Increasing the structural boundary of quasiracemate formation: 4-substituted naphthylamides
Craddock, Drew E.; Parks, McKenzie J.; Taylor, Lauren A.; Wagner, Benjamin L.; Ruf, Michael; Wheeler, Kraig A.; CrystEngComm 23 (2021) 210–215; doi:10.1039/D0CE01331E

data_7241596
_publ_section_title
;
 Increasing the structural boundary of quasiracemate formation:
 4-substituted naphthylamides
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              210
_journal_page_last               215
_journal_paper_doi               10.1039/D0CE01331E
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C19 H17 N O'
_chemical_formula_sum            'C19 H17 N O'
_chemical_formula_weight         275.33
_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             2020-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_audit_update_record
;
2020-10-20 deposited with the CCDC.	2020-11-17 downloaded from the CCDC.
;
_cell_angle_alpha                89.578(3)
_cell_angle_beta                 87.451(2)
_cell_angle_gamma                80.285(2)
_cell_formula_units_Z            48
_cell_length_a                   10.2165(5)
_cell_length_b                   30.0352(15)
_cell_length_c                   57.342(3)
_cell_measurement_reflns_used    9736
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.49
_cell_measurement_theta_min      2.98
_cell_volume                     17326.2(15)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2018.7-2 (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Photon II CPAD'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD Area Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1284
_diffrn_reflns_av_unetI/netI     0.0608
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       -71
_diffrn_reflns_number            660356
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.894
_diffrn_reflns_theta_min         2.146
_diffrn_source                   'Microsource IuS Incoatec 3.0'
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.6304
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker AXS)
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       needle
_exptl_crystal_F_000             7008
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: MeOH'
_exptl_crystal_size_max          0.391
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   0.753556
_exptl_transmission_factor_min   0.602967
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.416
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     5654
_refine_ls_number_reflns         70639
_refine_ls_number_restraints     13673
_refine_ls_restrained_S_all      1.316
_refine_ls_R_factor_all          0.1744
_refine_ls_R_factor_gt           0.1222
_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          0.3672
_refine_ls_wR_factor_ref         0.4119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                40298
_reflns_number_total             70639
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01331e2.cif
_cod_data_source_block           20kaw36
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7241590--7241596.cif.
;
_cod_original_cell_volume        17326.3(14)
_cod_database_code               7241596
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.8044(14)
 0.1956(14)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
Uanis(C9B) \\sim Ueq, Uanis(C10B) \\sim Ueq, Uanis(C11B) \\sim Ueq, Uanis(C12B)
\\sim Ueq, Uanis(C13B) \\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C15B) \\sim Ueq,
Uanis(C16B) \\sim Ueq, Uanis(C17B) \\sim Ueq, Uanis(C18B) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9D) \\sim Ueq, Uanis(C10D) \\sim Ueq, Uanis(C11D) \\sim Ueq, Uanis(C12D)
\\sim Ueq, Uanis(C13D) \\sim Ueq, Uanis(C14D) \\sim Ueq, Uanis(C15D) \\sim Ueq,
Uanis(C16D) \\sim Ueq, Uanis(C17D) \\sim Ueq, Uanis(C18D) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9G) \\sim Ueq, Uanis(C10G) \\sim Ueq, Uanis(C11G) \\sim Ueq, Uanis(C12G)
\\sim Ueq, Uanis(C13G) \\sim Ueq, Uanis(C14G) \\sim Ueq, Uanis(C15G) \\sim Ueq,
Uanis(C16G) \\sim Ueq, Uanis(C17G) \\sim Ueq, Uanis(C18G) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9I) \\sim Ueq, Uanis(C10I) \\sim Ueq, Uanis(C11I) \\sim Ueq, Uanis(C12I)
\\sim Ueq, Uanis(C13I) \\sim Ueq, Uanis(C14I) \\sim Ueq, Uanis(C15I) \\sim Ueq,
Uanis(C16I) \\sim Ueq, Uanis(C17I) \\sim Ueq, Uanis(C18I) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9J) \\sim Ueq, Uanis(C10J) \\sim Ueq, Uanis(C11J) \\sim Ueq, Uanis(C12J)
\\sim Ueq, Uanis(C13J) \\sim Ueq, Uanis(C14J) \\sim Ueq, Uanis(C15J) \\sim Ueq,
Uanis(C16J) \\sim Ueq, Uanis(C17J) \\sim Ueq, Uanis(C18J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9K) \\sim Ueq, Uanis(C10K) \\sim Ueq, Uanis(C11K) \\sim Ueq, Uanis(C12K)
\\sim Ueq, Uanis(C13K) \\sim Ueq, Uanis(C14K) \\sim Ueq, Uanis(C15K) \\sim Ueq,
Uanis(C16K) \\sim Ueq, Uanis(C17K) \\sim Ueq, Uanis(C18K) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9M) \\sim Ueq, Uanis(C10M) \\sim Ueq, Uanis(C11M) \\sim Ueq, Uanis(C12M)
\\sim Ueq, Uanis(C13M) \\sim Ueq, Uanis(C14M) \\sim Ueq, Uanis(C15M) \\sim Ueq,
Uanis(C16M) \\sim Ueq, Uanis(C17M) \\sim Ueq, Uanis(C18M) \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(C9O) \\sim Ueq, Uanis(C10O) \\sim Ueq, Uanis(C11O) \\sim Ueq, Uanis(C12O)
\\sim Ueq, Uanis(C13O) \\sim Ueq, Uanis(C14O) \\sim Ueq, Uanis(C15O) \\sim Ueq,
Uanis(C16O) \\sim Ueq, Uanis(C17O) \\sim Ueq, Uanis(C18O) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9R) \\sim Ueq, Uanis(C10R) \\sim Ueq, Uanis(C11R) \\sim Ueq, Uanis(C12R)
\\sim Ueq, Uanis(C13R) \\sim Ueq, Uanis(C14R) \\sim Ueq, Uanis(C15R) \\sim Ueq,
Uanis(C16R) \\sim Ueq, Uanis(C17R) \\sim Ueq, Uanis(C18R) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9T) \\sim Ueq, Uanis(C10T) \\sim Ueq, Uanis(C11T) \\sim Ueq, Uanis(C12T)
\\sim Ueq, Uanis(C13T) \\sim Ueq, Uanis(C14T) \\sim Ueq, Uanis(C15T) \\sim Ueq,
Uanis(C16T) \\sim Ueq, Uanis(C17T) \\sim Ueq, Uanis(C18T) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9U) \\sim Ueq, Uanis(C10U) \\sim Ueq, Uanis(C11U) \\sim Ueq, Uanis(C12U)
\\sim Ueq, Uanis(C13U) \\sim Ueq, Uanis(C14U) \\sim Ueq, Uanis(C15U) \\sim Ueq,
Uanis(C16U) \\sim Ueq, Uanis(C17U) \\sim Ueq, Uanis(C18U) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9X) \\sim Ueq, Uanis(C10X) \\sim Ueq, Uanis(C11X) \\sim Ueq, Uanis(C12X)
\\sim Ueq, Uanis(C13X) \\sim Ueq, Uanis(C14X) \\sim Ueq, Uanis(C15X) \\sim Ueq,
Uanis(C16X) \\sim Ueq, Uanis(C17X) \\sim Ueq, Uanis(C18X) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20B) \\sim Ueq, Uanis(C21B) \\sim Ueq, Uanis(C22B) \\sim Ueq,
Uanis(C23B) \\sim Ueq, Uanis(C24B) \\sim Ueq, Uanis(C25B) \\sim Ueq,
Uanis(C26B) \\sim Ueq, Uanis(C27B) \\sim Ueq, Uanis(C28B) \\sim Ueq,
Uanis(C29B) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C20D) \\sim Ueq, Uanis(C21D) \\sim Ueq, Uanis(C22D) \\sim Ueq,
Uanis(C23D) \\sim Ueq, Uanis(C24D) \\sim Ueq, Uanis(C25D) \\sim Ueq,
Uanis(C26D) \\sim Ueq, Uanis(C27D) \\sim Ueq, Uanis(C28D) \\sim Ueq,
Uanis(C29D) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20G) \\sim Ueq, Uanis(C21G) \\sim Ueq, Uanis(C22G) \\sim Ueq,
Uanis(C23G) \\sim Ueq, Uanis(C24G) \\sim Ueq, Uanis(C25G) \\sim Ueq,
Uanis(C26G) \\sim Ueq, Uanis(C27G) \\sim Ueq, Uanis(C28G) \\sim Ueq,
Uanis(C29G) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20I) \\sim Ueq, Uanis(C21I) \\sim Ueq, Uanis(C22I) \\sim Ueq,
Uanis(C23I) \\sim Ueq, Uanis(C24I) \\sim Ueq, Uanis(C25I) \\sim Ueq,
Uanis(C26I) \\sim Ueq, Uanis(C27I) \\sim Ueq, Uanis(C28I) \\sim Ueq,
Uanis(C29I) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20J) \\sim Ueq, Uanis(C21J) \\sim Ueq, Uanis(C22J) \\sim Ueq,
Uanis(C23J) \\sim Ueq, Uanis(C24J) \\sim Ueq, Uanis(C25J) \\sim Ueq,
Uanis(C26J) \\sim Ueq, Uanis(C27J) \\sim Ueq, Uanis(C28J) \\sim Ueq,
Uanis(C29J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20K) \\sim Ueq, Uanis(C21K) \\sim Ueq, Uanis(C22K) \\sim Ueq,
Uanis(C23K) \\sim Ueq, Uanis(C24K) \\sim Ueq, Uanis(C25K) \\sim Ueq,
Uanis(C26K) \\sim Ueq, Uanis(C27K) \\sim Ueq, Uanis(C28K) \\sim Ueq,
Uanis(C29K) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20M) \\sim Ueq, Uanis(C21M) \\sim Ueq, Uanis(C22M) \\sim Ueq,
Uanis(C23M) \\sim Ueq, Uanis(C24M) \\sim Ueq, Uanis(C25M) \\sim Ueq,
Uanis(C26M) \\sim Ueq, Uanis(C27M) \\sim Ueq, Uanis(C28M) \\sim Ueq,
Uanis(C29M) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20O) \\sim Ueq, Uanis(C21O) \\sim Ueq, Uanis(C22O) \\sim Ueq,
Uanis(C23O) \\sim Ueq, Uanis(C24O) \\sim Ueq, Uanis(C25O) \\sim Ueq,
Uanis(C26O) \\sim Ueq, Uanis(C27O) \\sim Ueq, Uanis(C28O) \\sim Ueq,
Uanis(C29O) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20R) \\sim Ueq, Uanis(C21R) \\sim Ueq, Uanis(C22R) \\sim Ueq,
Uanis(C23R) \\sim Ueq, Uanis(C24R) \\sim Ueq, Uanis(C25R) \\sim Ueq,
Uanis(C26R) \\sim Ueq, Uanis(C27R) \\sim Ueq, Uanis(C28R) \\sim Ueq,
Uanis(C29R) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20T) \\sim Ueq, Uanis(C21T) \\sim Ueq, Uanis(C22T) \\sim Ueq,
Uanis(C23T) \\sim Ueq, Uanis(C24T) \\sim Ueq, Uanis(C26T) \\sim Ueq,
Uanis(C27T) \\sim Ueq, Uanis(C28T) \\sim Ueq, Uanis(C29T) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20U) \\sim Ueq, Uanis(C21U) \\sim Ueq, Uanis(C22U) \\sim Ueq,
Uanis(C23U) \\sim Ueq, Uanis(C24U) \\sim Ueq, Uanis(C25U) \\sim Ueq,
Uanis(C26U) \\sim Ueq, Uanis(C27U) \\sim Ueq, Uanis(C28U) \\sim Ueq,
Uanis(C29U) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20X) \\sim Ueq, Uanis(C21X) \\sim Ueq, Uanis(C22X) \\sim Ueq,
Uanis(C23X) \\sim Ueq, Uanis(C24X) \\sim Ueq, Uanis(C25X) \\sim Ueq,
Uanis(C26X) \\sim Ueq, Uanis(C27X) \\sim Ueq, Uanis(C28X) \\sim Ueq,
Uanis(C29X) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Same fragment restrains
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C9B, C10B, C11B, C12B, C13B, C14B, C15B, C16B, C17B, C18B}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.002, 1-3: 0.004
as in
{C20B, C21B, C22B, C23B, C24B, C25B, C26B, C27B, C28B, C29B}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C9I, C10I, C11I, C12I, C13I, C14I, C15I, C16I, C17I, C18I}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C20I, C21I, C22I, C23I, C24I, C25I, C26I, C27I, C28I, C29I}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C9K, C10K, C11K, C12K, C13K, C14K, C15K, C16K, C17K, C18K}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C20K, C21K, C22K, C23K, C24K, C25K, C26K, C27K, C28K, C29K}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C9M, C10M, C11M, C12M, C13M, C14M, C15M, C16M, C17M, C18M}
{C9A, C10A, C11A, C12A, C13A, C14A, C15A, C16A, C17A, C18A} sigma for 1-2:
0.02, 1-3: 0.04
as in
{C20M, C21M, C22M, C23M, C24M, C25M, C26M, C27M, C28M, C29M}
6. Others
 Sof(H8GA)=Sof(C20G)=Sof(C21G)=Sof(H21G)=Sof(C22G)=Sof(C23G)=Sof(H23G)=
 Sof(C24G)=Sof(H24G)=Sof(C25G)=Sof(H25G)=Sof(C26G)=Sof(H26G)=Sof(C27G)=
 Sof(C28G)=Sof(H28G)=Sof(C29G)=Sof(H29G)=1-FVAR(1)
 Sof(H8G)=Sof(C9G)=Sof(C10G)=Sof(H10G)=Sof(C11G)=Sof(C12G)=Sof(H12G)=Sof(C13G)=
 Sof(H13G)=Sof(C14G)=Sof(H14G)=Sof(C15G)=Sof(H15G)=Sof(C16G)=Sof(C17G)=
 Sof(H17G)=Sof(C18G)=Sof(H18G)=FVAR(1)
 Sof(H8DA)=Sof(C20D)=Sof(C21D)=Sof(H21D)=Sof(C22D)=Sof(C23D)=Sof(H23D)=
 Sof(C24D)=Sof(H24D)=Sof(C25D)=Sof(H25D)=Sof(C26D)=Sof(H26D)=Sof(C27D)=
 Sof(C28D)=Sof(H28D)=Sof(C29D)=Sof(H29D)=1-FVAR(2)
 Sof(H8D)=Sof(C9D)=Sof(C10D)=Sof(H10D)=Sof(C11D)=Sof(C12D)=Sof(H12D)=Sof(C13D)=
 Sof(H13D)=Sof(C14D)=Sof(H14D)=Sof(C15D)=Sof(H15D)=Sof(C16D)=Sof(C17D)=
 Sof(H17D)=Sof(C18D)=Sof(H18D)=FVAR(2)
 Sof(H8OA)=Sof(C20O)=Sof(C21O)=Sof(H21O)=Sof(C22O)=Sof(C23O)=Sof(H23O)=
 Sof(C24O)=Sof(H24O)=Sof(C25O)=Sof(H25O)=Sof(C26O)=Sof(H26O)=Sof(C27O)=
 Sof(C28O)=Sof(H28O)=Sof(C29O)=Sof(H29O)=1-FVAR(3)
 Sof(H8O)=Sof(C9O)=Sof(C10O)=Sof(H10O)=Sof(C11O)=Sof(C12O)=Sof(H12O)=Sof(C13O)=
 Sof(H13O)=Sof(C14O)=Sof(H14O)=Sof(C15O)=Sof(H15O)=Sof(C16O)=Sof(C17O)=
 Sof(H17O)=Sof(C18O)=Sof(H18O)=FVAR(3)
 Sof(H8TA)=Sof(C25T)=Sof(H25T)=Sof(C20T)=Sof(C21T)=Sof(H21T)=Sof(C22T)=
 Sof(C23T)=Sof(H23T)=Sof(C24T)=Sof(H24T)=Sof(C26T)=Sof(H26T)=Sof(C27T)=
 Sof(C28T)=Sof(H28T)=Sof(C29T)=Sof(H29T)=1-FVAR(4)
 Sof(H8T)=Sof(C9T)=Sof(C10T)=Sof(H10T)=Sof(C11T)=Sof(C12T)=Sof(H12T)=Sof(C13T)=
 Sof(H13T)=Sof(C14T)=Sof(H14T)=Sof(C15T)=Sof(H15T)=Sof(C16T)=Sof(C17T)=
 Sof(H17T)=Sof(C18T)=Sof(H18T)=FVAR(4)
 Sof(H8RA)=Sof(C20R)=Sof(C21R)=Sof(H21R)=Sof(C22R)=Sof(C23R)=Sof(H23R)=
 Sof(C24R)=Sof(H24R)=Sof(C25R)=Sof(H25R)=Sof(C26R)=Sof(H26R)=Sof(C27R)=
 Sof(C28R)=Sof(H28R)=Sof(C29R)=Sof(H29R)=1-FVAR(5)
 Sof(H8R)=Sof(C9R)=Sof(C10R)=Sof(H10R)=Sof(C11R)=Sof(C12R)=Sof(H12R)=Sof(C13R)=
 Sof(H13R)=Sof(C14R)=Sof(H14R)=Sof(C15R)=Sof(H15R)=Sof(C16R)=Sof(C17R)=
 Sof(H17R)=Sof(C18R)=Sof(H18R)=FVAR(5)
 Sof(H8XA)=Sof(C20X)=Sof(C21X)=Sof(H21X)=Sof(C22X)=Sof(C23X)=Sof(H23X)=
 Sof(C24X)=Sof(H24X)=Sof(C25X)=Sof(H25X)=Sof(C26X)=Sof(H26X)=Sof(C27X)=
 Sof(C28X)=Sof(H28X)=Sof(C29X)=Sof(H29X)=1-FVAR(6)
 Sof(H8X)=Sof(C9X)=Sof(C10X)=Sof(H10X)=Sof(C11X)=Sof(C12X)=Sof(H12X)=Sof(C13X)=
 Sof(H13X)=Sof(C14X)=Sof(H14X)=Sof(C15X)=Sof(H15X)=Sof(C16X)=Sof(C17X)=
 Sof(H17X)=Sof(C18X)=Sof(H18X)=FVAR(6)
 Sof(H8JA)=Sof(C20J)=Sof(C21J)=Sof(H21J)=Sof(C22J)=Sof(C23J)=Sof(H23J)=
 Sof(C24J)=Sof(H24J)=Sof(C25J)=Sof(H25J)=Sof(C26J)=Sof(H26J)=Sof(C27J)=
 Sof(C28J)=Sof(H28J)=Sof(C29J)=Sof(H29J)=1-FVAR(7)
 Sof(H8J)=Sof(C9J)=Sof(C10J)=Sof(H10J)=Sof(C11J)=Sof(C12J)=Sof(H12J)=Sof(C13J)=
 Sof(H13J)=Sof(C14J)=Sof(H14J)=Sof(C15J)=Sof(H15J)=Sof(C16J)=Sof(C17J)=
 Sof(H17J)=Sof(C18J)=Sof(H18J)=FVAR(7)
 Sof(H8UA)=Sof(C20U)=Sof(C21U)=Sof(H21U)=Sof(C22U)=Sof(C23U)=Sof(H23U)=
 Sof(C24U)=Sof(H24U)=Sof(C25U)=Sof(H25U)=Sof(C26U)=Sof(H26U)=Sof(C27U)=
 Sof(C28U)=Sof(H28U)=Sof(C29U)=Sof(H29U)=1-FVAR(8)
 Sof(H8U)=Sof(C9U)=Sof(C10U)=Sof(H10U)=Sof(C11U)=Sof(C12U)=Sof(H12U)=Sof(C13U)=
 Sof(H13U)=Sof(C14U)=Sof(H14U)=Sof(C15U)=Sof(H15U)=Sof(C16U)=Sof(C17U)=
 Sof(H17U)=Sof(C18U)=Sof(H18U)=FVAR(8)
 Sof(H8IA)=Sof(C20I)=Sof(C21I)=Sof(H21I)=Sof(C22I)=Sof(C23I)=Sof(H23I)=
 Sof(C24I)=Sof(H24I)=Sof(C25I)=Sof(H25I)=Sof(C26I)=Sof(H26I)=Sof(C27I)=
 Sof(C28I)=Sof(H28I)=Sof(C29I)=Sof(H29I)=1-FVAR(9)
 Sof(H8I)=Sof(C9I)=Sof(C10I)=Sof(H10I)=Sof(C11I)=Sof(C12I)=Sof(H12I)=Sof(C13I)=
 Sof(H13I)=Sof(C14I)=Sof(H14I)=Sof(C15I)=Sof(H15I)=Sof(C16I)=Sof(C17I)=
 Sof(H17I)=Sof(C18I)=Sof(H18I)=FVAR(9)
 Sof(H8KA)=Sof(C20K)=Sof(C21K)=Sof(H21K)=Sof(C22K)=Sof(C23K)=Sof(H23K)=
 Sof(C24K)=Sof(H24K)=Sof(C25K)=Sof(H25K)=Sof(C26K)=Sof(H26K)=Sof(C27K)=
 Sof(C28K)=Sof(H28K)=Sof(C29K)=Sof(H29K)=1-FVAR(10)
 Sof(H8K)=Sof(C9K)=Sof(C10K)=Sof(H10K)=Sof(C11K)=Sof(C12K)=Sof(H12K)=Sof(C13K)=
 Sof(H13K)=Sof(C14K)=Sof(H14K)=Sof(C15K)=Sof(H15K)=Sof(C16K)=Sof(C17K)=
 Sof(H17K)=Sof(C18K)=Sof(H18K)=FVAR(10)
 Sof(H8BA)=Sof(C20B)=Sof(C21B)=Sof(H21B)=Sof(C22B)=Sof(C23B)=Sof(H23B)=
 Sof(C24B)=Sof(H24B)=Sof(C25B)=Sof(H25B)=Sof(C26B)=Sof(H26B)=Sof(C27B)=
 Sof(C28B)=Sof(H28B)=Sof(C29B)=Sof(H29B)=1-FVAR(11)
 Sof(H8B)=Sof(C9B)=Sof(C10B)=Sof(H10B)=Sof(C11B)=Sof(C12B)=Sof(H12B)=Sof(C13B)=
 Sof(H13B)=Sof(C14B)=Sof(H14B)=Sof(C15B)=Sof(H15B)=Sof(C16B)=Sof(C17B)=
 Sof(H17B)=Sof(C18B)=Sof(H18B)=FVAR(11)
 Sof(H8M)=Sof(C20M)=Sof(C21M)=Sof(H21M)=Sof(C22M)=Sof(C23M)=Sof(H23M)=
 Sof(C24M)=Sof(H24M)=Sof(C25M)=Sof(H25M)=Sof(C26M)=Sof(H26M)=Sof(C27M)=
 Sof(C28M)=Sof(H28M)=Sof(C29M)=Sof(H29M)=1-FVAR(12)
 Sof(H8MA)=Sof(C9M)=Sof(C10M)=Sof(H10M)=Sof(C11M)=Sof(C12M)=Sof(H12M)=
 Sof(C13M)=Sof(H13M)=Sof(C14M)=Sof(H14M)=Sof(C15M)=Sof(H15M)=Sof(C16M)=
 Sof(C17M)=Sof(H17M)=Sof(C18M)=Sof(H18M)=FVAR(12)
7.a Ternary CH refined with riding coordinates:
 C8A(H8A), C8B(H8BA), C8B(H8B), C8C(H8C), C8D(H8D), C8D(H8DA), C8E(H8E),
 C8F(H8F), C8G(H8G), C8G(H8GA), C8H(H8H), C8I(H8I), C8I(H8IA), C8J(H8J),
 C8J(H8JA), C8K(H8K), C8K(H8KA), C8L(H8L), C8M(H8M), C8M(H8MA), C8N(H8N),
 C8O(H8O), C8O(H8OA), C8P(H8P), C8Q(H8Q), C8R(H8R), C8R(H8RA), C8S(H8S),
 C8T(H8T), C8T(H8TA), C8U(H8U), C8U(H8UA), C8V(H8V), C8W(H8W), C8X(H8X),
 C8X(H8XA)
7.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), C1A(H1AA), C2A(H2A), C3A(H3A), C4A(H4A), C5A(H5A), C10A(H10A),
 C12A(H12A), C13A(H13A), C14A(H14A), C15A(H15A), C17A(H17A), C18A(H18A),
 N1B(H1B), C1B(H1BA), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B), C10B(H10B),
 C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B), C17B(H17B), C18B(H18B),
 C21B(H21B), C23B(H23B), C24B(H24B), C25B(H25B), C26B(H26B), C28B(H28B),
 C29B(H29B), N1C(H1C), C1C(H1CA), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C),
 C10C(H10C), C12C(H12C), C13C(H13C), C14C(H14C), C15C(H15C), C17C(H17C),
 C18C(H18C), N1D(H1D), C1D(H1DA), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D),
 C10D(H10D), C12D(H12D), C13D(H13D), C14D(H14D), C15D(H15D), C17D(H17D),
 C18D(H18D), C21D(H21D), C23D(H23D), C24D(H24D), C25D(H25D), C26D(H26D),
 C28D(H28D), C29D(H29D), N1E(H1E), C1E(H1EA), C2E(H2E), C3E(H3E), C4E(H4E),
 C5E(H5E), C10E(H10E), C12E(H12E), C13E(H13E), C14E(H14E), C15E(H15E),
 C17E(H17E), C18E(H18E), N1F(H1F), C1F(H1FA), C2F(H2F), C3F(H3F), C4F(H4F),
 C5F(H5F), C10F(H10F), C12F(H12F), C13F(H13F), C14F(H14F), C15F(H15F),
 C17F(H17F), C18F(H18F), N1G(H1G), C1G(H1GA), C2G(H2G), C3G(H3G), C4G(H4G),
 C5G(H5G), C10G(H10G), C12G(H12G), C13G(H13G), C14G(H14G), C15G(H15G),
 C17G(H17G), C18G(H18G), C21G(H21G), C23G(H23G), C24G(H24G), C25G(H25G),
 C26G(H26G), C28G(H28G), C29G(H29G), N1H(H1H), C1H(H1HA), C2H(H2H), C3H(H3H),
 C4H(H4H), C5H(H5H), C10H(H10H), C12H(H12H), C13H(H13H), C14H(H14H), C15H(H15H),
  C17H(H17H), C18H(H18H), N1I(H1I), C1I(H1IA), C2I(H2I), C3I(H3I), C4I(H4I),
 C5I(H5I), C10I(H10I), C12I(H12I), C13I(H13I), C14I(H14I), C15I(H15I),
 C17I(H17I), C18I(H18I), C21I(H21I), C23I(H23I), C24I(H24I), C25I(H25I),
 C26I(H26I), C28I(H28I), C29I(H29I), N1J(H1J), C1J(H1JA), C2J(H2J), C3J(H3J),
 C4J(H4J), C5J(H5J), C10J(H10J), C12J(H12J), C13J(H13J), C14J(H14J), C15J(H15J),
  C17J(H17J), C18J(H18J), C21J(H21J), C23J(H23J), C24J(H24J), C25J(H25J),
 C26J(H26J), C28J(H28J), C29J(H29J), N1K(H1K), C1K(H1KA), C2K(H2K), C3K(H3K),
 C4K(H4K), C5K(H5K), C10K(H10K), C12K(H12K), C13K(H13K), C14K(H14K), C15K(H15K),
  C17K(H17K), C18K(H18K), C21K(H21K), C23K(H23K), C24K(H24K), C25K(H25K),
 C26K(H26K), C28K(H28K), C29K(H29K), N1L(H1L), C1L(H1LA), C2L(H2L), C3L(H3L),
 C4L(H4L), C5L(H5L), C10L(H10L), C12L(H12L), C13L(H13L), C14L(H14L), C15L(H15L),
  C17L(H17L), C18L(H18L), N1M(H1M), C1M(H1MA), C2M(H2M), C3M(H3M), C4M(H4M),
 C5M(H5M), C10M(H10M), C12M(H12M), C13M(H13M), C14M(H14M), C15M(H15M),
 C17M(H17M), C18M(H18M), C21M(H21M), C23M(H23M), C24M(H24M), C25M(H25M),
 C26M(H26M), C28M(H28M), C29M(H29M), N1N(H1N), C1N(H1NA), C2N(H2N), C3N(H3N),
 C4N(H4N), C5N(H5N), C10N(H10N), C12N(H12N), C13N(H13N), C14N(H14N), C15N(H15N),
  C17N(H17N), C18N(H18N), N1O(H1O), C1O(H1OA), C2O(H2O), C3O(H3O), C4O(H4O),
 C5O(H5O), C10O(H10O), C12O(H12O), C13O(H13O), C14O(H14O), C15O(H15O),
 C17O(H17O), C18O(H18O), C21O(H21O), C23O(H23O), C24O(H24O), C25O(H25O),
 C26O(H26O), C28O(H28O), C29O(H29O), N1P(H1P), C1P(H1PA), C2P(H2P), C3P(H3P),
 C4P(H4P), C5P(H5P), C10P(H10P), C12P(H12P), C13P(H13P), C14P(H14P), C15P(H15P),
  C17P(H17P), C18P(H18P), N1Q(H1Q), C1Q(H1QA), C2Q(H2Q), C3Q(H3Q), C4Q(H4Q),
 C5Q(H5Q), C10Q(H10Q), C12Q(H12Q), C13Q(H13Q), C14Q(H14Q), C15Q(H15Q),
 C17Q(H17Q), C18Q(H18Q), N1R(H1R), C1R(H1RA), C2R(H2R), C3R(H3R), C4R(H4R),
 C5R(H5R), C10R(H10R), C12R(H12R), C13R(H13R), C14R(H14R), C15R(H15R),
 C17R(H17R), C18R(H18R), C21R(H21R), C23R(H23R), C24R(H24R), C25R(H25R),
 C26R(H26R), C28R(H28R), C29R(H29R), N1S(H1S), C1S(H1SA), C2S(H2S), C3S(H3S),
 C4S(H4S), C5S(H5S), C10S(H10S), C12S(H12S), C13S(H13S), C14S(H14S), C15S(H15S),
  C17S(H17S), C18S(H18S), N1T(H1T), C1T(H1TA), C2T(H2T), C3T(H3T), C4T(H4T),
 C5T(H5T), C10T(H10T), C12T(H12T), C13T(H13T), C14T(H14T), C15T(H15T),
 C17T(H17T), C18T(H18T), C25T(H25T), C21T(H21T), C23T(H23T), C24T(H24T),
 C26T(H26T), C28T(H28T), C29T(H29T), N1U(H1U), C1U(H1UA), C2U(H2U), C3U(H3U),
 C4U(H4U), C5U(H5U), C10U(H10U), C12U(H12U), C13U(H13U), C14U(H14U), C15U(H15U),
  C17U(H17U), C18U(H18U), C21U(H21U), C23U(H23U), C24U(H24U), C25U(H25U),
 C26U(H26U), C28U(H28U), C29U(H29U), N1V(H1V), C1V(H1VA), C2V(H2V), C3V(H3V),
 C4V(H4V), C5V(H5V), C10V(H10V), C12V(H12V), C13V(H13V), C14V(H14V), C15V(H15V),
  C17V(H17V), C18V(H18V), N1W(H1W), C1W(H1WA), C2W(H2W), C3W(H3W), C4W(H4W),
 C5W(H5W), C10W(H10W), C12W(H12W), C13W(H13W), C14W(H14W), C15W(H15W),
 C17W(H17W), C18W(H18W), N1X(H1X), C1X(H1XA), C2X(H2X), C3X(H3X), C4X(H4X),
 C5X(H5X), C10X(H10X), C12X(H12X), C13X(H13X), C14X(H14X), C15X(H15X),
 C17X(H17X), C18X(H18X), C21X(H21X), C23X(H23X), C24X(H24X), C25X(H25X),
 C26X(H26X), C28X(H28X), C29X(H29X)
7.c Idealised Me refined as rotating group:
 C19A(H2,H,HA), C19B(H19A,H19B,H19C), C19C(H3,HB,HC), C19D(H19D,H19E,H19F),
 C19E(H4,HD,HE), C19F(H5,HF,HG), C19G(H19G,H19H,H19I), C19H(H6,HH,HI),
 C19I(H19J,H19K,H19L), C19J(H19M,H19N,H19O), C19K(H19P,H19Q,H19R), C19L(H7,HJ,
 HK), C19M(H19S,H19T,H19U), C19N(H8,HL,HM), C19O(H19V,H19W,H19X), C19P(H9,HN,
 HO), C19Q(H10,HP,HQ), C19R(H19Y,HR,HS), C19S(H11,HT,HU), C19T(H19Z,HV,HW),
 C19U(H19,HX,HY), C19V(H12,HZ,H14), C19W(H13,H15,H16), C19X(H1,H17,H18)
;
_shelx_res_checksum              41733
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