Structural and spectroscopic investigations of nine-coordinate redox active lanthanide complexes with a pincer O,N,O ligand.
Mouchel Dit Leguerrier, D.; Barré, R; Bryden, M.; Imbert, D.; Philouze, C.; Jarjayes, O.; Luneau, D.; Molloy, J. K.; Thomas, F.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 8238–8246; doi:10.1039/d0dt01388a

data_7704633
_publ_section_title
;
 Structural and spectroscopic investigations of nine-coordinate redox
 active lanthanide complexes with a pincer O,N,O ligand.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8238
_journal_page_last               8246
_journal_paper_doi               10.1039/d0dt01388a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety
'C84 H120 Lu N3 O6, 0.76(C H2 Cl2), 0.5(C4 H10 O)'
_chemical_formula_sum            'C86.76 H126.51 Cl1.51 Lu N3 O6.5'
_chemical_formula_weight         1543.97
_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
_audit_creation_date             2020-02-11
_audit_creation_method
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_audit_update_record
;
2020-03-18 deposited with the CCDC.	2020-05-28 downloaded from the CCDC.
;
_cell_angle_alpha                66.58(3)
_cell_angle_beta                 88.35(3)
_cell_angle_gamma                87.91(3)
_cell_formula_units_Z            2
_cell_length_a                   13.322(3)
_cell_length_b                   17.259(4)
_cell_length_c                   20.667(4)
_cell_measurement_reflns_used    23363
_cell_measurement_temperature    200
_cell_measurement_theta_max      25.218
_cell_measurement_theta_min      1.286
_cell_volume                     4356.9(19)
_computing_cell_refinement       EvalCCD
_computing_data_collection       Collect
_computing_data_reduction        EvalCCD
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL-2016 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'APEX II'
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device       '\k-geometry 4 circles diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS-enraf-nonius KappaAPEXII'
_diffrn_measurement_method       '\p and \w scans'
_diffrn_radiation_collimation    'Montel optic'
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0880
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            23363
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.218
_diffrn_reflns_theta_max         25.218
_diffrn_reflns_theta_min         1.286
_diffrn_source                   'Incoatec ISG250'
_diffrn_source_target            Mo
_diffrn_source_type              'Microfocus sealed tube'
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.428539
_exptl_absorpt_correction_T_min  0.130468
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1682 before and 0.1188 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.1674 before and 0.1229 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       plate
_exptl_crystal_F_000             1633
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         8.173
_refine_diff_density_min         -3.557
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.679
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1721
_refine_ls_number_reflns         23363
_refine_ls_number_restraints     2667
_refine_ls_restrained_S_all      1.607
_refine_ls_R_factor_all          0.1652
_refine_ls_R_factor_gt           0.1424
_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          0.3588
_refine_ls_wR_factor_ref         0.3917
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19115
_reflns_number_total             23363
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01388a2.cif
_cod_data_source_block           nanny
_cod_depositor_comments
'Adding full bibliography for 7704633--7704634.cif.'
_cod_original_cell_volume        4357.1(18)
_cod_original_formula_sum        'C86.76 H126.51 Cl1.51 Lu N3 O6.50'
_cod_database_code               7704633
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C45-C48
 1.5 with sigma of 0.02
 C132-C134
 1.5 with sigma of 0.02
 C45-C46
 1.5 with sigma of 0.02
 C47-C45
 1.5 with sigma of 0.02
 C133-C132
 1.5 with sigma of 0.02
 C135-C132
 1.5 with sigma of 0.02
 C133-C135
 2.5 with sigma of 0.02
 C133-C134
 2.5 with sigma of 0.02
 C134-C135
 2.5 with sigma of 0.02
 C47-C48
 2.5 with sigma of 0.02
 C48-C46
 2.5 with sigma of 0.02
 C47-C46
 2.5 with sigma of 0.02
 C108-C78
 2.5 with sigma of 0.02
 C108-C106
 2.5 with sigma of 0.02
 C106-C78
 2.5 with sigma of 0.02
 C80-C78
 2.5 with sigma of 0.02
 C80-C79
 2.5 with sigma of 0.02
 C78-C79
 2.5 with sigma of 0.02
 C106-C105
 1.5 with sigma of 0.02
 C105-C78
 1.5 with sigma of 0.02
 C105-C108
 1.5 with sigma of 0.02
 C77-C80
 1.5 with sigma of 0.02
 C77-C78
 1.5 with sigma of 0.02
 C77-C79
 1.5 with sigma of 0.02
 C124-C119
 1.4 with sigma of 0.02
 C119-N2
 1.3 with sigma of 0.02
 C21-C22
 1.5 with sigma of 0.02
 C22-C24
 2.5 with sigma of 0.02
 C155-C41
 1.5 with sigma of 0.02
 C155-C154
 2.5 with sigma of 0.02
 C14-C15
 2.5 with sigma of 0.02
 C16-C14
 2.5 with sigma of 0.02
 C14-C5
 2.5 with sigma of 0.02
 C13-C16
 1.5 with sigma of 0.02
 C14-C13
 1.5 with sigma of 0.02
 C13-C15
 1.5 with sigma of 0.02
 C75-C73
 1.5 with sigma of 0.02
 C74-C73
 1.5 with sigma of 0.02
 C73-C76
 1.5 with sigma of 0.02
 C75-C76
 2.5 with sigma of 0.02
 C74-C76
 2.5 with sigma of 0.02
 C74-C75
 2.5 with sigma of 0.02
 C100-C13
 1.5 with sigma of 0.02
 C13-C99
 1.5 with sigma of 0.02
 C13-C98
 1.5 with sigma of 0.02
 C100-C98
 2.5 with sigma of 0.02
 C98-C99
 2.5 with sigma of 0.02
 C99-C100
 2.5 with sigma of 0.02
 C5-C13
 1.5 with sigma of 0.02
 C11-C28
 2.5 with sigma of 0.02
 C28-C26
 2.5 with sigma of 0.02
 C27-C28
 2.5 with sigma of 0.02
 C11-C27
 2.5 with sigma of 0.02
 C28-C25
 1.5 with sigma of 0.02
 C27-C25
 1.5 with sigma of 0.02
 C169-O7
 2.5 with sigma of 0.02
 C170-C171
 2.5 with sigma of 0.02
 O7-C172
 2.5 with sigma of 0.02
 C169-C170
 1.5 with sigma of 0.02
 C170-O7
 1.5 with sigma of 0.02
 O7-C171
 1.5 with sigma of 0.02
 C172-C171
 1.5 with sigma of 0.02
 C176-C175
 1.5 with sigma of 0.02
 O8-C175
 1.5 with sigma of 0.02
 O8-C174
 1.5 with sigma of 0.02
 C174-C173
 1.5 with sigma of 0.02
 C176-O8
 2.5 with sigma of 0.02
 C175-C174
 2.5 with sigma of 0.02
 O8-C173
 2.5 with sigma of 0.02
3. Rigid bond restraints
 C168, Cl1, Cl2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C47, Lu1, O1, O6, O3, O2, O5, O4, N2, N1, N3, C12, C90, C6, C151, C68, C34,
 C145, C118, C62, C124, C96, C40, C35, C29, C113, C119, C1, C7, C146, C140, C57,
  C91, C63, C85, C11, C89, C5, C150, C67, C33, C144, C117, C61, C123, C95, C39,
 C36, C30, C114, C2, C8, C147, C141, C58, C92, C64, C25, C10, C13, C88, C4,
 C164, C149, C66, C81, C41, C32, C143, C116, C125, C60, C69, C136, C122, C94,
 C53, C38, C37, C121, C31, C115, C3, C9, C148, C142, C87, C59, C93, C65, C28,
 C26, C27, C16, C99, C100, C14, C98, C15, C165, C166, C167, C83, C84, C82, C43,
 C155, C44, C153, C42, C154, C127, C126, C63B, C71, C70, C72, C137, C138, C139,
 C112, C110, C111, C56, C54, C55, C49, C132, C45, C128, C17, C21, C160, C156,
 C73, C105, C77, C51, C50, C52, C133, C134, C135, C46, C48, C129, C130, C131,
 C18, C20, C19, C24, C22, C23, C161, C162, C163, C157, C159, C158, C103, C74,
 C76, C75, C102, C104, C78, C106, C108, C80, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C169, C170, C171, C172, O7, C174, C175, C176, C173, O8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C168 \\sim Cl1 \\sim Cl2: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C46 \\sim Lu1 \\sim O1 \\sim O6 \\sim O3 \\sim O2 \\sim O5 \\sim O4 \\sim N2
\\sim N1 \\sim N3 \\sim C12 \\sim C90 \\sim C6 \\sim C151 \\sim C68 \\sim C34
\\sim C145 \\sim C118 \\sim C62 \\sim C124 \\sim C96 \\sim C40 \\sim C35 \\sim
C29 \\sim C113 \\sim C119 \\sim C1 \\sim C7 \\sim C146 \\sim C140 \\sim C57
\\sim C91 \\sim C63 \\sim C85 \\sim C11 \\sim C89 \\sim C5 \\sim C150 \\sim C67
\\sim C33 \\sim C144 \\sim C117 \\sim C61 \\sim C123 \\sim C95 \\sim C39 \\sim
C36 \\sim C30 \\sim C114 \\sim C2 \\sim C8 \\sim C147 \\sim C141 \\sim C58
\\sim C92 \\sim C64 \\sim C25 \\sim C10 \\sim C13 \\sim C88 \\sim C4 \\sim C164
\\sim C149 \\sim C66 \\sim C81 \\sim C41 \\sim C32 \\sim C143 \\sim C116 \\sim
C125 \\sim C60 \\sim C69 \\sim C136 \\sim C122 \\sim C94 \\sim C53 \\sim C38
\\sim C37 \\sim C121 \\sim C31 \\sim C115 \\sim C3 \\sim C9 \\sim C148 \\sim
C142 \\sim C87 \\sim C59 \\sim C93 \\sim C65 \\sim C28 \\sim C26 \\sim C27
\\sim C16 \\sim C99 \\sim C100 \\sim C14 \\sim C98 \\sim C15 \\sim C165 \\sim
C166 \\sim C167 \\sim C83 \\sim C84 \\sim C82 \\sim C43 \\sim C155 \\sim C44
\\sim C153 \\sim C42 \\sim C154 \\sim C127 \\sim C126 \\sim C63B \\sim C71
\\sim C70 \\sim C72 \\sim C137 \\sim C138 \\sim C139 \\sim C112 \\sim C110
\\sim C111 \\sim C56 \\sim C54 \\sim C55 \\sim C49 \\sim C132 \\sim C45 \\sim
C128 \\sim C17 \\sim C21 \\sim C160 \\sim C156 \\sim C73 \\sim C105 \\sim C77
\\sim C51 \\sim C50 \\sim C52 \\sim C133 \\sim C134 \\sim C135 \\sim C47 \\sim
C48 \\sim C129 \\sim C130 \\sim C131 \\sim C18 \\sim C20 \\sim C19 \\sim C24
\\sim C22 \\sim C23 \\sim C161 \\sim C162 \\sim C163 \\sim C157 \\sim C159
\\sim C158 \\sim C103 \\sim C74 \\sim C76 \\sim C75 \\sim C102 \\sim C104 \\sim
C78 \\sim C106 \\sim C108 \\sim C80 \\sim C79: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08
C169 \\sim C170 \\sim C171 \\sim C172 \\sim O7 \\sim C174 \\sim C175 \\sim C176
\\sim C173 \\sim O8: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(C48) \\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C108) \\sim Ueq, Uanis(C98) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C123)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C139) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C169) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C175) \\sim Ueq, Uanis(C176) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C174) \\sim Ueq, Uanis(O8) \\sim Ueq, Uanis(C170) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C172) = Uanis(C169)
5. Others
 Sof(Cl1)=Sof(Cl2)=Sof(C168)=Sof(H16U)=Sof(H16V)=FVAR(1)
 Sof(C141)=Sof(H141)=Sof(H30)=Sof(C164)=Sof(C127)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C112)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C143)=Sof(H143)=Sof(C88)=
 Sof(H88)=Sof(C89)=Sof(C136)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C146)=Sof(C132)=
 Sof(C149)=Sof(H149)=Sof(C96)=Sof(C87)=Sof(C142)=Sof(C140)=Sof(C165)=Sof(H16C)=
 Sof(H16D)=Sof(H16E)=Sof(C155)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C133)=
 Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C91)=Sof(C116)=Sof(H116)=Sof(C90)=Sof(C161)=
 Sof(H16F)=Sof(H16G)=Sof(H16H)=Sof(C151)=Sof(C166)=Sof(H16I)=Sof(H16J)=
 Sof(H16K)=Sof(C115)=Sof(C121)=Sof(C160)=Sof(C126)=Sof(H12G)=Sof(H12H)=
 Sof(H12I)=Sof(C150)=Sof(C122)=Sof(H122)=Sof(C93)=Sof(C113)=Sof(C137)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=Sof(C94)=Sof(H94)=Sof(C144)=Sof(C119)=Sof(C118)=Sof(C129)=
 Sof(H12J)=Sof(H12K)=Sof(H12L)=Sof(C148)=Sof(C145)=Sof(C124)=Sof(C95)=Sof(C153)=
 Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C110)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C106)=Sof(H10D)=Sof(H10E)=Sof(H10F)=Sof(C162)=Sof(H16L)=Sof(H16M)=
 Sof(H16N)=Sof(C157)=Sof(H15G)=Sof(H15H)=Sof(H15I)=Sof(C99)=Sof(H99A)=Sof(H99B)=
 Sof(H99C)=Sof(C123)=Sof(C63B)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C105)=
 Sof(C108)=Sof(H10G)=Sof(H10H)=Sof(H10I)=Sof(C159)=Sof(H15J)=Sof(H15K)=
 Sof(H15L)=Sof(C111)=Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(C158)=Sof(H15M)=
 Sof(H15N)=Sof(H15O)=Sof(C134)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(C154)=
 Sof(H15P)=Sof(H15Q)=Sof(H15R)=Sof(C117)=Sof(C114)=Sof(H114)=Sof(C128)=
 Sof(C167)=Sof(H16O)=Sof(H16P)=Sof(H16Q)=Sof(C147)=Sof(H147)=Sof(C125)=Sof(H58)=
 Sof(C92)=Sof(H92)=Sof(C85)=Sof(C156)=Sof(C163)=Sof(H16R)=Sof(H16S)=Sof(H16T)=
 Sof(C138)=Sof(H13M)=Sof(H13N)=Sof(H13O)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=
 Sof(C100)=Sof(H10J)=Sof(H10K)=Sof(H10L)=Sof(C139)=Sof(H13P)=Sof(H13Q)=
 Sof(H13R)=Sof(C130)=Sof(H13S)=Sof(H13T)=Sof(H13U)=Sof(C103)=Sof(H10M)=
 Sof(H10N)=Sof(H10O)=Sof(C131)=Sof(H13V)=Sof(H13W)=Sof(H13X)=Sof(C135)=
 Sof(H13Y)=Sof(H)=Sof(HA)=Sof(C102)=Sof(H10P)=Sof(H10Q)=Sof(H10R)=Sof(C104)=
 Sof(H10S)=Sof(H10T)=Sof(H10U)=1-FVAR(2)
 Sof(C61)=Sof(H6)=Sof(C25)=Sof(C8)=Sof(H34A)=Sof(C57)=Sof(C36)=Sof(H16A)=
 Sof(C35)=Sof(C10)=Sof(H32A)=Sof(C32)=Sof(H4A)=Sof(C33)=Sof(C1)=Sof(C17)=
 Sof(C43)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C7)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C64)=Sof(H76A)=Sof(C34)=Sof(C29)=Sof(C39)=Sof(C71)=Sof(H65A)=Sof(H65B)=
 Sof(H65C)=Sof(C60)=Sof(H60A)=Sof(C38)=Sof(H18A)=Sof(C5)=Sof(C4)=Sof(H46A)=
 Sof(C40)=Sof(C59)=Sof(C24)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C62)=Sof(C67)=
 Sof(C22)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C9)=Sof(C11)=Sof(C28)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(C37)=Sof(C3)=Sof(C83)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 Sof(C68)=Sof(C16)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C6)=Sof(C12)=Sof(C80)=
 Sof(H84A)=Sof(H84B)=Sof(H84C)=Sof(C47)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C51)=
 Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C84)=Sof(H80D)=Sof(H80E)=Sof(H80F)=Sof(C63)=
 Sof(C26)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C44)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C50)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C31)=Sof(C18)=Sof(H56A)=Sof(H56B)=
 Sof(H56C)=Sof(C20)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C65)=Sof(C56)=Sof(H27A)=
 Sof(H27B)=Sof(H27C)=Sof(C66)=Sof(H74A)=Sof(C49)=Sof(C14)=Sof(H51A)=Sof(H51B)=
 Sof(H51C)=Sof(C42)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C79)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C19)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C23)=Sof(H41D)=Sof(H41E)=
 Sof(H41F)=Sof(C81)=Sof(C82)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C21)=Sof(C54)=
 Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C55)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C52)=
 Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C27)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(C2)=
 Sof(H48A)=Sof(H62)=Sof(C45)=Sof(C77)=Sof(C46)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C15)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C70)=Sof(H64D)=Sof(H64E)=Sof(H64F)=
 Sof(C72)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C74)=Sof(H68D)=Sof(H68E)=Sof(H68F)=
 Sof(C76)=Sof(H69A)=Sof(H69B)=Sof(H69C)=Sof(C69)=Sof(C75)=Sof(H70A)=Sof(H70B)=
 Sof(H70C)=Sof(C48)=Sof(H12D)=Sof(H12E)=Sof(H12F)=FVAR(2)
 Sof(C174)=Sof(H2A)=Sof(H2B)=Sof(C175)=Sof(H23G)=Sof(H23H)=Sof(C176)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C173)=Sof(H50G)=Sof(H50H)=Sof(H50I)=Sof(O8)=0.5*(1-
 FVAR(4))
 Sof(C169)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C170)=Sof(H16B)=Sof(H170)=Sof(C171)=
 Sof(H18B)=Sof(H18C)=Sof(C172)=Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(O7)=0.5*FVAR(4)
6.a Secondary CH2 refined with riding coordinates:
 C168(H16U,H16V), C170(H16B,H170), C171(H18B,H18C), C174(H2A,H2B), C175(H23G,
 H23H)
6.b Aromatic/amide H refined with riding coordinates:
 C141(H141), C30(H6), C30(H30), C8(H34A), C36(H16A), C143(H143), C10(H32A),
 C32(H4A), C88(H88), C64(H76A), C60(H60A), C149(H149), C38(H18A), C4(H46A),
 C116(H116), C122(H122), C94(H94), C66(H74A), C114(H114), C147(H147), C2(H48A),
 C58(H62), C58(H58), C92(H92)
6.c Idealised Me refined with riding coordinates:
 C78(H83A,H83B,H83C), C80(H84A,H84B,H84C), C162(H16L,H16M,H16N), C14(H51A,H51B,
 H51C), C154(H15P,H15Q,H15R), C72(H66A,H66B,H66C), C131(H13V,H13W,H13X),
 C104(H10S,H10T,H10U), C169(H1A,H1B,H1C), C172(H35D,H35E,H35F), C176(H39D,H39E,
 H39F), C173(H50G,H50H,H50I)
6.d Idealised Me refined as rotating group:
 C127(H12A,H12B,H12C), C112(H11A,H11B,H11C), C43(H10A,H10B,H10C), C78(H78D,
 H78E,H78F), C71(H65A,H65B,H65C), C24(H40A,H40B,H40C), C165(H16C,H16D,H16E),
 C155(H15A,H15B,H15C), C133(H13D,H13E,H13F), C22(H42A,H42B,H42C), C28(H36A,H36B,
 H36C), C161(H16F,H16G,H16H), C83(H79A,H79B,H79C), C16(H50A,H50B,H50C),
 C166(H16I,H16J,H16K), C126(H12G,H12H,H12I), C47(H13A,H13B,H13C), C51(H22A,H22B,
 H22C), C84(H80D,H80E,H80F), C137(H13G,H13H,H13I), C26(H38A,H38B,H38C),
 C129(H12J,H12K,H12L), C44(H9AA,H9AB,H9AC), C50(H24A,H24B,H24C), C18(H56A,H56B,
 H56C), C153(H15D,H15E,H15F), C20(H54A,H54B,H54C), C110(H11D,H11E,H11F),
 C106(H10D,H10E,H10F), C157(H15G,H15H,H15I), C99(H99A,H99B,H99C), C56(H27A,H27B,
 H27C), C63B(H63A,H63B,H63C), C108(H10G,H10H,H10I), C42(H8AA,H8AB,H8AC),
 C79(H82A,H82B,H82C), C19(H55A,H55B,H55C), C159(H15J,H15K,H15L), C111(H11G,H11H,
 H11I), C158(H15M,H15N,H15O), C23(H41D,H41E,H41F), C134(H13J,H13K,H13L),
 C82(H78A,H78B,H78C), C167(H16O,H16P,H16Q), C54(H26D,H26E,H26F), C55(H28A,H28B,
 H28C), C52(H23D,H23E,H23F), C27(H37D,H37E,H37F), C163(H16R,H16S,H16T),
 C138(H13M,H13N,H13O), C46(H14A,H14B,H14C), C15(H52A,H52B,H52C), C98(H98A,H98B,
 H98C), C100(H10J,H10K,H10L), C70(H64D,H64E,H64F), C139(H13P,H13Q,H13R),
 C130(H13S,H13T,H13U), C103(H10M,H10N,H10O), C74(H68D,H68E,H68F), C135(H13Y,H,
 HA), C76(H69A,H69B,H69C), C75(H70A,H70B,H70C), C102(H10P,H10Q,H10R), C48(H12D,
 H12E,H12F)
;
_shelx_res_checksum              97031
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'