Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for high-contrast <i>in vivo</i> imaging.
Jiang, Zhiyong; Ma, Xiangjun; Song, Kaixuan; Wang, Tianzhu; Dong, Mengxi; Liu, Hang; Gao, Hu; Wang, Xiaoqing; Zhao, Jing; Liu, Zhipeng; Chemical science 16 (2025) 17779–17792; doi:10.1039/d5sc03864b

data_1575543
_publ_section_title
;
 Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for
 high-contrast <i>in vivo</i> imaging.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17779
_journal_page_last               17792
_journal_paper_doi               10.1039/d5sc03864b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C84 H114 B2 F4 N6 O6'
_chemical_formula_sum            'C84 H114 B2 F4 N6 O6'
_chemical_formula_weight         1401.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2023-11-30
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.248(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0684(6)
_cell_length_b                   33.8533(15)
_cell_length_c                   17.8305(8)
_cell_measurement_reflns_used    9528
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      52.960
_cell_measurement_theta_min      2.437
_cell_volume                     7888.3(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      193.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            67769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.058
_diffrn_reflns_theta_min         2.437
_diffrn_source_current           2.86
_diffrn_source_power             0.19931339999999997
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.406
_exptl_absorpt_correction_T_max  0.7506
_exptl_absorpt_correction_T_min  0.5984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1575 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.7972.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_description       block
_exptl_crystal_F_000             3016
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         14483
_refine_ls_number_restraints     888
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0617
_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^)+(0.0500P)^2^+1.8000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1332
_refine_ls_wR_factor_ref         0.1592
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7544
_reflns_number_total             14483
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03864b2.cif
_cod_data_source_block           231123lu_gzj_0m
_cod_depositor_comments
'Adding full bibliography for 1575540--1575543.cif.'
_cod_database_code               1575543
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.960
_shelx_estimated_absorpt_t_min   0.949
_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
 O4B-C50B
 1.32 with sigma of 0.02
 O4B-C51B
 1.46 with sigma of 0.02
 O3B-C50B
 1.22 with sigma of 0.02
 O6A-C71A = O6B-C71B
 1.35 with sigma of 0.02
 O5A-C71A = O5B-C71B
 1.23 with sigma of 0.02
 O5B-O6B
 2.2 with sigma of 0.02
 O4B-O3B
 2.24 with sigma of 0.04
 C69A-C70A \\sim C69B-C70B
 with sigma of 0.02
 F1A-F2A \\sim F1B-F2B
 with sigma of 0.04
 C59A-C63A \\sim C59B-C63B
 with sigma of 0.04
 C63A-C62A \\sim C63B-C62B
 with sigma of 0.04
 F1A-N1A \\sim F1B-N1B
 with sigma of 0.04
 C70A-C71A \\sim C70B-C71B
 with sigma of 0.02
 F2A-N1A \\sim F2B-N1B
 with sigma of 0.04
 C70A-C73A \\sim C70B-C73B
 with sigma of 0.02
 F1A-N2A \\sim F1B-N2B
 with sigma of 0.04
 F2A-N2A \\sim F2B-N2B
 with sigma of 0.04
 N4A-C70A \\sim N4B-C70B
 with sigma of 0.04
 N5A-C70A \\sim N5B-C70B
 with sigma of 0.04
 N1A-N2A \\sim N1B-N2B
 with sigma of 0.04
 O6A-C70A \\sim O6B-C70B
 with sigma of 0.04
 N1A-C44 \\sim N1B-C44
 with sigma of 0.04
 O5A-C70A \\sim O5B-C70B
 with sigma of 0.04
 N1A-C46A \\sim N1B-C46B
 with sigma of 0.04
 C70A-C68A \\sim C70B-C68B
 with sigma of 0.04
 C70A-C74A \\sim C70B-C74B
 with sigma of 0.04
 N1A-C47A \\sim N1B-C47B
 with sigma of 0.04
 N1A-C49A \\sim N1B-C49B
 with sigma of 0.04
 N2A-C56A \\sim N2B-C56B
 with sigma of 0.04
 N2A-C49A \\sim N2B-C49B
 with sigma of 0.04
 N2A-C53A \\sim N2B-C53B
 with sigma of 0.04
 N2A-C54A \\sim N2B-C54B
 with sigma of 0.04
 C44-C46A \\sim C44-C46B
 with sigma of 0.04
 C45A-C48A \\sim C45B-C48B
 with sigma of 0.04
 C45A-C47A \\sim C45B-C47B
 with sigma of 0.04
 C45A-B1A \\sim C45B-B1B
 with sigma of 0.04
 C48A-C46A \\sim C48B-C46B
 with sigma of 0.04
 C48A-B1A \\sim C48B-B1B
 with sigma of 0.04
 C48A-C52A \\sim C48B-C52B
 with sigma of 0.04
 C55A-B1A \\sim C55B-B1B
 with sigma of 0.04
 C55A-C52A \\sim C55B-C52B
 with sigma of 0.04
 C55A-C53A \\sim C55B-C53B
 with sigma of 0.04
 C55A-C61A \\sim C55B-C61B
 with sigma of 0.04
 C55A-C57A \\sim C55B-C57B
 with sigma of 0.04
 C47A-C49A \\sim C47B-C49B
 with sigma of 0.04
 C56A-C58A \\sim C56B-C58B
 with sigma of 0.04
 C56A-C54A \\sim C56B-C54B
 with sigma of 0.04
 C56A-C60A \\sim C56B-C60B
 with sigma of 0.04
 C49A-C53A \\sim C49B-C53B
 with sigma of 0.04
 B1A-C52A \\sim B1B-C52B
 with sigma of 0.04
 C52A-C54A \\sim C52B-C54B
 with sigma of 0.04
 C61A-C59A \\sim C61B-C59B
 with sigma of 0.04
 C61A-C57A \\sim C61B-C57B
 with sigma of 0.04
 C58A-N3A \\sim C58B-N3B
 with sigma of 0.04
 C58A-C60A \\sim C58B-C60B
 with sigma of 0.04
 C59A-C57A \\sim C59B-C57B
 with sigma of 0.04
 C59A-C62A \\sim C59B-C62B
 with sigma of 0.04
 N3A-C60A \\sim N3B-C60B
 with sigma of 0.04
 F4A-B2A \\sim F4B-B2B
 with sigma of 0.02
 F3A-B2A \\sim F3B-B2B
 with sigma of 0.02
 N4A-C66A \\sim N4B-C66B
 with sigma of 0.02
 N4A-C69A \\sim N4B-C69B
 with sigma of 0.02
 N4A-B2A \\sim N4B-B2B
 with sigma of 0.02
 N5A-C76A \\sim N5B-C76B
 with sigma of 0.02
 N5A-C73A \\sim N5B-C73B
 with sigma of 0.02
 N5A-B2A \\sim N5B-B2B
 with sigma of 0.02
 O6A-C71A \\sim O6B-C71B
 with sigma of 0.02
 O6A-C72A \\sim O6B-C72B
 with sigma of 0.02
 C66A-C67A \\sim C66B-C67B
 with sigma of 0.02
 C76A-C77A \\sim C76B-C77B
 with sigma of 0.02
 C76A-C75A \\sim C76B-C75B
 with sigma of 0.02
 C69A-C68A \\sim C69B-C68B
 with sigma of 0.02
 C77A-C78A \\sim C77B-C78B
 with sigma of 0.02
 C77A-C82A \\sim C77B-C82B
 with sigma of 0.02
 O5A-C71A \\sim O5B-C71B
 with sigma of 0.02
 N6A-C80A \\sim N6B-C80B
 with sigma of 0.02
 N6A-C83A \\sim N6B-C83B
 with sigma of 0.02
 N6A-C84A \\sim N6B-C84B
 with sigma of 0.02
 C79A-C78A \\sim C79B-C78B
 with sigma of 0.02
 C79A-C80A \\sim C79B-C80B
 with sigma of 0.02
 C75A-C74A \\sim C75B-C74B
 with sigma of 0.02
 C80A-C81A \\sim C80B-C81B
 with sigma of 0.02
 C67A-C68A \\sim C67B-C68B
 with sigma of 0.02
 C73A-C74A \\sim C73B-C74B
 with sigma of 0.02
 C81A-C82A \\sim C81B-C82B
 with sigma of 0.02
 F4A-F3A \\sim F4B-F3B
 with sigma of 0.04
 F4A-N4A \\sim F4B-N4B
 with sigma of 0.04
 F4A-N5A \\sim F4B-N5B
 with sigma of 0.04
 F3A-N4A \\sim F3B-N4B
 with sigma of 0.04
 F3A-N5A \\sim F3B-N5B
 with sigma of 0.04
 N4A-N5A \\sim N4B-N5B
 with sigma of 0.04
 N4A-C67A \\sim N4B-C67B
 with sigma of 0.04
 N4A-C68A \\sim N4B-C68B
 with sigma of 0.04
 N5A-C77A \\sim N5B-C77B
 with sigma of 0.04
 N5A-C75A \\sim N5B-C75B
 with sigma of 0.04
 N5A-C74A \\sim N5B-C74B
 with sigma of 0.04
 O6A-O5A \\sim O6B-O5B
 with sigma of 0.04
 C64-C66A \\sim C64-C66B
 with sigma of 0.04
 C66A-C69A \\sim C66B-C69B
 with sigma of 0.04
 C66A-C68A \\sim C66B-C68B
 with sigma of 0.04
 C66A-B2A \\sim C66B-B2B
 with sigma of 0.04
 C76A-C78A \\sim C76B-C78B
 with sigma of 0.04
 C76A-C73A \\sim C76B-C73B
 with sigma of 0.04
 C76A-C82A \\sim C76B-C82B
 with sigma of 0.04
 C76A-C74A \\sim C76B-C74B
 with sigma of 0.04
 C76A-B2A \\sim C76B-B2B
 with sigma of 0.04
 C69A-C71A \\sim C69B-C71B
 with sigma of 0.04
 C69A-C67A \\sim C69B-C67B
 with sigma of 0.04
 C69A-C73A \\sim C69B-C73B
 with sigma of 0.04
 C69A-B2A \\sim C69B-B2B
 with sigma of 0.04
 C77A-C79A \\sim C77B-C79B
 with sigma of 0.04
 C77A-C75A \\sim C77B-C75B
 with sigma of 0.04
 C77A-C81A \\sim C77B-C81B
 with sigma of 0.04
 N6A-C79A \\sim N6B-C79B
 with sigma of 0.04
 N6A-C81A \\sim N6B-C81B
 with sigma of 0.04
 C79A-C81A \\sim C79B-C81B
 with sigma of 0.04
 C75A-C73A \\sim C75B-C73B
 with sigma of 0.04
 C78A-C80A \\sim C78B-C80B
 with sigma of 0.04
 C78A-C82A \\sim C78B-C82B
 with sigma of 0.04
 C80A-C82A \\sim C80B-C82B
 with sigma of 0.04
 C80A-C83A \\sim C80B-C83B
 with sigma of 0.04
 C80A-C84A \\sim C80B-C84B
 with sigma of 0.04
 C71A-C73A \\sim C71B-C73B
 with sigma of 0.04
 C71A-C72A \\sim C71B-C72B
 with sigma of 0.04
 C73A-B2A \\sim C73B-B2B
 with sigma of 0.04
 C83A-C84A \\sim C83B-C84B
 with sigma of 0.04
 C49B-C50B \\sim C49B-C50A
 with sigma of 0.02
 O4B-C50B \\sim O4A-C50A
 with sigma of 0.02
 O4B-C51B \\sim O4A-C51A
 with sigma of 0.02
 O3B-C50B \\sim O3A-C50A
 with sigma of 0.02
 C49B-O4B \\sim C49B-O4A
 with sigma of 0.04
 C49B-O3B \\sim C49B-O3A
 with sigma of 0.04
 O4B-O3B \\sim O4A-O3A
 with sigma of 0.04
 C50B-C51B \\sim C50A-C51A
 with sigma of 0.04
 C45B-C44 \\sim C45A-C44
 with sigma of 0.02
3. Restrained planarity
 O3B, O4B, C50B, C51B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
F1A \\sim F2A \\sim N1A \\sim N2A \\sim N3A \\sim C45A \\sim C46A \\sim C47A
\\sim C48A \\sim C49A \\sim C52A \\sim C53A \\sim C54A \\sim C55A \\sim C56A
\\sim C57A \\sim C58A \\sim C59A \\sim C60A \\sim C61A \\sim C62A \\sim C63A
\\sim B1A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C65 \\sim F3B \\sim F4B \\sim O5B \\sim O6B \\sim N4B \\sim N5B \\sim N6B \\sim
C66B \\sim C67B \\sim C68B \\sim C69B \\sim C70B \\sim C71B \\sim C72B \\sim
C73B \\sim C74B \\sim C75B \\sim C76B \\sim C77B \\sim C78B \\sim C79B \\sim
C80B \\sim C81B \\sim C82B \\sim C83B \\sim C84B \\sim B2B: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002 within 2A
F1B \\sim F2B \\sim N1B \\sim N2B \\sim N3B \\sim C45B \\sim C46B \\sim C47B
\\sim C48B \\sim C49B \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim C56B
\\sim C57B \\sim C58B \\sim C59B \\sim C60B \\sim C61B \\sim C62B \\sim C63B
\\sim B1B: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
F3A \\sim F4A \\sim O5A \\sim O6A \\sim N4A \\sim N5A \\sim N6A \\sim C66A
\\sim C67A \\sim C68A \\sim C69A \\sim C70A \\sim C71A \\sim C72A \\sim C73A
\\sim C74A \\sim C75A \\sim C76A \\sim C77A \\sim C78A \\sim C79A \\sim C80A
\\sim C81A \\sim C82A \\sim C83A \\sim C84A \\sim B2A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O3B \\sim O4B \\sim C50B \\sim C51B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O3A \\sim O4A \\sim C50A \\sim C51A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(F2A) \\sim Ueq, Uanis(F2B) \\sim Ueq, Uanis(F1B) \\sim Ueq, Uanis(F1A)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 O3B, O4B, C50B, C51B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H44A)=Sof(F1B)=Sof(F2B)=Sof(O3B)=Sof(O4B)=Sof(N1B)=Sof(N2B)=Sof(N3B)=
 Sof(C45B)=Sof(C46B)=Sof(H46B)=Sof(C47B)=Sof(H47B)=Sof(C48B)=Sof(C49B)=
 Sof(C50B)=Sof(C51B)=Sof(H51A)=Sof(H51B)=Sof(H51C)=Sof(C52B)=Sof(C53B)=
 Sof(H53B)=Sof(C54B)=Sof(H54B)=Sof(C55B)=Sof(C56B)=Sof(C57B)=Sof(H57B)=
 Sof(C58B)=Sof(H58B)=Sof(C59B)=Sof(C60B)=Sof(H60B)=Sof(C61B)=Sof(H61B)=
 Sof(C62B)=Sof(H62D)=Sof(H62E)=Sof(H62F)=Sof(C63B)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(B1B)=1-FVAR(1)
 Sof(H44)=Sof(F1A)=Sof(F2A)=Sof(O3A)=Sof(O4A)=Sof(N1A)=Sof(N2A)=Sof(N3A)=
 Sof(C45A)=Sof(C46A)=Sof(H46A)=Sof(C47A)=Sof(H47A)=Sof(C48A)=Sof(C49A)=
 Sof(C50A)=Sof(C51A)=Sof(H51D)=Sof(H51E)=Sof(H51F)=Sof(C52A)=Sof(C53A)=
 Sof(H53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(C56A)=Sof(C57A)=Sof(H57A)=
 Sof(C58A)=Sof(H58A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=Sof(C61A)=Sof(H61A)=
 Sof(C62A)=Sof(H62A)=Sof(H62B)=Sof(H62C)=Sof(C63A)=Sof(H63A)=Sof(H63B)=
 Sof(H63C)=Sof(B1A)=FVAR(1)
 Sof(H65A)=Sof(F3B)=Sof(F4B)=Sof(O5B)=Sof(O6B)=Sof(N4B)=Sof(N5B)=Sof(N6B)=
 Sof(C66B)=Sof(C67B)=Sof(H67B)=Sof(C68B)=Sof(H68B)=Sof(C69B)=Sof(C70B)=
 Sof(C71B)=Sof(C72B)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C73B)=Sof(C74B)=
 Sof(H74B)=Sof(C75B)=Sof(H75B)=Sof(C76B)=Sof(C77B)=Sof(C78B)=Sof(H78B)=
 Sof(C79B)=Sof(H79B)=Sof(C80B)=Sof(C81B)=Sof(H81B)=Sof(C82B)=Sof(H82B)=
 Sof(C83B)=Sof(H83D)=Sof(H83E)=Sof(H83F)=Sof(C84B)=Sof(H84D)=Sof(H84E)=
 Sof(H84F)=Sof(B2B)=1-FVAR(2)
 Sof(H65)=Sof(F3A)=Sof(F4A)=Sof(O5A)=Sof(O6A)=Sof(N4A)=Sof(N5A)=Sof(N6A)=
 Sof(C66A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(C70A)=
 Sof(C71A)=Sof(C72A)=Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(C73A)=Sof(C74A)=
 Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(C77A)=Sof(C78A)=Sof(H78A)=
 Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(C81A)=Sof(H81A)=Sof(C82A)=Sof(H82A)=
 Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C84A)=Sof(H84A)=Sof(H84B)=
 Sof(H84C)=Sof(B2A)=FVAR(2)
7.a Everything fixed:
 F4B, H63A, H63B, H63C
7.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,
 H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,H41B)
7.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C23(H23), C43(H43), C44(H44), C44(H44A), C64(H64), C65(H65),
 C65(H65A), C46B(H46B), C47B(H47B), C53B(H53B), C54B(H54B), C57B(H57B),
 C58B(H58B), C60B(H60B), C61B(H61B), C67B(H67B), C68B(H68B), C74B(H74B),
 C75B(H75B), C78B(H78B), C79B(H79B), C81B(H81B), C82B(H82B), C46A(H46A),
 C47A(H47A), C53A(H53A), C54A(H54A), C57A(H57A), C58A(H58A), C60A(H60A),
 C61A(H61A), C67A(H67A), C68A(H68A), C74A(H74A), C75A(H75A), C78A(H78A),
 C79A(H79A), C81A(H81A), C82A(H82A)
7.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C42(H42A,H42B,H42C), C51B(H51A,H51B,H51C), C62B(H62D,H62E,
 H62F), C63B(H63D,H63E,H63F), C72B(H72D,H72E,H72F), C83B(H83D,H83E,H83F),
 C84B(H84D,H84E,H84F), C51A(H51D,H51E,H51F), C62A(H62A,H62B,H62C), C72A(H72A,
 H72B,H72C), C83A(H83A,H83B,H83C), C84A(H84A,H84B,H84C)
;
_shelx_res_checksum              20102
_olex2_submission_special_instructions 'No special instructions were received'