
 1.51 with sigma of 0.01
 O9-C22 = O10-C22
 1.25 with sigma of 0.01
 C6-C11 = C11-C10 = C9-C10 = C9-C8 = C8-C7 = C7-C6
 1.395 with sigma of 0.01
 C6-C5
 1.51 with sigma of 0.01
 O12-C26
 1.43 with sigma of 0.01
 O12-C25
 1.35 with sigma of 0.01
 C47-C49 = C48-C50 = C43-C45 = C46-C44 = C51-C53 = C54-C52 = C55-C57 = C56-C58
 2.515 with sigma of 0.02
 O3-N1
 2.262 with sigma of 0.01
 C1-C3
 2.5 with sigma of 0.02
 C27-O12
 2.426 with sigma of 0.02
 N1-O4
 2.382 with sigma of 0.02
 N3-O12
 2.382 with sigma of 0.02
 C1-N1
 2.458 with sigma of 0.02
 O4-C6
 2.426 with sigma of 0.02
 C5-C4
 2.271 with sigma of 0.02
 N1-C3
 2.458 with sigma of 0.02
 C26-C25
 2.271 with sigma of 0.02
 N1A-C3A
 2.458 with sigma of 0.02
 C26-C28 \\sim C26-C32
 with sigma of 0.01
 C27-C29 \\sim C28-C30 \\sim C29-C31 \\sim C30-C32 \\sim C31-C27 \\sim C32-C28
 with sigma of 0.01
 C5-C11 \\sim C5-C7
 with sigma of 0.01
 C6-C8 \\sim C7-C9 \\sim C8-C10 \\sim C9-C11 \\sim C10-C6 \\sim C11-C7
 with sigma of 0.01
3. Restrained planarity
 C26, C27, C28, C29, C30, C31, C32
 with sigma of 0.02
 O3, O4, N1, C4
 with sigma of 0.01
 O1, O2, C1, C2
 with sigma of 0.01
 C5, C6, C7, C8, C9, C10, C11
 with sigma of 0.01
 O11, O12, N3, C25
 with sigma of 0.01
 O3A, O4A, N1A, C4A
 with sigma of 0.01
 C31A, C27A, C28A, C30A, C32A, C29A, C26A
 with sigma of 0.01
 C5A, C6A, C7A, C8A, C9A, C10A, C11A
 with sigma of 0.01
 O12A, C25A, O11A, N3A
 with sigma of 0.01
 O9A, C22A, O10A, C23A
 with sigma of 0.01
 O9, C22, O10, C23
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
Sn2 \\sim O5 \\sim O6 \\sim O16 \\sim Sn1 \\sim Cl1 \\sim O1 \\sim O2 \\sim O3
\\sim O4 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim
C7 \\sim C8 \\sim C9 \\sim C10 \\sim C11 \\sim C43 \\sim C44 \\sim C45 \\sim
C46 \\sim Sn1A \\sim Cl1A \\sim O1A \\sim O2A \\sim O3A \\sim O4A \\sim N1A
\\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A
\\sim C9A \\sim C10A \\sim C11A \\sim C43A \\sim C44A \\sim C45A \\sim C46A:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Sn2 \\sim C47 \\sim C48 \\sim C49 \\sim C50 \\sim C47A \\sim C48A \\sim C49A
\\sim C50A: within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 3A
Sn3 \\sim O8 \\sim O13 \\sim Sn4 \\sim Cl2 \\sim O9 \\sim O10 \\sim O11 \\sim
N3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim
C29 \\sim C30 \\sim C31 \\sim C32 \\sim C55 \\sim C56 \\sim C57 \\sim C58:
within 3A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 3A
Sn3 \\sim O8 \\sim O13 \\sim O14 \\sim Sn4 \\sim Cl2 \\sim O9 \\sim O10 \\sim
O11 \\sim O12 \\sim N3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C55 \\sim C56 \\sim
C57 \\sim C58 \\sim Sn4A \\sim Cl2A \\sim O9A \\sim O10A \\sim O11A \\sim O12A
\\sim N3A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A
\\sim C28A \\sim C29A \\sim C30A \\sim C31A \\sim C32A \\sim C55A \\sim C56A
\\sim C57A \\sim C58A: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
C51 \\sim C52 \\sim C53 \\sim C54 \\sim C52A \\sim C53A \\sim C54A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O15 \\sim O16 \\sim N4 \\sim C40 \\sim C41 \\sim C42: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O5 \\sim O6 \\sim O7 \\sim O8 \\sim N2 \\sim C12 \\sim C13 \\sim C14 \\sim C15
\\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C21: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O13 \\sim O14 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(Cl2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C46)
\\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
5. Same fragment restrains
{Sn2, C47A, C48A, C49A, C50A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn2, C47, C48, C49, C50}
{Sn1A, Cl1A, O1A, O2A, O3A, O4A, N1A, C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A,
C9A, C10A, C11A, C43A, C44A, C45A, C46A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{Sn1, Cl1, O1, O2, O3, O4, N1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11,
C43, C44, C45, C46}
{Sn4A, Cl2A, O9A, O10A, O11A, O12A, N3A, C22A, C23A, C24A, C25A, C26A, C27A,
C28A, C29A, C30A, C31A, C32A, C55A, C56A, C57A, C58A} sigma for 1-2: 0.01, 1-3:
0.01
as in
{Sn4, Cl2, O9, O10, O11, O12, N3, C22, C23, C24, C25, C26, C27, C28, C29, C30,
C31, C32, C55, C56, C57, C58}
{C51, C52A, C53A, C54A} sigma for 1-2: 0.01, 1-3: 0.01
as in
{C51, C52, C53, C54}
6. Others
 Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=Sof(C49A)=
 Sof(H49C)=Sof(H49D)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=1-FVAR(1)
 Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C49)=Sof(H49A)=
 Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=FVAR(1)
 Sof(H51A)=Sof(H51B)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=Sof(H53C)=
 Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(2)
 Sof(H51C)=Sof(H51D)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(2)
 Sof(Sn1A)=Sof(Cl1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(N1A)=Sof(H1A)=
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C4A)=
 Sof(C5A)=Sof(H5AA)=Sof(H5AB)=Sof(C6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=
 Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=Sof(C43A)=Sof(H43C)=
 Sof(H43D)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=Sof(H45C)=Sof(H45D)=
 Sof(C46A)=Sof(H46D)=Sof(H46E)=Sof(H46F)=1-FVAR(3)
 Sof(Sn1)=Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(N1)=Sof(H1)=Sof(C1)=
 Sof(C2)=Sof(H2)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C4)=Sof(C5)=Sof(H5A)=
 Sof(H5B)=Sof(C6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=Sof(C11)=Sof(H11)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(C44)=Sof(H44A)=
 Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=
 FVAR(3)
 Sof(Sn4A)=Sof(Cl2A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(N3A)=Sof(H3AD)=
 Sof(C22A)=Sof(C23A)=Sof(H23A)=Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=
 Sof(C25A)=Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(H31A)=Sof(C32A)=
 Sof(H32A)=Sof(C55A)=Sof(H55C)=Sof(H55D)=Sof(C56A)=Sof(H56C)=Sof(H56D)=
 Sof(C57A)=Sof(H57C)=Sof(H57D)=Sof(C58A)=Sof(H58D)=Sof(H58E)=Sof(H58F)=1-FVAR(4)
 Sof(Sn4)=Sof(Cl2)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(N3)=Sof(H3)=Sof(C22)=
 Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=
 Sof(H30)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(H58C)=FVAR(4)
 Fixed X: C46(0.81758) C50A(0.46956)
7.a Riding coordinates:
 C24(H24A,H24B,H24C), C54A(H54D,H54E,H54F)
7.b Ternary CH refined with riding coordinates:
 C20(H20), C41(H41), C2(H2), C23(H23), C2A(H2A), C23A(H23A)
7.c Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C19(H19A,H19B), C21(H21A,
 H21B), C40(H40A,H40B), C42(H42A,H42B), C51(H51C,H51D), C51(H51A,H51B),
 C52(H52A,H52B), C53(H53A,H53B), C5(H5A,H5B), C43(H43A,H43B), C44(H44A,H44B),
 C45(H45A,H45B), C26(H26A,H26B), C55(H55A,H55B), C56(H56A,H56B), C57(H57A,H57B),
  C5A(H5AA,H5AB), C43A(H43C,H43D), C44A(H44C,H44D), C45A(H45C,H45D), C26A(H26C,
 H26D), C55A(H55C,H55D), C56A(H56C,H56D), C57A(H57C,H57D), C47A(H47C,H47D),
 C48A(H48C,H48D), C49A(H49C,H49D), C52A(H52C,H52D), C53A(H53C,H53D)
7.d Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C17(H17), C18(H18), C36(H36), C37(H37), C38(H38),
 C39(H39), N1(H1), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), N3(H3), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), N1A(H1A), C7A(H7A), C8A(H8A),
 C9A(H9A), C10A(H10A), C11A(H11A), N3A(H3AD), C28A(H28A), C29A(H29A),
 C30A(H30A), C31A(H31A), C32A(H32A)
7.e Idealised Me refined as rotating group:
 C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C3(H3A,H3B,H3C), C46(H46A,H46B,
 H46C), C58(H58A,H58B,H58C), C3A(H3AA,H3AB,H3AC), C46A(H46D,H46E,H46F),
 C24A(H24D,H24E,H24F), C58A(H58D,H58E,H58F), C50A(H50D,H50E,H50F)
;
_shelx_res_checksum              4583
_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 3.321
_oxdiff_exptl_absorpt_empirical_full_min 0.455