Single-molecule junctions of multinuclear organometallic wires: long-range carrier transport brought about by metal‒metal interaction
Tanaka, Yuya; Kato, Yuya; Sugimoto, Kaho; Kawano, Reo; Tada, Tomofumi; Fujii, Shintaro; Kiguchi, Manabu; Akita, Munetaka; Chemical Science 12 (2021) 4338–4344; doi:10.1039/D0SC06613C

data_1560301
_publ_section_title
;
 Single-molecule junctions of multinuclear organometallic wires:
 long-range carrier transport brought about by metal--metal interaction
;
_journal_issue                   12
_journal_name_full               'Chemical Science'
_journal_page_first              4338
_journal_page_last               4344
_journal_paper_doi               10.1039/D0SC06613C
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C126 H106 N2 P8 Ru2 S, 3(C6 H6)'
_chemical_formula_sum            'C144 H124 N2 P8 Ru2 S'
_chemical_formula_weight         2364.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-05-28
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2021-02-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.3115(7)
_cell_length_b                   44.5483(14)
_cell_length_c                   10.2350(2)
_cell_measurement_reflns_used    13521
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.9530
_cell_measurement_theta_min      3.5600
_cell_volume                     11540.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -84.00 -43.00   0.50   47.35    --  -42.30 136.00  37.00   82
  2  \w    -69.00 -31.00   0.50  189.38    -- -102.00  61.00  90.00   76
  3  \w     -7.00  37.00   0.50   47.35    --  -42.30   7.00  12.00   88
  4  \w    -24.00  28.00   0.50   47.35    --  -42.30  19.00 -30.00  104
  5  \w    -20.00  21.00   0.50   47.35    --  -42.30  19.00-120.00   82
  6  \w   -129.00 -54.00   0.50  189.38    -- -102.00 150.00 -61.00  150
  7  \w   -175.00-119.00   0.50  189.38    -- -102.00-132.00 151.00  112
  8  \w     31.00 148.00   0.50  189.38    --  106.13   7.00  12.00  234
  9  \w     65.00  91.00   0.50  189.38    --  106.13 -94.00-120.00   52
 10  \w     38.00  63.00   0.50  189.38    --  106.13 -61.00-180.00   50
 11  \w     32.00  59.00   0.50  189.38    --  106.13 -61.00 -60.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0605157000
_diffrn_orient_matrix_UB_12      -0.0035886000
_diffrn_orient_matrix_UB_13      0.0035493000
_diffrn_orient_matrix_UB_21      -0.0063802000
_diffrn_orient_matrix_UB_22      0.0342231000
_diffrn_orient_matrix_UB_23      -0.0144764000
_diffrn_orient_matrix_UB_31      -0.0008665000
_diffrn_orient_matrix_UB_32      -0.0034202000
_diffrn_orient_matrix_UB_33      -0.1498156000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0469
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            36780
_diffrn_reflns_point_group_measured_fraction_full 0.731
_diffrn_reflns_point_group_measured_fraction_max 0.689
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.874
_diffrn_reflns_theta_min         3.451
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.757
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_description       needle
_exptl_crystal_F_000             4904
_exptl_crystal_preparation       'Recrystalllization from benzene and MeOH'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.907
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
;
 Flack x determined using 3050 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(8)
_refine_ls_extinction_coef       0.00006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1588
_refine_ls_number_reflns         23723
_refine_ls_number_restraints     2831
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1024P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1520
_reflns_Friedel_coverage         0.385
_reflns_Friedel_fraction_full    0.442
_reflns_Friedel_fraction_max     0.407
_reflns_number_gt                12914
_reflns_number_total             23723
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sc06613c2.cif
_cod_data_source_block           ru2py
_cod_depositor_comments
'Adding full bibliography for 1560301--1560303.cif.'
_cod_database_code               1560301
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Ru P C N H S'
_diffrn_oxdiff_digest_frames
;
01a56a570a787c33f8ade46533f20c44bf000259c31
;
_diffrn_oxdiff_digest_hkl
;
011ca1d6e92f36ee513380b2d439e269eda17d
;
_reflns_odcompleteness_completeness 98.68
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 P5-C53 \\sim P5-C53A
 with sigma of 0.02
 C55-C56 \\sim C55A-C56A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C53-C58 \\sim C53A-C58A
 with sigma of 0.02
 C57-C58 \\sim C57A-C58A
 with sigma of 0.02
 P5-C54 \\sim P5-C54A
 with sigma of 0.04
 P5-C58 \\sim P5-C58A
 with sigma of 0.04
 C55-C53 \\sim C55A-C53A
 with sigma of 0.04
 C55-C57 \\sim C55A-C57A
 with sigma of 0.04
 C56-C54 \\sim C56A-C54A
 with sigma of 0.04
 C56-C58 \\sim C56A-C58A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C54-C58 \\sim C54A-C58A
 with sigma of 0.04
 P5-C59 \\sim P5-C59A
 with sigma of 0.02
 C59-C60 \\sim C59A-C60A
 with sigma of 0.02
 C59-C64 \\sim C59A-C64A
 with sigma of 0.02
 C60-C61 \\sim C60A-C61A
 with sigma of 0.02
 C64-C63 \\sim C64A-C63A
 with sigma of 0.02
 C63-C62 \\sim C63A-C62A
 with sigma of 0.02
 C62-C61 \\sim C62A-C61A
 with sigma of 0.02
 P5-C60 \\sim P5-C60A
 with sigma of 0.04
 P5-C64 \\sim P5-C64A
 with sigma of 0.04
 C59-C63 \\sim C59A-C63A
 with sigma of 0.04
 C59-C61 \\sim C59A-C61A
 with sigma of 0.04
 C60-C64 \\sim C60A-C64A
 with sigma of 0.04
 C60-C62 \\sim C60A-C62A
 with sigma of 0.04
 C64-C62 \\sim C64A-C62A
 with sigma of 0.04
 C63-C61 \\sim C63A-C61A
 with sigma of 0.04
 P6-C66 \\sim P6-C66A
 with sigma of 0.02
 P5-C65 \\sim P5-C65A
 with sigma of 0.02
 C66-C65 \\sim C66A-C65A
 with sigma of 0.02
 P6-C65 \\sim P6-C65A
 with sigma of 0.04
 P5-C66 \\sim P5-C66A
 with sigma of 0.04
 P6-C67 \\sim P6-C67A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C67-C72 \\sim C67A-C72A
 with sigma of 0.02
 C68-C69 \\sim C68A-C69A
 with sigma of 0.02
 C72-C71 \\sim C72A-C71A
 with sigma of 0.02
 C69-C70 \\sim C69A-C70A
 with sigma of 0.02
 C71-C70 \\sim C71A-C70A
 with sigma of 0.02
 P6-C68 \\sim P6-C68A
 with sigma of 0.04
 P6-C72 \\sim P6-C72A
 with sigma of 0.04
 C67-C69 \\sim C67A-C69A
 with sigma of 0.04
 C67-C71 \\sim C67A-C71A
 with sigma of 0.04
 C68-C72 \\sim C68A-C72A
 with sigma of 0.04
 C68-C70 \\sim C68A-C70A
 with sigma of 0.04
 C72-C70 \\sim C72A-C70A
 with sigma of 0.04
 C69-C71 \\sim C69A-C71A
 with sigma of 0.04
 P6-C73 \\sim P6-C73A
 with sigma of 0.02
 C78-C77 \\sim C78A-C77A
 with sigma of 0.02
 C74-C75 \\sim C74A-C75A
 with sigma of 0.02
 C77-C76 \\sim C77A-C76A
 with sigma of 0.02
 C75-C76 \\sim C75A-C76A
 with sigma of 0.02
 P6-C78 \\sim P6-C78A
 with sigma of 0.04
 P6-C74 \\sim P6-C74A
 with sigma of 0.04
 C78-C74 \\sim C78A-C74A
 with sigma of 0.04
 C78-C76 \\sim C78A-C76A
 with sigma of 0.04
 C74-C76 \\sim C74A-C76A
 with sigma of 0.04
 C77-C75 \\sim C77A-C75A
 with sigma of 0.04
 C78-C73 \\sim C78A-C73A
 with sigma of 0.02
 C73-C74 \\sim C73A-C74A
 with sigma of 0.02
 C73-C77 \\sim C73A-C77A
 with sigma of 0.04
 C73-C75 \\sim C73A-C75A
 with sigma of 0.04
3. Rigid bond restraints
 C21, Ru1, P7, P8, P6, P5, C105, C120, C85, C79, C91, C99, C93, C92, C73, C67,
 C66, C66A, C67A, C73A, C59, C53, C65, C53A, C59A, C65A, C106, C121, C90, C86,
 C80, C84, C100, C104, C98, C94, C78, C74, C68, C72, C68A, C72A, C74A, C78A,
 C60, C64, C54, C58, C54A, C58A, C60A, C64A, C107, C122, C89, C87, C81, C83,
 C101, C103, C97, C95, C77, C75, C69, C71, C69A, C71A, C75A, C77A, C61, C63,
 C55, C57, C55A, C57A, C61A, C63A, S1, C108, C123, C126, C88, C82, C102, C96,
 C76, C70, C70A, C76A, C62, C56, C56A, C62A, C110, C109, C124, C125, C111, N2,
 C112, Ru2, P1, P4, P2, P3, C113, C7, C1, C13, C41, C40, C47, C15, C14, C27,
 C33, C39, C114, C8, C12, C6, C2, C46, C42, C52, C48, C16, C20, C22, C26, C32,
 C28, C38, C34, C115, C9, C11, C5, C3, C45, C43, C51, C49, C17, C19, C23, C25,
 C31, C29, C37, C35, C119, C116, C10, C4, C44, C50, C18, C24, C30, C36, C118,
 C117, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C24 \\sim Ru1 \\sim P7 \\sim P8 \\sim P6 \\sim P5 \\sim C105 \\sim C120 \\sim
C85 \\sim C79 \\sim C91 \\sim C99 \\sim C93 \\sim C92 \\sim C73 \\sim C67 \\sim
C66 \\sim C66A \\sim C67A \\sim C73A \\sim C59 \\sim C53 \\sim C65 \\sim C53A
\\sim C59A \\sim C65A \\sim C106 \\sim C121 \\sim C90 \\sim C86 \\sim C80 \\sim
C84 \\sim C100 \\sim C104 \\sim C98 \\sim C94 \\sim C78 \\sim C74 \\sim C68
\\sim C72 \\sim C68A \\sim C72A \\sim C74A \\sim C78A \\sim C60 \\sim C64 \\sim
C54 \\sim C58 \\sim C54A \\sim C58A \\sim C60A \\sim C64A \\sim C107 \\sim C122
\\sim C89 \\sim C87 \\sim C81 \\sim C83 \\sim C101 \\sim C103 \\sim C97 \\sim
C95 \\sim C77 \\sim C75 \\sim C69 \\sim C71 \\sim C69A \\sim C71A \\sim C75A
\\sim C77A \\sim C61 \\sim C63 \\sim C55 \\sim C57 \\sim C55A \\sim C57A \\sim
C61A \\sim C63A \\sim S1 \\sim C108 \\sim C123 \\sim C126 \\sim C88 \\sim C82
\\sim C102 \\sim C96 \\sim C76 \\sim C70 \\sim C70A \\sim C76A \\sim C62 \\sim
C56 \\sim C56A \\sim C62A \\sim C110 \\sim C109 \\sim C124 \\sim C125 \\sim
C111 \\sim N2 \\sim C112 \\sim Ru2 \\sim P1 \\sim P4 \\sim P2 \\sim P3 \\sim
C113 \\sim C7 \\sim C1 \\sim C13 \\sim C41 \\sim C40 \\sim C47 \\sim C15 \\sim
C21 \\sim C14 \\sim C27 \\sim C33 \\sim C39 \\sim C114 \\sim C8 \\sim C12 \\sim
C6 \\sim C2 \\sim C46 \\sim C42 \\sim C52 \\sim C48 \\sim C16 \\sim C20 \\sim
C22 \\sim C26 \\sim C32 \\sim C28 \\sim C38 \\sim C34 \\sim C115 \\sim C9 \\sim
C11 \\sim C5 \\sim C3 \\sim C45 \\sim C43 \\sim C51 \\sim C49 \\sim C17 \\sim
C19 \\sim C23 \\sim C25 \\sim C31 \\sim C29 \\sim C37 \\sim C35 \\sim C119
\\sim C116 \\sim C10 \\sim C4 \\sim C44 \\sim C50 \\sim C18 \\sim C30 \\sim C36
\\sim C118 \\sim C117 \\sim N1: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C73) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.003 and
sigma for terminal atoms of 0.006
Uanis(C133) \\sim Ueq, Uanis(C134) \\sim Ueq, Uanis(C135) \\sim Ueq,
Uanis(C136) \\sim Ueq, Uanis(C137) \\sim Ueq, Uanis(C138) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(Ru1) \\sim Ueq, Uanis(P7) \\sim Ueq, Uanis(P8) \\sim Ueq, Uanis(P6) \\sim
Ueq, Uanis(P5) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C85) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C99)
\\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C73) \\sim Ueq,
Uanis(C67) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C66A) \\sim Ueq, Uanis(C67A)
\\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C65) \\sim Ueq,
Uanis(C53A) \\sim Ueq, Uanis(C59A) \\sim Ueq, Uanis(C65A) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C86)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C100) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C68A) \\sim Ueq, Uanis(C72A) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C54A) \\sim Ueq,
Uanis(C58A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C64A) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C122) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C87)
\\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C101) \\sim Ueq,
Uanis(C103) \\sim Ueq, Uanis(C97) \\sim Ueq, Uanis(C95) \\sim Ueq, Uanis(C77)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C71) \\sim Ueq,
Uanis(C69A) \\sim Ueq, Uanis(C71A) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C55A) \\sim Ueq,
Uanis(C57A) \\sim Ueq, Uanis(C61A) \\sim Ueq, Uanis(C63A) \\sim Ueq, Uanis(S1)
\\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C123) \\sim Ueq, Uanis(C126) \\sim Ueq,
Uanis(C88) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C96)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C70A) \\sim Ueq,
Uanis(C76A) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C56A)
\\sim Ueq, Uanis(C62A) \\sim Ueq, Uanis(C110) \\sim Ueq, Uanis(C109) \\sim Ueq,
Uanis(C124) \\sim Ueq, Uanis(C125) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(N2)
\\sim Ueq, Uanis(C112) \\sim Ueq, Uanis(Ru2) \\sim Ueq, Uanis(P1) \\sim Ueq,
Uanis(P4) \\sim Ueq, Uanis(P2) \\sim Ueq, Uanis(P3) \\sim Ueq, Uanis(C113)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C13) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C27) \\sim Ueq,
Uanis(C33) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C114) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq,
Uanis(C46) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C22) \\sim Ueq,
Uanis(C26) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C38)
\\sim Ueq, Uanis(C34) \\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C45)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C49) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C25)
\\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C37) \\sim Ueq,
Uanis(C35) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C50) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C36)
\\sim Ueq, Uanis(C118) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(N1) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78A) \\sim Ueq, Uanis(C74A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C53A)=Sof(C54A)=Sof(H54A)=Sof(C55A)=Sof(H55A)=Sof(C56A)=Sof(H56A)=
 Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=1-FVAR(1)
 Sof(C55)=Sof(H55)=Sof(C56)=Sof(H56)=Sof(C53)=Sof(C54)=Sof(H54)=Sof(C57)=
 Sof(H57)=Sof(C58)=Sof(H58)=FVAR(1)
 Sof(C61A)=Sof(H61A)=Sof(C62A)=Sof(H62A)=Sof(C63A)=Sof(H63A)=Sof(C64A)=
 Sof(H64A)=Sof(C59A)=Sof(C60A)=Sof(H60A)=1-FVAR(2)
 Sof(C59)=Sof(C60)=Sof(H60)=Sof(C61)=Sof(H61)=Sof(C62)=Sof(H62)=Sof(C63)=
 Sof(H63)=Sof(C64)=Sof(H64)=FVAR(2)
 Sof(C66A)=Sof(H66C)=Sof(H66D)=Sof(C65A)=Sof(H65C)=Sof(H65D)=1-FVAR(3)
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(C65)=Sof(H65A)=Sof(H65B)=FVAR(3)
 Sof(C67A)=Sof(C68A)=Sof(H68A)=Sof(C69A)=Sof(H69A)=Sof(C70A)=Sof(H70A)=
 Sof(C71A)=Sof(H71A)=Sof(C72A)=Sof(H72A)=1-FVAR(4)
 Sof(C67)=Sof(C68)=Sof(H68)=Sof(C72)=Sof(H72)=Sof(C69)=Sof(H69)=Sof(C71)=
 Sof(H71)=Sof(C70)=Sof(H70)=FVAR(4)
 Sof(C73A)=Sof(C74A)=Sof(H74A)=Sof(C75A)=Sof(H75A)=Sof(C76A)=Sof(H76A)=
 Sof(C77A)=Sof(H77A)=Sof(C78A)=Sof(H78A)=1-FVAR(5)
 Sof(C78)=Sof(H78)=Sof(C73)=Sof(C74)=Sof(H74)=Sof(C77)=Sof(H77)=Sof(C75)=
 Sof(H75)=Sof(C76)=Sof(H76)=FVAR(5)
6.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C40(H40A,H40B), C14(H14A,H14B), C39(H39A,H39B), C92(H92A,
 H92B), C13(H13A,H13B), C66(H66A,H66B), C65(H65A,H65B), C66A(H66C,H66D),
 C65A(H65C,H65D)
6.b Aromatic/amide H refined with riding coordinates:
 C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C98(H98), C80(H80),
 C109(H109), C108(H108), C32(H32), C94(H94), C78(H78), C52(H52), C96(H96),
 C16(H16), C51(H51), C28(H28), C20(H20), C74(H74), C77(H77), C23(H23), C22(H22),
  C90(H90), C44(H44), C87(H87), C38(H38), C97(H97), C46(H46), C37(H37),
 C25(H25), C45(H45), C26(H26), C42(H42), C84(H84), C100(H100), C88(H88),
 C31(H31), C123(H123), C17(H17), C18(H18), C6(H6), C49(H49), C81(H81), C50(H50),
  C68(H68), C86(H86), C95(H95), C89(H89), C11(H11), C101(H101), C104(H104),
 C29(H29), C30(H30), C8(H8), C24(H24), C83(H83), C34(H34), C2(H2), C3(H3),
 C12(H12), C48(H48), C10(H10), C72(H72), C55(H55), C9(H9), C69(H69), C102(H102),
  C75(H75), C124(H124), C19(H19), C119(H119), C35(H35), C36(H36), C132(H132),
 C43(H43), C118(H118), C137(H137), C116(H116), C76(H76), C71(H71), C5(H5),
 C82(H82), C4(H4), C56(H56), C70(H70), C134(H134), C131(H131), C126(H126),
 C135(H135), C103(H103), C129(H129), C117(H117), C130(H130), C54(H54),
 C136(H136), C128(H128), C138(H138), C127(H127), C133(H133), C125(H125),
 C57(H57), C58(H58), C140(H140), C139(H139), C144(H144), C143(H143), C142(H142),
  C141(H141), C54A(H54A), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A),
 C61A(H61A), C62A(H62A), C63A(H63A), C64A(H64A), C60A(H60A), C68A(H68A),
 C69A(H69A), C70A(H70A), C71A(H71A), C72A(H72A), C74A(H74A), C75A(H75A),
 C76A(H76A), C77A(H77A), C78A(H78A)
6.c Fitted hexagon refined as free rotating group:
 C59(C60,C61,C62,C63,C64), C140(C139,C144,C143,C142,C141), C61A(C62A,C63A,C64A,
 C59A,C60A)
;