Metal distribution and disorder in the crystal structure of [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd
Larsen, Finn Krebs; Overgaard, Jacob; Christensen, Mogens; McIntyre, Garry James; Timco, Grigore; Winpenny, Richard E. P.; Acta Crystallographica Section B 70 (2014) 932–941; doi:10.1107/S2052520614019179

data_2105997
_publ_section_title
;
 Metal distribution and disorder in the crystal structure of
 [NH~2~Et~2~][Cr~7~<i>M</i>F~8~(^<i>t^</i>BuCO~2~)~16~] wheel molecules
 for <i>M</i> = Mn, Fe, Co, Ni, Cu, Zn and Cd
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              932
_journal_page_last               941
_journal_paper_doi               10.1107/S2052520614019179
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety
'C83.59 H152.01 Cr7.03 Cu0.97 F8 N1 O32, 0.33(C), C1.5 H1.5 O1.5'
_chemical_formula_sum            'C86 H160 Cr7 Cu F8 N O33'
_chemical_formula_weight         2315.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2014-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 110.2050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.0974(4)
_cell_length_b                   16.6749(3)
_cell_length_c                   30.9582(7)
_cell_measurement_temperature    293(2)
_cell_volume                     12158.6(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.926
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.935
_exptl_absorpt_coefficient_mu    0.850
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             4864
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1286
_refine_ls_number_reflns         19834
_refine_ls_number_restraints     207
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1036P)^2^+18.8323P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2265
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11526
_reflns_number_total             19834
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pi5020sup9.txt
_cod_data_source_block           cr7cu_all8
_cod_database_code               2105997
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  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. Shared sites
{Cr1, Cu1}
{Cr2, Cu2}
{Cr3, Cu3}
{Cr4, Cu4}
{Cr5, Cu5}
{Cr6, Cu6}
{Cr7, Cu7}
{Cr8, Cu8}
3. Restrained distances
 C11-C12 = C11-C13 = C11-C14
 1.51953 with sigma of 0.003
 C11A-C12A = C11A-C13A = C11A-C14A
 1.51953 with sigma of 0.003
 C21-C22 = C21-C23 = C21-C24
 1.51953 with sigma of 0.003
 C31-C32 = C31-C33 = C31-C34
 1.51953 with sigma of 0.003
 C41-C42 = C41-C43 = C41-C44
 1.51953 with sigma of 0.003
 C41-C42A = C41-C43A = C41-C44A
 1.51953 with sigma of 0.003
 C51-C52 = C51-C53 = C51-C54
 1.51953 with sigma of 0.003
 C51-C52A = C51-C53A = C51-C54A
 1.51953 with sigma of 0.003
 C51-C52B = C51-C53B = C51-C54B
 1.51953 with sigma of 0.003
 C51-C52C = C51-C53C = C51-C54C
 1.51953 with sigma of 0.003
 C61-C62 = C61-C63 = C61-C64
 1.51953 with sigma of 0.003
 C71-C72 = C71-C73 = C71-C74
 1.51953 with sigma of 0.003
 C71-C72A = C71-C73A = C71-C74A
 1.51953 with sigma of 0.003
 C81-C82 = C81-C83 = C81-C84
 1.51953 with sigma of 0.003
 C16-C17 = C16-C18 = C16-C19
 1.51953 with sigma of 0.003
 C16A-C17A = C16A-C18A = C16A-C19A
 1.51953 with sigma of 0.003
 C26-C27 = C26-C28 = C26-C29
 1.51953 with sigma of 0.003
 C36-C37 = C36-C38 = C36-C39
 1.51953 with sigma of 0.003
 C36A-C37A = C36A-C38A = C36A-C39A
 1.51953 with sigma of 0.003
 C46-C47 = C46-C48 = C46-C49
 1.51953 with sigma of 0.003
 C46-C47A = C46-C48A = C46-C49A
 1.51953 with sigma of 0.003
 C56-C57 = C56-C58 = C56-C59
 1.51953 with sigma of 0.003
 C66-C67 = C66-C68 = C66-C69
 1.51953 with sigma of 0.003
 C76-C77 = C76-C78 = C76-C79
 1.51953 with sigma of 0.003
 C86-C87 = C86-C88 = C86-C89
 1.51953 with sigma of 0.003
 C86-C87A = C86-C88A = C86-C89A
 1.51953 with sigma of 0.003
 C12-C13 = C12-C14 = C13-C14
 2.481392 with sigma of 0.003
 C12A-C13A = C12A-C14A = C13A-C14A
 2.481392 with sigma of 0.003
 C22-C23 = C22-C24 = C23-C24
 2.481392 with sigma of 0.003
 C32-C33 = C32-C34 = C33-C34
 2.481392 with sigma of 0.003
 C42-C43 = C42-C44 = C43-C44
 2.481392 with sigma of 0.003
 C42A-C43A = C42A-C44A = C43A-C44A
 2.481392 with sigma of 0.003
 C52-C53 = C52-C54 = C53-C54
 2.481392 with sigma of 0.003
 C52A-C53A = C52A-C54A = C53A-C54A
 2.481392 with sigma of 0.003
 C52B-C53B = C52B-C54B = C53B-C54B
 2.481392 with sigma of 0.003
 C52C-C53C = C52C-C54C = C53C-C54C
 2.481392 with sigma of 0.003
 C62-C63 = C62-C64 = C63-C64
 2.481392 with sigma of 0.003
 C72-C73 = C72-C74 = C73-C74
 2.481392 with sigma of 0.003
 C72A-C73A = C72A-C74A = C73A-C74A
 2.481392 with sigma of 0.003
 C82-C83 = C82-C84 = C83-C84
 2.481392 with sigma of 0.003
 C17-C18 = C17-C19 = C18-C19
 2.481392 with sigma of 0.003
 C17A-C18A = C17A-C19A = C18A-C19A
 2.481392 with sigma of 0.003
 C27-C28 = C27-C29 = C28-C29
 2.481392 with sigma of 0.003
 C37-C38 = C37-C39 = C38-C39
 2.481392 with sigma of 0.003
 C37A-C38A = C37A-C39A = C38A-C39A
 2.481392 with sigma of 0.003
 C47-C48 = C47-C49 = C48-C49
 2.481392 with sigma of 0.003
 C47A-C48A = C47A-C49A = C48A-C49A
 2.481392 with sigma of 0.003
 C57-C58 = C57-C59 = C58-C59
 2.481392 with sigma of 0.003
 C67-C68 = C67-C69 = C68-C69
 2.481392 with sigma of 0.003
 C77-C78 = C77-C79 = C78-C79
 2.481392 with sigma of 0.003
 C87-C88 = C87-C89 = C88-C89
 2.481392 with sigma of 0.003
 C87A-C88A = C87A-C89A = C88A-C89A
 2.481392 with sigma of 0.003
 C1-C2 = C3-C4 = C1A-C2A = C3A-C4A
 1.43756 with sigma of 0.002
 C1B-C2B = C3B-C4B
 1.43756 with sigma of 0.002
 N1-C1 = N1-C3 = N1A-C1A = N1A-C3A
 1.42227 with sigma of 0.002
 N1B-C1B = N1B-C3B
 1.42227 with sigma of 0.002
 C51-C52 = C51-C53 = C51-C54
 1.51958 with sigma of 0.003
 C51-C52A = C51-C53A = C51-C54A
 1.51958 with sigma of 0.003
 C51-C52B = C51-C53B = C51-C54B
 1.51958 with sigma of 0.003
 C51-C52C = C51-C53C = C51-C54C
 1.51958 with sigma of 0.003
 C52-C53 = C52-C54 = C53-C54
 2.481474 with sigma of 0.003
 C52A-C53A = C52A-C54A = C53A-C54A
 2.481474 with sigma of 0.003
 C52B-C53B = C52B-C54B = C53B-C54B
 2.481474 with sigma of 0.003
 C52C-C53C = C52C-C54C = C53C-C54C
 2.481474 with sigma of 0.003
 C52-C52A = C52A-C52B = C52B-C52C
 0.741555 with sigma of 0.004
 C52C-C53 = C53-C53A = C53A-C53B
 0.741555 with sigma of 0.004
 C53B-C53C = C53C-C54 = C54-C54A
 0.741555 with sigma of 0.004
 C54A-C54B = C54B-C54C = C54C-C52
 0.741555 with sigma of 0.004
4. Uiso/Uaniso restraints and constraints
Uiso(C11) = Uiso(C12) = Uiso(C13) = Uiso(C14) = Uiso(C11A) = Uiso(C12A) =
Uiso(C13A) = Uiso(C14A)
Uiso(C36) = Uiso(C36A)
Uiso(C37A) = Uiso(C38A) = Uiso(C39A)
Uiso(C42A) = Uiso(C43A) = Uiso(C44A)
Uiso(C47A) = Uiso(C48A) = Uiso(C49A)
Uanis(C86) = Uanis(C86A)
Uiso(C72) = Uiso(C73) = Uiso(C74) = Uiso(C72A) = Uiso(C73A) = Uiso(C74A)
Uiso(C87A) = Uiso(C88A) = Uiso(C89A)
Uanis(Cr1) = Uanis(Cu1)
Uanis(Cr2) = Uanis(Cu2)
Uanis(Cr3) = Uanis(Cu3)
Uanis(Cr4) = Uanis(Cu4)
Uanis(Cr5) = Uanis(Cu5)
Uanis(Cr6) = Uanis(Cu6)
Uanis(Cr7) = Uanis(Cu7)
Uanis(Cr8) = Uanis(Cu8)
5. Others
 1*[Sof(C4)+Sof(H4A)+Sof(H4B)+Sof(H4C)+Sof(C3)+Sof(H3A)+Sof(H3B)+Sof(N1)+
 Sof(C1)+Sof(H1A)+Sof(H1B)+Sof(C2)+Sof(H2A)+Sof(H2B)+Sof(H2C)]+1*[Sof(C4A)+
 Sof(H4AA)+Sof(H4AB)+Sof(H4AC)+Sof(C3A)+Sof(H3AA)+Sof(H3AB)+Sof(N1A)+Sof(C1A)+
 Sof(H1AA)+Sof(H1AB)+Sof(C2A)+Sof(H2AA)+Sof(H2AB)+Sof(H2AC)]+1*[Sof(C4B)+
 Sof(H4BA)+Sof(H4BB)+Sof(H4BC)+Sof(C3B)+Sof(H3BA)+Sof(H3BB)+Sof(N1B)+Sof(C1B)+
 Sof(H1BA)+Sof(H1BB)+Sof(C2B)+Sof(H2BA)+Sof(H2BB)+Sof(H2BC)]=1 with esd of 0.002
 1*[Sof(C52)+Sof(H52A)+Sof(H52B)+Sof(H52C)+Sof(H52D)+Sof(H52E)+Sof(H52F)+
 Sof(C53)+Sof(H53A)+Sof(H53B)+Sof(H53C)+Sof(H53D)+Sof(H53E)+Sof(H53F)+Sof(C54)+
 Sof(H54A)+Sof(H54B)+Sof(H54C)+Sof(H54D)+Sof(H54E)+Sof(H54F)]+1*[Sof(C52A)+
 Sof(H52G)+Sof(H52H)+Sof(H52I)+Sof(H52J)+Sof(H52K)+Sof(H52L)+Sof(C53A)+
 Sof(H53G)+Sof(H53H)+Sof(H53I)+Sof(H53J)+Sof(H53K)+Sof(H53L)+Sof(C54A)+
 Sof(H54G)+Sof(H54H)+Sof(H54I)+Sof(H54J)+Sof(H54K)+Sof(H54L)]+1*[Sof(C52B)+
 Sof(H52M)+Sof(H52N)+Sof(H52O)+Sof(H52P)+Sof(H52Q)+Sof(H52R)+Sof(C53B)+
 Sof(H53M)+Sof(H53N)+Sof(H53O)+Sof(H53P)+Sof(H53Q)+Sof(H53R)+Sof(C54B)+
 Sof(H54M)+Sof(H54N)+Sof(H54O)+Sof(H54P)+Sof(H54Q)+Sof(H54R)]+1*[Sof(C52C)+
 Sof(H52S)+Sof(H52T)+Sof(H52U)+Sof(H52V)+Sof(H52W)+Sof(H52X)+Sof(C53C)+
 Sof(C54C)]=1 with esd of 0.002
 1*[Sof(Cr1)+Sof(Cu1)]+1*[Sof(Cr2)+Sof(Cu2)]+1*[Sof(Cr3)+Sof(Cu3)]+1*[Sof(Cr4)+
 Sof(Cu4)]+1*[Sof(Cr5)+Sof(Cu5)]+1*[Sof(Cr6)+Sof(Cu6)]+1*[Sof(Cr7)+Sof(Cu7)]+1*
 [Sof(Cr8)+Sof(Cu8)]=7 with esd of 0.01
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(1)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(2)
 Sof(Cu1)=1-FVAR(2)
 Sof(Cr1)=FVAR(2)
 Sof(Cu2)=1-FVAR(3)
 Sof(Cr2)=FVAR(3)
 Sof(Cu3)=1-FVAR(4)
 Sof(Cr3)=FVAR(4)
 Sof(Cu4)=1-FVAR(5)
 Sof(Cr4)=FVAR(5)
 Sof(Cu5)=1-FVAR(6)
 Sof(Cr5)=FVAR(6)
 Sof(Cu6)=1-FVAR(7)
 Sof(Cr6)=FVAR(7)
 Sof(Cu7)=1-FVAR(8)
 Sof(Cr7)=FVAR(8)
 Sof(Cu8)=1-FVAR(9)
 Sof(Cr8)=FVAR(9)
 Sof(C11A)=Sof(C12A)=Sof(C13A)=Sof(C14A)=1-FVAR(10)
 Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(H12J)=Sof(H12K)=Sof(H12L)=Sof(H13G)=
 Sof(H13H)=Sof(H13I)=Sof(H13J)=Sof(H13K)=Sof(H13L)=Sof(H14G)=Sof(H14H)=
 Sof(H14I)=Sof(H14J)=Sof(H14K)=Sof(H14L)=0.5*(1-FVAR(11))
 Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(H12D)=Sof(H12E)=Sof(H12F)=Sof(H13A)=
 Sof(H13B)=Sof(H13C)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=Sof(H14D)=Sof(H14E)=Sof(H14F)=0.5*FVAR(11)
 Sof(C11)=Sof(C12)=Sof(C13)=Sof(C14)=FVAR(10)
 Sof(C16A)=Sof(C17A)=Sof(C18A)=Sof(C19A)=1-FVAR(11)
 Sof(H17G)=Sof(H17H)=Sof(H17I)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(H18G)=
 Sof(H18H)=Sof(H18I)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=Sof(H19J)=Sof(H19K)=Sof(H19L)=0.5*(1-FVAR(12))
 Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(H17D)=Sof(H17E)=Sof(H17F)=Sof(H18A)=
 Sof(H18B)=Sof(H18C)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=Sof(H19D)=Sof(H19E)=Sof(H19F)=0.5*FVAR(12)
 Sof(C16)=Sof(C17)=Sof(C18)=Sof(C19)=FVAR(11)
 Sof(C36A)=Sof(C37A)=Sof(C38A)=Sof(C39A)=1-FVAR(12)
 Sof(H37G)=Sof(H37H)=Sof(H37I)=Sof(H37J)=Sof(H37K)=Sof(H37L)=Sof(H38G)=
 Sof(H38H)=Sof(H38I)=Sof(H38J)=Sof(H38K)=Sof(H38L)=Sof(H39G)=Sof(H39H)=
 Sof(H39I)=Sof(H39J)=Sof(H39K)=Sof(H39L)=0.5*(1-FVAR(13))
 Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(H37D)=Sof(H37E)=Sof(H37F)=Sof(H38A)=
 Sof(H38B)=Sof(H38C)=Sof(H38D)=Sof(H38E)=Sof(H38F)=Sof(H39A)=Sof(H39B)=
 Sof(H39C)=Sof(H39D)=Sof(H39E)=Sof(H39F)=0.5*FVAR(13)
 Sof(C36)=Sof(C37)=Sof(C38)=Sof(C39)=FVAR(12)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C44A)=Sof(H44D)=Sof(H44E)=Sof(H44F)=1-FVAR(13)
 Sof(C41)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(H44C)=FVAR(13)
 Sof(C47A)=Sof(C48A)=Sof(C49A)=1-FVAR(14)
 Sof(H47G)=Sof(H47H)=Sof(H47I)=Sof(H47J)=Sof(H47K)=Sof(H47L)=Sof(H48G)=
 Sof(H48H)=Sof(H48I)=Sof(H48J)=Sof(H48K)=Sof(H48L)=Sof(H49G)=Sof(H49H)=
 Sof(H49I)=Sof(H49J)=Sof(H49K)=Sof(H49L)=0.5*(1-FVAR(15))
 Sof(H47A)=Sof(H47B)=Sof(H47C)=Sof(H47D)=Sof(H47E)=Sof(H47F)=Sof(H48A)=
 Sof(H48B)=Sof(H48C)=Sof(H48D)=Sof(H48E)=Sof(H48F)=Sof(H49A)=Sof(H49B)=
 Sof(H49C)=Sof(H49D)=Sof(H49E)=Sof(H49F)=0.5*FVAR(15)
 Sof(C47)=Sof(C48)=Sof(C49)=FVAR(14)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=0.488*FVAR(16)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=FVAR(15)
 1(DFIX)=1(DFIX)=1(DFIX)=1(DFIX)=1.633*FVAR(16)
 Sof(C72A)=Sof(C73A)=Sof(C74A)=1-FVAR(16)
 Sof(H72G)=Sof(H72H)=Sof(H72I)=Sof(H72J)=Sof(H72K)=Sof(H72L)=Sof(H73G)=
 Sof(H73H)=Sof(H73I)=Sof(H73J)=Sof(H73K)=Sof(H73L)=Sof(H74G)=Sof(H74H)=
 Sof(H74I)=Sof(H74J)=Sof(H74K)=Sof(H74L)=0.5*(1-FVAR(17))
 Sof(H72A)=Sof(H72B)=Sof(H72C)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(H73A)=
 Sof(H73B)=Sof(H73C)=Sof(H73D)=Sof(H73E)=Sof(H73F)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=Sof(H74D)=Sof(H74E)=Sof(H74F)=0.5*FVAR(17)
 Sof(C72)=Sof(C73)=Sof(C74)=FVAR(16)
 Sof(C86A)=Sof(C87A)=Sof(C88A)=Sof(C89A)=1-FVAR(17)
 Sof(H87G)=Sof(H87H)=Sof(H87I)=Sof(H87J)=Sof(H87K)=Sof(H87L)=Sof(H88G)=
 Sof(H88H)=Sof(H88I)=Sof(H88J)=Sof(H88K)=Sof(H88L)=Sof(H89G)=Sof(H89H)=
 Sof(H89I)=Sof(H89J)=Sof(H89K)=Sof(H89L)=0.5*(1-FVAR(18))
 Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(H88A)=
 Sof(H88B)=Sof(H88C)=Sof(H88D)=Sof(H88E)=Sof(H88F)=Sof(H89A)=Sof(H89B)=
 Sof(H89C)=Sof(H89D)=Sof(H89E)=Sof(H89F)=0.5*FVAR(18)
 Sof(C86)=Sof(C87)=Sof(C88)=Sof(C89)=FVAR(17)
 1(DFIX)=1(DFIX)=FVAR(18)
 1(DFIX)=1(DFIX)=FVAR(19)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(N1)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(20)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(N1A)=
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H2AC)=FVAR(21)
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=Sof(N1B)=
 Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H2BC)=FVAR(22)
 Uiso(N1)=Uiso(N1A)=Uiso(N1B)=FVAR(23)
 Uiso(C3)=Uiso(C1)=Uiso(C3A)=Uiso(C1A)=Uiso(C3B)=Uiso(C1B)=FVAR(24)
 Uiso(C4)=Uiso(C2)=Uiso(C4A)=Uiso(C2A)=Uiso(C4B)=Uiso(C2B)=FVAR(25)
 Uiso(C52)=Uiso(C53)=Uiso(C54)=Uiso(C52A)=Uiso(C53A)=Uiso(C54A)=Uiso(C52B)=
 Uiso(C53B)=Uiso(C54B)=Uiso(C52C)=Uiso(C53C)=Uiso(C54C)=FVAR(26)
 Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=Sof(H54D)=Sof(H54E)=Sof(H54F)=0.5*FVAR(28)
 Sof(C52)=Sof(C53)=Sof(C54)=FVAR(27)
 Sof(H52G)=Sof(H52H)=Sof(H52I)=Sof(H52J)=Sof(H52K)=Sof(H52L)=Sof(H53G)=
 Sof(H53H)=Sof(H53I)=Sof(H53J)=Sof(H53K)=Sof(H53L)=Sof(H54G)=Sof(H54H)=
 Sof(H54I)=Sof(H54J)=Sof(H54K)=Sof(H54L)=0.5*FVAR(29)
 Sof(C52A)=Sof(C53A)=Sof(C54A)=FVAR(28)
 Sof(H52M)=Sof(H52N)=Sof(H52O)=Sof(H52P)=Sof(H52Q)=Sof(H52R)=Sof(H53M)=
 Sof(H53N)=Sof(H53O)=Sof(H53P)=Sof(H53Q)=Sof(H53R)=Sof(H54M)=Sof(H54N)=
 Sof(H54O)=Sof(H54P)=Sof(H54Q)=Sof(H54R)=0.5*FVAR(30)
 Sof(C52B)=Sof(C53B)=Sof(C54B)=FVAR(29)
 Sof(H52S)=Sof(H52T)=Sof(H52U)=Sof(H52V)=Sof(H52W)=Sof(H52X)=0.5*FVAR(31)
 Sof(C52C)=Sof(C53C)=Sof(C54C)=FVAR(30)
 Fixed Sof: H22A(0.5) H22B(0.5) H22C(0.5) H22D(0.5) H22E(0.5) H22F(0.5)
 H23A(0.5) H23B(0.5) H23C(0.5) H23D(0.5) H23E(0.5) H23F(0.5) H24A(0.5)
 H24B(0.5) H24C(0.5) H24D(0.5) H24E(0.5) H24F(0.5) H57A(0.5) H57B(0.5)
 H57C(0.5) H57D(0.5) H57E(0.5) H57F(0.5) H58A(0.5) H58B(0.5) H58C(0.5)
 H58D(0.5) H58E(0.5) H58F(0.5) H59A(0.5) H59B(0.5) H59C(0.5) H59D(0.5)
 H59E(0.5) H59F(0.5) H77A(0.5) H77B(0.5) H77C(0.5) H77D(0.5) H77E(0.5)
 H77F(0.5) H78A(0.5) H78B(0.5) H78C(0.5) H78D(0.5) H78E(0.5) H78F(0.5)
 H79A(0.5) H79B(0.5) H79C(0.5) H79D(0.5) H79E(0.5) H79F(0.5) H82A(0.5)
 H82B(0.5) H82C(0.5) H82D(0.5) H82E(0.5) H82F(0.5) H83A(0.5) H83B(0.5)
 H83C(0.5) H83D(0.5) H83E(0.5) H83F(0.5) H84A(0.5) H84B(0.5) H84C(0.5)
 H84D(0.5) H84E(0.5) H84F(0.5) O98(0.5) C98(0.5) H98A(0.5) H98B(0.5) H98C(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C1(H1A,H1B), C3A(H3AA,H3AB), C1A(H1AA,H1AB), C3B(H3BA,H3BB),
 C1B(H1BA,H1BB)
6.b Disordered Me refined with riding coordinates:
 C12(H12A,H12B,H12C,H12D,H12E,H12F), C13(H13A,H13B,H13C,H13D,H13E,H13F),
 C14(H14A,H14B,H14C,H14D,H14E,H14F), C12A(H12G,H12H,H12I,H12J,H12K,H12L),
 C13A(H13G,H13H,H13I,H13J,H13K,H13L), C14A(H14G,H14H,H14I,H14J,H14K,H14L),
 C17(H17A,H17B,H17C,H17D,H17E,H17F), C18(H18A,H18B,H18C,H18D,H18E,H18F),
 C19(H19A,H19B,H19C,H19D,H19E,H19F), C17A(H17G,H17H,H17I,H17J,H17K,H17L),
 C18A(H18G,H18H,H18I,H18J,H18K,H18L), C19A(H19G,H19H,H19I,H19J,H19K,H19L),
 C22(H22A,H22B,H22C,H22D,H22E,H22F), C23(H23A,H23B,H23C,H23D,H23E,H23F),
 C24(H24A,H24B,H24C,H24D,H24E,H24F), C37(H37A,H37B,H37C,H37D,H37E,H37F),
 C38(H38A,H38B,H38C,H38D,H38E,H38F), C39(H39A,H39B,H39C,H39D,H39E,H39F),
 C37A(H37G,H37H,H37I,H37J,H37K,H37L), C38A(H38G,H38H,H38I,H38J,H38K,H38L),
 C39A(H39G,H39H,H39I,H39J,H39K,H39L), C47(H47A,H47B,H47C,H47D,H47E,H47F),
 C48(H48A,H48B,H48C,H48D,H48E,H48F), C49(H49A,H49B,H49C,H49D,H49E,H49F),
 C47A(H47G,H47H,H47I,H47J,H47K,H47L), C48A(H48G,H48H,H48I,H48J,H48K,H48L),
 C49A(H49G,H49H,H49I,H49J,H49K,H49L), C52(H52A,H52B,H52C,H52D,H52E,H52F),
 C53(H53A,H53B,H53C,H53D,H53E,H53F), C54(H54A,H54B,H54C,H54D,H54E,H54F),
 C52A(H52G,H52H,H52I,H52J,H52K,H52L), C53A(H53G,H53H,H53I,H53J,H53K,H53L),
 C54A(H54G,H54H,H54I,H54J,H54K,H54L), C52B(H52M,H52N,H52O,H52P,H52Q,H52R),
 C53B(H53M,H53N,H53O,H53P,H53Q,H53R), C54B(H54M,H54N,H54O,H54P,H54Q,H54R),
 C52C(H52S,H52T,H52U,H52V,H52W,H52X), C57(H57A,H57B,H57C,H57D,H57E,H57F),
 C58(H58A,H58B,H58C,H58D,H58E,H58F), C59(H59A,H59B,H59C,H59D,H59E,H59F),
 C72(H72A,H72B,H72C,H72D,H72E,H72F), C73(H73A,H73B,H73C,H73D,H73E,H73F),
 C74(H74A,H74B,H74C,H74D,H74E,H74F), C72A(H72G,H72H,H72I,H72J,H72K,H72L),
 C73A(H73G,H73H,H73I,H73J,H73K,H73L), C74A(H74G,H74H,H74I,H74J,H74K,H74L),
 C77(H77A,H77B,H77C,H77D,H77E,H77F), C78(H78A,H78B,H78C,H78D,H78E,H78F),
 C79(H79A,H79B,H79C,H79D,H79E,H79F), C82(H82A,H82B,H82C,H82D,H82E,H82F),
 C83(H83A,H83B,H83C,H83D,H83E,H83F), C84(H84A,H84B,H84C,H84D,H84E,H84F),
 C87(H87A,H87B,H87C,H87D,H87E,H87F), C88(H88A,H88B,H88C,H88D,H88E,H88F),
 C89(H89A,H89B,H89C,H89D,H89E,H89F), C87A(H87G,H87H,H87I,H87J,H87K,H87L),
 C88A(H88G,H88H,H88I,H88J,H88K,H88L), C89A(H89G,H89H,H89I,H89J,H89K,H89L)
6.c Idealised Me refined with riding coordinates:
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C42(H42A,H42B,H42C), C43(H43A,
 H43B,H43C), C44(H44A,H44B,H44C), C42A(H42D,H42E,H42F), C43A(H43D,H43E,H43F),
 C44A(H44D,H44E,H44F), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,
 H64C), C67(H67A,H67B,H67C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C4(H4A,
 H4B,H4C), C2(H2A,H2B,H2C), C4A(H4AA,H4AB,H4AC), C2A(H2AA,H2AB,H2AC), C4B(H4BA,
 H4BB,H4BC), C2B(H2BA,H2BB,H2BC), C98(H98A,H98B,H98C)
;
_olex2_submission_special_instructions 'No special instructions were received'