TADF-emitting copper(i) and silver(i) complexes featuring intra-ligand charge transfer based on a donor–acceptor–donor ligand
Wang, Xinwei; Li, Weijun; Li, Xiao; Hou, Chenlu; Wei, Sanyue; Lei, Wenxin; Chen, Xu-Lin; New Journal of Chemistry 49 (2025) 755–760; doi:10.1039/D4NJ04193C

data_1573392
_publ_section_title
;
 TADF-emitting copper(i) and silver(i) complexes featuring intra-ligand
 charge transfer based on a donor--acceptor--donor ligand
;
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              755
_journal_page_last               760
_journal_paper_doi               10.1039/D4NJ04193C
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         '1(C81 H66 Ag N4 O P2), B F4, 1(C4 H10 O)'
_chemical_formula_sum            'C85 H76 Ag B F4 N4 O2 P2'
_chemical_formula_weight         1442.12
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2024-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2024-12-01 deposited with the CCDC.	2024-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                77.9013(10)
_cell_angle_beta                 78.6755(10)
_cell_angle_gamma                89.8003(9)
_cell_formula_units_Z            8
_cell_length_a                   19.2498(2)
_cell_length_b                   25.6897(3)
_cell_length_c                   31.4864(4)
_cell_measurement_reflns_used    86790
_cell_measurement_temperature    113(20)
_cell_measurement_theta_max      75.8140
_cell_measurement_theta_min      1.8340
_cell_volume                     14916.9(3)
_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  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      113(20)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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    -68.00  25.00   0.50    0.16    --  -45.61  77.00-120.00  186
  2  \w    -62.00  27.00   0.50    0.16    --  -45.61  57.00   0.00  178
  3  \w    -67.00 -31.00   0.50    0.66    -- -104.50  61.00  60.00   72
  4  \w    -62.00 -31.00   0.50    0.66    -- -104.50  61.00-120.00   62
  5  \w    -68.00 -43.00   0.50    0.66    -- -104.50  61.00 -90.00   50
  6  \w    -62.00  27.00   0.50    0.16    --  -45.61  57.00 150.00  178
  7  \w    -68.00 -37.00   0.50    0.66    -- -104.50  61.00 150.00   62
  8  \w   -107.00 -36.00   0.50    0.66    -- -104.50 111.00  67.16  142
  9  \w    -92.00 -35.00   0.50    0.66    -- -104.50 125.00 150.00  114
 10  \w   -121.00 -70.00   0.50    0.66    -- -104.50 139.00 141.29  102
 11  \w   -100.00 -73.00   0.50    0.66    -- -104.50 114.00 134.00   54
 12  \w    -77.00 -43.00   0.50    0.16    --  -45.61 114.00 134.00   68
 13  \w   -109.00 -34.00   0.50    0.66    -- -104.50 125.00  30.00  150
 14  \w    -73.00 -38.00   0.50    0.66    -- -104.50 125.00 -60.00   70
 15  \w   -170.00 -90.00   0.50    0.66    -- -104.50 -30.00 120.00  160
 16  \w   -115.00 -90.00   0.50    0.16    --  -45.61 -77.00  30.00   50
 17  \w    -58.00 -31.00   0.50    0.16    --  -45.61 -77.00  30.00   54
 18  \w   -173.00 -89.00   0.50    0.66    -- -104.50 -30.00-120.00  168
 19  \w   -155.00-129.00   0.50    0.66    -- -104.50 -61.00   0.00   52
 20  \w   -119.00 -87.00   0.50    0.66    -- -104.50 -61.00   0.00   64
 21  \w   -159.00 -94.00   0.50    0.66    -- -104.50-114.00  43.00  130
 22  \w     50.00  79.00   0.50    0.16    --   45.61-114.00  43.00   58
 23  \w     49.00 112.00   0.50    0.66    --  105.07-125.00 -30.00  126
 24  \w     51.00 111.00   0.50    0.66    --  105.07-125.00   0.00  120
 25  \w     54.00 108.00   0.50    0.66    --  105.07-114.00  43.00  108
 26  \w     42.00 103.00   0.50    0.66    --  105.07 -95.00  90.00  122
 27  \w     66.00 100.00   0.50    0.66    --  105.07 -95.00 -30.00   68
 28  \w     35.00 112.00   0.50    0.66    --  105.07-125.00 -60.00  154
 29  \w     58.00 112.00   0.50    0.66    --  105.07-125.00-180.00  108
 30  \w     74.00 101.00   0.50    0.66    --  105.07 -95.00-150.00   54
 31  \w     39.00  66.00   0.50    0.66    --  105.07 -95.00-150.00   54
 32  \w     50.00  75.00   0.50    0.66    --  105.07 -61.00   0.00   50
 33  \w     49.00  74.00   0.50    0.66    --  105.07 -61.00  90.00   50
 34  \w     46.00  74.00   0.50    0.66    --  105.07 -61.00 -90.00   56
 35  \w     50.00  79.00   0.50    0.66    --  105.07 -77.00-150.00   58
 36  \w    117.00 144.00   0.50    0.66    --  105.07 114.00 134.00   54
 37  \w    137.00 177.00   0.50    0.66    --  105.07  45.00  30.00   80
 38  \w    100.00 178.00   0.50    0.66    --  105.07  45.00  60.00  156
 39  \w    102.00 127.00   0.50    0.66    --  105.07  45.00  30.00   50
 40  \w     91.00 178.00   0.50    0.66    --  105.07  15.00 -30.00  174
 41  \w     33.00 119.00   0.50    0.16    --   45.61  38.00 -30.00  172
 42  \w     32.00 119.00   0.50    0.16    --   45.61  38.00-120.00  174
 43  \w    122.00 164.00   0.50    0.66    --  105.07  30.00-180.00   84
;
_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      -0.0480124000
_diffrn_orient_matrix_UB_12      0.0480545000
_diffrn_orient_matrix_UB_13      0.0005665000
_diffrn_orient_matrix_UB_21      -0.0045859000
_diffrn_orient_matrix_UB_22      -0.0072983000
_diffrn_orient_matrix_UB_23      0.0503139000
_diffrn_orient_matrix_UB_31      0.0659221000
_diffrn_orient_matrix_UB_32      0.0374795000
_diffrn_orient_matrix_UB_33      -0.0087487000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            187272
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         1.76
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5981
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.108
_refine_diff_density_max         2.558
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3513
_refine_ls_number_reflns         50685
_refine_ls_number_restraints     423
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+43.2221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.1939
_reflns_number_gt                45250
_reflns_number_total             50685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4nj04193c2.cif
_cod_data_source_block           agred
_cod_depositor_comments
'Adding full bibliography for 1573391--1573392.cif.'
_cod_original_cell_volume        14917.0(3)
_cod_database_code               1573392
_chemical_oxdiff_formula         CHONPAg
_reflns_odcompleteness_completeness 99.79
_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
 P7-C250 = P7-C450
 1.81 with sigma of 0.02
 B4-F13 = B4-F14 = B4-F15 = B4-F16
 1.37 with sigma of 0.02
 F13-F14 = F13-F15 = F13-F16 = F14-F15 = F14-F16 = F15-F16
 2.25 with sigma of 0.02
 C333-C334 = C335-C336
 1.54 with sigma of 0.01
 C334-C335
 2.35 with sigma of 0.01
 C326-C327
 2.35 with sigma of 0.01
 C325-C326 = C327-C328
 1.54 with sigma of 0.01
 P6-C175 = P6-C475
 1.81 with sigma of 0.02
 C329-C330 = C331-C332
 1.54 with sigma of 0.01
 C330-C331
 2.35 with sigma of 0.01
 C346-C347
 2.35 with sigma of 0.01
 C345-C346 = C347-C348
 1.54 with sigma of 0.01
 C446-C447
 2.35 with sigma of 0.01
 C445-C446 = C447-C448
 1.54 with sigma of 0.01
 C438-C439
 2.35 with sigma of 0.01
 C437-C438 = C439-C440
 1.54 with sigma of 0.01
 C338-C339
 2.35 with sigma of 0.01
 C337-C338 = C339-C340
 1.54 with sigma of 0.01
 O6-C330 = O6-C331
 1.45 with sigma of 0.01
 C329-O6 = C332-O6
 2.5 with sigma of 0.01
 C325-O5 = C328-O5
 2.5 with sigma of 0.01
 O5-C326 = O5-C327
 1.45 with sigma of 0.01
 C346-O10 = C347-O10
 1.45 with sigma of 0.01
 C345-O10 = C348-O10
 2.5 with sigma of 0.01
 C446-O10A = C447-O10A
 1.45 with sigma of 0.01
 C445-O10A = C448-O10A
 2.5 with sigma of 0.01
 C438-O8A = C439-O8A
 1.45 with sigma of 0.01
 C437-O8A = C440-O8A
 2.5 with sigma of 0.01
 C338-O8 = C339-O8
 1.45 with sigma of 0.01
 C337-O8 = C340-O8
 2.5 with sigma of 0.01
 C333-O7 = C336-O7
 2.5 with sigma of 0.01
 C334-O7 = C335-O7
 1.45 with sigma of 0.01
 F16-B4 \\sim F16A-B4
 with sigma of 0.02
 F14-B4 \\sim F14A-B4
 with sigma of 0.02
 F13-B4 \\sim F13A-B4
 with sigma of 0.02
 F15-B4 \\sim F15A-B4
 with sigma of 0.02
3. Restrained planarity
 C325, C326, C327, C328, O5
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C250) \\sim Ueq, Uanis(C251) \\sim Ueq, Uanis(C252) \\sim Ueq,
Uanis(C253) \\sim Ueq, Uanis(C254) \\sim Ueq, Uanis(C255) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C450) \\sim Ueq, Uanis(C451) \\sim Ueq, Uanis(C452) \\sim Ueq,
Uanis(C453) \\sim Ueq, Uanis(C454) \\sim Ueq, Uanis(C455) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C38) \\sim Ueq, Uanis(C23) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(F13) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F16)
\\sim Ueq, Uanis(F13A) \\sim Ueq, Uanis(F14A) \\sim Ueq, Uanis(F15A) \\sim Ueq,
Uanis(F16A) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq, Uanis(C177) \\sim Ueq,
Uanis(C178) \\sim Ueq, Uanis(C179) \\sim Ueq, Uanis(C180) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C475) \\sim Ueq, Uanis(C476) \\sim Ueq, Uanis(C477) \\sim Ueq,
Uanis(C478) \\sim Ueq, Uanis(C479) \\sim Ueq, Uanis(C480) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.01
Uanis(C329) \\sim Ueq, Uanis(C330) \\sim Ueq, Uanis(C331) \\sim Ueq,
Uanis(C332) \\sim Ueq, Uanis(O6) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C325) \\sim Ueq, Uanis(C326) \\sim Ueq, Uanis(C327) \\sim Ueq,
Uanis(C328) \\sim Ueq, Uanis(O5) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C337) \\sim Ueq, Uanis(C338) \\sim Ueq, Uanis(C339) \\sim Ueq,
Uanis(C340) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C437) \\sim Ueq, Uanis(C438)
\\sim Ueq, Uanis(C439) \\sim Ueq, Uanis(C440) \\sim Ueq, Uanis(O8A) \\sim Ueq:
with sigma of 0.02 and sigma for terminal atoms of 0.01
Uanis(C333) \\sim Ueq, Uanis(C334) \\sim Ueq, Uanis(C335) \\sim Ueq,
Uanis(C336) \\sim Ueq, Uanis(O7) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C250) = Uanis(C251) = Uanis(C252) = Uanis(C253) = Uanis(C254) =
Uanis(C255)
Uanis(C450) = Uanis(C451) = Uanis(C452) = Uanis(C453) = Uanis(C454) =
Uanis(C455)
Uanis(F13) = Uanis(F14) = Uanis(F15) = Uanis(F16) = Uanis(F13A) = Uanis(F14A) =
Uanis(F15A) = Uanis(F16A) = Uanis(B4)
Uanis(C175) = Uanis(C176) = Uanis(C177) = Uanis(C178) = Uanis(C179) =
Uanis(C180)
Uanis(C475) = Uanis(C476) = Uanis(C477) = Uanis(C478) = Uanis(C479) =
Uanis(C480)
Uanis(C325) = Uanis(C326) = Uanis(C327) = Uanis(C328) = Uanis(O5)
Uanis(C347) = Uanis(C345) = Uanis(C346) = Uanis(C348) = Uanis(O10) =
Uanis(C447) = Uanis(C445) = Uanis(C446) = Uanis(C448) = Uanis(O10A)
Uanis(C337) = Uanis(C338) = Uanis(C339) = Uanis(C340) = Uanis(O8) = Uanis(C437)
= Uanis(C438) = Uanis(C439) = Uanis(C440) = Uanis(O8A)
Uanis(C333) = Uanis(C334) = Uanis(C335) = Uanis(C336) = Uanis(O7)
5. Others
 Sof(C475)=Sof(C476)=Sof(H476)=Sof(C477)=Sof(H477)=Sof(C478)=Sof(H478)=
 Sof(C479)=Sof(H479)=Sof(C480)=Sof(H480)=1-FVAR(1)
 Sof(C175)=Sof(C176)=Sof(H176)=Sof(C177)=Sof(H177)=Sof(C178)=Sof(H178)=
 Sof(C179)=Sof(H179)=Sof(C180)=Sof(H180)=FVAR(1)
 Sof(C450)=Sof(C455)=Sof(H455)=Sof(C454)=Sof(H454)=Sof(C453)=Sof(H453)=
 Sof(C452)=Sof(H452)=Sof(C451)=Sof(H451)=1-FVAR(2)
 Sof(C250)=Sof(C255)=Sof(H255)=Sof(C254)=Sof(H254)=Sof(C253)=Sof(H253)=
 Sof(C252)=Sof(H252)=Sof(C251)=Sof(H251)=FVAR(2)
 Sof(F16A)=Sof(F14A)=Sof(F15A)=Sof(F13A)=1-FVAR(3)
 Sof(F16)=Sof(F14)=Sof(F15)=Sof(F13)=FVAR(3)
 Sof(C445)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C446)=Sof(H44D)=Sof(H44E)=
 Sof(O10A)=Sof(C447)=Sof(H44F)=Sof(H44G)=Sof(C448)=Sof(H44H)=Sof(H44I)=
 Sof(H44J)=1-FVAR(4)
 Sof(C345)=Sof(H34D)=Sof(H34E)=Sof(H34F)=Sof(C346)=Sof(H34G)=Sof(H34H)=
 Sof(C347)=Sof(H34I)=Sof(H34J)=Sof(O10)=Sof(C348)=Sof(H34K)=Sof(H34L)=Sof(H34M)=
 FVAR(4)
 Fixed Sof: C325(0.5) H32G(0.5) H32H(0.5) H32I(0.5) C326(0.5) H32J(0.5)
 H32K(0.5) C327(0.5) H32L(0.5) H32M(0.5) C328(0.5) H32N(0.5) H32O(0.5)
 H32P(0.5) C333(0.5) H33H(0.5) H33I(0.5) H33J(0.5) C334(0.5) H33K(0.5)
 H33L(0.5) C335(0.5) H33M(0.5) H33N(0.5) C336(0.5) H33O(0.5) H33P(0.5)
 H33Q(0.5) C337(0.5) H33R(0.5) H33S(0.5) H33T(0.5) C338(0.5) H33U(0.5)
 H33V(0.5) C340(0.5) H34A(0.5) H34B(0.5) H34C(0.5) O5(0.5) O7(0.5) O8(0.5)
 C339(0.5) H33W(0.5) H33X(0.5) O8A(0.5) C437(0.5) C438(0.5) H43A(0.5) H43B(0.5)
 C439(0.5) H43C(0.5) H43D(0.5) C440(0.5) H44K(0.5) H44L(0.5) H44M(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C326(H32J,H32K), C327(H32L,H32M), C330(H33A,H33B), C331(H33C,H33D), C334(H33K,
 H33L), C335(H33M,H33N), C338(H33U,H33V), C339(H33W,H33X), C346(H34G,H34H),
 C347(H34I,H34J), C446(H44D,H44E), C447(H44F,H44G), C438(H43A,H43B), C439(H43C,
 H43D)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C33(H33),
 C34(H34), C35(H35), C40(H40), C41(H41), C44(H44), C45(H45), C48(H48), C49(H49),
  C53(H53), C54(H54), C55(H55), C56(H56), C60(H60), C61(H61), C62(H62),
 C63(H63), C68(H68), C69(H69), C70(H70), C71(H71), C75(H75), C76(H76), C77(H77),
  C78(H78), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C89(H89),
 C90(H90), C91(H91), C92(H92), C93(H93), C95(H95), C96(H96), C97(H97), C98(H98),
  C99(H99), C101(H101), C102(H102), C103(H103), C104(H104), C105(H105),
 C108(H108), C109(H109), C110(H110), C114(H114), C115(H115), C116(H116),
 C121(H121), C122(H122), C127(H127), C128(H128), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C141(H141), C142(H142),
 C143(H143), C144(H144), C149(H149), C150(H150), C151(H151), C152(H152),
 C156(H156), C157(H157), C158(H158), C159(H159), C164(H164), C165(H165),
 C166(H166), C167(H167), C168(H168), C170(H170), C171(H171), C172(H172),
 C173(H173), C174(H174), C176(H176), C177(H177), C178(H178), C179(H179),
 C180(H180), C182(H182), C183(H183), C184(H184), C185(H185), C186(H186),
 C189(H189), C190(H190), C191(H191), C195(H195), C196(H196), C197(H197),
 C202(H202), C203(H203), C206(H206), C207(H207), C210(H210), C211(H211),
 C215(H215), C216(H216), C217(H217), C218(H218), C222(H222), C223(H223),
 C224(H224), C225(H225), C230(H230), C231(H231), C232(H232), C233(H233),
 C237(H237), C238(H238), C239(H239), C240(H240), C245(H245), C246(H246),
 C247(H247), C248(H248), C249(H249), C255(H255), C254(H254), C253(H253),
 C252(H252), C251(H251), C257(H257), C258(H258), C259(H259), C260(H260),
 C261(H261), C263(H263), C264(H264), C265(H265), C266(H266), C267(H267),
 C270(H270), C271(H271), C272(H272), C276(H276), C277(H277), C278(H278),
 C283(H283), C284(H284), C287(H287), C288(H288), C291(H291), C292(H292),
 C296(H296), C297(H297), C298(H298), C299(H299), C303(H303), C304(H304),
 C305(H305), C306(H306), C311(H311), C312(H312), C313(H313), C314(H314),
 C318(H318), C319(H319), C320(H320), C321(H321), C476(H476), C477(H477),
 C478(H478), C479(H479), C480(H480), C455(H455), C454(H454), C453(H453),
 C452(H452), C451(H451)
6.c Fitted hexagon refined as free rotating group:
 C175(C176,C177,C178,C179,C180), C250(C255,C254,C253,C252,C251), C475(C476,
 C477,C478,C479,C480), C450(C455,C454,C453,C452,C451)
6.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C65(H65A,H65B,H65C), C66(H66A,H66B,
 H66C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C119(H11A,H11B,H11C),
 C120(H12A,H12B,H12C), C146(H14A,H14B,H14C), C147(H14D,H14E,H14F), C161(H16A,
 H16B,H16C), C162(H16D,H16E,H16F), C200(H20A,H20B,H20C), C201(H20D,H20E,H20F),
 C227(H22A,H22B,H22C), C228(H22D,H22E,H22F), C242(H24A,H24B,H24C), C243(H24D,
 H24E,H24F), C281(H28A,H28B,H28C), C282(H28D,H28E,H28F), C308(H30A,H30B,H30C),
 C309(H30D,H30E,H30F), C323(H32A,H32B,H32C), C324(H32D,H32E,H32F), C325(H32G,
 H32H,H32I), C328(H32N,H32O,H32P), C329(H32Q,H32R,H32S), C332(H33E,H33F,H33G),
 C333(H33H,H33I,H33J), C336(H33O,H33P,H33Q), C337(H33R,H33S,H33T), C340(H34A,
 H34B,H34C), C345(H34D,H34E,H34F), C348(H34K,H34L,H34M), C445(H44A,H44B,H44C),
 C448(H44H,H44I,H44J), C440(H44K,H44L,H44M)
;
_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 1.472
_oxdiff_exptl_absorpt_empirical_full_min 0.738