Charge transfer co-crystals based on donor-acceptor interactions for near-infrared photothermal conversion.
Wang, Danbo; Kan, Xiaonan; Wu, Chenyu; Gong, Yuzhen; Guo, Guangming; Liang, Tongling; Wang, Lan; Li, Zhibo; Zhao, Yingjie; Chemical communications (Cambridge, England) 56 (2020) 5223–5226; doi:10.1039/d0cc01834a

data_7126328
_publ_section_title
;
 Charge transfer co-crystals based on donor-acceptor interactions for
 near-infrared photothermal conversion.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5223
_journal_page_last               5226
_journal_paper_doi               10.1039/d0cc01834a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'0.02(C6 H4 S4), 0.05(C47 H35 N6 O12), 0.05(H2 O), 0.09(C5 H9 N O), 0.01(C5 H8 N O), 0.01(C5 H5 N O)'
_chemical_formula_sum            'C H N O S'
_chemical_formula_weight         75.09
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2018-11-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-01-16 deposited with the CCDC.	2020-04-03 downloaded from the CCDC.
;
_cell_angle_alpha                70.9650(10)
_cell_angle_beta                 78.3420(10)
_cell_angle_gamma                79.5700(10)
_cell_formula_units_Z            86
_cell_length_a                   14.25870(10)
_cell_length_b                   18.3783(2)
_cell_length_c                   25.4318(3)
_cell_measurement_reflns_used    132329
_cell_measurement_temperature    169.99(11)
_cell_measurement_theta_max      74.7450
_cell_measurement_theta_min      2.5370
_cell_volume                     6122.15(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14e (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.958
_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     25.00 120.00   0.50    1.50    --   47.45  77.00  90.00  190
  2  \w     88.00 169.00   0.50    3.00    --  103.25  98.00 -89.00  162
  3  \w     35.00 120.00   0.50    1.50    --   47.45  38.00 -60.00  170
  4  \w     43.00 119.00   0.50    3.00    --  103.25 -61.00 -30.00  152
  5  \w     84.00 109.00   0.50    3.00    --  103.25 -94.00   0.00   50
  6  \w     31.00 109.00   0.50    3.00    --  103.25 -98.00 162.00  156
  7  \w     33.00  72.00   0.50    3.00    --  103.25 -94.00   0.00   78
  8  \w     31.00 109.00   0.50    3.00    --  103.25 -94.00 -90.00  156
  9  \w     35.00 123.00   0.50    1.50    --   47.45  19.00 -90.00  176
 10  \w     35.00 120.00   0.50    1.50    --   47.45  38.00   0.00  170
 11  \w     25.00 120.00   0.50    1.50    --   47.45  77.00 -30.00  190
 12  \w     25.00 120.00   0.50    1.50    --   47.45  77.00 -90.00  190
 13  \w     25.00 120.00   0.50    1.50    --   47.45  77.00-180.00  190
 14  \w     25.00 120.00   0.50    1.50    --   47.45  77.00-150.00  190
 15  \w     25.00 120.00   0.50    1.50    --   47.45  77.00   0.00  190
 16  \w     25.00 120.00   0.50    1.50    --   47.45  77.00 150.00  190
 17  \w     35.00 120.00   0.50    1.50    --   47.45  38.00  90.00  170
 18  \w     33.00 120.00   0.50    1.50    --   47.45  57.00  60.00  174
 19  \w     25.00 120.00   0.50    1.50    --   47.45  77.00 120.00  190
 20  \w     25.00 120.00   0.50    1.50    --   47.45  77.00  30.00  190
 21  \w     25.00 120.00   0.50    1.50    --   47.45  77.00-120.00  190
 22  \w     35.00 120.00   0.50    1.50    --   47.45  38.00-180.00  170
 23  \w     32.00 103.00   0.50    3.00    --  103.25 -94.00-150.00  142
 24  \w     31.00  99.00   0.50    3.00    --  103.25 -94.00 120.00  136
 25  \w    -23.00  80.00   0.50    1.50    --   47.45 -98.00 162.00  206
 26  \w    -80.00  25.00   0.50    1.50    --  -47.45  98.00 -89.00  210
 27  \w    -95.00 -10.00   0.50    1.50    --  -47.45 125.00   0.00  170
 28  \w    -95.00 -10.00   0.50    1.50    --  -47.45 125.00-150.00  170
 29  \w   -109.00 -26.00   0.50    3.00    --  -99.00  98.00 -89.00  166
 30  \w   -119.00 -27.00   0.50    3.00    --  -99.00  77.00  90.00  184
 31  \w   -120.00 -32.00   0.50    1.50    --  -47.45 -57.00-120.00  176
 32  \w   -102.00 -77.00   0.50    3.00    --  -99.00 -75.00-112.06   50
 33  \w   -102.00 -76.00   0.50    3.00    --  -99.00 -77.00 -90.00   52
 34  \w   -101.00 -76.00   0.50    3.00    --  -99.00 -77.00 -60.00   50
 35  \w   -103.00 -77.00   0.50    3.00    --  -99.00 -75.00 -45.50   52
 36  \w   -105.00 -79.00   0.50    3.00    --  -99.00 -69.00  11.82   52
 37  \w   -103.00 -77.00   0.50    3.00    --  -99.00 -75.00  53.33   52
 38  \w   -103.00 -77.00   0.50    3.00    --  -99.00 -75.00  99.57   52
 39  \w    -99.00 -73.00   0.50    3.00    --  -99.00 -83.00 122.07   52
 40  \w   -102.00 -76.00   0.50    3.00    --  -99.00 -77.00 159.69   52
 41  \w   -105.00 -75.00   0.50    3.00    --  -99.00 -79.00 144.00   60
 42  \w   -101.00 -76.00   0.50    3.00    --  -99.00 -77.00 150.00   50
 43  \w   -103.00 -77.00   0.50    3.00    --  -99.00 -75.00 175.52   52
 44  \w   -108.00 -79.00   0.50    3.00    --  -99.00 -69.00 123.40   58
 45  \w   -102.00 -77.00   0.50    3.00    --  -99.00 -75.00  78.90   50
 46  \w   -101.00 -75.00   0.50    3.00    --  -99.00 -79.00  36.47   52
 47  \w   -105.00 -79.00   0.50    3.00    --  -99.00 -69.00  56.25   52
 48  \w   -110.00 -78.00   0.50    3.00    --  -99.00 -73.00   0.85   64
 49  \w   -103.00 -78.00   0.50    3.00    --  -99.00 -72.00 -41.30   50
 50  \w   -105.00 -79.00   0.50    3.00    --  -99.00 -69.00   4.07   52
 51  \w   -104.00 -79.00   0.50    3.00    --  -99.00 -70.00  64.74   50
 52  \w   -120.00 -25.00   0.50    1.50    --  -47.45 -77.00   0.00  190
 53  \w   -100.00 -75.00   0.50    3.00    --  -99.00 -79.00-158.24   50
 54  \w   -104.00 -78.00   0.50    3.00    --  -99.00 -72.00-107.80   52
 55  \w   -112.00 -76.00   0.50    3.00    --  -99.00 -78.00 -69.15   72
 56  \w   -116.00 -83.00   0.50    3.00    --  -99.00 -61.00-166.43   66
 57  \w   -158.00-132.00   0.50    3.00    --  -99.00 -79.00-158.24   52
 58  \w   -162.00 -77.00   0.50    3.00    --  -99.00 -74.00-129.30  170
 59  \w   -168.00 -76.00   0.50    3.00    --  -99.00 -77.00-120.00  184
 60  \w   -168.00 -73.00   0.50    3.00    --  -99.00 -83.00 -18.56  190
 61  \w   -153.00 -81.00   0.50    3.00    --  -99.00 -65.00 112.42  144
 62  \w   -146.00-105.00   0.50    3.00    --  -99.00 -77.00 150.00   82
 63  \w   -168.00 -83.00   0.50    3.00    --  -99.00 -98.00 162.00  170
 64  \w   -163.00 -77.00   0.50    3.00    --  -99.00 -77.00  30.00  172
 65  \w   -168.00-142.00   0.50    3.00    --  -99.00 -83.00 122.07   52
 66  \w   -168.00 -79.00   0.50    3.00    --  -99.00 -69.00  82.90  178
 67  \w   -167.00 -77.00   0.50    3.00    --  -99.00 -75.00 -83.04  180
 68  \w   -168.00 -73.00   0.50    3.00    --  -99.00 -83.00-167.64  190
 69  \w   -168.00 -75.00   0.50    3.00    --  -99.00 -79.00  -0.96  186
 70  \w   -168.00 -73.00   0.50    3.00    --  -99.00 -83.00  52.87  190
 71  \w   -167.00 -76.00   0.50    3.00    --  -99.00 -76.00 -16.76  182
 72  \w   -167.00 -79.00   0.50    3.00    --  -99.00 -69.00 157.30  176
 73  \w   -165.00-139.00   0.50    3.00    --  -99.00 -79.00 144.00   52
 74  \w   -167.00 -80.00   0.50    3.00    --  -99.00 -67.00  97.56  174
 75  \w   -163.00-137.00   0.50    3.00    --  -99.00 -70.00  64.74   52
 76  \w   -168.00 -81.00   0.50    3.00    --  -99.00 -65.00 -65.06  174
 77  \w   -168.00 -81.00   0.50    3.00    --  -99.00 -64.00-150.28  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0516784000
_diffrn_orient_matrix_UB_12      0.0067021000
_diffrn_orient_matrix_UB_13      -0.0493496000
_diffrn_orient_matrix_UB_21      0.0500234000
_diffrn_orient_matrix_UB_22      0.0717670000
_diffrn_orient_matrix_UB_23      -0.0358660000
_diffrn_orient_matrix_UB_31      0.0847852000
_diffrn_orient_matrix_UB_32      -0.0528315000
_diffrn_orient_matrix_UB_33      -0.0220015000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            216519
_diffrn_reflns_point_group_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.965
_diffrn_reflns_theta_min         2.563
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.14e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       block
_exptl_crystal_F_000             3268
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.127
_refine_diff_density_max         3.453
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details
;
 Flack x determined using 16718 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3230
_refine_ls_number_reflns         45371
_refine_ls_number_restraints     531
_refine_ls_restrained_S_all      2.129
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          1.012
_refine_ls_shift/su_mean         0.023
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.2536
_reflns_Friedel_coverage         0.855
_reflns_Friedel_fraction_full    0.885
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                40838
_reflns_number_total             45371
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc01834a2.cif
_cod_data_source_block           tx102a
_cod_depositor_comments          'Adding full bibliography for 7126328.cif.'
_cod_original_cell_volume        6122.15(12)
_cod_database_code               7126328
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNOS
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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, All O(H,H) groups
2. Restrained distances
 C62-C61 = C62-C63 = C61B-C62B = C62B-C63B = C62I-C61I = C62I-C63I = C62F-C63F
 = C62F-C61F = C61H-C62H = C63H-C62H
 1.54 with sigma of 0.01
 C64B-C63B = C63-C64 = C64I-C63I = C63F-C64F = C63H-C64H
 1.51 with sigma of 0.01
 N7B-C61B = N7-C61 = N7I-C61I = N7F-C61F = N7H-C61H
 1.47 with sigma of 0.01
 N7-C64 = N7B-C64B = N7I-C64I = N7F-C64F = N7H-C64H
 1.35 with sigma of 0.01
 N7H-C65H = N7F-C65F = N7I-C65I = N7-C65 = N7B-C65B
 1.47 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
S1 \\sim C49 \\sim C51 \\sim C50 \\sim S2 \\sim C52 \\sim S3 \\sim S4 \\sim C53
\\sim C54: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
S7 \\sim S5 \\sim C55 \\sim C57 \\sim C56 \\sim S6 \\sim C58 \\sim S8 \\sim C59
\\sim C60: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
C64A \\sim O13A \\sim N7A \\sim C63A \\sim C61A \\sim C65A \\sim C62A: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
O4W \\sim O4X: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
Uanis(O13H) \\sim Ueq, Uanis(C64H) \\sim Ueq, Uanis(C63H) \\sim Ueq, Uanis(N7H)
\\sim Ueq, Uanis(C65H) \\sim Ueq, Uanis(C62H) \\sim Ueq, Uanis(C61H) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(N7) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq,
Uanis(C62B) \\sim Ueq, Uanis(O13B) \\sim Ueq, Uanis(C64B) \\sim Ueq, Uanis(N7B)
\\sim Ueq, Uanis(C63B) \\sim Ueq, Uanis(C65B) \\sim Ueq, Uanis(C61B) \\sim Ueq,
Uanis(C62I) \\sim Ueq, Uanis(C61I) \\sim Ueq, Uanis(N7I) \\sim Ueq, Uanis(C64I)
\\sim Ueq, Uanis(C65I) \\sim Ueq, Uanis(C63I) \\sim Ueq, Uanis(O13I) \\sim Ueq,
Uanis(C21C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65F) \\sim Ueq, Uanis(N7F) \\sim Ueq, Uanis(C61F) \\sim Ueq, Uanis(C64F)
\\sim Ueq, Uanis(C62F) \\sim Ueq, Uanis(O13F) \\sim Ueq, Uanis(C63F) \\sim Ueq,
Uanis(C61G) \\sim Ueq, Uanis(O13G) \\sim Ueq, Uanis(C64G) \\sim Ueq, Uanis(N7G)
\\sim Ueq, Uanis(C63G) \\sim Ueq, Uanis(C65G) \\sim Ueq, Uanis(C62G) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(N7)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(S1) \\sim Ueq, Uanis(S2)
\\sim Ueq, Uanis(S4) \\sim Ueq, Uanis(S3) \\sim Ueq, Uanis(C53) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(S7) \\sim Ueq, Uanis(S8) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C64A) \\sim Ueq, Uanis(O13A) \\sim Ueq, Uanis(N7A) \\sim Ueq, Uanis(C63A)
\\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C65A) \\sim Ueq, Uanis(C62A) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13C) \\sim Ueq, Uanis(C65E) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3W) \\sim Ueq, Uanis(O3X) \\sim Ueq, Uanis(O4W) \\sim Ueq, Uanis(O4X)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(O4X)=Sof(H4XA)=Sof(H4XB)=1-FVAR(1)
 Sof(O4W)=Sof(H4WA)=Sof(H4WB)=FVAR(1)
 Sof(O3X)=Sof(H3XA)=Sof(H3XB)=1-FVAR(2)
 Sof(O3W)=Sof(H3WA)=Sof(H3WB)=FVAR(2)
5.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O4X(H4XA,
 H4XB), O3X(H3XA,H3XB)
5.b Ternary CH refined with riding coordinates:
 C11(H11), C16(H16), C27(H27), C32(H32), C43(H43), C48(H48), C11A(H11A),
 C16A(H16A), C27A(H27A), C32A(H32A), C43A(H43A), C48A(H48A), C11B(H11B),
 C16B(H16B), C27B(H27B), C32B(H32B), C43B(H43B), C48B(H48B), C11C(H11C),
 C16C(H16C), C27C(H27C), C32C(H32C), C43C(H43C), C48C(H48C)
5.c Secondary CH2 refined with riding coordinates:
 C12(H12E,H12F), C13(H13E,H13F), C14(H14E,H14F), C15(H15E,H15F), C28(H28E,
 H28F), C29(H29E,H29F), C30(H30E,H30F), C31(H31E,H31F), C44(H44E,H44F),
 C45(H45E,H45F), C46(H46E,H46F), C47(H47E,H47F), C12A(H12A,H12B), C13A(H13A,
 H13B), C14A(H14A,H14B), C15A(H15A,H15B), C28A(H28A,H28B), C29A(H29A,H29B),
 C30A(H30A,H30B), C31A(H31A,H31B), C44A(H44A,H44B), C45A(H45A,H45B), C46A(H46A,
 H46B), C47A(H47A,H47B), C12B(H12G,H12H), C13B(H13G,H13H), C14B(H14G,H14H),
 C15B(H15G,H15H), C28B(H28G,H28H), C29B(H29G,H29H), C30B(H30G,H30H), C31B(H31G,
 H31H), C44B(H44G,H44H), C45B(H45G,H45H), C46B(H46G,H46H), C47B(H47G,H47H),
 C12C(H12C,H12D), C13C(H13C,H13D), C14C(H14C,H14D), C15C(H15C,H15D), C28C(H28C,
 H28D), C29C(H29C,H29D), C30C(H30C,H30D), C31C(H31C,H31D), C44C(H44C,H44D),
 C45C(H45C,H45D), C46C(H46C,H46D), C47C(H47C,H47D), C61(H61A,H61B), C62(H62A,
 H62B), C63(H63A,H63B), C61A(H61Q,H61R), C62A(H62Q,H62R), C61B(H61C,H61D),
 C62B(H62C,H62D), C63B(H63C,H63D), C61C(H61E,H61F), C62C(H62E,H62F), C63C(H63E,
 H63F), C63D(H63R,H63S), C61E(H61G,H61H), C62E(H62G,H62H), C63E(H63G,H63H),
 C61F(H61I,H61J), C62F(H62I,H62J), C63F(H63I,H63J), C61G(H61K,H61L), C62G(H62K,
 H62L), C63G(H63K,H63L), C61H(H61M,H61N), C62H(H62M,H62N), C63H(H63M,H63N),
 C61I(H61O,H61P), C62I(H62O,H62P), C63I(H63O,H63P)
5.d Aromatic/amide H refined with riding coordinates:
 C49(H49), C50(H50), C53(H53), C54(H54), C55(H55), C56(H56), C59(H59),
 C60(H60), C3(H3), C8(H8), C19(H19), C24(H24), C40(H40), C3A(H3A), C8A(H8A),
 C19A(H19A), C24A(H24A), C35A(H35A), C40A(H40A), C3B(H3B), C8B(H8B), C19B(H19B),
  C24B(H24B), C40B(H40B), C3C(H3C), C8C(H8C), C19C(H19C), C24C(H24C),
 C35C(H35C), C40C(H40C), C63A(H63Q)
5.e Idealised Me refined as rotating group:
 C65(H65A,H65B,H65C), C65A(H65Y,H,HA), C65B(H65D,H65E,H65F), C65C(H65G,H65H,
 H65I), C65D(H65Z,HB,HC), C65E(H65J,H65K,H65L), C65F(H65M,H65N,H65O), C65G(H65P,
 H65Q,H65R), C65H(H65S,H65T,H65U), C65I(H65V,H65W,H65X)
;
_shelx_res_checksum              60000
_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 2.574
_oxdiff_exptl_absorpt_empirical_full_min 0.396