Orthogonal binding and displacement of different guest types using a coordination cage host with cavity-based and surface-based binding sites
Ludden, Michael D.; Taylor, Christopher G. P.; Ward, Michael D.; Chemical Science  (2021) –; doi:10.1039/D1SC04272F

data_1564489
_publ_section_title
;
 Orthogonal binding and displacement of different guest types using a
 coordination cage host with cavity-based and surface-based binding sites
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04272F
_journal_year                    2021
_chemical_formula_moiety
'C336 H264 Co8 N72, 2(C10 H9 N O2), 16(F6 P), 33[CH3OH]'
_chemical_formula_sum            'C389 H414 Co8 F96 N74 O37 P16'
_chemical_formula_weight         9508.88
_chemical_name_systematic        H?MAC?PF6
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-03 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.2150(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.60663(19)
_cell_length_b                   29.36102(18)
_cell_length_c                   41.9366(4)
_cell_measurement_reflns_used    70138
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.621631074676326
_cell_measurement_theta_min      0.9448603043551419
_cell_volume                     42273.8(5)
_computing_cell_refinement
'DIALS 2theta refinement, DIALS 3.1.2-gc563cd297-release'
_computing_data_collection       'GDA - generic data acquisition software'
_computing_data_reduction
;
aimless (Evans, P. R. and Murshudov, G. N., 2013)
ccp4 (Winn, M. D. et al., 2011)
DIALS 3.1.2-gc563cd297-release (Winter, G. et al., 2018)
pointless (Evans, P., 2006)
XIA2 0.7.90-g7281562a-dials-3.1 (Winter, G., 2010)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Fixed \c 3-circle diffractometer'
_diffrn_measurement_device_type  'Fluid Film Devices'
_diffrn_measurement_method       'shutterless scans'
_diffrn_measurement_specimen_support 'MiTeGen MicroMount'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            321209
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         29.022
_diffrn_reflns_theta_min         0.949
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.446
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9717544809001109
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CCP4 7.1.003: AIMLESS, version 0.7.4 : 13/12/18
Scaling & analysis of unmerged intensities, absorption correction using spherical harmonics
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       block
_exptl_crystal_F_000             19528
_exptl_crystal_preparation
'Crystal was soaked in methanolic mother liquor (from the solvothermal crystals growth). A saturated methanolic solution of tetra-butyl Hexafluorophosphate  was added along with a saturated methanolic solution of 7-amino-4-methyl coumarin and left for around 24 hours. Crystals were transferred to Fomblin oil before a crystal was mounted on a MiteGen Microloop and flash frozen under liquid nitrogen for storage.'
_exptl_crystal_recrystallization_method
'slow cooling from solvothermal synthesis'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.875
_refine_diff_density_min         -1.591
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.00015(3)
_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   1.275
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2910
_refine_ls_number_reflns         61669
_refine_ls_number_restraints     12076
_refine_ls_restrained_S_all      1.454
_refine_ls_R_factor_all          0.1472
_refine_ls_R_factor_gt           0.1033
_refine_ls_shift/su_max          0.002
_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          0.3303
_refine_ls_wR_factor_ref         0.3670
_reflns_Friedel_coverage         0.000
_reflns_number_gt                34246
_reflns_number_total             61669
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc04272f2.cif
_cod_data_source_block           dmwms-2v2-333_pf6
_cod_original_cell_volume        42273.8(4)
_cod_database_code               1564489
_smtbx_masks_special_details
;
A solvent mask was calculated and 2372 electrons were 
found in a volume of 8110\%A^3^ in 1 void per unit cell. 
This is consistent with the presence of 
33[CH3OH] per Formula Unit 
which account for 2376 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.974
_shelx_estimated_absorpt_t_min   0.957
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim N21A \\sim
N22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim N31A \\sim C32A \\sim
C33A \\sim C34A \\sim C35A \\sim C36A \\sim N41A \\sim N42A \\sim C43A \\sim
C44A \\sim C45A \\sim C46A \\sim C51A \\sim C52A \\sim C53A \\sim C54A \\sim
C55A \\sim C56A \\sim C61A \\sim C62A \\sim C63A \\sim C64A \\sim N11B \\sim
C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim N21B \\sim N22B \\sim
C23B \\sim C24B \\sim C25B \\sim C26B \\sim N31B \\sim C32B \\sim C33B \\sim
C34B \\sim C35B \\sim C36B \\sim N41B \\sim N42B \\sim C43B \\sim C44B \\sim
C45B \\sim C46B \\sim C51B \\sim C52B \\sim C53B \\sim C54B \\sim C55B \\sim
C56B \\sim C61B \\sim C62B \\sim C63B \\sim C64B \\sim N11C \\sim C12C \\sim
C13C \\sim C14C \\sim C15C \\sim C16C \\sim N21C \\sim N22C \\sim C23C \\sim
C24C \\sim C25C \\sim C26C \\sim N31C \\sim C32C \\sim C33C \\sim C34C \\sim
C35C \\sim C36C \\sim N41C \\sim N42C \\sim C43C \\sim C44C \\sim C45C \\sim
C46C \\sim C51C \\sim C52C \\sim C53C \\sim C54C \\sim C55C \\sim C56C \\sim
C61C \\sim C62C \\sim C63C \\sim C64C \\sim N11D \\sim C12D \\sim C13D \\sim
C14D \\sim C15D \\sim C16D \\sim N21D \\sim N22D \\sim C23D \\sim C24D \\sim
C25D \\sim C26D \\sim N31D \\sim C32D \\sim C33D \\sim C34D \\sim C35D \\sim
C36D \\sim N41D \\sim N42D \\sim C43D \\sim C44D \\sim C45D \\sim C46D \\sim
C51D \\sim C52D \\sim C53D \\sim C54D \\sim C55D \\sim C56D \\sim C61D \\sim
C62D \\sim C63D \\sim C64D \\sim N11E \\sim C12E \\sim C13E \\sim C14E \\sim
C15E \\sim C16E \\sim N21E \\sim N22E \\sim C23E \\sim C24E \\sim C25E \\sim
C26E \\sim N31E \\sim C32E \\sim C33E \\sim C34E \\sim C35E \\sim C36E \\sim
N41E \\sim N42E \\sim C43E \\sim C44E \\sim C45E \\sim C46E \\sim C51E \\sim
C52E \\sim C53E \\sim C54E \\sim C55E \\sim C56E \\sim C61E \\sim C62E \\sim
C63E \\sim C64E \\sim N11F \\sim C12F \\sim C13F \\sim C14F \\sim C15F \\sim
C16F \\sim N21F \\sim N22F \\sim C23F \\sim C24F \\sim C25F \\sim C26F \\sim
N31F \\sim C32F \\sim C33F \\sim C34F \\sim C35F \\sim C36F \\sim N41F \\sim
N42F \\sim C43F \\sim C44F \\sim C45F \\sim C46F \\sim C51F \\sim C52F \\sim
C53F \\sim C54F \\sim C55F \\sim C56F \\sim C61F \\sim C62F \\sim C63F \\sim
C64F \\sim O10G \\sim C11G \\sim C12G \\sim C13G \\sim C14G \\sim C15G \\sim
C16G \\sim C17G \\sim C18G \\sim C19G \\sim O20G \\sim C21G \\sim N22G \\sim
P11X \\sim F12X \\sim F13X \\sim F14X \\sim F15X \\sim F16X \\sim F17X \\sim
P21X \\sim F22X \\sim F23X \\sim F24X \\sim F25X \\sim F26X \\sim F27X \\sim P1
\\sim F22Y \\sim F25Y \\sim F26Y \\sim F27Y \\sim F23Y \\sim F24Y \\sim P31X
\\sim F32X \\sim F33X \\sim F34X \\sim F35X \\sim F36X \\sim F37X \\sim P31Y
\\sim F32Y \\sim F33Y \\sim F34Y \\sim F35Y \\sim F36Y \\sim F37Y \\sim P41X
\\sim F42X \\sim F43X \\sim F44X \\sim F45X \\sim F46X \\sim F47X \\sim P51X
\\sim F52X \\sim F53X \\sim F54X \\sim F55X \\sim F56X \\sim F57X \\sim P51Y
\\sim F52Y \\sim F53Y \\sim F54Y \\sim F55Y \\sim F56Y \\sim F57Y \\sim P51Z
\\sim F52Z \\sim F53Z \\sim F54Z \\sim F55Z \\sim F56Z \\sim F57Z \\sim P61X
\\sim F62X \\sim F63X \\sim F66X \\sim F64X \\sim F65X \\sim F67X \\sim P71X
\\sim F72X \\sim F73X \\sim F74X \\sim F75X \\sim F76X \\sim F77X \\sim P71Y
\\sim F77Y \\sim F76Y \\sim F75Y \\sim F73Y \\sim F72Y \\sim F74Y \\sim P81X
\\sim F82X \\sim F83X \\sim F84X \\sim F85X \\sim F86X \\sim F87X \\sim P81Y
\\sim F82Y \\sim F83Y \\sim F84Y \\sim F85Y \\sim F86Y \\sim F87Y \\sim P91X
\\sim F92X \\sim F93X \\sim F94X: within 2.5A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2.5A
3. Rigid body (RIGU) restrains
 N11A, C12A, C13A, C14A, C15A, C16A, N21A, N22A, C23A, C24A, C25A, C26A, N31A,
 C32A, C33A, C34A, C35A, C36A, N41A, N42A, C43A, C44A, C45A, C46A, C51A, C52A,
 C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A, N11B, C12B, C13B, C14B, C15B,
 C16B, N21B, N22B, C23B, C24B, C25B, C26B, N31B, C32B, C33B, C34B, C35B, C36B,
 N41B, N42B, C43B, C44B, C45B, C46B, C51B, C52B, C53B, C54B, C55B, C56B, C61B,
 C62B, C63B, C64B, N11C, C12C, C13C, C14C, C15C, C16C, N21C, N22C, C23C, C24C,
 C25C, C26C, N31C, C32C, C33C, C34C, C35C, C36C, N41C, N42C, C43C, C44C, C45C,
 C46C, C51C, C52C, C53C, C54C, C55C, C56C, C61C, C62C, C63C, C64C, N11D, C12D,
 C13D, C14D, C15D, C16D, N21D, N22D, C23D, C24D, C25D, C26D, N31D, C32D, C33D,
 C34D, C35D, C36D, N41D, N42D, C43D, C44D, C45D, C46D, C51D, C52D, C53D, C54D,
 C55D, C56D, C61D, C62D, C63D, C64D, N11E, C12E, C13E, C14E, C15E, C16E, N21E,
 N22E, C23E, C24E, C25E, C26E, N31E, C32E, C33E, C34E, C35E, C36E, N41E, N42E,
 C43E, C44E, C45E, C46E, C51E, C52E, C53E, C54E, C55E, C56E, C61E, C62E, C63E,
 C64E, N11F, C12F, C13F, C14F, C15F, C16F, N21F, N22F, C23F, C24F, C25F, C26F,
 N31F, C32F, C33F, C34F, C35F, C36F, N41F, N42F, C43F, C44F, C45F, C46F, C51F,
 C52F, C53F, C54F, C55F, C56F, C61F, C62F, C63F, C64F, O10G, C11G, C12G, C13G,
 C14G, C15G, C16G, C17G, C18G, C19G, O20G, C21G, N22G, P11X, F12X, F13X, F14X,
 F15X, F16X, F17X, P21X, F22X, F23X, F24X, F25X, F26X, F27X, P1, F22Y, F25Y,
 F26Y, F27Y, F23Y, F24Y, P31X, F32X, F33X, F34X, F35X, F36X, F37X, P31Y, F32Y,
 F33Y, F34Y, F35Y, F36Y, F37Y, P41X, F42X, F43X, F44X, F45X, F46X, F47X, P51X,
 F52X, F53X, F54X, F55X, F56X, F57X, P51Y, F52Y, F53Y, F54Y, F55Y, F56Y, F57Y,
 P51Z, F52Z, F53Z, F54Z, F55Z, F56Z, F57Z, P61X, F62X, F63X, F66X, F64X, F65X,
 F67X, P71X, F72X, F73X, F74X, F75X, F76X, F77X, P71Y, F77Y, F76Y, F75Y, F73Y,
 F72Y, F74Y, P81X, F82X, F83X, F84X, F85X, F86X, F87X, P81Y, F82Y, F83Y, F84Y,
 F85Y, F86Y, F87Y, P91X, F92X, F93X, F94X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31A, C32A, C33A, C34A, C35A, C36A}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41A, N42A, C43A, C44A, C45A}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11B, C12B, C13B, C14B, C15B, C16B}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31B, C32B, C33B, C34B, C35B, C36B}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41B, N42B, C43B, C44B, C45B}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C51B, C52B, C53B, C54B, C55B, C56B, C61B, C62B, C63B, C64B}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11C, C12C, C13C, C14C, C15C, C16C}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21C, N22C, C23C, C24C, C25C}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31C, C32C, C33C, C34C, C35C, C36C}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41C, N42C, C43C, C44C, C45C}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C51C, C52C, C53C, C54C, C55C, C56C, C61C, C62C, C63C, C64C}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11D, C12D, C13D, C14D, C15D, C16D}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21D, N22D, C23D, C24D, C25D}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31D, C32D, C33D, C34D, C35D, C36D}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41D, N42D, C43D, C44D, C45D}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C51D, C52D, C53D, C54D, C55D, C56D, C61D, C62D, C63D, C64D}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11E, C12E, C13E, C14E, C15E, C16E}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21E, N22E, C23E, C24E, C25E}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31E, C32E, C33E, C34E, C35E, C36E}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41E, N42E, C43E, C44E, C45E}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C51E, C52E, C53E, C54E, C55E, C56E, C61E, C62E, C63E, C64E}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N11F, C12F, C13F, C14F, C15F, C16F}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N21F, N22F, C23F, C24F, C25F}
{N11A, C12A, C13A, C14A, C15A, C16A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N31F, C32F, C33F, C34F, C35F, C36F}
{N21A, N22A, C23A, C24A, C25A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N41F, N42F, C43F, C44F, C45F}
{C51A, C52A, C53A, C54A, C55A, C56A, C61A, C62A, C63A, C64A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C51F, C52F, C53F, C54F, C55F, C56F, C61F, C62F, C63F, C64F}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P21X, F22X, F23X, F24X, F25X, F26X, F27X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P1, F22Y, F25Y, F26Y, F27Y, F23Y, F24Y}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P31X, F32X, F33X, F34X, F35X, F36X, F37X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P31Y, F32Y, F33Y, F34Y, F35Y, F36Y, F37Y}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P41X, F42X, F43X, F44X, F45X, F46X, F47X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P51X, F52X, F53X, F54X, F55X, F56X, F57X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P51Y, F52Y, F53Y, F54Y, F55Y, F56Y, F57Y}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P51Z, F52Z, F53Z, F54Z, F55Z, F56Z, F57Z}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P61X, F62X, F63X, F66X, F64X, F65X, F67X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P71X, F72X, F73X, F74X, F75X, F76X, F77X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P71Y, F77Y, F76Y, F75Y, F73Y, F72Y, F74Y}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P81X, F82X, F83X, F84X, F85X, F86X, F87X}
{P11X, F12X, F13X, F14X, F15X, F16X, F17X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P81Y, F82Y, F83Y, F84Y, F85Y, F86Y, F87Y}
{P11X, F12X, F13X, F14X} sigma for 1-2: 0.02, 1-3: 0.04
as in
{P91X, F92X, F93X, F94X}
5. Others
 Sof(P71Y)=Sof(F77Y)=Sof(F76Y)=Sof(F75Y)=Sof(F73Y)=Sof(F72Y)=Sof(F74Y)=1-FVAR(1)
 Sof(P71X)=Sof(F72X)=Sof(F73X)=Sof(F74X)=Sof(F75X)=Sof(F76X)=Sof(F77X)=FVAR(1)
 Sof(P1)=Sof(F22Y)=Sof(F25Y)=Sof(F26Y)=Sof(F27Y)=Sof(F23Y)=Sof(F24Y)=1-FVAR(2)
 Sof(P21X)=Sof(F22X)=Sof(F23X)=Sof(F24X)=Sof(F25X)=Sof(F26X)=Sof(F27X)=FVAR(2)
 Sof(P51Z)=Sof(F52Z)=Sof(F53Z)=Sof(F54Z)=Sof(F55Z)=Sof(F56Z)=Sof(F57Z)=0.75*(1-
 FVAR(4))
 Sof(P51Y)=Sof(F52Y)=Sof(F53Y)=Sof(F54Y)=Sof(F55Y)=Sof(F56Y)=Sof(F57Y)=0.75*
 FVAR(4)
 Sof(P31Y)=Sof(F32Y)=Sof(F33Y)=Sof(F34Y)=Sof(F35Y)=Sof(F36Y)=Sof(F37Y)=1-FVAR(4)
 Sof(P31X)=Sof(F32X)=Sof(F33X)=Sof(F34X)=Sof(F35X)=Sof(F36X)=Sof(F37X)=FVAR(4)
 Fixed Sof: P51X(0.25) F52X(0.25) F53X(0.25) F54X(0.25) F55X(0.25) F56X(0.25)
 F57X(0.25) P61X(0.5) F62X(0.5) F63X(0.5) F66X(0.5) F64X(0.5) F65X(0.5)
 F67X(0.5) P81X(0.75) F82X(0.75) F83X(0.75) F84X(0.75) F85X(0.75) F86X(0.75)
 F87X(0.75) P81Y(0.25) F82Y(0.25) F83Y(0.25) F84Y(0.25) F85Y(0.25) F86Y(0.25)
 F87Y(0.25)
6.a Secondary CH2 refined with riding coordinates:
 C26A(H26A,H26B), C46A(H46A,H46B), C26B(H26C,H26D), C46B(H46C,H46D), C26C(H26E,
 H26F), C46C(H46E,H46F), C26D(H26G,H26H), C46D(H46G,H46H), C26E(H26I,H26J),
 C46E(H46I,H46J), C26F(H26K,H26L), C46F(H46K,H46L)
6.b Aromatic/amide H refined with riding coordinates:
 C13A(H13A), C14A(H14A), C15A(H15A), C16A(H16A), C23A(H23A), C24A(H24A),
 C33A(H33A), C34A(H34A), C35A(H35A), C36A(H36A), C43A(H43A), C44A(H44A),
 C52A(H52A), C53A(H53A), C54A(H54A), C61A(H61A), C62A(H62A), C63A(H63A),
 C13B(H13B), C14B(H14B), C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B),
 C33B(H33B), C34B(H34B), C35B(H35B), C36B(H36B), C43B(H43B), C44B(H44B),
 C52B(H52B), C53B(H53B), C54B(H54B), C61B(H61B), C62B(H62B), C63B(H63B),
 C13C(H13C), C14C(H14C), C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C),
 C33C(H33C), C34C(H34C), C35C(H35C), C36C(H36C), C43C(H43C), C44C(H44C),
 C52C(H52C), C53C(H53C), C54C(H54C), C61C(H61C), C62C(H62C), C63C(H63C),
 C13D(H13D), C14D(H14D), C15D(H15D), C16D(H16D), C23D(H23D), C24D(H24D),
 C33D(H33D), C34D(H34D), C35D(H35D), C36D(H36D), C43D(H43D), C44D(H44D),
 C52D(H52D), C53D(H53D), C54D(H54D), C61D(H61D), C62D(H62D), C63D(H63D),
 C13E(H13E), C14E(H14E), C15E(H15E), C16E(H16E), C23E(H23E), C24E(H24E),
 C33E(H33E), C34E(H34E), C35E(H35E), C36E(H36E), C43E(H43E), C44E(H44E),
 C52E(H52E), C53E(H53E), C54E(H54E), C61E(H61E), C62E(H62E), C63E(H63E),
 C13F(H13F), C14F(H14F), C15F(H15F), C16F(H16F), C23F(H23F), C24F(H24F),
 C33F(H33F), C34F(H34F), C35F(H35F), C36F(H36F), C43F(H43F), C44F(H44F),
 C52F(H52F), C53F(H53F), C54F(H54F), C61F(H61F), C62F(H62F), C63F(H63F),
 C12G(H12G), C16G(H16G), C18G(H18G), C19G(H19G)
6.c X=CH2 refined with riding coordinates:
 N22G(H22A,H22B)
6.d Idealised Me refined as rotating group:
 C21G(H21A,H21B,H21C)
;
_shelx_res_checksum              78061
_olex2_submission_special_instructions 'No special instructions were received'