Chromium chains as polydentate fluoride ligands for actinides and group IV metals.
Leng, Ji-Dong; Kostopoulos, Andreas K.; Isherwood, Liam H.; Ariciu, Ana-Maria; Tuna, Floriana; Vitórica-Yrezábal, Iñigo J; Pritchard, Robin G.; Whitehead, George F. S.; Timco, Grigore A.; Mills, David P.; Winpenny, Richard E. P.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6361–6369; doi:10.1039/c8dt00803e

data_7046046
_publ_section_title
;
 Chromium chains as polydentate fluoride ligands for actinides and group
 IV metals.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6361
_journal_page_last               6369
_journal_paper_doi               10.1039/c8dt00803e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'C80 H144 Cr6 F12 O32 Th2, 2(C6 H16 N), C4 H10 O'
_chemical_formula_sum            'C96 H186 Cr6 F12 N2 O33 Th2'
_chemical_formula_weight         2900.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-02-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-02-15 deposited with the CCDC.
2018-03-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.033(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7566(3)
_cell_length_b                   42.1752(6)
_cell_length_c                   18.6391(3)
_cell_measurement_reflns_used    47386
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      73.9710
_cell_measurement_theta_min      2.1580
_cell_volume                     13599.0(4)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0976
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            117174
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.059
_diffrn_reflns_theta_min         2.649
_exptl_absorpt_coefficient_mu    11.429
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       block
_exptl_crystal_F_000             5888
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.872
_refine_diff_density_min         -2.216
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2020
_refine_ls_number_reflns         27102
_refine_ls_number_restraints     4655
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0792
_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^)+(0.0655P)^2^+166.3081P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1818
_refine_ls_wR_factor_ref         0.1888
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23422
_reflns_number_total             27102
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt00803e2.cif
_cod_data_source_block           xadpm45
_cod_depositor_comments
'Adding full bibliography for 7046044--7046048.cif.'
_cod_database_code               7046046
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.658
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups, All N(H,H) groups, All N(H,H,H,H)
  groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{O24, O24A}
{O7, O7A}
{C17, C17A}
{O22, O22A}
{C77, C77A}
3. Restrained distances
 O7-C17 = O8-O7A = C17A-O8A
 2.4 with sigma of 0.02
 N1-C85 = N1-C81
 1.45 with sigma of 0.02
 C82-C81A = C82A-C81 = C84-C82 = C83-C82A = C86-C85 = C86A-C85 = C87A-C86A =
 C87-C86
 1.54 with sigma of 0.02
 C90-C89 = C89-C88 = C92-C91 = C93-C92
 1.54 with sigma of 0.02
 N2-C88 = N2-C91
 1.45 with sigma of 0.02
 O20-C46 \\sim O19A-C46 \\sim O19-C46 \\sim O20A-C46
 with sigma of 0.02
 O9-C21 \\sim O9A-C21A \\sim O10A-C21A \\sim O10-C21
 with sigma of 0.02
 O15A-C36A \\sim O15-C36 \\sim O16A-C36A \\sim O16-C36
 with sigma of 0.02
 O14-C31 \\sim O14A-C31 \\sim O13A-C31 \\sim O13-C31
 with sigma of 0.02
 C12A-C11 \\sim C12-C11
 with sigma of 0.02
 O11-C26 \\sim O11A-C26A \\sim O12A-C26A \\sim O12-C26
 with sigma of 0.02
 C57-C56 \\sim C56-C57A
 with sigma of 0.02
 O7A-C16A \\sim O7-C16 \\sim O8-C16 \\sim O8A-C16A
 with sigma of 0.02
 C17A-C16A \\sim C17-C16
 with sigma of 0.02
 O22-C51 \\sim O22-C51A \\sim O21A-C51A \\sim O21-C51
 with sigma of 0.02
 Cr4-F8A \\sim Cr4A-F8 \\sim Cr5-F8A
 with sigma of 0.02
4. Restrained planarity
 C16A, C17A, O7A, O8A
 with sigma of 0.1
 O22, C51, C52, O21
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C79A \\sim C79 \\sim C80A \\sim C80 \\sim C78A \\sim C78 \\sim C77: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
C62 \\sim C63 \\sim C65 \\sim C63A \\sim C65A \\sim C64 \\sim C64A \\sim C86
\\sim C85 \\sim N1 \\sim C86A \\sim C81 \\sim C81A \\sim C87 \\sim C87A \\sim
C82A \\sim C82 \\sim C83 \\sim C84 \\sim C11 \\sim O5 \\sim C12 \\sim C13 \\sim
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19 \\sim C20 \\sim C25 \\sim
F9 \\sim O6 \\sim O7 \\sim O8 \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim
C16A \\sim C17A \\sim C18A \\sim C19A \\sim C20A \\sim C25A \\sim F9A \\sim O6A
\\sim O7A \\sim O8A \\sim C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35 \\sim C46
\\sim F6 \\sim F7 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C26 \\sim C27
\\sim C28 \\sim C29 \\sim C30 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40
\\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C55 \\sim C59 \\sim F8 \\sim O9 \\sim O10 \\sim O11 \\sim O12
\\sim O13 \\sim O14 \\sim O15 \\sim O16 \\sim O17 \\sim O18 \\sim O19 \\sim O20
\\sim O21 \\sim O23 \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C26A
\\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C36A \\sim C37A \\sim C38A
\\sim C39A \\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A
\\sim C47A \\sim C48A \\sim C49A \\sim C50A \\sim C55A \\sim C58A \\sim C59A
\\sim F8A \\sim O9A \\sim O10A \\sim O11A \\sim O12A \\sim O13A \\sim O14A
\\sim O15A \\sim O16A \\sim O17A \\sim O18A \\sim O19A \\sim O20A \\sim O21A
\\sim O23A \\sim C56 \\sim F5 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C57
\\sim C58 \\sim C60 \\sim O22 \\sim O24 \\sim C51A \\sim C52A \\sim C53A \\sim
C54A \\sim C57A \\sim C60A \\sim O22A \\sim O24A: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
Uanis(F9A) \\sim Ueq, Uanis(F9) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(F8A) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(O24) = Uanis(O24A)
Uanis(O7) = Uanis(O7A)
Uanis(C17) = Uanis(C17A)
Uanis(O22) = Uanis(O22A)
Uanis(C77) = Uanis(C77A)
6. Rigid body (RIGU) restrains
 C98, C96, O95, C94, C97
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78A, C78, C80, C80A, C79, C79A, C77
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C62, C63, C65, C63A, C65A, C64, C64A, C86, C85, N1, C86A, C81, C81A, C87,
 C87A, C82A, C82, C83, C84, C11, O5, C12, C13, C14, C15, C16, C17, C18, C19,
 C20, C25, F9, O6, O7, O8, C12A, C13A, C14A, C15A, C16A, C17A, C18A, C19A, C20A,
  C25A, F9A, O6A, O7A, O8A, C31, C32, C33, C34, C35, C46, F6, F7, C21, C22, C23,
  C24, C26, C27, C28, C29, C30, C36, C37, C38, C39, C40, C41, C42, C43, C44,
 C45, C47, C48, C49, C50, C55, C59, F8, O9, O10, O11, O12, O13, O14, O15, O16,
 O17, O18, O19, O20, O21, O23, C21A, C22A, C23A, C24A, C26A, C27A, C28A, C29A,
 C30A, C36A, C37A, C38A, C39A, C40A, C41A, C42A, C43A, C44A, C45A, C47A, C48A,
 C49A, C50A, C55A, C58A, C59A, F8A, O9A, O10A, O11A, O12A, O13A, O14A, O15A,
 O16A, O17A, O18A, O19A, O20A, O21A, O23A, C56, F5, C51, C52, C53, C54, C57,
 C58, C60, O22, O24, C51A, C52A, C53A, C54A, C57A, C60A, O22A, O24A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Same fragment restrains
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C7, C8, C9, C10}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C32, C33, C34, C35}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C67, C68, C69, C70}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C72, C73, C74, C75}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C77, C78, C79, C80}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12, C13, C14, C15}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17, C18, C19, C20}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22, C23, C24, C25}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27, C28, C29, C30}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37, C38, C39, C40}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42, C43, C44, C45}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47, C48, C49, C50}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52, C53, C54, C55}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C57, C58, C59, C60}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C12A, C13A, C14A, C15A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C17A, C18A, C19A, C20A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C22A, C23A, C24A, C25A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C27A, C28A, C29A, C30A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C37A, C38A, C39A, C40A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C42A, C43A, C44A, C45A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C47A, C48A, C49A, C50A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C52A, C53A, C54A, C55A}
{C2, C3, C4, C5} sigma for 1-2: 0.02, 1-3: 0.04
as
{C77A, C78A, C79A, C80A}
8. Others
 Sof(C12A)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C14A)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=Sof(C15A)=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16A)=
 Sof(C17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21A)=
 Sof(C22A)=Sof(C23A)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24A)=Sof(H24D)=
 Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=
 Sof(C27A)=Sof(C28A)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29A)=Sof(H29D)=
 Sof(H29E)=Sof(H29F)=Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C36A)=
 Sof(C37A)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(C39A)=Sof(H39D)=
 Sof(H39E)=Sof(H39F)=Sof(C40A)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C41A)=
 Sof(C42A)=Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44D)=
 Sof(H44E)=Sof(H44F)=Sof(C45A)=Sof(H45D)=Sof(H45E)=Sof(H45F)=Sof(C47A)=
 Sof(C48A)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(C49A)=Sof(H49D)=Sof(H49E)=
 Sof(H49F)=Sof(C50A)=Sof(H50D)=Sof(H50E)=Sof(H50F)=Sof(C51A)=Sof(C52A)=
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(H54D)=Sof(H54E)=
 Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=Sof(H55F)=Sof(C57A)=Sof(C58A)=
 Sof(H58D)=Sof(H58E)=Sof(H58F)=Sof(C59A)=Sof(H59D)=Sof(H59E)=Sof(H59F)=
 Sof(C60A)=Sof(H60D)=Sof(H60E)=Sof(H60F)=Sof(C63A)=Sof(H63D)=Sof(H63E)=
 Sof(H63F)=Sof(C64A)=Sof(H64D)=Sof(H64E)=Sof(H64F)=Sof(C65A)=Sof(H65D)=
 Sof(H65E)=Sof(H65F)=Sof(Cr2A)=Sof(Cr3A)=Sof(Cr4A)=Sof(F8A)=Sof(F9A)=Sof(O6A)=
 Sof(O7A)=Sof(O8A)=Sof(O9A)=Sof(O10A)=Sof(O11A)=Sof(O12A)=Sof(O13A)=Sof(O14A)=
 Sof(O15A)=Sof(O16A)=Sof(O17A)=Sof(O18A)=Sof(O19A)=Sof(O20A)=Sof(O21A)=
 Sof(O22A)=Sof(O23A)=Sof(O24A)=Sof(H85C)=Sof(H85D)=Sof(H1BC)=Sof(H1BD)=
 Sof(C81A)=Sof(H81C)=Sof(H81D)=Sof(C82)=Sof(H82C)=Sof(H82D)=Sof(C84)=Sof(H84A)=
 Sof(H84B)=Sof(H84C)=Sof(C86A)=Sof(H86C)=Sof(H86D)=Sof(C87A)=Sof(H87D)=
 Sof(H87E)=Sof(H87F)=Sof(C77A)=Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=
 Sof(C79A)=Sof(H79D)=Sof(H79E)=Sof(H79F)=Sof(C80A)=Sof(H80D)=Sof(H80E)=
 Sof(H80F)=1-FVAR(1)
 Sof(C77)=Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(H79C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=Sof(C12)=Sof(C13)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=
 Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=
 Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(C27)=
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(H30C)=Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=Sof(C40)=Sof(H40A)=
 Sof(H40B)=Sof(H40C)=Sof(C41)=Sof(C42)=Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=
 Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 Sof(C47)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=Sof(C49)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(C52)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=
 Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C57)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=Sof(Cr2)=Sof(Cr3)=Sof(Cr4)=Sof(F8)=
 Sof(F9)=Sof(O6)=Sof(O7)=Sof(O8)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(O13)=
 Sof(O14)=Sof(O15)=Sof(O16)=Sof(O17)=Sof(O18)=Sof(O19)=Sof(O20)=Sof(O21)=
 Sof(O22)=Sof(O23)=Sof(O24)=Sof(H85A)=Sof(H85B)=Sof(H1AA)=Sof(H1AB)=Sof(C81)=
 Sof(H81A)=Sof(H81B)=Sof(C82A)=Sof(H82A)=Sof(H82B)=Sof(C83)=Sof(H83A)=Sof(H83B)=
 Sof(H83C)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 FVAR(1)
9.a Secondary CH2 refined with riding coordinates:
 C85(H85A,H85B), C85(H85C,H85D), N1(H1AA,H1AB), N1(H1BC,H1BD), C81(H81A,H81B),
 C82A(H82A,H82B), C86(H86A,H86B), C81A(H81C,H81D), C82(H82C,H82D), C86A(H86C,
 H86D), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B), N2(H2A,
 H2B), C94(H94A,H94B), C96(H96A,H96B)
9.b Me refined with riding coordinates:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,
 H70C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C78(H78A,
 H78B,H78C), C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,
 H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,
 H49B,H49C), C50(H50A,H50B,H50C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C),
 C55(H55A,H55B,H55C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,
 H60C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C), C65(H65A,H65B,H65C),
 C13A(H13D,H13E,H13F), C14A(H14D,H14E,H14F), C15A(H15D,H15E,H15F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C23A(H23D,H23E,H23F),
 C24A(H24D,H24E,H24F), C25A(H25D,H25E,H25F), C28A(H28D,H28E,H28F), C29A(H29D,
 H29E,H29F), C30A(H30D,H30E,H30F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F),
 C40A(H40D,H40E,H40F), C43A(H43D,H43E,H43F), C44A(H44D,H44E,H44F), C45A(H45D,
 H45E,H45F), C48A(H48D,H48E,H48F), C49A(H49D,H49E,H49F), C50A(H50D,H50E,H50F),
 C53A(H53D,H53E,H53F), C54A(H54D,H54E,H54F), C55A(H55D,H55E,H55F), C58A(H58D,
 H58E,H58F), C59A(H59D,H59E,H59F), C60A(H60D,H60E,H60F), C63A(H63D,H63E,H63F),
 C64A(H64D,H64E,H64F), C65A(H65D,H65E,H65F), C83(H83A,H83B,H83C), C87(H87A,H87B,
 H87C), C84(H84A,H84B,H84C), C87A(H87D,H87E,H87F), C97(H97A,H97B,H97C),
 C98(H98A,H98B,H98C), C78A(H78D,H78E,H78F), C79A(H79D,H79E,H79F), C80A(H80D,
 H80E,H80F)
9.c Idealised Me refined as rotating group:
 C90(H90A,H90B,H90C), C93(H93A,H93B,H93C)
;
_shelx_res_checksum              43039
_olex2_submission_special_instructions 'No special instructions were received'