Heterobimetallic ruthenium-zinc complexes with bulky N-heterocyclic carbenes: syntheses, structures and reactivity.
Espinal-Viguri, Maialen; Varela-Izquierdo, Victor; Miloserdov, Fedor M.; Riddlestone, Ian M.; Mahon, Mary F.; Whittlesey, Michael K.; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4176–4189; doi:10.1039/c8dt05023f

data_7049057
_publ_section_title
;
 Heterobimetallic ruthenium-zinc complexes with bulky N-heterocyclic
 carbenes: syntheses, structures and reactivity.
;
_journal_issue                   13
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4176
_journal_page_last               4189
_journal_paper_doi               10.1039/c8dt05023f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C27 H40 N4 O6 Ru, C32 H12 B F24'
_chemical_formula_sum            'C59 H52 B F24 N4 O6 Ru'
_chemical_formula_weight         1480.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-11-30 deposited with the CCDC.    2019-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                112.078(1)
_cell_angle_beta                 103.002(1)
_cell_angle_gamma                96.389(1)
_cell_formula_units_Z            2
_cell_length_a                   9.9024(1)
_cell_length_b                   18.4531(2)
_cell_length_c                   19.4882(3)
_cell_measurement_reflns_used    25248
_cell_measurement_temperature    149.9(3)
_cell_measurement_theta_max      73.1220
_cell_measurement_theta_min      4.3730
_cell_volume                     3138.81(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62311
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.581
_diffrn_reflns_theta_min         2.818
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.144
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90214
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1494
_exptl_crystal_size_max          0.283
_exptl_crystal_size_mid          0.229
_exptl_crystal_size_min          0.094
_refine_diff_density_max         1.462
_refine_diff_density_min         -1.045
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1493
_refine_ls_number_reflns         12599
_refine_ls_number_restraints     2804
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0530
_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^)+(0.0939P)^2^+2.9076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1471
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11445
_reflns_number_total             12599
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt05023f2.cif
_cod_data_source_block           s18mkw13
_cod_depositor_comments
'Adding full bibliography for 7049052--7049061.cif.'
_cod_original_cell_volume        3138.80(7)
_cod_database_code               7049057
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'yellow block'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F19A-C58A = F20A-C58A = F21A-C58A = F1-C43 = F2-C43 = F3-C43 = F18A-C35A =
 F17A-C35A = F16A-C35A = F12A-C50A = F11A-C50A = F10A-C50A = F6A-C42A = F4A-
 C42A = F5A-C42A = F7A-C51A = F8A-C51A = F9A-C51A = F24A-C59A = F23A-C59A =
 F22A-C59A = F15A-C34A = F14A-C34A = F13A-C34A
 1.34 with sigma of 0.005
 F20A-F19A = F20A-F21A = F19A-F21A = F24A-F23A = F23A-F22A = F24A-F22A = F5A-
 F4A = F5A-F6A = F4A-F6A = F1-F2 = F2-F3 = F1-F3 = F14A-F15A = F15A-F13A = F18A-
 F16A = F18A-F17A = F16A-F17A = F9A-F7A = F7A-F8A = F8A-F9A = F12A-F10A = F10A-
 F11A = F11A-F12A = F22-F24 = F23-F22 = F23-F24 = F14A-F13A
 2.15 with sigma of 0.005
 C30A-F15A = C30A-F14A = F13A-C30A = F23A-C56A = C56A-F22A = F22A-C56A
 2.43 with sigma of 0.01
 C34A-C31A = C34A-C29A
 2.51 with sigma of 0.005
 F24-C59 = F22-C59 = F23-C59
 1.34 with sigma of 0.005
 C24-C26 \\sim C24-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27
 with sigma of 0.02
 F7-C51 \\sim F7A-C51A
 with sigma of 0.02
 F8-C51 \\sim F8A-C51A
 with sigma of 0.02
 F9-C51 \\sim F9A-C51A
 with sigma of 0.02
 F10-C50 \\sim F10A-C50A
 with sigma of 0.02
 F11-C50 \\sim F11A-C50A
 with sigma of 0.02
 F12-C50 \\sim F12A-C50A
 with sigma of 0.02
 F13-C34 \\sim F13A-C34A
 with sigma of 0.02
 F14-C34 \\sim F14A-C34A
 with sigma of 0.02
 F15-C34 \\sim F15A-C34A
 with sigma of 0.02
 F16-C35 \\sim F16A-C35A
 with sigma of 0.02
 F17-C35 \\sim F17A-C35A
 with sigma of 0.02
 F18-C35 \\sim F18A-C35A
 with sigma of 0.02
 F19-C58 \\sim F19A-C58A
 with sigma of 0.02
 F20-C58 \\sim F20A-C58A
 with sigma of 0.02
 F21-C58 \\sim F21A-C58A
 with sigma of 0.02
 F22-C59 \\sim F22A-C59A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C28-C33 \\sim C28A-C33A
 with sigma of 0.02
 C28-B1 \\sim C28A-B1
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C34 \\sim C30A-C34A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C32-C33 \\sim C32A-C33A
 with sigma of 0.02
 C32-C35 \\sim C32A-C35A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C44-C49 \\sim C44A-C49A
 with sigma of 0.02
 C44-B1 \\sim C44A-B1
 with sigma of 0.02
 C45-C46 \\sim C45A-C46A
 with sigma of 0.02
 C46-C47 \\sim C46A-C47A
 with sigma of 0.02
 C46-C50 \\sim C46A-C50A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49A
 with sigma of 0.02
 C48-C51 \\sim C48A-C51A
 with sigma of 0.02
 C52-C53 \\sim C52A-C53A
 with sigma of 0.02
 C52-C57 \\sim C52A-C57A
 with sigma of 0.02
 C52-B1 \\sim C52A-B1
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C54-C55 \\sim C54A-C55A
 with sigma of 0.02
 C54-C58 \\sim C54A-C58A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C56-C59 \\sim C56A-C59A
 with sigma of 0.02
 F7-F8 \\sim F7A-F8A
 with sigma of 0.04
 F7-F9 \\sim F7A-F9A
 with sigma of 0.04
 F7-C48 \\sim F7A-C48A
 with sigma of 0.04
 F8-F9 \\sim F8A-F9A
 with sigma of 0.04
 F8-C48 \\sim F8A-C48A
 with sigma of 0.04
 F9-C48 \\sim F9A-C48A
 with sigma of 0.04
 F10-F11 \\sim F10A-F11A
 with sigma of 0.04
 F10-F12 \\sim F10A-F12A
 with sigma of 0.04
 F10-C46 \\sim F10A-C46A
 with sigma of 0.04
 F11-F12 \\sim F11A-F12A
 with sigma of 0.04
 F11-C46 \\sim F11A-C46A
 with sigma of 0.04
 F12-C46 \\sim F12A-C46A
 with sigma of 0.04
 F13-F14 \\sim F13A-F14A
 with sigma of 0.04
 F13-F15 \\sim F13A-F15A
 with sigma of 0.04
 F13-C30 \\sim F13A-C30A
 with sigma of 0.04
 F14-F15 \\sim F14A-F15A
 with sigma of 0.04
 F14-C30 \\sim F14A-C30A
 with sigma of 0.04
 F15-C30 \\sim F15A-C30A
 with sigma of 0.04
 F16-F17 \\sim F16A-F17A
 with sigma of 0.04
 F16-F18 \\sim F16A-F18A
 with sigma of 0.04
 F16-C32 \\sim F16A-C32A
 with sigma of 0.04
 F17-F18 \\sim F17A-F18A
 with sigma of 0.04
 F17-C32 \\sim F17A-C32A
 with sigma of 0.04
 F18-C32 \\sim F18A-C32A
 with sigma of 0.04
 F19-F20 \\sim F19A-F20A
 with sigma of 0.04
 F19-F21 \\sim F19A-F21A
 with sigma of 0.04
 F19-C54 \\sim F19A-C54A
 with sigma of 0.04
 F20-F21 \\sim F20A-F21A
 with sigma of 0.04
 F20-C54 \\sim F20A-C54A
 with sigma of 0.04
 F21-C54 \\sim F21A-C54A
 with sigma of 0.04
 F22-F23 \\sim F22A-F23A
 with sigma of 0.04
 F22-F24 \\sim F22A-F24A
 with sigma of 0.04
 F22-C56 \\sim F22A-C56A
 with sigma of 0.04
 F23-F24 \\sim F23A-F24A
 with sigma of 0.04
 F23-C56 \\sim F23A-C56A
 with sigma of 0.04
 F23-C59 \\sim F23A-C59A
 with sigma of 0.04
 F24-C56 \\sim F24A-C56A
 with sigma of 0.04
 F24-C59 \\sim F24A-C59A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C28-C32 \\sim C28A-C32A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C29-C33 \\sim C29A-C33A
 with sigma of 0.04
 C29-C34 \\sim C29A-C34A
 with sigma of 0.04
 C29-B1 \\sim C29A-B1
 with sigma of 0.04
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C31-C34 \\sim C31A-C34A
 with sigma of 0.04
 C31-C35 \\sim C31A-C35A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C33-B1 \\sim C33A-B1
 with sigma of 0.04
 C44-C46 \\sim C44A-C46A
 with sigma of 0.04
 C44-C48 \\sim C44A-C48A
 with sigma of 0.04
 C45-C47 \\sim C45A-C47A
 with sigma of 0.04
 C45-C49 \\sim C45A-C49A
 with sigma of 0.04
 C45-C50 \\sim C45A-C50A
 with sigma of 0.04
 C45-B1 \\sim C45A-B1
 with sigma of 0.04
 C46-C48 \\sim C46A-C48A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49A
 with sigma of 0.04
 C47-C50 \\sim C47A-C50A
 with sigma of 0.04
 C47-C51 \\sim C47A-C51A
 with sigma of 0.04
 C49-C51 \\sim C49A-C51A
 with sigma of 0.04
 C49-B1 \\sim C49A-B1
 with sigma of 0.04
 C52-C54 \\sim C52A-C54A
 with sigma of 0.04
 C52-C56 \\sim C52A-C56A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C53-C58 \\sim C53A-C58A
 with sigma of 0.04
 C53-B1 \\sim C53A-B1
 with sigma of 0.04
 C54-C56 \\sim C54A-C56A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C55-C58 \\sim C55A-C58A
 with sigma of 0.04
 C55-C59 \\sim C55A-C59A
 with sigma of 0.04
 C57-C59 \\sim C57A-C59A
 with sigma of 0.04
 C57-B1 \\sim C57A-B1
 with sigma of 0.04
 F13A-F14A \\sim F14A-F15A \\sim F15A-F13A
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.02
 F4-C42 \\sim F4A-C42A
 with sigma of 0.02
 F5-C42 \\sim F5A-C42A
 with sigma of 0.02
 F6-C42 \\sim F6A-C42A
 with sigma of 0.02
 C38-C42 \\sim C38-C42A
 with sigma of 0.02
 F4-F5 \\sim F4A-F5A
 with sigma of 0.04
 F4-F6 \\sim F4A-F6A
 with sigma of 0.04
 F4-C38 \\sim F4A-C38
 with sigma of 0.04
 F5-F6 \\sim F5A-F6A
 with sigma of 0.04
 F5-C38 \\sim F5A-C38
 with sigma of 0.04
 F6-C38 \\sim F6A-C38
 with sigma of 0.04
 O1-C2 \\sim O1A-C2A
 with sigma of 0.02
 O1-C4 \\sim O1A-C4A
 with sigma of 0.02
 O2-C3 \\sim O2A-C3A
 with sigma of 0.02
 O2-C5 \\sim O2A-C5A
 with sigma of 0.02
 N1-C1 \\sim N1A-C1
 with sigma of 0.02
 N1-C2 \\sim N1A-C2A
 with sigma of 0.02
 N1-C6 \\sim N1A-C6A
 with sigma of 0.02
 N2-C1 \\sim N2A-C1
 with sigma of 0.02
 N2-C3 \\sim N2A-C3A
 with sigma of 0.02
 N2-C7 \\sim N2A-C7A
 with sigma of 0.02
 C2-C3 \\sim C2A-C3A
 with sigma of 0.02
 C4-C6 \\sim C4A-C6A
 with sigma of 0.02
 C5-C7 \\sim C5A-C7A
 with sigma of 0.02
 C6-C8 \\sim C6A-C8A
 with sigma of 0.02
 C6-C9 \\sim C6A-C9A
 with sigma of 0.02
 C7-C10 \\sim C7A-C10A
 with sigma of 0.02
 C7-C11 \\sim C7A-C11A
 with sigma of 0.02
 O1-N1 \\sim O1A-N1A
 with sigma of 0.04
 O1-C3 \\sim O1A-C3A
 with sigma of 0.04
 O1-C6 \\sim O1A-C6A
 with sigma of 0.04
 O2-N2 \\sim O2A-N2A
 with sigma of 0.04
 O2-C2 \\sim O2A-C2A
 with sigma of 0.04
 O2-C7 \\sim O2A-C7A
 with sigma of 0.04
 N1-C3 \\sim N1A-C3A
 with sigma of 0.04
 N1-C4 \\sim N1A-C4A
 with sigma of 0.04
 N1-C8 \\sim N1A-C8A
 with sigma of 0.04
 N1-C9 \\sim N1A-C9A
 with sigma of 0.04
 N2-C2 \\sim N2A-C2A
 with sigma of 0.04
 N2-C5 \\sim N2A-C5A
 with sigma of 0.04
 N2-C10 \\sim N2A-C10A
 with sigma of 0.04
 N2-C11 \\sim N2A-C11A
 with sigma of 0.04
 C1-C2 \\sim C1-C2A
 with sigma of 0.04
 C1-C3 \\sim C1-C3A
 with sigma of 0.04
 C1-C6 \\sim C1-C6A
 with sigma of 0.04
 C1-C7 \\sim C1-C7A
 with sigma of 0.04
 C2-C4 \\sim C2A-C4A
 with sigma of 0.04
 C2-C6 \\sim C2A-C6A
 with sigma of 0.04
 C3-C5 \\sim C3A-C5A
 with sigma of 0.04
 C3-C7 \\sim C3A-C7A
 with sigma of 0.04
 C4-C8 \\sim C4A-C8A
 with sigma of 0.04
 C4-C9 \\sim C4A-C9A
 with sigma of 0.04
 C5-C10 \\sim C5A-C10A
 with sigma of 0.04
 C5-C11 \\sim C5A-C11A
 with sigma of 0.04
 C8-C9 \\sim C8A-C9A
 with sigma of 0.04
 C10-C11 \\sim C10A-C11A
 with sigma of 0.04
 O3-C13 \\sim O3A-C13A
 with sigma of 0.02
 O3-C15 \\sim O3A-C15A
 with sigma of 0.02
 O4-C14 \\sim O4-C14A
 with sigma of 0.02
 O4-C16 \\sim O4-C16A
 with sigma of 0.02
 N3-C13 \\sim N3-C13A
 with sigma of 0.02
 N3-C17 \\sim N3-C17A
 with sigma of 0.02
 N4-C14 \\sim N4A-C14A
 with sigma of 0.02
 N4-C18 \\sim N4A-C18A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C16-C18 \\sim C16A-C18A
 with sigma of 0.02
 C17-C19 \\sim C17A-C19A
 with sigma of 0.02
 C17-C20 \\sim C17A-C20A
 with sigma of 0.02
 C17-C15 \\sim C17A-C15A
 with sigma of 0.02
 C18-C21 \\sim C18A-C21A
 with sigma of 0.02
 C18-C22 \\sim C18A-C22A
 with sigma of 0.02
 Ru1-N4 \\sim Ru1-N4A
 with sigma of 0.04
 O3-N3 \\sim O3A-N3
 with sigma of 0.04
 O3-C14 \\sim O3A-C14A
 with sigma of 0.04
 O3-C17 \\sim O3A-C17A
 with sigma of 0.04
 O4-N4 \\sim O4-N4A
 with sigma of 0.04
 O4-C13 \\sim O4-C13A
 with sigma of 0.04
 O4-C18 \\sim O4-C18A
 with sigma of 0.04
 N3-N4 \\sim N3-N4A
 with sigma of 0.04
 N3-C14 \\sim N3-C14A
 with sigma of 0.04
 N3-C19 \\sim N3-C19A
 with sigma of 0.04
 N3-C20 \\sim N3-C20A
 with sigma of 0.04
 N3-C15 \\sim N3-C15A
 with sigma of 0.04
 N4-C13 \\sim N4A-C13A
 with sigma of 0.04
 N4-C16 \\sim N4A-C16A
 with sigma of 0.04
 N4-C21 \\sim N4A-C21A
 with sigma of 0.04
 N4-C22 \\sim N4A-C22A
 with sigma of 0.04
 C13-C15 \\sim C13A-C15A
 with sigma of 0.04
 C14-C18 \\sim C14A-C18A
 with sigma of 0.04
 C16-C21 \\sim C16A-C21A
 with sigma of 0.04
 C16-C22 \\sim C16A-C22A
 with sigma of 0.04
 C19-C20 \\sim C19A-C20A
 with sigma of 0.04
 C19-C15 \\sim C19A-C15A
 with sigma of 0.04
 C20-C15 \\sim C20A-C15A
 with sigma of 0.04
 C21-C22 \\sim C21A-C22A
 with sigma of 0.04
 O4-C14 \\sim O4A-C14
 with sigma of 0.02
 O4-C16 \\sim O4A-C16
 with sigma of 0.02
 O4-C14A \\sim O4A-C14A
 with sigma of 0.02
 O4-C16A \\sim O4A-C16A
 with sigma of 0.02
 N3-C12 \\sim N3A-C12
 with sigma of 0.02
 N3-C13 \\sim N3A-C13
 with sigma of 0.02
 N3-C17 \\sim N3A-C17
 with sigma of 0.02
 N3-C17A \\sim N3A-C17A
 with sigma of 0.02
 N3-C13A \\sim N3A-C13A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
F19A \\sim F20A \\sim F21A \\sim C58A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
F10A \\sim F11A \\sim F12A \\sim C50A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
F22A \\sim F23A \\sim F24A \\sim C59A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.005
F13A \\sim F14A \\sim F15A \\sim C34A: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.005
F22 \\sim F23 \\sim F24 \\sim C59: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
Uanis(C42A) = Uanis(C42)
Uanis(F13A) = Uanis(F22) = Uanis(F14A)
Uanis(C34A) = Uanis(C59)
4. Others
 Fixed Sof: O1(0.5) O2(0.5) O3(0.5) O4(0.5) O1A(0.5) O2A(0.5) O3A(0.5)
 O4A(0.5) N1(0.5) N2(0.5) N3(0.5) N4(0.5) N1A(0.5) N2A(0.5) N3A(0.5) N4A(0.5)
 H24A(0.6) H24B(0.6) H24C(0.4) H24D(0.4) H27A(0.6) H27B(0.6) H27C(0.4)
 H27D(0.4) C2(0.5) C3(0.5) C4(0.5) H4A(0.5) H4B(0.5) C5(0.5) H5A(0.5) H5B(0.5)
 C6(0.5) C7(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5)
 H9C(0.5) C10(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11(0.5) H11A(0.5) H11B(0.5)
 H11C(0.5) C13(0.5) C14(0.5) C15(0.5) H15A(0.5) H15B(0.5) C16(0.5) H16A(0.5)
 H16B(0.5) C17(0.5) C18(0.5) C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20(0.5)
 H20A(0.5) H20B(0.5) H20C(0.5) C21(0.5) H21A(0.5) H21B(0.5) H21C(0.5) C22(0.5)
 H22A(0.5) H22B(0.5) H22C(0.5) C2A(0.5) C3A(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5)
 C5A(0.5) H5AA(0.5) H5AB(0.5) C6A(0.5) C7A(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5)
 H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C11A(0.5) H11D(0.5) H11E(0.5) H11F(0.5) C13A(0.5) C14A(0.5)
 C15A(0.5) H15C(0.5) H15D(0.5) C16A(0.5) H16C(0.5) H16D(0.5) C17A(0.5)
 C18A(0.5) C19A(0.5) H19D(0.5) H19E(0.5) H19F(0.5) C20A(0.5) H20D(0.5)
 H20E(0.5) H20F(0.5) C21A(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C22A(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5) C26A(0.4) H26A(0.4) H26B(0.4) C26(0.6) H26C(0.6)
 H26D(0.6) F4(0.7) F5(0.7) F6(0.7) F7(0.8) F8(0.8) F9(0.8) F10(0.8) F11(0.8)
 F12(0.8) F13(0.8) F14(0.8) F15(0.8) F16(0.8) F17(0.8) F18(0.8) F19(0.8)
 F20(0.8) F21(0.8) F22(0.8) F23(0.8) F24(0.8) F4A(0.3) F5A(0.3) F6A(0.3)
 F7A(0.2) F8A(0.2) F9A(0.2) F10A(0.2) F11A(0.2) F12A(0.2) F13A(0.2) F14A(0.2)
 F15A(0.2) F16A(0.2) F17A(0.2) F18A(0.2) F19A(0.2) F20A(0.2) F21A(0.2)
 F22A(0.2) F23A(0.2) F24A(0.2) C28(0.8) C29(0.8) H29(0.8) C30(0.8) C31(0.8)
 H31(0.8) C32(0.8) C33(0.8) H33(0.8) C34(0.8) C35(0.8) C42(0.7) C44(0.8)
 C45(0.8) H45(0.8) C46(0.8) C47(0.8) H47(0.8) C48(0.8) C49(0.8) H49(0.8)
 C50(0.8) C51(0.8) C52(0.8) C53(0.8) H53(0.8) C54(0.8) C55(0.8) H55(0.8)
 C56(0.8) C57(0.8) H57(0.8) C58(0.8) C59(0.8) C28A(0.2) C29A(0.2) H29A(0.2)
 C30A(0.2) C31A(0.2) H31A(0.2) C32A(0.2) C33A(0.2) H33A(0.2) C34A(0.2)
 C35A(0.2) C42A(0.3) C44A(0.2) C49A(0.2) H49A(0.2) C48A(0.2) C47A(0.2)
 H47A(0.2) C46A(0.2) C45A(0.2) H45A(0.2) C50A(0.2) C51A(0.2) C52A(0.2)
 C53A(0.2) H53A(0.2) C54A(0.2) C55A(0.2) H55A(0.2) C56A(0.2) C57A(0.2)
 H57A(0.2) C58A(0.2) C59A(0.2)
 Fixed U11: C26A(0.097738)
 Fixed U12: C26A(-0.004118)
 Fixed U13: C26A(0.008907)
 Fixed U22: C26A(0.06133)
 Fixed U23: C26A(-0.009329)
 Fixed U33: C26A(0.04063)
5.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C24(H24C,H24D), C25(H25A,H25B), C27(H27A,H27B), C27(H27C,
 H27D), C4(H4A,H4B), C5(H5A,H5B), C15(H15A,H15B), C16(H16A,H16B), C4A(H4AA,
 H4AB), C5A(H5AA,H5AB), C15A(H15C,H15D), C16A(H16C,H16D), C26A(H26A,H26B),
 C26(H26C,H26D)
5.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C39(H39), C41(H41), C29(H29), C31(H31), C33(H33), C45(H45),
 C47(H47), C49(H49), C53(H53), C55(H55), C57(H57), C29A(H29A), C31A(H31A),
 C33A(H33A), C49A(H49A), C47A(H47A), C45A(H45A), C53A(H53A), C55A(H55A),
 C57A(H57A)
5.c Fitted hexagon refined as free rotating group:
 C28A(C29A,C30A,C31A,C32A,C33A), C44A(C49A,C48A,C47A,C46A,C45A)
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,
 H21E,H21F), C22A(H22D,H22E,H22F)
;
_olex2_submission_special_instructions 'No special instructions were received'