π-Extended ligands with dual-binding behavior: hindered rotation unlocks unexpected reactivity in cyclometalated Pt complexes.
Ota, Seiya; Soto, Miguel A.; Patrick, Brian O.; Kamal, Saeid; Lelj, Francesco; MacLachlan, Mark J.; Chemical science 15 (2024) 14644–14650; doi:10.1039/d4sc04799k

data_1572570
_publ_section_title
;
 &#x3c0;-Extended ligands with dual-binding behavior: hindered rotation
 unlocks unexpected reactivity in cyclometalated Pt complexes.
;
_journal_issue                   36
_journal_name_full               'Chemical science'
_journal_page_first              14644
_journal_page_last               14650
_journal_paper_doi               10.1039/d4sc04799k
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety
'2.249(C30.433 H20.221 Cl N1.602 Pt), 0.398(C19 H12 N1), C H2 Cl2'
_chemical_formula_sum            'C77 H52 Cl4 N4 Pt2'
_chemical_formula_weight         1565.20
_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     dual
_audit_creation_date             2024-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-21 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                80.190(6)
_cell_angle_beta                 76.548(6)
_cell_angle_gamma                85.221(6)
_cell_formula_units_Z            2
_cell_length_a                   12.775(3)
_cell_length_b                   15.586(3)
_cell_length_c                   16.270(3)
_cell_measurement_reflns_used    9901
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.28
_cell_measurement_theta_min      2.60
_cell_volume                     3101.4(11)
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Bruker D8 Kappa diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0936
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            79093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.505
_diffrn_reflns_theta_min         1.303
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.727
_exptl_absorpt_correction_T_max  0.307
_exptl_absorpt_correction_T_min  0.217
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0887 before and 0.0535 after correction.
The ratio of minimum to maximum transmission is 0.7089.
The \l/2 correction factor is not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_description       block
_exptl_crystal_F_000             1532
_exptl_crystal_recrystallization_method
'The material was recrystallised from DCM by slow evaporation'
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.773
_refine_diff_density_min         -1.679
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1214
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     5717
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0684
_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^)+(0.0944P)^2^+39.8627P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1691
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7639
_reflns_number_total             11460
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04799k2.cif
_cod_data_source_block           mo_mm587_0m
_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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572565--1572572.cif.
;
_cod_database_code               1572570
_shelx_shelxl_version_number     2019/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C32-C33 = C34-C35 = C25-C26 = C27-C28
 1.36 with sigma of 0.02
 C32-C31 = C33-C34 = C35-C36 = C25-C38 = C26-C27 = C28-C29
 1.43 with sigma of 0.02
 C36-C31 = C29-C38
 1.44 with sigma of 0.02
 C36-C37 = C29-C30 = C30-C31 = C37-C38
 1.4 with sigma of 0.02
 C28A-C27A = C26A-C25A = C35A-C34A = C33A-C32A
 1.36 with sigma of 0.02
 C28A-C29A = C27A-C26A = C25A-C38A = C35A-C36A = C34A-C33A = C32A-C31A
 1.43 with sigma of 0.02
 C38A-C29A = C31A-C36A
 1.44 with sigma of 0.02
 C38A-C37A = C31A-C30A = C30A-C29A = C37A-C36A
 1.4 with sigma of 0.02
 C9-C8 = C7-C6 = C16-C15 = C14-C13
 1.36 with sigma of 0.02
 C9-C10 = C8-C7 = C6-C19 = C16-C17 = C15-C14 = C13-C12
 1.43 with sigma of 0.02
 C19-C10 = C12-C17
 1.44 with sigma of 0.02
 C19-C18 = C12-C11 = C11-C10 = C18-C17
 1.4 with sigma of 0.02
 C9A-C8A = C7A-C6A = C16A-C15A = C14A-C13A
 1.36 with sigma of 0.02
 C9A-C10A = C8A-C7A = C6A-C19A = C16A-C17A = C15A-C14A = C13A-C12A
 1.43 with sigma of 0.02
 C19A-C10A = C12A-C17A
 1.44 with sigma of 0.02
 C19A-C18A = C12A-C11A = C11A-C10A = C18A-C17A
 1.4 with sigma of 0.02
 C63-C64 = C65-C66 = C70-C71 = C72-C73
 1.36 with sigma of 0.02
 C63-C76 = C64-C65 = C66-C67 = C70-C69 = C71-C72 = C73-C74
 1.43 with sigma of 0.02
 C67-C76 = C74-C69
 1.44 with sigma of 0.02
 C67-C68 = C74-C75 = C75-C76 = C68-C69
 1.4 with sigma of 0.02
 C32-C34 = C33-C35 = C25-C27 = C26-C28
 2.42 with sigma of 0.04
 C32-C36 = C35-C31 = C25-C29 = C28-C38
 2.47 with sigma of 0.04
 C32-C30 = C35-C37 = C25-C37 = C28-C30
 2.48 with sigma of 0.04
 C34-C36 = C27-C29
 2.43 with sigma of 0.04
 C36-C30 = C29-C37
 2.45 with sigma of 0.04
 C36-C38 = C29-C31
 2.44 with sigma of 0.04
 C28A-C26A = C27A-C25A = C35A-C33A = C34A-C32A
 2.42 with sigma of 0.04
 C28A-C38A = C25A-C29A = C35A-C31A = C32A-C36A
 2.47 with sigma of 0.04
 C28A-C30A = C25A-C37A = C35A-C37A = C32A-C30A
 2.48 with sigma of 0.04
 C26A-C38A = C33A-C31A
 2.43 with sigma of 0.04
 C38A-C30A = C31A-C37A
 2.45 with sigma of 0.04
 C38A-C36A = C31A-C29A
 2.44 with sigma of 0.04
 C9-C7 = C8-C6 = C16-C14 = C15-C13
 2.42 with sigma of 0.04
 C9-C19 = C6-C10 = C16-C12 = C13-C17
 2.47 with sigma of 0.04
 C9-C11 = C6-C18 = C16-C18 = C13-C11
 2.48 with sigma of 0.04
 C7-C19 = C14-C12
 2.43 with sigma of 0.04
 C19-C11 = C12-C18
 2.45 with sigma of 0.04
 C19-C17 = C12-C10
 2.44 with sigma of 0.04
 C9A-C7A = C8A-C6A = C16A-C14A = C15A-C13A
 2.42 with sigma of 0.04
 C9A-C19A = C6A-C10A = C16A-C12A = C13A-C17A
 2.47 with sigma of 0.04
 C9A-C11A = C6A-C18A = C16A-C18A = C13A-C11A
 2.48 with sigma of 0.04
 C7A-C19A = C14A-C12A
 2.43 with sigma of 0.04
 C19A-C11A = C12A-C18A
 2.45 with sigma of 0.04
 C19A-C17A = C12A-C10A
 2.44 with sigma of 0.04
 C63-C65 = C64-C66 = C70-C72 = C71-C73
 2.42 with sigma of 0.04
 C63-C67 = C66-C76 = C70-C74 = C73-C69
 2.47 with sigma of 0.04
 C63-C75 = C66-C68 = C70-C68 = C73-C75
 2.48 with sigma of 0.04
 C65-C67 = C72-C74
 2.43 with sigma of 0.04
 C67-C75 = C74-C68
 2.45 with sigma of 0.04
 C67-C69 = C74-C76
 2.44 with sigma of 0.04
 C32-C33 \\sim C33-C34 \\sim C34-C35 \\sim C35-C36 \\sim C36-C37 \\sim C37-C38
\\sim C38-C25 \\sim C25-C26
 \\sim C26-C27 \\sim C27-C28 \\sim C28-C29 \\sim C29-C30 \\sim C30-C31 \\sim
C31-C32 \\sim C36-C31 \\sim C29-C38
 with sigma of 0.02
 C32-C34 \\sim C33-C35 \\sim C35-C37 \\sim C35-C31 \\sim C36-C34 \\sim C36-C38
\\sim C37-C31 \\sim C37-C25
 \\sim C37-C29 \\sim C25-C29 \\sim C25-C27 \\sim C26-C28 \\sim C27-C29 \\sim
C28-C38 \\sim C26-C38 \\sim C28-
 C30 \\sim C30-C32 \\sim C30-C38 \\sim C30-C36 \\sim C29-C31 \\sim C32-C36
\\sim C31-C33
 with sigma of 0.04
 C28A-C27A \\sim C27A-C26A \\sim C26A-C25A \\sim C25A-C38A \\sim C38A-C37A
\\sim C37A-C36A \\sim C36A-
 C35A \\sim C35A-C34A \\sim C34A-C33A \\sim C33A-C32A \\sim C32A-C31A \\sim
C31A-C30A \\sim C30A-C29A ~
 C29A-C28A \\sim C38A-C29A \\sim C31A-C36A
 with sigma of 0.02
 C28A-C26A \\sim C27A-C25A \\sim C25A-C37A \\sim C25A-C29A \\sim C38A-C26A
\\sim C38A-C36A \\sim C37A-
 C29A \\sim C37A-C35A \\sim C37A-C31A \\sim C35A-C31A \\sim C35A-C33A \\sim
C34A-C32A \\sim C33A-C31A ~
 C32A-C36A \\sim C34A-C36A \\sim C32A-C30A \\sim C30A-C28A \\sim C30A-C36A
\\sim C30A-C38A \\sim C31A-
 C29A \\sim C28A-C38A \\sim C29A-C27A
 with sigma of 0.04
 C9-C8 \\sim C8-C7 \\sim C7-C6 \\sim C6-C19 \\sim C19-C18 \\sim C18-C17 \\sim
C17-C16 \\sim C16-C15 \\sim C15-
 C14 \\sim C14-C13 \\sim C13-C12 \\sim C12-C11 \\sim C11-C10 \\sim C10-C9 \\sim
C19-C10 \\sim C12-C17
 with sigma of 0.02
 C9-C7 \\sim C8-C6 \\sim C6-C18 \\sim C6-C10 \\sim C19-C7 \\sim C19-C17 \\sim
C18-C10 \\sim C18-C16 \\sim C18-
 C12 \\sim C16-C12 \\sim C16-C14 \\sim C15-C13 \\sim C14-C12 \\sim C13-C17
\\sim C15-C17 \\sim C13-C11 ~
 C11-C9 \\sim C11-C17 \\sim C11-C19 \\sim C12-C10 \\sim C9-C19 \\sim C10-C8
 with sigma of 0.04
 C9A-C8A \\sim C8A-C7A \\sim C7A-C6A \\sim C6A-C19A \\sim C19A-C18A \\sim
C18A-C17A \\sim C17A-C16A ~
 C16A-C15A \\sim C15A-C14A \\sim C14A-C13A \\sim C13A-C12A \\sim C12A-C11A
\\sim C11A-C10A \\sim C10A-
 C9A \\sim C19A-C10A \\sim C12A-C17A
 with sigma of 0.02
 C9A-C7A \\sim C8A-C6A \\sim C6A-C18A \\sim C6A-C10A \\sim C19A-C7A \\sim
C19A-C17A \\sim C18A-C10A ~
 C18A-C16A \\sim C18A-C12A \\sim C16A-C12A \\sim C16A-C14A \\sim C15A-C13A
\\sim C14A-C12A \\sim C13A-
 C17A \\sim C15A-C17A \\sim C13A-C11A \\sim C11A-C9A \\sim C11A-C17A \\sim
C11A-C19A \\sim C12A-C10A ~
 C9A-C19A \\sim C10A-C8A
 with sigma of 0.04
 C63-C64 \\sim C64-C65 \\sim C65-C66 \\sim C66-C67 \\sim C67-C68 \\sim C68-C69
\\sim C69-C70 \\sim C70-C71
 \\sim C71-C72 \\sim C72-C73 \\sim C73-C74 \\sim C74-C75 \\sim C75-C76 \\sim
C76-C63 \\sim C67-C76 \\sim C74-C69
 with sigma of 0.02
 C63-C65 \\sim C64-C66 \\sim C66-C68 \\sim C66-C76 \\sim C67-C65 \\sim C67-C69
\\sim C68-C76 \\sim C68-C70
 \\sim C68-C74 \\sim C70-C74 \\sim C70-C72 \\sim C71-C73 \\sim C72-C74 \\sim
C73-C69 \\sim C71-C69 \\sim C73-
 C75 \\sim C75-C63 \\sim C75-C69 \\sim C75-C67 \\sim C74-C76 \\sim C63-C67
\\sim C76-C64
 with sigma of 0.04
 Pt2A-N3A \\sim Pt2-N3
 with sigma of 0.02
 Pt2-C45 \\sim Pt2A-C45A
 with sigma of 0.02
 Pt2A-Cl2A \\sim Pt2-Cl2
 with sigma of 0.02
 C69-C68 \\sim C68-C67 \\sim C75-C74 \\sim C76-C75 \\sim C49-C48 \\sim C50-C49
\\sim C56-C55 \\sim C57-C56
 with sigma of 0.01
3. Restrained planarity
 C25, C26, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38
 with sigma of 0.1
 C25A, C26A, C27A, C28A, C29A, C30A, C31A, C32A, C33A, C34A, C35A, C36A, C37A,
 C38A
 with sigma of 0.1
 C6, C7, C8, C9, C10, C11, C12, C13, C14, C15, C16, C17, C18, C19
 with sigma of 0.1
 C6A, C7A, C8A, C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A
 with sigma of 0.1
 C63, C64, C65, C66, C67, C68, C69, C70, C71, C72, C73, C74, C75, C76
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C6A) = Uanis(C6)
Uanis(C19) = Uanis(C19A)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(N1A)=Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=
 Sof(H4A)=Sof(C5A)=Sof(C6A)=Sof(C19A)=Sof(C10A)=Sof(C9A)=Sof(H9A)=Sof(C8A)=
 Sof(H8A)=Sof(C7A)=Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(C17A)=Sof(C16A)=Sof(H16A)=
 Sof(C15A)=Sof(H15A)=Sof(C14A)=Sof(H14A)=Sof(C13A)=Sof(H13A)=Sof(C18A)=
 Sof(H18A)=1-FVAR(1)
 Sof(N1)=Sof(C5)=Sof(C4)=Sof(H4)=Sof(C3)=Sof(H3)=Sof(C2)=Sof(H2)=Sof(C1)=
 Sof(H1)=Sof(C6)=Sof(C7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(C19)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C15)=
 Sof(H15)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(C25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=Sof(C28A)=Sof(H28A)=
 Sof(C29A)=Sof(C38A)=Sof(C30A)=Sof(H30A)=Sof(C31A)=Sof(C32A)=Sof(H32A)=
 Sof(C33A)=Sof(H33A)=Sof(C34A)=Sof(H34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=
 Sof(C37A)=Sof(H37A)=1-FVAR(2)
 Sof(C25)=Sof(C38)=Sof(C29)=Sof(C28)=Sof(H28)=Sof(C27)=Sof(H27)=Sof(C26)=
 Sof(H26)=Sof(C30)=Sof(H30)=Sof(C31)=Sof(C36)=Sof(C35)=Sof(H35)=Sof(C34)=
 Sof(H34)=Sof(C33)=Sof(H33)=Sof(C32)=Sof(H32)=Sof(C37)=Sof(H37)=FVAR(2)
 Sof(Pt2A)=Sof(Cl2A)=Sof(N3A)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(C41A)=Sof(H41A)=Sof(C42A)=Sof(H42A)=Sof(C43A)=Sof(C45A)=Sof(C44A)=
 Sof(C57A)=Sof(C48A)=Sof(C47A)=Sof(H47A)=Sof(C46A)=Sof(H46A)=Sof(C49A)=
 Sof(H49A)=Sof(C50A)=Sof(C55A)=Sof(C54A)=Sof(H54A)=Sof(C53A)=Sof(H53A)=
 Sof(C52A)=Sof(H52A)=Sof(C51A)=Sof(H51A)=Sof(C56A)=Sof(H56A)=1-FVAR(3)
 Sof(Pt2)=Sof(Cl2)=Sof(N3)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40)=Sof(C41)=
 Sof(H41)=Sof(C42)=Sof(H42)=Sof(C43)=Sof(C44)=Sof(C57)=Sof(C48)=Sof(C47)=
 Sof(H47)=Sof(C46)=Sof(H46)=Sof(C45)=Sof(C49)=Sof(H49)=Sof(C50)=Sof(C55)=
 Sof(C54)=Sof(H54)=Sof(C53)=Sof(H53)=Sof(C52)=Sof(H52)=Sof(C51)=Sof(H51)=
 Sof(C56)=Sof(H56)=FVAR(3)
 Sof(C63A)=Sof(C64A)=Sof(H64A)=Sof(C65A)=Sof(H65A)=Sof(C66A)=Sof(H66A)=
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(C70A)=Sof(H70A)=Sof(C71A)=
 Sof(H71A)=Sof(C72A)=Sof(H72A)=Sof(C73A)=Sof(H73A)=Sof(C74A)=Sof(C75A)=
 Sof(H75A)=Sof(C76A)=1-FVAR(4)
 Sof(C63)=Sof(C64)=Sof(H64)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66)=Sof(C67)=
 Sof(C68)=Sof(H68)=Sof(C69)=Sof(C70)=Sof(H70)=Sof(C71)=Sof(H71)=Sof(C72)=
 Sof(H72)=Sof(C73)=Sof(H73)=Sof(C74)=Sof(C75)=Sof(H75)=Sof(C76)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A),
 C8(H8), C9(H9), C9A(H9A), C8A(H8A), C11(H11), C11A(H11A), C13(H13), C14(H14),
 C15(H15), C16(H16), C16A(H16A), C15A(H15A), C14A(H14A), C13A(H13A), C18(H18),
 C18A(H18A), C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C27(H27),
 C26(H26), C26A(H26A), C27A(H27A), C28A(H28A), C30(H30), C30A(H30A), C35(H35),
 C34(H34), C33(H33), C32(H32), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C37(H37), C37A(H37A), C39(H39), C40(H40), C41(H41), C42(H42), C39A(H39A),
 C40A(H40A), C41A(H41A), C42A(H42A), C58(H58), C59(H59), C60(H60), C61(H61),
 C47(H47), C46(H46), C47A(H47A), C46A(H46A), C49(H49), C49A(H49A), C54(H54),
 C53(H53), C52(H52), C51(H51), C54A(H54A), C53A(H53A), C52A(H52A), C51A(H51A),
 C56(H56), C56A(H56A), C64(H64), C64A(H64A), C65(H65), C65A(H65A), C66(H66),
 C66A(H66A), C68(H68), C68A(H68A), C70(H70), C70A(H70A), C71(H71), C71A(H71A),
 C72(H72), C72A(H72A), C73(H73), C73A(H73A), C75(H75), C75A(H75A)
7.c Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), C6(C7,C8,C9,C10,C19), C6A(C19A,C10A,C9A,C8A,C7A), C12(C13,
 C14,C15,C16,C17), C12A(C17A,C16A,C15A,C14A,C13A), C25(C38,C29,C28,C27,C26),
 C25A(C26A,C27A,C28A,C29A,C38A), C31(C36,C35,C34,C33,C32), C31A(C32A,C33A,C34A,
 C35A,C36A), N3(C39,C40,C41,C42,C43), N3A(C39A,C40A,C41A,C42A,C43A), N4(C58,C59,
 C60,C61,C62), C44(C57,C48,C47,C46,C45), C45A(C44A,C57A,C48A,C47A,C46A),
 C50(C55,C54,C53,C52,C51), C50A(C55A,C54A,C53A,C52A,C51A)
;
_shelx_res_checksum              92903
_shelx_hkl_checksum              78336
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a mylar loop in oil'
_olex2_submission_original_sample_id ANTIPtpen
_olex2_submission_special_instructions 'No special instructions were received'