Development of a Fluorophore with Enhanced Unorthodox Chalcogen Bonding for Highly Sensitive Detection of Trimethyl Arsine Vapor
Cui, Linfeng; Gong, Yanjun; Yu, Xinting; Lv, Chunxiao; Du, Xiaoming; Zhao, Jincai; Che, Yanke; ACS Sensors  (2021) –; doi:10.1021/acssensors.1c01185

data_4518915
_publ_section_title
;
 Development of a Fluorophore with Enhanced Unorthodox Chalcogen Bonding
 for Highly Sensitive Detection of Trimethyl Arsine Vapor
;
_journal_name_full               'ACS Sensors'
_journal_paper_doi               10.1021/acssensors.1c01185
_journal_year                    2021
_chemical_formula_moiety
'0.25(C86 H87 N6 O2 Se3), 1.25(C H Cl3), 0.25(C86 H80.397 N6 O2 Se3), 0.25(C85 H83 N6 O2 Se3), 0.25(C84 H76 N6 O2 Se3)'
_chemical_formula_sum            'C86.5 H82.85 Cl3.75 N6 O2 Se3'
_chemical_formula_weight         1608.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_cell_angle_alpha                70.405(2)
_cell_angle_beta                 84.524(2)
_cell_angle_gamma                88.416(2)
_cell_formula_units_Z            8
_cell_length_a                   16.9671(5)
_cell_length_b                   27.5701(4)
_cell_length_c                   38.6433(6)
_cell_measurement_reflns_used    34416
_cell_measurement_temperature    169.99(16)
_cell_measurement_theta_max      73.5280
_cell_measurement_theta_min      2.4370
_cell_volume                     16952.0(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (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  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(16)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.940
_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    -21.00   7.00   0.50    2.00    --  -47.45  19.00 -60.00   56
  2  \w    -29.00  25.00   0.50    2.00    --  -47.45  38.00 -60.00  108
  3  \w    -38.00  26.00   0.50    2.00    --  -47.45  38.00  60.00  128
  4  \w    -64.00 -38.00   0.50    8.00    --  -99.00 125.00 -30.00   52
  5  \w    -60.00  -1.00   0.50    2.00    --  -47.45 106.00-163.00  118
  6  \w    -60.00  25.00   0.50    2.00    --  -47.45  57.00-180.00  170
  7  \w    -93.00 -42.00   0.50    2.00    --  -47.45 -57.00  60.00  102
  8  \w   -120.00 -75.00   0.50    2.00    --  -47.45-125.00 150.00   90
  9  \w   -114.00 -87.00   0.50    2.00    --  -47.45-125.00  30.00   54
 10  \w   -136.00 -76.00   0.50    8.00    --  -99.00 -80.00  56.34  120
 11  \w   -135.00 -81.00   0.50    8.00    --  -99.00 -66.00 177.54  108
 12  \w   -161.00-124.00   0.50    8.00    --  -99.00-106.00  97.00   74
 13  \w   -167.00 -88.00   0.50    8.00    --  -99.00 -47.00 127.56  158
 14  \w   -167.00 -89.00   0.50    8.00    --  -99.00 -15.00  60.00  156
 15  \w   -168.00-137.00   0.50    8.00    --  -99.00 -66.00 177.54   62
 16  \w   -109.00 -83.00   0.50    8.00    --  -99.00 116.00 158.53   52
 17  \w   -126.00-101.00   0.50    8.00    --  -99.00 144.00  93.15   50
 18  \w    -96.00 -52.00   0.50    8.00    --  -99.00 125.00  60.00   88
 19  \w    -65.00 -35.00   0.50    8.00    --  -99.00 144.00  93.15   60
 20  \w   -105.00 -26.00   0.50    8.00    --  -99.00 125.00  30.00  158
 21  \w   -106.00 -63.00   0.50    8.00    --  -99.00 112.00 -83.25   86
 22  \w    -98.00 -72.00   0.50    8.00    --  -99.00 106.00-163.00   52
 23  \w   -112.00 -34.00   0.50    8.00    --  -99.00 125.00-150.00  156
 24  \w   -112.00 -79.00   0.50    8.00    --  -99.00 125.00 -30.00   66
 25  \w   -112.00 -33.00   0.50    8.00    --  -99.00 125.00 -90.00  158
 26  \w   -168.00 -75.00   0.50    8.00    --  -99.00 -80.00-137.19  186
 27  \w   -119.00 -86.00   0.50    2.00    --  -47.45-125.00-120.00   66
 28  \w      6.00  82.00   0.50    2.00    --   47.45-106.00  97.00  152
 29  \w     44.00 106.00   0.50    8.00    --  103.25-106.00  97.00  124
 30  \w     43.00 105.00   0.50    8.00    --  103.25 -94.00 -30.00  124
 31  \w     68.00  96.00   0.50    8.00    --  103.25 -77.00 -30.00   56
 32  \w     32.00  71.00   0.50    8.00    --  103.25 -61.00 -30.00   78
 33  \w     32.00  64.00   0.50    8.00    --  103.25 -94.00 -90.00   64
 34  \w     32.00  65.00   0.50    8.00    --  103.25 -77.00 -30.00   66
 35  \w     32.00 111.00   0.50    8.00    --  103.25-125.00 -60.00  158
 36  \w     31.00  75.00   0.50    8.00    --  103.25 -61.00-180.00   88
 37  \w     91.00 167.00   0.50    8.00    --  103.25  45.00 -60.00  152
 38  \w     32.00  68.00   0.50    8.00    --  103.25 -61.00 150.00   72
;
_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      0.0468949000
_diffrn_orient_matrix_UB_12      0.0364135000
_diffrn_orient_matrix_UB_13      -0.0346541000
_diffrn_orient_matrix_UB_21      0.0714239000
_diffrn_orient_matrix_UB_22      -0.0026583000
_diffrn_orient_matrix_UB_23      0.0223639000
_diffrn_orient_matrix_UB_31      0.0319307000
_diffrn_orient_matrix_UB_32      -0.0467450000
_diffrn_orient_matrix_UB_33      -0.0102365000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0933
_diffrn_reflns_av_unetI/netI     0.0811
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            223281
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.329
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.038
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_description       prism
_exptl_crystal_F_000             6605
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.619
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4007
_refine_ls_number_reflns         65953
_refine_ls_number_restraints     1220
_refine_ls_restrained_S_all      2.163
_refine_ls_R_factor_all          0.2044
_refine_ls_R_factor_gt           0.1447
_refine_ls_shift/su_max          7.214
_refine_ls_shift/su_mean         0.068
_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          0.3850
_refine_ls_wR_factor_ref         0.4111
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32581
_reflns_number_total             65953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            se1c01185_si_003.cif
_cod_data_source_block           tx5281a_sq
_cod_original_cell_volume        16952.0(6)
_cod_original_formula_sum        'C86.50 H82.85 Cl3.75 N6 O2 Se3'
_cod_database_code               4518915
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHNOSeAs
_reflns_odcompleteness_completeness 98.90
_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
2. Restrained distances
 C09Q-C27C = C09Q-C09F = C35C-C09F = C36C-C35C = C36C-C37C = C37C-C38C = C27C-
 C30C = C31C-C30C = C31C-C32C = C33C-C32C = C33C-C34C
 1.54 with sigma of 0.01
 O2A-C65
 1.47 with sigma of 0.01
 C79A-C78A = C79A-C80A = C80A-C81A = C82A-C81A = C82A-C77A = C78A-C77A
 1.39 with sigma of 0.01
 C82C-C83C = C82C-C84C
 1.54 with sigma of 0.01
 C35B-C29B = C30B-C29B = C36B-C35B = C37B-C36B = C30B-C31B = C32B-C31B = C33B-
 C32B = C34B-C33B = C79B-C81B = C80B-C79B
 1.54 with sigma of 0.01
 C63A-C62A = C63A-C64A = C32A-C31A = C33A-C32A = C33A-C34A = C35A-C34A = C39A-
 C38A = C62A-C61A
 1.54 with sigma of 0.01
 C85-C84 = C86-C84 = C86-C87
 1.54 with sigma of 0.01
 C68-C67 = C69-C68 = C70-C69 = C71-C70 = C60-C50 = C60-C61 = C66-C50 = C67-C66
 = C62-C61 = C62-C63 = C64-C63 = C36-C27 = C37-C36 = C38-C37 = C39-C38 = C40-
 C39 = C2-C3 = C2-C1 = C4-C3 = C31-C30 = C32-C31 = C33-C32 = C33-C34 = C35-C34 =
  C86-C84 = C85-C84 = C86-C87
 1.54 with sigma of 0.01
 Se2-N3 = Se2D-N3D
 1.8 with sigma of 0.01
 C2A-C1A = C3A-C4A = C2A-C3A
 1.54 with sigma of 0.01
 C69B-C66B = C70B-C69B
 1.54 with sigma of 0.01
 C65-C113
 1.54 with sigma of 0.01
 C35C-C37C
 2.5 with sigma of 0.02
 C38C-C36C
 2.5 with sigma of 0.02
 C87-C84
 2.5 with sigma of 0.02
 C30B-C35B
 2.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C09F \\sim C09Q \\sim C27C \\sim C30C \\sim C31C \\sim C32C \\sim C33C \\sim
C34C \\sim C35C \\sim C36C \\sim C37C \\sim C38C: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
C30B \\sim C31B \\sim C32B \\sim C33B \\sim C34B \\sim C35B \\sim C36B \\sim
C37B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 1.7A
O1 \\sim C1 \\sim C2 \\sim C3 \\sim C4: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
O2 \\sim C84 \\sim C85 \\sim C86 \\sim C87: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
C30 \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim
C38 \\sim C39 \\sim C40: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C66 \\sim C67 \\sim C68 \\sim
C69 \\sim C70 \\sim C71: within 1.7A with sigma of 0.02 and sigma for terminal
atoms of 0.04 within 1.7A
O1A \\sim C1A \\sim C2A \\sim C3A \\sim C4A: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
Uanis(O2A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C79A) \\sim Ueq, Uanis(C81A)
\\sim Ueq, Uanis(C82A) \\sim Ueq, Uanis(C77A) \\sim Ueq, Uanis(C78A) \\sim Ueq,
Uanis(C07M) \\sim Ueq, Uanis(Se3A) \\sim Ueq, Uanis(C72A) \\sim Ueq,
Uanis(C71A) \\sim Ueq, Uanis(C73A) \\sim Ueq, Uanis(C74A) \\sim Ueq, Uanis(N6A)
\\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(C75A) \\sim Ueq, Uanis(C76A) \\sim Ueq,
Uanis(Se3E) \\sim Ueq, Uanis(N6E) \\sim Ueq, Uanis(N5E) \\sim Ueq, Uanis(C119)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C95) \\sim Ueq,
Uanis(C65) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C70A)
\\sim Ueq, Uanis(C69A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C30C) \\sim Ueq, Uanis(C27C) \\sim Ueq, Uanis(C09F) \\sim Ueq,
Uanis(C35C) \\sim Ueq, Uanis(C09Q) \\sim Ueq, Uanis(C32C) \\sim Ueq,
Uanis(C31C) \\sim Ueq, Uanis(C36C) \\sim Ueq, Uanis(C37C) \\sim Ueq,
Uanis(C33C) \\sim Ueq, Uanis(C34C) \\sim Ueq, Uanis(C38C) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31A) \\sim Ueq, Uanis(C34A) \\sim Ueq, Uanis(C32A) \\sim Ueq,
Uanis(C35A) \\sim Ueq, Uanis(C33A) \\sim Ueq, Uanis(C39A) \\sim Ueq,
Uanis(C62A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(C64A) \\sim Ueq, Uanis(C81)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35B) \\sim Ueq, Uanis(C36B) \\sim Ueq, Uanis(C31B) \\sim Ueq,
Uanis(C30B) \\sim Ueq, Uanis(C32B) \\sim Ueq, Uanis(C33B) \\sim Ueq,
Uanis(C37B) \\sim Ueq, Uanis(C34B) \\sim Ueq, Uanis(C79B) \\sim Ueq,
Uanis(C80B) \\sim Ueq, Uanis(C81B) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C62) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C34) \\sim Ueq,
Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C35)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C32) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C64) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C70) \\sim Ueq,
Uanis(C84) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(O2)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(O1) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(C1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim Ueq, : with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(O1A) \\sim Ueq, Uanis(C4A) \\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5C) \\sim Ueq, Uanis(N6C) \\sim Ueq, Uanis(N1C) \\sim Ueq, Uanis(N2C)
\\sim Ueq, Uanis(N3C) \\sim Ueq, Uanis(N4C) \\sim Ueq, Uanis(N1G) \\sim Ueq,
Uanis(N2G) \\sim Ueq, Uanis(N3G) \\sim Ueq, Uanis(N4G) \\sim Ueq, Uanis(N1)
\\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq,
Uanis(N5) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(N1D) \\sim Ueq, Uanis(N2D)
\\sim Ueq, Uanis(N3D) \\sim Ueq, Uanis(N4D) \\sim Ueq, Uanis(N5D) \\sim Ueq,
Uanis(N6D) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(N3A)
\\sim Ueq, Uanis(N4A) \\sim Ueq, Uanis(N5A) \\sim Ueq, Uanis(N6A) \\sim Ueq,
Uanis(N1E) \\sim Ueq, Uanis(N2E) \\sim Ueq, Uanis(N3E) \\sim Ueq, Uanis(N4E)
\\sim Ueq, Uanis(N5E) \\sim Ueq, Uanis(N6E) \\sim Ueq, Uanis(N1B) \\sim Ueq,
Uanis(N2B) \\sim Ueq, Uanis(N3B) \\sim Ueq, Uanis(N4B) \\sim Ueq, Uanis(N5B)
\\sim Ueq, Uanis(N6B) \\sim Ueq, Uanis(N1F) \\sim Ueq, Uanis(N2F) \\sim Ueq,
Uanis(N3F) \\sim Ueq, Uanis(N4F) \\sim Ueq, Uanis(N5F) \\sim Ueq, Uanis(N6F)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84C) \\sim Ueq, Uanis(C83C) \\sim Ueq, Uanis(C82C) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(Se1D)=Sof(N1D)=Sof(N2D)=1-FVAR(1)
 Sof(Se1)=Sof(N1)=Sof(N2)=FVAR(1)
 Sof(Se2D)=Sof(N3D)=Sof(N4D)=1-FVAR(2)
 Sof(Se2)=Sof(N3)=Sof(N4)=FVAR(2)
 Sof(Se1G)=Sof(N1G)=Sof(N2G)=1-FVAR(3)
 Sof(Se1C)=Sof(N1C)=Sof(N2C)=FVAR(3)
 Sof(Se2E)=Sof(N3E)=Sof(N4E)=1-FVAR(4)
 Sof(Se2A)=Sof(N3A)=Sof(N4A)=FVAR(4)
 Sof(Se2F)=Sof(N3F)=Sof(N4F)=1-FVAR(5)
 Sof(Se2B)=Sof(N3B)=Sof(N4B)=FVAR(5)
 Sof(Se2G)=Sof(N3G)=Sof(N4G)=1-FVAR(6)
 Sof(Se2C)=Sof(N3C)=Sof(N4C)=FVAR(6)
 Sof(Se3F)=Sof(N5F)=Sof(N6F)=1-FVAR(7)
 Sof(Se3B)=Sof(N5B)=Sof(N6B)=FVAR(7)
 Sof(Se1F)=Sof(N1F)=Sof(N2F)=1-FVAR(8)
 Sof(Se1B)=Sof(N1B)=Sof(N2B)=FVAR(8)
 Sof(H74)=Sof(Se3D)=Sof(N5D)=Sof(N6D)=1-FVAR(9)
 Sof(Se3)=Sof(N5)=Sof(N6)=FVAR(9)
 Sof(Se3E)=Sof(N5E)=Sof(N6E)=Sof(C0)=Sof(C07M)=Sof(C93)=Sof(C94)=Sof(H94)=
 Sof(C95)=Sof(H95)=Sof(C119)=1-FVAR(10)
 Sof(Se3A)=Sof(N5A)=Sof(N6A)=Sof(C71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=
 Sof(C74A)=Sof(C75A)=Sof(C76A)=FVAR(10)
 Sof(Se1E)=Sof(N1E)=Sof(N2E)=1-FVAR(11)
 Sof(Se1A)=Sof(N1A)=Sof(N2A)=FVAR(11)
5.a Ternary CH refined with riding coordinates:
 C3C(H3C), C82C(H82C), C88(H88), C90(H90), C89(H89), C92(H92), C91(H91),
 C74(H74), C84(H84), C3A(H3A), C3B(H3B), C79B(H79B)
5.b Secondary CH2 refined with riding coordinates:
 C2C(H2CA,H2CB), C09F(H09A,H09B), C09Q(H09C,H09D), C31C(H31C,H31D), C32C(H32C,
 H32D), C33C(H33C,H33D), C35C(H35D,H35E), C36C(H36C,H36D), C37C(H37C,H37D),
 C58C(H58A,H58B), C59C(H59C,H59D), C60C(H60C,H60D), C61C(H61C,H61D), C62C(H62C,
 H62D), C64C(H64D,H64E), C65C(H65C,H65D), C66C(H66C,H66D), C67C(H67C,H67D),
 C68C(H68C,H68D), C2(H2A,H2B), C30(H30C,H30D), C31(H31E,H31F), C32(H32E,H32F),
 C33(H33E,H33F), C34(H34C,H34D), C36(H36E,H36F), C37(H37E,H37F), C38(H38F,H38G),
  C39(H39A,H39B), C60(H60E,H60F), C61(H61E,H61F), C62(H62E,H62F), C63(H63F,
 H63G), C66(H66E,H66F), C67(H67E,H67F), C68(H68E,H68F), C69(H69F,H69G),
 C70(H70D,H70E), C2A(H2AA,H2AB), C30A(H30A,H30B), C31A(H31A,H31B), C32A(H32A,
 H32B), C33A(H33A,H33B), C34A(H34A,H34B), C36A(H36A,H36B), C37A(H37A,H37B),
 C38A(H38A,H38B), C59A(H59A,H59B), C60A(H60A,H60B), C61A(H61A,H61B), C62A(H62A,
 H62B), C63A(H63A,H63B), C65A(H65A,H65B), C66A(H66A,H66B), C67A(H67A,H67B),
 C68A(H68A,H68B), C69A(H69A,H69B), C2B(H2BA,H2BB), C31B(H31G,H31H), C32B(H32G,
 H32H), C33B(H33G,H33H), C36B(H36G,H36H), C57B(H57A,H57B), C58B(H58C,H58D),
 C59B(H59E,H59F), C60B(H60G,H60H), C61B(H61G,H61H), C63B(H63H,H63I), C64B(H64F,
 H64G), C65B(H65E,H65F), C66B(H66G,H66H), C69B(H69H,H69I)
5.c Aromatic/amide H refined with riding coordinates:
 C6C(H6C), C7C(H7C), C9C(H9C), C10C(H10C), C15C(H15C), C16C(H16C), C18C(H18C),
 C19C(H19C), C22C(H22C), C23C(H23C), C25C(H25C), C29C(H29C), C40C(H40C),
 C41C(H41C), C46C(H46C), C47C(H47C), C50C(H50C), C51C(H51C), C53C(H53C),
 C57C(H57C), C72C(H72C), C73C(H73C), C77C(H77C), C78C(H78C), C80C(H80C),
 C81C(H81C), C6(H6), C7(H7), C9(H9), C10(H10), C13(H13), C14(H14), C18(H18),
 C19(H19), C22(H22), C23(H23), C25(H25), C29(H29), C43(H43), C44(H44), C48(H48),
  C52(H52), C54(H54), C55(H55), C58(H58), C59(H59), C76(H76), C77(H77),
 C79(H79), C80(H80), C82(H82), C83(H83), C6A(H6A), C7A(H7A), C9A(H9A),
 C10A(H10A), C12A(H12A), C13A(H13A), C18A(H18A), C19A(H19A), C22A(H22A),
 C23A(H23A), C25A(H25A), C29A(H29A), C96(H96), C42A(H42A), C47A(H47A),
 C48A(H48A), C51A(H51A), C53A(H53A), C54A(H54A), C56A(H56A), C78A(H78A),
 C79A(H79A), C81A(H81A), C82A(H82A), C72A(H72A), C73A(H73A), C94(H94), C95(H95),
  C6B(H6B), C7B(H7B), C9B(H9B), C10B(H10B), C15B(H15B), C16B(H16B), C18B(H18B),
 C21B(H21B), C22B(H22B), C24B(H24B), C25B(H25B), C27B(H27B), C42B(H42B),
 C43B(H43B), C45B(H45B), C48B(H48B), C49B(H49B), C51B(H51B), C52B(H52B),
 C54B(H54B), C71B(H71D), C72B(H72B), C74B(H74B), C75B(H75B), C77B(H77B),
 C78B(H78B)
5.d Idealised Me refined as rotating group:
 C1C(H1CA,H1CB,H1CC), C4C(H4CA,H4CB,H4CC), C38C(H38C,H38D,H38E), C63C(H63C,
 H63D,H63E), C69C(H69C,H69D,H69E), C83C(H83A,H83B,H83C), C84C(H84A,H84B,H84C),
 C4(H4A,H4B,H4C), C35(H35F,H35G,H35H), C71(H71A,H71B,H71C), C85(H85A,H85B,H85C),
  C87(H87A,H87B,H87C), C1A(H1AA,H1AB,H1AC), C4A(H4AA,H4AB,H4AC), C35A(H35A,H35B,
 H35C), C64A(H64A,H64B,H64C), C70A(H70A,H70B,H70C), C1B(H1BA,H1BB,H1BC),
 C4B(H4BA,H4BB,H4BC), C62B(H62G,H62H,H62I), C80B(H80A,H80B,H80D), C81B(H81B,
 H81D,H81E), C70B(H70F,H70G,H70H), C113(H11A,H11B,H11C)
;
_shelx_res_checksum              65948
_shelx_hkl_checksum              9854
_shelx_fab_checksum              1811
_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 3.694
_oxdiff_exptl_absorpt_empirical_full_min 0.358