Thermochromism and piezochromism of an atomically precise high-nuclearity silver sulfide nanocluster.
Sun, Qiao-Qiao; Li, Qian; Li, Hai-Yang; Zhang, Miao-Miao; Sun, Meng-En; Li, Si; Quan, Zewei; Zang, Shuang-Quan; Chemical communications (Cambridge, England) 57 (2021) 2372–2375; doi:10.1039/d0cc07085h

data_7127869
_publ_section_title
;
 Thermochromism and piezochromism of an atomically precise high-nuclearity
 silver sulfide nanocluster.
;
_journal_issue                   19
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2372
_journal_page_last               2375
_journal_paper_doi               10.1039/d0cc07085h
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C378 H300 Ag50 F36 P12 S43, 4(C5 H10 N2 O)'
_chemical_formula_sum            'C398 H340 Ag50 F36 N8 O4 P12 S43'
_chemical_formula_weight         13126.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-04-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-05-02 deposited with the CCDC.	2021-01-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.3490(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   30.0586(2)
_cell_length_b                   24.3044(2)
_cell_length_c                   33.3509(2)
_cell_measurement_reflns_used    60760
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8320
_cell_measurement_theta_min      2.6860
_cell_volume                     24258.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_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      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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    -83.00 -56.00   0.25    0.25    --    0.00 -38.00-150.00  108
  2  \w    -12.00  41.00   0.25    0.25    --    0.00  82.00 120.00  212
  3  \w    -40.00  17.00   0.25    0.25    --    0.00 -38.00  30.00  228
  4  \w    -72.00 -47.00   0.25    0.25    --    0.00 -38.00  30.00  100
  5  \w    -89.00  12.00   0.25    0.25    --    0.00 -38.00 -60.00  404
  6  \w     67.00 115.00   0.25    2.00    --   95.20 -15.00 -30.00  192
  7  \w     11.00  48.00   0.25    2.00    --   95.20 -15.00 -30.00  148
  8  \w     65.00 104.00   0.25    2.00    --   95.20 -45.00 -30.00  156
  9  \w     68.00  99.00   0.25    2.00    --   95.20  77.00   0.00  124
 10  \w      6.00 115.00   0.25    2.00    --   95.20 -30.00 -30.00  436
 11  \w    128.00 178.00   0.25    2.00    --   95.20  77.00   0.00  200
 12  \w      7.00 127.00   0.25    2.00    --   95.20 -82.00 -60.00  480
 13  \w      7.00  54.00   0.25    2.00    --   95.20 -61.00-120.00  188
 14  \w     21.00  49.00   0.25    2.00    --   95.20 -45.00 -30.00  112
 15  \w     86.00 173.00   0.25    2.00    --   95.20  77.00 -60.00  348
;
_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      0.0182582000
_diffrn_orient_matrix_UB_12      0.0592396000
_diffrn_orient_matrix_UB_13      0.0009447000
_diffrn_orient_matrix_UB_21      0.0064313000
_diffrn_orient_matrix_UB_22      -0.0021547000
_diffrn_orient_matrix_UB_23      0.0463584000
_diffrn_orient_matrix_UB_31      0.0476851000
_diffrn_orient_matrix_UB_32      -0.0224302000
_diffrn_orient_matrix_UB_33      -0.0019480000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            141346
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.499
_diffrn_reflns_theta_max         66.499
_diffrn_reflns_theta_min         2.342
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    18.359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.797
_exptl_crystal_description       needle
_exptl_crystal_F_000             12716
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.191
_refine_diff_density_min         -2.828
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2923
_refine_ls_number_reflns         42631
_refine_ls_number_restraints     812
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0667
_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^)+(0.0915P)^2^+171.4847P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1780
_refine_ls_wR_factor_ref         0.1869
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34584
_reflns_number_total             42631
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07085h2.cif
_cod_data_source_block           20190823d5_2_150_00-1
_cod_depositor_comments
'Adding full bibliography for 7127868--7127870.cif.'
_cod_database_code               7127869
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.261
_shelx_estimated_absorpt_t_min   0.217
_reflns_odcompleteness_completeness 97.14
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.04
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C89-C29 = C89-C2AA
 1.39 with sigma of 0.01
 C93-C90 = C93-C075 = C40-C075 = C80-C40 = C80-C67 = C90-C67
 1.39 with sigma of 0.01
 C71-C66 = C69-C66 = C69-C63 = C63-C4AA = C60-C4AA = C71-C60
 1.39 with sigma of 0.01
 C06O-C05T = C06X-C05T = C06X-C06R = C07B-C06R = C07O-C07B = C07O-C06O
 1.39 with sigma of 0.01
 C5AA-C067 = C5AA-C33 = C42-C33 = C42-C032
 1.39 with sigma of 0.01
 C0AA-C082 = C082-C04W = C0AA-C07F = C07F-C06U = C06U-C06L
 1.39 with sigma of 0.01
 C65-C64 = C65-C24 = C7AA-C04J = C8AA-C04J = C9AA-C8AA = C24-C1BA = C7AA-C70 =
 C64-C0BA = C9AA-C01X = C1BA-C01X = C0BA-C01X = C70-C01X
 1.39 with sigma of 0.01
 C39-C02O
 1.39 with sigma of 0.01
 N16-C19
 1.45 with sigma of 0.02
 N43-C76
 1.45 with sigma of 0.02
 N43-C2BA = N43-C12 = C56-C2BA = N16-C56 = N16-C12
 1.45 with sigma of 0.01
 O5-C12
 1.2 with sigma of 0.01
 C17-N4BA = C7-N4BA = C7-N1 = C3BA-N1 = C17-C3BA
 1.45 with sigma of 0.01
 O0AA-C7
 1.2 with sigma of 0.02
 N4BA-C4 = N1-C15
 1.45 with sigma of 0.01
3. Restrained planarity
 C40, C67, C075, C80, C90, C93
 with sigma of 0.1
 F17, C03K, C04O, C36, C58, C62, C74
 with sigma of 0.1
 C05C, C05L, C07M, C30, C54, C065
 with sigma of 0.1
 C05T, C06O, C06R, C06X, C07B, C07O
 with sigma of 0.1
 F19, C03K, C04O, C06Q, C06S, C07R, C084
 with sigma of 0.1
 C02O, C5, C23, C27, C35, C39
 with sigma of 0.1
4. Rigid bond restraints
 F16, C076
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C5AA, C067
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
P6 \\sim C4AA \\sim C60 \\sim C63 \\sim C66 \\sim C69 \\sim C71: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.01
P1 \\sim C0AA \\sim C04W \\sim C06L \\sim C06U \\sim C07F \\sim C082: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.01
C2BA \\sim O5 \\sim C12 \\sim N16 \\sim N43 \\sim C56 \\sim C76 \\sim C19:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
O0AA \\sim N1 \\sim C3BA \\sim C7 \\sim C15 \\sim C17 \\sim N4BA \\sim C4:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag0A) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Ag5A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(F19) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F14) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5AA) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(F20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C076) \\sim Ueq, Uanis(C07K) \\sim Ueq, Uanis(C06F) \\sim Ueq,
Uanis(C05Z) \\sim Ueq, Uanis(F16) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F19) \\sim Ueq, Uanis(C084) \\sim Ueq, Uanis(C06S) \\sim Ueq, Uanis(C06Q)
\\sim Ueq, Uanis(F17) \\sim Ueq: with sigma of 0.02 and sigma for terminal
atoms of 0.04
Uanis(C90) \\sim Ueq, Uanis(C065) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C05C)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq, Uanis(C07O) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C06R) \\sim Ueq, Uanis(C07B) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C4AA) \\sim Ueq, Uanis(C06X) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C06O)
\\sim Ueq, Uanis(C05T) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C43) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C04O) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C03K) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C06Q) \\sim Ueq, Uanis(C36) \\sim Ueq,
Uanis(C084) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C07R) \\sim Ueq, Uanis(C06S)
\\sim Ueq, Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(Ag3C) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15)
\\sim Ueq, Uanis(C03X) \\sim Ueq, Uanis(C05B) \\sim Ueq, Uanis(C05F) \\sim Ueq,
Uanis(C05K) \\sim Ueq, Uanis(C05N) \\sim Ueq, Uanis(C05R) \\sim Ueq,
Uanis(C05X) \\sim Ueq, Uanis(C06A) \\sim Ueq, Uanis(C06D) \\sim Ueq,
Uanis(C06N) \\sim Ueq, Uanis(C06Z) \\sim Ueq, Uanis(C062) \\sim Ueq,
Uanis(C063) \\sim Ueq, Uanis(C066) \\sim Ueq, Uanis(C068) \\sim Ueq,
Uanis(C077) \\sim Ueq, Uanis(C082) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq, Uanis(C1BA) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(F21) \\sim Ueq, Uanis(F9) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(C05J) \\sim Ueq, Uanis(C06K) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C067) \\sim Ueq, Uanis(C05I) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F9) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F16) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(C2BA) \\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N16)
\\sim Ueq, Uanis(N43) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C56) \\sim Ueq,
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N1) \\sim Ueq, Uanis(N4BA) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C3BA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O0AA) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C3BA) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(N4BA) \\sim Ueq,
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Ag4A) = Uanis(Ag4B)
Uanis(Ag35) = Uanis(Ag19)
6. Others
 Sof(Ag2B)=0.9*(1-FVAR(2))
 Sof(Ag2A)=0.9*FVAR(2)
 Sof(Ag1B)=1-FVAR(2)
 Sof(Ag1A)=FVAR(2)
 Sof(Ag1)=1-FVAR(3)
 Sof(Ag20)=FVAR(3)
 Sof(Ag3B)=0.9*(1-FVAR(5))
 Sof(Ag3A)=0.9*FVAR(5)
 Sof(Ag4B)=1-FVAR(5)
 Sof(Ag4A)=FVAR(5)
 Sof(Ag35)=1-FVAR(6)
 Sof(Ag19)=FVAR(6)
 Sof(Ag0A)=Sof(Ag5A)=1-FVAR(7)
 Sof(Ag7)=Sof(Ag23)=FVAR(7)
 Sof(F19)=Sof(C06Q)=Sof(H06Q)=Sof(C06S)=Sof(H06S)=Sof(C07R)=Sof(C73)=Sof(H73)=
 Sof(C78)=Sof(C084)=Sof(H084)=1-FVAR(8)
 Sof(F17)=Sof(C03K)=Sof(C04O)=Sof(H04O)=Sof(C36)=Sof(H36)=Sof(C58)=Sof(H58)=
 Sof(C62)=Sof(H62)=Sof(C74)=FVAR(8)
 Sof(C1AA)=Sof(H1AA)=Sof(C2AA)=Sof(H2AA)=Sof(C3AA)=Sof(H3AA)=Sof(C29)=Sof(H29)=
 Sof(C89)=Sof(H89)=1-FVAR(9)
 Sof(C06T)=Sof(H06T)=Sof(C06W)=Sof(H06W)=Sof(C07E)=Sof(H07E)=Sof(C07G)=
 Sof(H07G)=Sof(C059)=Sof(H059)=FVAR(9)
 Sof(P6)=Sof(C40)=Sof(H40)=Sof(H04V)=Sof(H04W)=Sof(C67)=Sof(C69)=Sof(H69)=
 Sof(C63)=Sof(H63)=Sof(C4AA)=Sof(C60)=Sof(H60)=Sof(C71)=Sof(H71)=Sof(C66)=
 Sof(H66)=Sof(C075)=Sof(H075)=Sof(C80)=Sof(H80)=Sof(C90)=Sof(H90)=Sof(C93)=
 Sof(H93)=1-FVAR(10)
 Sof(P7)=Sof(C05C)=Sof(H05C)=Sof(C05L)=Sof(C05T)=Sof(C06O)=Sof(H06O)=Sof(C06R)=
 Sof(H06R)=Sof(C06X)=Sof(H06X)=Sof(C07B)=Sof(H07B)=Sof(C07M)=Sof(H07M)=
 Sof(C07O)=Sof(H07O)=Sof(C30)=Sof(H30)=Sof(H04M)=Sof(H04U)=Sof(C54)=Sof(H54)=
 Sof(C065)=Sof(H065)=FVAR(10)
 Sof(F20)=Sof(C5AA)=Sof(H05E)=Sof(C33)=Sof(H33)=Sof(C42)=Sof(H42)=Sof(C067)=
 Sof(H067)=1-FVAR(11)
 Sof(F15)=Sof(H05I)=Sof(C06A)=Sof(H06A)=Sof(C06Y)=Sof(H06Y)=Sof(C077)=Sof(C95)=
 Sof(H95)=FVAR(11)
 Sof(C6AA)=Sof(H6AA)=Sof(C11)=Sof(H11)=Sof(C5BA)=Sof(H5BA)=Sof(C43)=Sof(H43)=
 Sof(C48)=Sof(H48)=1-FVAR(12)
 Sof(C5)=Sof(H5)=Sof(C23)=Sof(H23)=Sof(C27)=Sof(H27)=Sof(C35)=Sof(H35)=
 Sof(C39)=Sof(H39)=FVAR(12)
 Sof(F21)=Sof(C1BA)=Sof(H1BA)=Sof(C24)=Sof(H24)=Sof(C65)=Sof(C64)=Sof(H64)=
 Sof(C0BA)=Sof(H0BA)=1-FVAR(13)
 Sof(F11)=Sof(C04J)=Sof(C7AA)=Sof(H7AA)=Sof(C8AA)=Sof(H8AA)=Sof(C9AA)=
 Sof(H9AA)=Sof(C70)=Sof(H70)=FVAR(13)
 Fixed Sof: Ag2C(0.1) Ag3C(0.1) S15(0.5)
7.a Riding coordinates:
 C4(H4A,H4B,H4C), C15(H15A,H15B,H15C)
7.b Secondary CH2 refined with riding coordinates:
 C03G(H03A,H03E), C04H(H04B,H04E), C04M(H04H,H04J), C05E(H05A,H05D), C024(H02C,
 H02G), C031(H03G,H03K), C048(H04K,H04L), C049(H04V,H04W), C049(H04M,H04U),
 C056(H05L,H05O), C56(H56A,H56B), C2BA(H2BA,H2BB), C3BA(H3BA,H3BB), C17(H17A,
 H17B)
7.c Aromatic/amide H refined with riding coordinates:
 C0AA(H0AA), C1AA(H1AA), C1BA(H1BA), C24(H24), C64(H64), C0BA(H0BA),
 C02A(H02A), C2AA(H2AA), C02B(H02B), C02D(H02D), C02E(H02E), C02F(H02F),
 C02H(H02H), C02K(H02K), C02N(H02N), C02P(H02P), C02T(H02T), C02V(H02V),
 C02W(H02W), C02Y(H02Y), C3AA(H3AA), C03B(H03B), C03C(H03C), C03D(H03D),
 C03F(H03F), C03H(H03H), C03I(H03I), C03J(H03J), C03L(H03L), C03M(H03M),
 C03N(H03N), C03O(H03O), C03Q(H03Q), C03R(H03R), C03S(H03S), C03T(H03T),
 C03U(H03U), C03V(H03V), C03W(H03W), C03X(H03X), C03Y(H03Y), C04A(H04A),
 C04C(H04C), C04D(H04D), C04F(H04F), C04G(H04G), C04I(H04I), C04N(H04N),
 C04O(H04O), C04P(H04P), C04Q(H04Q), C04R(H04R), C04S(H04S), C04T(H04T),
 C04X(H04X), C04Y(H04Y), C04Z(H04Z), C5(H5), C05B(H05B), C05C(H05C), C05F(H05F),
  C05G(H05G), C05H(H05H), C05I(H05E), C05I(H05I), C05J(H05J), C05K(H05K),
 C05M(H05M), C05N(H05N), C05P(H05P), C05Q(H05Q), C05U(H05U), C05V(H05V),
 C05X(H05X), C05Z(H05Z), C06A(H06A), C6AA(H6AA), C06B(H06B), C06D(H06D),
 C06F(H06F), C06K(H06K), C06L(H06L), C06N(H06N), C06O(H06O), C06Q(H06Q),
 C06R(H06R), C06S(H06S), C06T(H06T), C06U(H06U), C06W(H06W), C06X(H06X),
 C06Y(H06Y), C06Z(H06Z), C7AA(H7AA), C07B(H07B), C07E(H07E), C07F(H07F),
 C07G(H07G), C07K(H07K), C07M(H07M), C07O(H07O), C8AA(H8AA), C9AA(H9AA),
 C11(H11), C5BA(H5BA), C23(H23), C023(H023), C27(H27), C028(H028), C29(H29),
 C30(H30), C030(H030), C033(H033), C33(H33), C35(H35), C036(H036), C36(H36),
 C037(H037), C39(H39), C40(H40), C040(H040), C041(H041), C042(H042), C42(H42),
 C43(H43), C044(H044), C045(H045), C047(H047), C48(H48), C050(H050), C051(H051),
  C052(H052), C053(H053), C054(H054), C54(H54), C057(H057), C058(H058),
 C58(H58), C059(H059), C060(H060), C061(H061), C062(H062), C62(H62), C063(H063),
  C064(H064), C065(H065), C066(H066), C067(H067), C068(H068), C69(H69),
 C63(H63), C60(H60), C71(H71), C66(H66), C70(H70), C73(H73), C075(H075),
 C80(H80), C082(H082), C084(H084), C89(H89), C90(H90), C93(H93), C95(H95)
7.d Fitted hexagon refined as free rotating group:
 C01X(C1BA,C24,C65,C64,C0BA), C69(C63,C4AA,C60,C71,C66)
7.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C76(H76A,H76B,H76C)
;
_shelx_res_checksum              44371
_shelx_hkl_checksum              1924
_shelx_fab_checksum              30730
_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 2.380
_oxdiff_exptl_absorpt_empirical_full_min 0.638