Iridium porphyrin complexes with μ-nitrido, hydroxo, hydrosulfido and alkynyl ligands.
So, Shiu-Chun; Cheung, Wai-Man; Chiu, Wai-Hang; de Vere-Tucker, Matthew; Sung, Herman H.-Y.; Williams, Ian D.; Leung, Wa-Hung; Dalton transactions (Cambridge, England : 2003) 48 (2019) 8340–8349; doi:10.1039/c9dt00244h

data_7701727
_publ_section_title
;
 Iridium porphyrin complexes with \m-nitrido, hydroxo, hydrosulfido and
 alkynyl ligands.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8340
_journal_page_last               8349
_journal_paper_doi               10.1039/c9dt00244h
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C70 H48 Cu I Ir N4 P, 0.825(C4 H10 O)'
_chemical_formula_sum            'C73.3 H56.25 Cu I Ir N4 O0.825 P'
_chemical_formula_weight         1419.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-04-24
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-05-01 deposited with the CCDC.	2019-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.0435(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   50.7613(8)
_cell_length_b                   11.4855(2)
_cell_length_c                   20.6642(3)
_cell_measurement_reflns_used    21966
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.6410
_cell_measurement_theta_min      3.5330
_cell_volume                     12047.6(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_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    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.3587
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -38.00   52.09   0.3300   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4746  -57.0000 -120.0000 273

  2 omega    1.00   99.34   0.3300   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4746   57.0000   30.0000 298

  3 omega  -20.00   75.37   0.3300   25.0000
omega____ theta____ kappa____ phi______ frames
    -       16.4746   57.0000 -180.0000 289
;
_diffrn_measurement_device       'kappa diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0828
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       60
_diffrn_reflns_limit_h_min       -62
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            66719
_diffrn_reflns_point_group_measured_fraction_full 0.875
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           0.80
_diffrn_source_power             0.040
_diffrn_source_target            Mo
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    3.148
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
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    1.566
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5637
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.721
_refine_diff_density_min         -3.495
_refine_diff_density_rms         0.171
_refine_ls_abs_structure_details
;
 Flack x determined using 10057 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3218
_refine_ls_number_reflns         40951
_refine_ls_number_restraints     2147
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0923
_refine_ls_R_factor_gt           0.0755
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0850P)^2^+69.4584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1747
_refine_ls_wR_factor_ref         0.1876
_reflns_Friedel_coverage         0.737
_reflns_Friedel_fraction_full    0.754
_reflns_Friedel_fraction_max     0.734
_reflns_number_gt                33287
_reflns_number_total             40951
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00244h2.cif
_cod_data_source_block           benson49a
_cod_original_formula_sum        'C73.30 H56.25 Cu I Ir N4 O0.825 P'
_cod_database_code               7701727
_shelx_shelxl_version_number     2014/7
_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
 C42F-C41F
 1.4 with sigma of 0.02
 C31A-C30A
 1.5 with sigma of 0.02
 C31C-C30C
 1.5 with sigma of 0.02
 C52C-C56C
 2.4 with sigma of 0.04
 C56C-C54C
 2.4 with sigma of 0.04
 C53C-C55C
 2.4 with sigma of 0.04
 C51C-C53C
 2.4 with sigma of 0.04
 C51G-C55G
 2.4 with sigma of 0.04
 C56G-C54G
 2.4 with sigma of 0.04
 C55G-C53G
 2.4 with sigma of 0.04
 C52G-C54G
 2.4 with sigma of 0.04
 C53G-C51G
 2.4 with sigma of 0.04
 C56G-C52G
 2.4 with sigma of 0.04
 C44B-C46B
 2.4 with sigma of 0.04
 C45B-C41B
 2.4 with sigma of 0.04
 C42B-C44B
 2.4 with sigma of 0.04
 C43B-C45B
 2.4 with sigma of 0.04
 C56A-C52A
 2.4 with sigma of 0.04
 C51A-C55A
 2.4 with sigma of 0.04
 C51A-C53A
 2.4 with sigma of 0.04
 C53A-C55A
 2.4 with sigma of 0.04
 C56A-C54A
 2.4 with sigma of 0.04
 C41F-C43F
 2.4 with sigma of 0.04
 C42F-C44F
 2.4 with sigma of 0.04
 C44F-C46F
 2.4 with sigma of 0.04
 C45F-C41F
 2.4 with sigma of 0.04
 C43F-C45F
 2.4 with sigma of 0.04
 C92A-C91A \\sim C93A-C92A \\sim C94A-C93A \\sim C95A-C94A \\sim C96A-C95A
\\sim C96A-C91A
 with sigma of 0.02
 C91A-C96E \\sim C95E-C96E \\sim C94E-C95E \\sim C94E-C93E \\sim C93E-C92E
\\sim C91A-C92E
 with sigma of 0.02
 C62A-C61A \\sim C66A-C61A \\sim C65A-C66A \\sim C64A-C65A \\sim C64A-C63A
\\sim C63A-C62A
 with sigma of 0.02
 C92C-C91C \\sim C96C-C91C \\sim C96C-C95C \\sim C94C-C95C \\sim C93C-C94C
\\sim C93C-C92C
 with sigma of 0.02
 C56G-C51G \\sim C56G-C55G \\sim C54G-C55G \\sim C54G-C53G \\sim C52G-C53G
\\sim C52G-C51G
 with sigma of 0.02
 C52C-C51C \\sim C53C-C52C \\sim C54C-C53C \\sim C55C-C54C \\sim C56C-C55C
\\sim C56C-C51C
 with sigma of 0.02
 C56C-C55C \\sim C56C-C51C \\sim C52C-C51C \\sim C53C-C52C \\sim C54C-C53C
\\sim C55C-C54C
 with sigma of 0.02
 C46B-C41B \\sim C42B-C41B \\sim C43B-C42B \\sim C44B-C43B \\sim C45B-C44B
\\sim C46B-C45B
 with sigma of 0.02
 C62E-C61E \\sim C62E-C63E \\sim C64E-C63E \\sim C64E-C65E \\sim C66E-C65E
\\sim C66E-C61E
 with sigma of 0.02
 C52A-C51A \\sim C56A-C55A \\sim C54A-C53A \\sim C53A-C52A \\sim C56A-C51A
\\sim C55A-C54A
 with sigma of 0.02
 C42F-C41F \\sim C42F-C43F \\sim C44F-C43F \\sim C45F-C44F \\sim C46F-C45F
\\sim C41F-C46F
 with sigma of 0.02
 C91C-C92G \\sim C91C-C96G \\sim C96G-C95G \\sim C94G-C95G \\sim C93G-C94G
\\sim C92G-C93G
 with sigma of 0.02
 C21C-C20C \\sim C20C-C19C
 with sigma of 0.02
 C51G-C20C \\sim C51C-C20G
 with sigma of 0.02
 C62C-C63C \\sim C62C-C61C \\sim C66C-C61C \\sim C65C-C66C \\sim C65C-C64C
\\sim C64C-C63C
 with sigma of 0.02
 C61G-C66G \\sim C65G-C66G \\sim C64G-C65G \\sim C63G-C64G \\sim C62G-C63G
\\sim C61G-C62G
 with sigma of 0.02
 C61C-C25C \\sim C61G-C25C
 with sigma of 0.02
3. Restrained planarity
 C91A, C92A, C93A, C94A, C95A, C96A
 with sigma of 0.1
 C91A, C92E, C93E, C94E, C95E, C96E
 with sigma of 0.02
 C91C, C92C, C93C, C94C, C95C, C96C
 with sigma of 0.1
 C51G, C52G, C53G, C54G, C55G, C56G
 with sigma of 0.02
 C51C, C52C, C53C, C54C, C55C, C56C
 with sigma of 0.1
 C41B, C42B, C43B, C44B, C45B, C46B
 with sigma of 0.002
 C61E, C62E, C63E, C64E, C65E, C66E
 with sigma of 0.02
 C51A, C52A, C53A, C54A, C55A, C56A
 with sigma of 0.1
 C41F, C42F, C43F, C44F, C45F, C46F
 with sigma of 0.002
 C91C, C92G, C93G, C94G, C95G, C96G
 with sigma of 0.02
 C61C, C62C, C63C, C64C, C65C, C66C
 with sigma of 0.1
 C61G, C62G, C63G, C64G, C65G, C66G
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N3C) \\sim Ueq, Uanis(N2A) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.002
Uanis(C11) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C29) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C41C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C52) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C24A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C61E) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C55G) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C54C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C91B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C83B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C33C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C84A) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C65E) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C66E) \\sim Ueq, Uanis(C63E) \\sim Ueq, Uanis(C62E) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.002
Uanis(C20A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C82) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(N2A) \\sim Ueq, Uanis(C16A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C42B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C43B) \\sim Ueq, Uanis(C43F) \\sim Ueq, Uanis(C44B) \\sim Ueq,
Uanis(C44F) \\sim Ueq, Uanis(C45F) \\sim Ueq, Uanis(C45B) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.002
Uanis(C46F) \\sim Ueq, Uanis(C42F) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C96G) \\sim Ueq, Uanis(C95G) \\sim Ueq, Uanis(C94G) \\sim Ueq,
Uanis(C93G) \\sim Ueq, Uanis(C92G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C20G) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C95A) \\sim Ueq, Uanis(C96A) \\sim Ueq, Uanis(C94A) \\sim Ueq,
Uanis(C93A) \\sim Ueq, Uanis(C92A) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C66C) \\sim Ueq, Uanis(C65G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C65C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
Uanis(C62C) \\sim Ueq, Uanis(C62G) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.002
Uanis(C25C) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C2A, C3A, C4A, C5A, C6A, C7A, C8A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C71A, C72A, C73A, C74A, C75A, C76A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1, C71, C72, C73, C74, C75, C76
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1C, Cu1C, C1C, C2C, C3C, C4C, C5C, C6C, C7C, C8C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O3S, C1S, C2S, C4S, C5S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13S, C11S, C12S, C14S, C15S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19B, C20B, C21B, C51B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 I1, Cu1, C1, C2, C3, C4, C5, C6, C7, C8, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ir1, N1, N2, N3, C11, C12, C13, C14, C15, C16, C17, C18, C19, C20, C21, C22,
 C23, C24, C25, C30, C31, C32, C33, C34, C35, C36, C41, C42, C43, C44, C45, C46,
  C61, C62, C63, C64, C65, C66
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Ir1B, C1B, C2B, C3B, C4B, C5B, C6B, C7B, C8B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C30A, C31A, C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1A, C11A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25B, C61B, C62B, C63B, C64B, C65B, C66B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C91A, C92E, C93E, C94E, C95E, C96E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1A, C91A, C92A, C93A, C94A, C95A, C96A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25A, C61A, C62A, C63A, C64A, C65A, C66A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 P1C, C91C, C92C, C93C, C94C, C95C, C96C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15B, C41B, C42B, C43B, C44B, C45B, C46B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C61E, C62E, C63E, C64E, C65E, C66E
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20A, C51A, C52A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C19A, C20A, C21A, C51A, C52A, C53A, C54A, C55A, C56A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C15B, C41F, C42F, C43F, C44F, C45F, C46F
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C91C, C92G, C93G, C94G, C95G, C96G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20C, C51G, C52G, C53G, C54G, C55G, C56G
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20C, C51C, C52C, C53C, C54C, C55C, C56C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 N1C, N2C, N3C, C11C, C12C, C13C, C14C, C15C, C16C, C17C, C18C, C19C, C20C,
 C21C, C22C, C23C, C24C, C30C, C31C, C32C, C34C, C35C, C36C, C51C, C52C, C53C,
 C54C, C55C, C56C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C20G, C51C, C52C, C53C, C54C, C55C, C56C
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C25C, C61G, C62G, C63G, C64G, C65G, C66G
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
 C25C, C61C, C62C, C63C, C64C, C65C, C66C
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
6. Others
 Fixed Sof: C61A(0.6) C61E(0.4) C62A(0.6) H62A(0.6) C62E(0.4) H62E(0.4)
 C63A(0.6) H63A(0.6) C63E(0.4) H63E(0.4) C64A(0.6) H64A(0.6) C64E(0.4)
 H64E(0.4) C65A(0.6) H65A(0.6) C65E(0.4) H65E(0.4) C66A(0.6) H66A(0.6)
 C66E(0.4) H66E(0.4) C92A(0.55) H92A(0.55) C92E(0.45) H92E(0.45) C93A(0.55)
 H93A(0.55) C93E(0.45) H93E(0.45) C94A(0.55) H94A(0.55) C94E(0.45) H94E(0.45)
 C95A(0.55) H95A(0.55) C95E(0.45) H95E(0.45) C96A(0.55) H96A(0.55) C96E(0.45)
 H96E(0.45) C41B(0.4) C41F(0.6) C42B(0.4) H42B(0.4) C42F(0.6) H42F(0.6)
 C43B(0.4) H43B(0.4) C43F(0.6) H43F(0.6) C44B(0.4) H44B(0.4) C44F(0.6)
 H44F(0.6) C45B(0.4) H45B(0.4) C45F(0.6) H45F(0.6) C46B(0.4) H46B(0.4)
 C46F(0.6) H46F(0.6) C20G(0.55) C20C(0.45) C51C(0.6) C51G(0.4) C52C(0.6)
 H52C(0.6) C52G(0.4) H52G(0.4) C53C(0.6) H53C(0.6) C53G(0.4) H53G(0.4)
 C54C(0.6) H54C(0.6) C54G(0.4) H54G(0.4) C55C(0.6) H55C(0.6) C55G(0.4)
 H55G(0.4) C56C(0.6) H56C(0.6) C56G(0.4) H56G(0.4) C61C(0.55) C61G(0.45)
 C62C(0.55) H62C(0.55) C62G(0.45) H62G(0.45) C63C(0.55) H63C(0.55) C63G(0.45)
 H63G(0.45) C64C(0.55) H64C(0.55) C64G(0.45) H64G(0.45) C65C(0.55) H65C(0.55)
 C65G(0.45) H65G(0.45) C66C(0.55) H66C(0.55) C66G(0.45) H66G(0.45) C92C(0.5)
 H92C(0.5) C92G(0.5) H92G(0.5) C93C(0.5) H93C(0.5) C93G(0.5) H93G(0.5)
 C94C(0.5) H94C(0.5) C94G(0.5) H94G(0.5) C95C(0.5) H95C(0.5) C95G(0.5)
 H95G(0.5) C96C(0.5) H96C(0.5) C96G(0.5) H96G(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C4S(H4SA,H4SB), C12S(H12D,H12E), C14S(H14A,H14B)
7.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17),
 C18(H18), C22(H22), C23(H23), C27(H27), C28(H28), C32(H32), C33(H33), C34(H34),
  C35(H35), C36(H36), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C62(H62), C63(H63), C64(H64),
  C65(H65), C66(H66), C72(H72), C73(H73), C74(H74), C75(H75), C76(H76),
 C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C92(H92), C93(H93), C94(H94),
  C95(H95), C96(H96), C4A(H4A), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A),
 C12A(H12A), C13A(H13A), C17A(H17A), C18A(H18A), C22A(H22A), C23A(H23A),
 C27A(H27A), C28A(H28A), C32A(H32A), C33A(H33A), C34A(H34A), C35A(H35A),
 C36A(H36A), C42A(H42A), C43A(H43A), C44A(H44A), C45A(H45A), C46A(H46A),
 C52A(H52A), C53A(H53A), C54A(H54A), C55A(H55A), C56A(H56A), C62A(H62A),
 C62E(H62E), C63A(H63A), C63E(H63E), C64A(H64A), C64E(H64E), C65A(H65A),
 C65E(H65E), C66A(H66A), C66E(H66E), C72A(H72A), C73A(H73A), C74A(H74A),
 C75A(H75A), C76A(H76A), C82A(H82A), C83A(H83A), C84A(H84A), C85A(H85A),
 C86A(H86A), C92A(H92A), C92E(H92E), C93A(H93A), C93E(H93E), C94A(H94A),
 C94E(H94E), C95A(H95A), C95E(H95E), C96A(H96A), C96E(H96E), C4B(H4B), C5B(H5B),
  C6B(H6B), C7B(H7B), C8B(H8B), C12B(H12B), C13B(H13B), C17B(H17B), C18B(H18B),
 C22B(H22B), C23B(H23B), C27B(H27B), C28B(H28B), C32B(H32B), C33B(H33B),
 C34B(H34B), C35B(H35B), C36B(H36B), C42B(H42B), C42F(H42F), C43B(H43B),
 C43F(H43F), C44B(H44B), C44F(H44F), C45B(H45B), C45F(H45F), C46B(H46B),
 C46F(H46F), C52B(H52B), C53B(H53B), C54B(H54B), C55B(H55B), C56B(H56B),
 C62B(H62B), C63B(H63B), C64B(H64B), C65B(H65B), C66B(H66B), C72B(H72B),
 C73B(H73B), C74B(H74B), C75B(H75B), C76B(H76B), C82B(H82B), C83B(H83B),
 C84B(H84B), C85B(H85B), C86B(H86B), C92B(H92B), C93B(H93B), C94B(H94B),
 C95B(H95B), C96B(H96B), C4C(H4C), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C),
 C12C(H12C), C13C(H13C), C17C(H17C), C18C(H18C), C22C(H22C), C23C(H23C),
 C27C(H27C), C28C(H28C), C32C(H32C), C33C(H33C), C34C(H34C), C35C(H35C),
 C36C(H36C), C42C(H42C), C43C(H43C), C44C(H44C), C45C(H45C), C46C(H46C),
 C52C(H52C), C52G(H52G), C53C(H53C), C53G(H53G), C54C(H54C), C54G(H54G),
 C55C(H55C), C55G(H55G), C56C(H56C), C56G(H56G), C62C(H62C), C62G(H62G),
 C63C(H63C), C63G(H63G), C64C(H64C), C64G(H64G), C65C(H65C), C65G(H65G),
 C66C(H66C), C66G(H66G), C72C(H72C), C73C(H73C), C74C(H74C), C75C(H75C),
 C76C(H76C), C82C(H82C), C83C(H83C), C84C(H84C), C85C(H85C), C86C(H86C),
 C92C(H92C), C92G(H92G), C93C(H93C), C93G(H93G), C94C(H94C), C94G(H94G),
 C95C(H95C), C95G(H95G), C96C(H96C), C96G(H96G)
7.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C5S(H5SA,H5SB,H5SC), C11S(H11A,H11B,H11C), C15S(H15A,
 H15B,H15C)
;
_shelx_res_checksum              28112
_olex2_submission_special_instructions 'No special instructions were received'