"Broken-hearted" carbon bowl <i>via</i> electron shuttle reaction: energetics and electron coupling.
Leith, Gabrielle A.; Rice, Allison M.; Yarbrough, Brandon J.; Kittikhunnatham, Preecha; Mathur, Abhijai; Morris, Nicholas A.; Francis, Megan J.; Berseneva, Anna A.; Dhull, Poonam; Adams, Richard D.; Bobo, M. Victoria; Vannucci, Aaron A.; Smith, Mark D.; Garashchuk, Sophya; Shustova, Natalia B.; Chemical science 12 (2021) 6600–6606; doi:10.1039/d0sc06755e

data_1561586
_publ_section_title
;
 &quot;Broken-hearted&quot; carbon bowl <i>via</i> electron shuttle
 reaction: energetics and electron coupling.
;
_journal_issue                   19
_journal_name_full               'Chemical science'
_journal_page_first              6600
_journal_page_last               6606
_journal_paper_doi               10.1039/d0sc06755e
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         '1(C19 H12)'
_chemical_formula_sum            'C19 H12'
_chemical_formula_weight         240.29
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-12 deposited with the CCDC.	2021-03-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.148(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.410(3)
_cell_length_b                   11.5059(17)
_cell_length_c                   12.1836(18)
_cell_measurement_reflns_used    2768
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      20.690
_cell_measurement_theta_min      2.342
_cell_volume                     2438.0(6)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'Bruker APEX3 v2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker PHOTON-100 area detector'
_diffrn_detector_area_resol_mean 10.4
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17726
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        18.840
_diffrn_reflns_theta_max         18.840
_diffrn_reflns_theta_min         2.503
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  0.7446
_exptl_absorpt_correction_T_min  0.6744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1124 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.9057.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_recrystallization_method Sublimation
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         1917
_refine_ls_number_restraints     1734
_refine_ls_restrained_S_all      1.851
_refine_ls_R_factor_all          0.1942
_refine_ls_R_factor_gt           0.1351
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4055
_refine_ls_wR_factor_ref         0.4548
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1123
_reflns_number_total             1917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06755e2.cif
_cod_data_source_block           glbs9_new
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 1561583--1561587.cif.
;
_cod_original_cell_volume        2438.1(6)
_cod_database_code               1561586
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.984
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C39B-C38B
 1.5 with sigma of 0.02
 C25A-C24A = C24A-C23A = C22A-C23A = C22A-C21A
 1.4 with sigma of 0.015
 C25B-C24B = C24B-C23B = C22B-C23B = C22B-C21B
 1.4 with sigma of 0.015
 C1B-C2B = C2B-C3B = C3B-C4B = C4B-C5B
 1.4 with sigma of 0.015
 C4A-C3A = C5A-C4A = C1A-C2A = C3A-C2A
 1.4 with sigma of 0.015
 C1A-C5A = C1B-C5B = C1C-C5C = C21A-C25A = C21B-C25B = C21B-C25C
 1.45 with sigma of 0.015
 H6B-H19D
 -2 with sigma of 0.02
 H26B-H39D
 -2 with sigma of 0.02
 H19F-H6B
 -2 with sigma of 0.02
 H6B-H19E
 -2 with sigma of 0.02
 C18A-C1A \\sim C15A-C2A \\sim C3A-C12A \\sim C9A-C4A \\sim C6A-C5A
 with sigma of 0.01
 C17A-C18A \\sim C16A-C17A \\sim C16A-C15A \\sim C14A-C15A \\sim C13A-C14A
\\sim C12A-C13A \\sim C11A-
 C12A \\sim C10A-C11A \\sim C9A-C10A \\sim C8A-C9A \\sim C7A-C8A \\sim C6A-C7A
 with sigma of 0.01
 C38A-C21A \\sim C26A-C25A \\sim C29A-C24A \\sim C32A-C23A \\sim C35A-C22A
 with sigma of 0.01
 C37A-C38A \\sim C36A-C37A \\sim C35A-C36A \\sim C34A-C35A \\sim C33A-C34A
\\sim C32A-C33A \\sim C31A-
 C32A \\sim C29A-C30A \\sim C28A-C29A \\sim C27A-C28A \\sim C26A-C27A \\sim
C31A-C30A
 with sigma of 0.01
 C18B-C1B \\sim C15B-C2B \\sim C3B-C12B \\sim C4B-C9B \\sim C5B-C6B
 with sigma of 0.01
 C17B-C18B \\sim C16B-C17B \\sim C15B-C16B \\sim C15B-C14B \\sim C13B-C14B
\\sim C12B-C13B \\sim C11B-
 C12B \\sim C10B-C11B \\sim C9B-C10B \\sim C8B-C9B \\sim C7B-C8B \\sim C6B-C7B
 with sigma of 0.01
 C38B-C21B \\sim C35B-C22B \\sim C32B-C23B \\sim C29B-C24B \\sim C26B-C25B
 with sigma of 0.01
 C38B-C37B \\sim C37B-C36B \\sim C36B-C35B \\sim C35B-C34B \\sim C34B-C33B
\\sim C33B-C32B \\sim C32B-
 C31B \\sim C31B-C30B \\sim C30B-C29B \\sim C29B-C28B \\sim C28B-C27B \\sim
C27B-C26B
 with sigma of 0.01
 C24A-C31A \\sim C29A-C32A \\sim C23A-C30A \\sim C1A-C16A \\sim C2A-C17A \\sim
C15A-C18A \\sim C2A-
 C13A \\sim C14A-C3A \\sim C15A-C12A \\sim C12A-C9A \\sim C4A-C11A \\sim
C3A-C10A \\sim C4A-C7A \\sim C5A-
 C8A \\sim C9A-C6A
 with sigma of 0.02
 C29A-C26A \\sim C24A-C27A \\sim C25A-C28A
 with sigma of 0.015
 C23A-C34A \\sim C32A-C35A \\sim C22A-C33A
 with sigma of 0.015
 C22A-C37A \\sim C21A-C36A \\sim C38A-C35A
 with sigma of 0.015
 C21B-C39B \\sim C37B-C39B
 with sigma of 0.01
 C23A-C29A \\sim C25A-C29A
 with sigma of 0.015
 C1C-C19C \\sim C17C-C19C
 with sigma of 0.02
 C26C-C29C \\sim C27C-C24C \\sim C25C-C28C
 with sigma of 0.015
 C7C-C4C \\sim C5C-C8C \\sim C6C-C9C
 with sigma of 0.015
3. Restrained planarity
 C21C, C22C, C23C, C24C, C25C, C26C, C27C, C28C, C29C, C30C, C31C, C32C, C33C,
 C34C, C35C, C36C, C37C, C38C, C39C
 with sigma of 0.1
 C35B, C21B, C22B, C25B, C38B, C23B, C24B, C26B, C37B, C39B, C32B, C34B, C36B,
 C29B, C27B, C31B, C33B, C28B, C30B
 with sigma of 0.1
 C19C, C18C, C17C, C16C, C15C, C2C, C5C, C1C, C6C, C7C, C8C, C9C, C4C, C3C,
 C10C, C11C, C12C, C13C, C14C
 with sigma of 0.1
 C17B, C18B, C1B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C4B, C3B, C12B, C14B,
 C13B, C2B, C15B, C16B
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(C18B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C38B) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C7B) = Uanis(C8A)
Uanis(C17B) = Uanis(C19A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
6. Same fragment restrains
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B, C9B, C10B, C11B, C12B, C13B, C14B,
C15B, C16B, C17B, C18B, C19B}
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C, C9C, C10C, C11C, C12C, C13C, C14C,
C15C, C16C, C17C, C18C, C19C}
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.015, 1-3: 0.04
as in
{C21B, C22B, C23B, C24B, C25B, C26B, C27B, C28B, C29B, C30B, C31B, C32B, C33B,
C34B, C35B, C36B, C37B, C38B, C39B}
{C1A, C2A, C3A, C4A, C5A, C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A,
C15A, C16A, C17A, C18A, C19A} sigma for 1-2: 0.015, 1-3: 0.04
as in
{C21C, C22C, C23C, C24C, C25C, C26C, C27C, C28C, C29C, C30C, C31C, C32C, C33C,
C34C, C35C, C36C, C37C, C38C, C39C}
7. Others
 1*[Sof(C1A)+Sof(C2A)+Sof(C3A)+Sof(C4A)+Sof(C5A)+Sof(C6A)+Sof(H6A)+Sof(C7A)+
 Sof(H7A)+Sof(C8A)+Sof(H8A)+Sof(C9A)+Sof(C10A)+Sof(H10A)+Sof(C11A)+Sof(H11A)+
 Sof(C12A)+Sof(C13A)+Sof(H13A)+Sof(C14A)+Sof(H14A)+Sof(C15A)+Sof(C16A)+
 Sof(H16A)+Sof(C17A)+Sof(H17A)+Sof(C18A)+Sof(C19A)+Sof(H19A)+Sof(H19B)+
 Sof(H19C)]+1*[Sof(C1B)+Sof(C2B)+Sof(C3B)+Sof(C4B)+Sof(C5B)+Sof(C6B)+Sof(H6B)+
 Sof(C7B)+Sof(H7B)+Sof(C8B)+Sof(H8B)+Sof(C9B)+Sof(C10B)+Sof(H10B)+Sof(C11B)+
 Sof(H11B)+Sof(C12B)+Sof(C13B)+Sof(H13B)+Sof(C14B)+Sof(H14B)+Sof(C15B)+
 Sof(C16B)+Sof(H16B)+Sof(C17B)+Sof(H17B)+Sof(C18B)+Sof(C19B)+Sof(H19D)+
 Sof(H19E)+Sof(H19F)]+1*[Sof(C1C)+Sof(C2C)+Sof(C3C)+Sof(C4C)+Sof(C5C)+Sof(C6C)+
 Sof(H6C)+Sof(C7C)+Sof(H7C)+Sof(C8C)+Sof(H8C)+Sof(C9C)+Sof(C10C)+Sof(H10C)+
 Sof(C11C)+Sof(H11C)+Sof(C12C)+Sof(C13C)+Sof(H13C)+Sof(C14C)+Sof(H14C)+
 Sof(C15C)+Sof(C16C)+Sof(H16C)+Sof(C17C)+Sof(H17C)+Sof(C18C)+Sof(C19C)+
 Sof(H19G)+Sof(H19H)+Sof(H19I)]=1 with esd of 0.0001
 1*[Sof(C21A)+Sof(C22A)+Sof(C23A)+Sof(C24A)+Sof(C25A)+Sof(C26A)+Sof(H26A)+
 Sof(C27A)+Sof(H27A)+Sof(C28A)+Sof(H28A)+Sof(C29A)+Sof(C30A)+Sof(H30A)+
 Sof(C31A)+Sof(H31A)+Sof(C32A)+Sof(C33A)+Sof(H33A)+Sof(C34A)+Sof(H34A)+
 Sof(C35A)+Sof(C36A)+Sof(H36A)+Sof(C37A)+Sof(H37A)+Sof(C38A)+Sof(C39A)+
 Sof(H39A)+Sof(H39B)+Sof(H39C)]+1*[Sof(C21B)+Sof(C22B)+Sof(C23B)+Sof(C24B)+
 Sof(C25B)+Sof(C26B)+Sof(H26B)+Sof(C27B)+Sof(H27B)+Sof(C28B)+Sof(H28B)+
 Sof(C29B)+Sof(C30B)+Sof(H30B)+Sof(C31B)+Sof(H31B)+Sof(C32B)+Sof(C33B)+
 Sof(H33B)+Sof(C34B)+Sof(H34B)+Sof(C35B)+Sof(C36B)+Sof(H36B)+Sof(C37B)+
 Sof(H37B)+Sof(C38B)+Sof(C39B)+Sof(H39D)+Sof(H39E)+Sof(H39F)]+1*[Sof(C21C)+
 Sof(C22C)+Sof(C23C)+Sof(C24C)+Sof(C25C)+Sof(C26C)+Sof(H26C)+Sof(C27C)+
 Sof(H27C)+Sof(C28C)+Sof(H28C)+Sof(C29C)+Sof(C30C)+Sof(H30C)+Sof(C31C)+
 Sof(H31C)+Sof(C32C)+Sof(C33C)+Sof(H33C)+Sof(C34C)+Sof(H34C)+Sof(C35C)+
 Sof(C36C)+Sof(H36C)+Sof(C37C)+Sof(H37C)+Sof(C38C)+Sof(C39C)+Sof(H39G)+
 Sof(H39H)+Sof(H39I)]=1 with esd of 0.0001
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=Sof(H14A)=Sof(C15A)=Sof(C16A)=
 Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=FVAR(1)
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=
 Sof(H7B)=Sof(C8B)=Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(H11B)=
 Sof(C12B)=Sof(C13B)=Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(C16B)=
 Sof(H16B)=Sof(C17B)=Sof(H17B)=Sof(C18B)=Sof(C19B)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=FVAR(2)
 Sof(C1C)=Sof(C2C)=Sof(C3C)=Sof(C4C)=Sof(C5C)=Sof(C6C)=Sof(H6C)=Sof(C7C)=
 Sof(H7C)=Sof(C8C)=Sof(H8C)=Sof(C9C)=Sof(C10C)=Sof(H10C)=Sof(C11C)=Sof(H11C)=
 Sof(C12C)=Sof(C13C)=Sof(H13C)=Sof(C14C)=Sof(H14C)=Sof(C15C)=Sof(C16C)=
 Sof(H16C)=Sof(C17C)=Sof(H17C)=Sof(C18C)=Sof(C19C)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=FVAR(3)
 Sof(C21A)=Sof(C22A)=Sof(C23A)=Sof(C24A)=Sof(C25A)=Sof(C26A)=Sof(H26A)=
 Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(H31A)=Sof(C32A)=Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=
 Sof(C35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=Sof(H37A)=Sof(C38A)=Sof(C39A)=
 Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(4)
 Sof(C21B)=Sof(C22B)=Sof(C23B)=Sof(C24B)=Sof(C25B)=Sof(C26B)=Sof(H26B)=
 Sof(C27B)=Sof(H27B)=Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(C30B)=Sof(H30B)=
 Sof(C31B)=Sof(H31B)=Sof(C32B)=Sof(C33B)=Sof(H33B)=Sof(C34B)=Sof(H34B)=
 Sof(C35B)=Sof(C36B)=Sof(H36B)=Sof(C37B)=Sof(H37B)=Sof(C38B)=Sof(C39B)=
 Sof(H39D)=Sof(H39E)=Sof(H39F)=FVAR(5)
 Sof(C21C)=Sof(C22C)=Sof(C23C)=Sof(C24C)=Sof(C25C)=Sof(C26C)=Sof(H26C)=
 Sof(C27C)=Sof(H27C)=Sof(C28C)=Sof(H28C)=Sof(C29C)=Sof(C30C)=Sof(H30C)=
 Sof(C31C)=Sof(H31C)=Sof(C32C)=Sof(C33C)=Sof(H33C)=Sof(C34C)=Sof(H34C)=
 Sof(C35C)=Sof(C36C)=Sof(H36C)=Sof(C37C)=Sof(H37C)=Sof(C38C)=Sof(C39C)=
 Sof(H39G)=Sof(H39H)=Sof(H39I)=FVAR(6)
 Uiso(C1C)=Uiso(C2C)=Uiso(C3C)=Uiso(C4C)=Uiso(C5C)=Uiso(C6C)=Uiso(C7C)=
 Uiso(C8C)=Uiso(C9C)=Uiso(C10C)=Uiso(C11C)=Uiso(C12C)=Uiso(C13C)=Uiso(C14C)=
 Uiso(C15C)=Uiso(C16C)=Uiso(C17C)=Uiso(C18C)=Uiso(C19C)=FVAR(7)
 Uiso(C21C)=Uiso(C22C)=Uiso(C23C)=Uiso(C24C)=Uiso(C25C)=Uiso(C26C)=Uiso(C27C)=
 Uiso(C28C)=Uiso(C29C)=Uiso(C30C)=Uiso(C31C)=Uiso(C32C)=Uiso(C33C)=Uiso(C34C)=
 Uiso(C35C)=Uiso(C36C)=Uiso(C37C)=Uiso(C38C)=Uiso(C39C)=FVAR(8)
8.a Riding coordinates:
 C19A(H19A,H19B,H19C), C19B(H19D,H19E,H19F), C19C(H19G,H19H,H19I), C39A(H39A,
 H39B,H39C), C39B(H39D,H39E,H39F), C39C(H39G,H39H,H39I)
8.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C10A(H10A), C11A(H11A), C13A(H13A), C14A(H14A),
 C16A(H16A), C17A(H17A), C6B(H6B), C7B(H7B), C8B(H8B), C10B(H10B), C11B(H11B),
 C13B(H13B), C14B(H14B), C16B(H16B), C17B(H17B), C6C(H6C), C7C(H7C), C8C(H8C),
 C10C(H10C), C11C(H11C), C13C(H13C), C14C(H14C), C16C(H16C), C17C(H17C),
 C26A(H26A), C27A(H27A), C28A(H28A), C30A(H30A), C31A(H31A), C33A(H33A),
 C34A(H34A), C36A(H36A), C37A(H37A), C26B(H26B), C27B(H27B), C28B(H28B),
 C30B(H30B), C31B(H31B), C33B(H33B), C34B(H34B), C36B(H36B), C37B(H37B),
 C26C(H26C), C27C(H27C), C28C(H28C), C30C(H30C), C31C(H31C), C33C(H33C),
 C34C(H34C), C36C(H36C), C37C(H37C)
;
_shelx_res_checksum              96246
_shelx_hkl_checksum              86037
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