#------------------------------------------------------------------------------
#$Date: 2021-09-01 01:16:13 +0300 (Wed, 01 Sep 2021) $
#$Revision: 268332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/44/1564490.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1564490
loop_
_publ_author_name
'Ludden, Michael D.'
'Taylor, Christopher G. P.'
'Ward, Michael D.'
_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
'0.75(C336 H260 Co8 N72), C84 H66 Co2 N18, 8.25(C F3 O3 S), 7.75[SO3CF3], 14.083[CH3OH], 6.333[CH3OH], 0.084[CH3OH]'
_chemical_formula_sum            'C372.49 H342.99 Co8 F48 N72 O68.49 S16'
_chemical_formula_weight         8820.28
_chemical_name_systematic        H?CF3SO3
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-07-08
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-01 deposited with the CCDC.	2021-08-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            12
_cell_length_a                   61.6062(5)
_cell_length_b                   61.6062(5)
_cell_length_c                   38.3057(4)
_cell_measurement_reflns_used    72635
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      21.060576245440465
_cell_measurement_theta_min      0.6351604103104871
_cell_volume                     125905(2)
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Photon counting pixel array'
_diffrn_detector_type            'Dectris PILATUS 2M'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Fixed χ 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  0.0842
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       76
_diffrn_reflns_limit_h_min       -76
_diffrn_reflns_limit_k_max       76
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            517504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         25.503
_diffrn_reflns_theta_min         0.634
_diffrn_source                   Synchrotron
_diffrn_source_details           'Allan et al. (2017)'
_diffrn_source_type              'Diamond Light Source Beamline I19-1'
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.9719305294973196
_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    1.396
_exptl_crystal_description       block
_exptl_crystal_F_000             54406
_exptl_crystal_preparation
'Crystal was soaked in methanolic mother liquor (from the solvothermal crystals growth). A saturated methanolic solution of tetra-butyl ammonium triflate 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          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.306
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3145
_refine_ls_number_reflns         57192
_refine_ls_number_restraints     5148
_refine_ls_restrained_S_all      1.287
_refine_ls_R_factor_all          0.1845
_refine_ls_R_factor_gt           0.1208
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3476
_refine_ls_wR_factor_ref         0.4006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                26843
_reflns_number_total             57192
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04272f2.cif
_cod_data_source_block           dmwms-2v2-330_so3cf3
_cod_original_cell_volume        125905.0(16)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1564490
_smtbx_masks_special_details
;
A solvent mask was calculated and 11223 electrons were 
found in a volume of 36170Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
7.75[SO3CF3], 14.083[CH3OH], 6.333[CH3OH], 0.084[CH3OH] per Unit Cell 
which account for 11217 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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.969
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C15X-F16X = C15X-F17X = C15X-F18X
 1.322 with sigma of 0.02
 C15X-S11X
 1.814 with sigma of 0.02
 S11X-O12X = S11X-O13X = S11X-O14X
 1.433 with sigma of 0.02
 C25X-F26X = C25X-F27X = C25X-F28X
 1.322 with sigma of 0.02
 C25X-S21X
 1.814 with sigma of 0.02
 S21X-O22X = S21X-O23X = S21X-O24X
 1.433 with sigma of 0.02
 C35X-F36X = C35X-F37X = C35X-F38X
 1.322 with sigma of 0.02
 C35X-S31X
 1.814 with sigma of 0.02
 S31X-O32X = S31X-O33X = S31X-O34X
 1.433 with sigma of 0.02
 C45X-F46X = C45X-F47X = C45X-F48X
 1.322 with sigma of 0.02
 C45X-S41X
 1.814 with sigma of 0.02
 S41X-O42X = S41X-O43X = S41X-O44X
 1.433 with sigma of 0.02
 C55X-F56X = C55X-F57X = C55X-F58X
 1.322 with sigma of 0.02
 C55X-S51X
 1.814 with sigma of 0.02
 S51X-O52X = S51X-O53X = S51X-O54X
 1.433 with sigma of 0.02
 C65X-F66X = C65X-F67X = C65X-F68X
 1.322 with sigma of 0.02
 C65X-S61X
 1.814 with sigma of 0.02
 S61X-O62X = S61X-O63X = S61X-O64X
 1.433 with sigma of 0.02
 C75X-F76X = C75X-F77X = C75X-F78X
 1.322 with sigma of 0.02
 C75X-S71X
 1.814 with sigma of 0.02
 S71X-O72X = S71X-O73X = S71X-O74X
 1.433 with sigma of 0.02
 C85X-F86X = C85X-F87X = C85X-F88X
 1.322 with sigma of 0.02
 C85X-S81X
 1.814 with sigma of 0.02
 S81X-O82X = S81X-O83X = S81X-O84X
 1.433 with sigma of 0.02
 C95X-F96X = C95X-F97X = C95X-F98X
 1.322 with sigma of 0.02
 C95X-S91X
 1.814 with sigma of 0.02
 S91X-O92X = S91X-O93X = S91X-O94X
 1.433 with sigma of 0.02
 S11X-F16X = S11X-F17X = S11X-F18X
 2.658 with sigma of 0.04
 F16X-F17X = F16X-F18X = F17X-F18X
 2.15 with sigma of 0.04
 O12X-O13X = O12X-O14X = O13X-O14X
 2.44 with sigma of 0.04
 C15X-O12X = C15X-O13X = C15X-O14X
 2.58 with sigma of 0.04
 S21X-F26X = S21X-F27X = S21X-F28X
 2.658 with sigma of 0.04
 F26X-F27X = F26X-F28X = F27X-F28X
 2.15 with sigma of 0.04
 O22X-O23X = O22X-O24X = O23X-O24X
 2.44 with sigma of 0.04
 C25X-O22X = C25X-O23X = C25X-O24X
 2.58 with sigma of 0.04
 S31X-F36X = S31X-F37X = S31X-F38X
 2.658 with sigma of 0.04
 F36X-F37X = F36X-F38X = F37X-F38X
 2.15 with sigma of 0.04
 O32X-O33X = O32X-O34X = O33X-O34X
 2.44 with sigma of 0.04
 C35X-O32X = C35X-O33X = C35X-O34X
 2.58 with sigma of 0.04
 S41X-F46X = S41X-F47X = S41X-F48X
 2.658 with sigma of 0.04
 F46X-F47X = F46X-F48X = F47X-F48X
 2.15 with sigma of 0.04
 O42X-O43X = O42X-O44X = O43X-O44X
 2.44 with sigma of 0.04
 C45X-O42X = C45X-O43X = C45X-O44X
 2.58 with sigma of 0.04
 S51X-F56X = S51X-F57X = S51X-F58X
 2.658 with sigma of 0.04
 F56X-F57X = F56X-F58X = F57X-F58X
 2.15 with sigma of 0.04
 O52X-O53X = O52X-O54X = O53X-O54X
 2.44 with sigma of 0.04
 C55X-O52X = C55X-O53X = C55X-O54X
 2.58 with sigma of 0.04
 S61X-F66X = S61X-F67X = S61X-F68X
 2.658 with sigma of 0.04
 F66X-F67X = F66X-F68X = F67X-F68X
 2.15 with sigma of 0.04
 O62X-O63X = O62X-O64X = O63X-O64X
 2.44 with sigma of 0.04
 C65X-O62X = C65X-O63X = C65X-O64X
 2.58 with sigma of 0.04
 S71X-F76X = S71X-F77X = S71X-F78X
 2.658 with sigma of 0.04
 F76X-F77X = F76X-F78X = F77X-F78X
 2.15 with sigma of 0.04
 O72X-O73X = O72X-O74X = O73X-O74X
 2.44 with sigma of 0.04
 C75X-O72X = C75X-O73X = C75X-O74X
 2.58 with sigma of 0.04
 S81X-F86X = S81X-F87X = S81X-F88X
 2.658 with sigma of 0.04
 F86X-F87X = F86X-F88X = F87X-F88X
 2.15 with sigma of 0.04
 O82X-O83X = O82X-O84X = O83X-O84X
 2.44 with sigma of 0.04
 C85X-O82X = C85X-O83X = C85X-O84X
 2.58 with sigma of 0.04
 S91X-F96X = S91X-F97X = S91X-F98X
 2.658 with sigma of 0.04
 F96X-F97X = F96X-F98X = F97X-F98X
 2.15 with sigma of 0.04
 O92X-O93X = O92X-O94X = O93X-O94X
 2.44 with sigma of 0.04
 C95X-O92X = C95X-O93X = C95X-O94X
 2.58 with sigma of 0.04
3. 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 C50A \\sim C51A \\sim C52A \\sim C53A \\sim
C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A \\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 C50B \\sim C51B \\sim C52B \\sim C53B \\sim C54B \\sim
C55B \\sim C56B \\sim C57B \\sim C58B \\sim C59B \\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 C50C \\sim C51C \\sim C52C \\sim C53C \\sim C54C \\sim C55C \\sim
C56C \\sim C57C \\sim C58C \\sim C59C \\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
C50D \\sim C51D \\sim C52D \\sim C53D \\sim C54D \\sim C55D \\sim C56D \\sim
C57D \\sim C58D \\sim C59D \\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 C50E \\sim
C51E \\sim C52E \\sim C53E \\sim C54E \\sim C55E \\sim C56E \\sim C57E \\sim
C58E \\sim C59E \\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 C50F \\sim C51F \\sim
C52F \\sim C53F \\sim C54F \\sim C55F \\sim C56F \\sim C57F \\sim C58F \\sim
C59F \\sim N11G \\sim C12G \\sim C13G \\sim C14G \\sim C15G \\sim C16G \\sim
N21G \\sim N22G \\sim C23G \\sim C24G \\sim C25G \\sim C26G \\sim N31G \\sim
C32G \\sim C33G \\sim C34G \\sim C35G \\sim C36G \\sim N41G \\sim N42G \\sim
C43G \\sim C44G \\sim C45G \\sim C46G \\sim C50G \\sim C51G \\sim C52G \\sim
C53G \\sim C54G \\sim C55G \\sim C56G \\sim C57G \\sim C58G \\sim C59G \\sim
N11H \\sim C12H \\sim C13H \\sim C14H \\sim C15H \\sim C16H \\sim N21H \\sim
N22H \\sim C23H \\sim C24H \\sim C25H \\sim C26H \\sim N31H \\sim C32H \\sim
C33H \\sim C34H \\sim C35H \\sim C36H \\sim N41H \\sim N42H \\sim C43H \\sim
C44H \\sim C45H \\sim C46H \\sim C50H \\sim C51H \\sim C52H \\sim C53H \\sim
C54H \\sim C55H \\sim C56H \\sim C57H \\sim C58H \\sim C59H \\sim S11X \\sim
O12X \\sim O13X \\sim O14X \\sim C15X \\sim F16X \\sim F17X \\sim F18X \\sim
S21X \\sim O22X \\sim O23X \\sim O24X \\sim C25X \\sim F26X \\sim F27X \\sim
F28X \\sim S31X \\sim O32X \\sim O33X \\sim O34X \\sim C35X \\sim F36X \\sim
F37X \\sim F38X \\sim S41X \\sim O42X \\sim O43X \\sim O44X \\sim C45X \\sim
F46X \\sim F47X \\sim F48X \\sim S51X \\sim O52X \\sim O53X \\sim O54X \\sim
C55X \\sim F56X \\sim F57X \\sim F58X \\sim S61X \\sim O63X \\sim O62X \\sim
O64X \\sim C65X \\sim F66X \\sim F67X \\sim F68X \\sim S71X \\sim O74X \\sim
O73X \\sim O72X \\sim C75X \\sim F76X \\sim F77X \\sim F78X \\sim S81X \\sim
O82X \\sim O83X \\sim O84X \\sim C85X \\sim F86X \\sim F87X \\sim F88X \\sim
S91X \\sim O92X \\sim O93X \\sim O94X \\sim C95X \\sim F96X \\sim F97X \\sim
F98X: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
4. 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, C50A, C51A,
 C52A, C53A, C54A, C55A, C56A, C57A, C58A, C59A, N11B, C12B, C13B, C14B, C15B,
 C16B, N21B, N22B, C23B, C24B, C25B, C26B, N31B, C32B, C33B, C34B, C35B, C36B,
 N41B, N42B, C43B, C44B, C45B, C46B, C50B, C51B, C52B, C53B, C54B, C55B, C56B,
 C57B, C58B, C59B, N11C, C12C, C13C, C14C, C15C, C16C, N21C, N22C, C23C, C24C,
 C25C, C26C, N31C, C32C, C33C, C34C, C35C, C36C, N41C, N42C, C43C, C44C, C45C,
 C46C, C50C, C51C, C52C, C53C, C54C, C55C, C56C, C57C, C58C, C59C, N11D, C12D,
 C13D, C14D, C15D, C16D, N21D, N22D, C23D, C24D, C25D, C26D, N31D, C32D, C33D,
 C34D, C35D, C36D, N41D, N42D, C43D, C44D, C45D, C46D, C50D, C51D, C52D, C53D,
 C54D, C55D, C56D, C57D, C58D, C59D, N11E, C12E, C13E, C14E, C15E, C16E, N21E,
 N22E, C23E, C24E, C25E, C26E, N31E, C32E, C33E, C34E, C35E, C36E, N41E, N42E,
 C43E, C44E, C45E, C46E, C50E, C51E, C52E, C53E, C54E, C55E, C56E, C57E, C58E,
 C59E, N11F, C12F, C13F, C14F, C15F, C16F, N21F, N22F, C23F, C24F, C25F, C26F,
 N31F, C32F, C33F, C34F, C35F, C36F, N41F, N42F, C43F, C44F, C45F, C46F, C50F,
 C51F, C52F, C53F, C54F, C55F, C56F, C57F, C58F, C59F, N11G, C12G, C13G, C14G,
 C15G, C16G, N21G, N22G, C23G, C24G, C25G, C26G, N31G, C32G, C33G, C34G, C35G,
 C36G, N41G, N42G, C43G, C44G, C45G, C46G, C50G, C51G, C52G, C53G, C54G, C55G,
 C56G, C57G, C58G, C59G, N11H, C12H, C13H, C14H, C15H, C16H, N21H, N22H, C23H,
 C24H, C25H, C26H, N31H, C32H, C33H, C34H, C35H, C36H, N41H, N42H, C43H, C44H,
 C45H, C46H, C50H, C51H, C52H, C53H, C54H, C55H, C56H, C57H, C58H, C59H, S11X,
 O12X, O13X, O14X, C15X, F16X, F17X, F18X, S21X, O22X, O23X, O24X, C25X, F26X,
 F27X, F28X, S31X, O32X, O33X, O34X, C35X, F36X, F37X, F38X, S41X, O42X, O43X,
 O44X, C45X, F46X, F47X, F48X, S51X, O52X, O53X, O54X, C55X, F56X, F57X, F58X,
 S61X, O63X, O62X, O64X, C65X, F66X, F67X, F68X, S71X, O74X, O73X, O72X, C75X,
 F76X, F77X, F78X, S81X, O82X, O83X, O84X, C85X, F86X, F87X, F88X, S91X, O92X,
 O93X, O94X, C95X, F96X, F97X, F98X
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: S11X(0.8) O12X(0.8) O13X(0.8) O14X(0.8) C15X(0.8) F16X(0.8)
 F17X(0.8) F18X(0.8) S21X(0.55) O22X(0.55) O23X(0.55) O24X(0.55) C25X(0.55)
 F26X(0.55) F27X(0.55) F28X(0.55) S31X(0.75) O32X(0.75) O33X(0.75) O34X(0.75)
 C35X(0.75) F36X(0.75) F37X(0.75) F38X(0.75) S41X(0.65) O42X(0.65) O43X(0.65)
 O44X(0.65) C45X(0.65) F46X(0.65) F47X(0.65) F48X(0.65) S51X(0.75) O52X(0.75)
 O53X(0.75) O54X(0.75) C55X(0.75) F56X(0.75) F57X(0.75) F58X(0.75) S61X(0.5)
 O63X(0.5) O62X(0.5) O64X(0.5) C65X(0.5) F66X(0.5) F67X(0.5) F68X(0.5)
 S71X(0.25) O74X(0.25) O73X(0.25) O72X(0.25) C75X(0.25) F76X(0.25) F77X(0.25)
 F78X(0.25) S81X(0.5) O82X(0.5) O83X(0.5) O84X(0.5) C85X(0.5) F86X(0.5)
 F87X(0.5) F88X(0.5) S91X(0.75) O92X(0.75) O93X(0.75) O94X(0.75) C95X(0.75)
 F96X(0.75) F97X(0.75) F98X(0.75)
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), C26G(H26M,H26N), C46G(H46M,
 H46N), C26H(H26O,H26P), C46H(H46O,H46P)
6.b Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C16A(H16A), C23A(H23A), C24A(H24A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C43A(H43A), C44A(H44A), C51A(H51A), C52A(H52A),
 C53A(H53A), C56A(H56A), C57A(H57A), C58A(H58A), C13B(H13B), C14B(H14B),
 C15B(H15B), C16B(H16B), C23B(H23B), C24B(H24B), C33B(H33B), C34B(H34B),
 C35B(H35B), C36B(H36B), C43B(H43B), C44B(H44B), C51B(H51B), C52B(H52B),
 C53B(H53B), C56B(H56B), C57B(H57B), C58B(H58B), C13C(H13C), C14C(H14C),
 C15C(H15C), C16C(H16C), C23C(H23C), C24C(H24C), C33C(H33C), C34C(H34C),
 C35C(H35C), C36C(H36C), C43C(H43C), C44C(H44C), C51C(H51C), C52C(H52C),
 C53C(H53C), C56C(H56C), C57C(H57C), C58C(H58C), C13D(H13D), C14D(H14D),
 C15D(H15D), C16D(H16D), C23D(H23D), C24D(H24D), C33D(H33D), C34D(H34D),
 C35D(H35D), C36D(H36D), C43D(H43D), C44D(H44D), C51D(H51D), C52D(H52D),
 C53D(H53D), C56D(H56D), C57D(H57D), C58D(H58D), C13E(H13E), C14E(H14E),
 C15E(H15E), C16E(H16E), C23E(H23E), C24E(H24E), C33E(H33E), C34E(H34E),
 C35E(H35E), C36E(H36E), C43E(H43E), C44E(H44E), C51E(H51E), C52E(H52E),
 C53E(H53E), C56E(H56E), C57E(H57E), C58E(H58E), C13F(H13F), C14F(H14F),
 C15F(H15F), C16F(H16F), C23F(H23F), C24F(H24F), C33F(H33F), C34F(H34F),
 C35F(H35F), C36F(H36F), C43F(H43F), C44F(H44F), C51F(H51F), C52F(H52F),
 C53F(H53F), C56F(H56F), C57F(H57F), C58F(H58F), C13G(H13G), C14G(H14G),
 C15G(H15G), C16G(H16G), C23G(H23G), C24G(H24G), C33G(H33G), C34G(H34G),
 C35G(H35G), C36G(H36G), C43G(H43G), C44G(H44G), C51G(H51G), C52G(H52G),
 C53G(H53G), C56G(H56G), C57G(H57G), C58G(H58G), C13H(H13H), C14H(H14H),
 C15H(H15H), C16H(H16H), C23H(H23H), C24H(H24H), C33H(H33H), C34H(H34H),
 C35H(H35H), C36H(H36H), C43H(H43H), C44H(H44H), C51H(H51H), C52H(H52H),
 C53H(H53H), C56H(H56H), C57H(H57H), C58H(H58H)
;
