Crystallographic evidence for global aromaticity in the di-anion and tetra-anion of a cyclophane hydrocarbon.
Stawski, Wojciech; Zhu, Yikun; Wei, Zheng; Petrukhina, Marina A.; Anderson, Harry L.; Chemical science 14 (2023) 14109–14114; doi:10.1039/d3sc04251k

data_1569917
_publ_section_title
;
 Crystallographic evidence for global aromaticity in the di-anion and
 tetra-anion of a cyclophane hydrocarbon.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14109
_journal_page_last               14114
_journal_paper_doi               10.1039/d3sc04251k
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         '2(C20 H40 Na O8), C32 H24, C4 H8 O'
_chemical_formula_sum            'C76 H112 Na2 O17'
_chemical_formula_weight         1343.63
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2023-04-03
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-06-26 deposited with the CCDC.	2023-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                87.647(2)
_cell_angle_beta                 76.9210(10)
_cell_angle_gamma                74.7180(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0529(8)
_cell_length_b                   15.8788(11)
_cell_length_c                   20.3203(14)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.75
_cell_measurement_theta_min      2.15
_cell_volume                     3653.5(4)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.49594
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            105993
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        17.311
_diffrn_reflns_theta_max         18.815
_diffrn_reflns_theta_min         0.928
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_type
'Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab'
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.047
_exptl_absorpt_correction_T_max  0.7443
_exptl_absorpt_correction_T_min  0.6568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1610
_refine_ls_number_reflns         16008
_refine_ls_number_restraints     3049
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1385P)^2^+2.1914P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10896
_reflns_number_total             16008
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sc04251k2.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1569912--1569917.cif.
;
_cod_database_code               1569917
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.999
_shelx_estimated_absorpt_t_min   0.997
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C34-C33 = C43-C44 = C41-C42 = C40-C39 = C38-C37 = C36-C35
 1.54 with sigma of 0.02
 O3-C37 = O3-C36 = O2-C35 = O2-C34 = O1-C33 = O1-C44 = O6-C43 = O6-C42 = O5-
 C41 = O5-C40 = O4-C39 = O4-C38
 1.43 with sigma of 0.02
 C34-O1
 2.4 with sigma of 0.02
 C41-O6
 2.4 with sigma of 0.02
 C41-C43
 3.6 with sigma of 0.02
 C53-C54 = C55-C56 = C57-C58 = C60-C59 = C61-C62 = C63-C64
 1.54 with sigma of 0.02
 O10-C55 = O10-C54 = O9-C53 = O9-C64 = O14-C63 = O14-C62 = O13-C61 = O13-C60 =
 O12-C59 = O12-C58 = O11-C57 = O11-C56
 1.43 with sigma of 0.02
 O4-C39 \\sim O4X-C39X
 with sigma of 0.02
 O4-C38 \\sim O4X-C38X
 with sigma of 0.02
 O6-C43 \\sim O6X-C43X
 with sigma of 0.02
 O6-C42 \\sim O6X-C42X
 with sigma of 0.02
 O3-C37 \\sim O3X-C37X
 with sigma of 0.02
 O3-C36 \\sim O3X-C36X
 with sigma of 0.02
 O5-C40 \\sim O5X-C40X
 with sigma of 0.02
 O5-C41 \\sim O5X-C41X
 with sigma of 0.02
 O1-C44 \\sim O1X-C44X
 with sigma of 0.02
 O1-C33 \\sim O1X-C33X
 with sigma of 0.02
 O2-C35 \\sim O2X-C35X
 with sigma of 0.02
 O2-C34 \\sim O2X-C34X
 with sigma of 0.02
 C44-C43 \\sim C44X-C43X
 with sigma of 0.02
 C33-C34 \\sim C33X-C34X
 with sigma of 0.02
 C39-C40 \\sim C39X-C40X
 with sigma of 0.02
 C35-C36 \\sim C35X-C36X
 with sigma of 0.02
 C37-C38 \\sim C37X-C38X
 with sigma of 0.02
 C42-C41 \\sim C42X-C41X
 with sigma of 0.02
 O4-C37 \\sim O4X-C37X
 with sigma of 0.04
 O4-C40 \\sim O4X-C40X
 with sigma of 0.04
 O6-C44 \\sim O6X-C44X
 with sigma of 0.04
 O6-C41 \\sim O6X-C41X
 with sigma of 0.04
 O3-C35 \\sim O3X-C35X
 with sigma of 0.04
 O3-C38 \\sim O3X-C38X
 with sigma of 0.04
 O5-C39 \\sim O5X-C39X
 with sigma of 0.04
 O5-C42 \\sim O5X-C42X
 with sigma of 0.04
 O1-C43 \\sim O1X-C43X
 with sigma of 0.04
 O1-C34 \\sim O1X-C34X
 with sigma of 0.04
 O2-C33 \\sim O2X-C33X
 with sigma of 0.04
 O2-C36 \\sim O2X-C36X
 with sigma of 0.04
 C44-C33 \\sim C44X-C33X
 with sigma of 0.04
 C43-C42 \\sim C43X-C42X
 with sigma of 0.04
 C39-C38 \\sim C39X-C38X
 with sigma of 0.04
 C35-C34 \\sim C35X-C34X
 with sigma of 0.04
 C37-C36 \\sim C37X-C36X
 with sigma of 0.04
 C40-C41 \\sim C40X-C41X
 with sigma of 0.04
 O11-C56 \\sim O10X-C54X
 with sigma of 0.02
 O11-C57 \\sim O10X-C55X
 with sigma of 0.02
 O13-C60 \\sim O12X-C58X
 with sigma of 0.02
 O13-C61 \\sim O12X-C59X
 with sigma of 0.02
 O10-C55 \\sim O9X-C53X
 with sigma of 0.02
 O10-C54 \\sim O9X-C64X
 with sigma of 0.02
 O12-C58 \\sim O11X-C56X
 with sigma of 0.02
 O12-C59 \\sim O11X-C57X
 with sigma of 0.02
 O14-C62 \\sim O13X-C60X
 with sigma of 0.02
 O14-C63 \\sim O13X-C61X
 with sigma of 0.02
 C62-C61 \\sim C60X-C59X
 with sigma of 0.02
 O9-C64 \\sim O14X-C62X
 with sigma of 0.02
 O9-C53 \\sim O14X-C63X
 with sigma of 0.02
 C56-C55 \\sim C54X-C53X
 with sigma of 0.02
 C58-C57 \\sim C56X-C55X
 with sigma of 0.02
 C59-C60 \\sim C57X-C58X
 with sigma of 0.02
 C64-C63 \\sim C62X-C61X
 with sigma of 0.02
 C54-C53 \\sim C64X-C63X
 with sigma of 0.02
 O11-C58 \\sim O10X-C56X
 with sigma of 0.04
 O11-C55 \\sim O10X-C53X
 with sigma of 0.04
 O13-C62 \\sim O12X-C60X
 with sigma of 0.04
 O13-C59 \\sim O12X-C57X
 with sigma of 0.04
 O10-C56 \\sim O9X-C54X
 with sigma of 0.04
 O10-C53 \\sim O9X-C63X
 with sigma of 0.04
 O12-C57 \\sim O11X-C55X
 with sigma of 0.04
 O12-C60 \\sim O11X-C58X
 with sigma of 0.04
 O14-C64 \\sim O13X-C62X
 with sigma of 0.04
 O14-C61 \\sim O13X-C59X
 with sigma of 0.04
 C62-C63 \\sim C60X-C61X
 with sigma of 0.04
 O9-C63 \\sim O14X-C61X
 with sigma of 0.04
 O9-C54 \\sim O14X-C64X
 with sigma of 0.04
 C56-C57 \\sim C54X-C55X
 with sigma of 0.04
 C58-C59 \\sim C56X-C57X
 with sigma of 0.04
 C55-C54 \\sim C53X-C64X
 with sigma of 0.04
 C64-C53 \\sim C62X-C63X
 with sigma of 0.04
 C60-C61 \\sim C58X-C59X
 with sigma of 0.04
 C28-C27 \\sim C28X-C27X
 with sigma of 0.02
 C28-C31 \\sim C28X-C31X
 with sigma of 0.02
 C28-C29 \\sim C28X-C29X
 with sigma of 0.02
 C27-C26 \\sim C27X-C26X
 with sigma of 0.02
 C3-C4 \\sim C3X-C4X
 with sigma of 0.02
 C3-C32 \\sim C3X-C32X
 with sigma of 0.02
 C3-C2 \\sim C3X-C2X
 with sigma of 0.02
 C4-C5 \\sim C4X-C5X
 with sigma of 0.02
 C31-C32 \\sim C31X-C32X
 with sigma of 0.02
 C14-C13 \\sim C14X-C13X
 with sigma of 0.02
 C14-C9 \\sim C14X-C9X
 with sigma of 0.02
 C15-C12 \\sim C15X-C12X
 with sigma of 0.02
 C15-C16 \\sim C15X-C16X
 with sigma of 0.02
 C29-C30 \\sim C29X-C30X
 with sigma of 0.02
 C30-C25 \\sim C30X-C25X
 with sigma of 0.02
 C25-C26 \\sim C25X-C26X
 with sigma of 0.02
 C25-C24 \\sim C25X-C24X
 with sigma of 0.02
 C2-C1 \\sim C2X-C1X
 with sigma of 0.02
 C10-C11 \\sim C10X-C11X
 with sigma of 0.02
 C10-C9 \\sim C10X-C9X
 with sigma of 0.02
 C5-C6 \\sim C5X-C6X
 with sigma of 0.02
 C8-C7 \\sim C8X-C7X
 with sigma of 0.02
 C8-C9 \\sim C8X-C9X
 with sigma of 0.02
 C18-C19 \\sim C18X-C19X
 with sigma of 0.02
 C18-C17 \\sim C18X-C17X
 with sigma of 0.02
 C7-C6 \\sim C7X-C6X
 with sigma of 0.02
 C11-C12 \\sim C11X-C12X
 with sigma of 0.02
 C22-C17 \\sim C22X-C17X
 with sigma of 0.02
 C22-C21 \\sim C22X-C21X
 with sigma of 0.02
 C20-C19 \\sim C20X-C19X
 with sigma of 0.02
 C20-C23 \\sim C20X-C23X
 with sigma of 0.02
 C20-C21 \\sim C20X-C21X
 with sigma of 0.02
 C24-C23 \\sim C24X-C23X
 with sigma of 0.02
 C1-C6 \\sim C1X-C6X
 with sigma of 0.02
 C17-C16 \\sim C17X-C16X
 with sigma of 0.02
 C13-C12 \\sim C13X-C12X
 with sigma of 0.02
 C28-C32 \\sim C28X-C32X
 with sigma of 0.04
 C28-C30 \\sim C28X-C30X
 with sigma of 0.04
 C28-C26 \\sim C28X-C26X
 with sigma of 0.04
 C27-C31 \\sim C27X-C31X
 with sigma of 0.04
 C27-C29 \\sim C27X-C29X
 with sigma of 0.04
 C27-C25 \\sim C27X-C25X
 with sigma of 0.04
 C3-C31 \\sim C3X-C31X
 with sigma of 0.04
 C3-C5 \\sim C3X-C5X
 with sigma of 0.04
 C3-C1 \\sim C3X-C1X
 with sigma of 0.04
 C4-C32 \\sim C4X-C32X
 with sigma of 0.04
 C4-C2 \\sim C4X-C2X
 with sigma of 0.04
 C4-C6 \\sim C4X-C6X
 with sigma of 0.04
 C31-C29 \\sim C31X-C29X
 with sigma of 0.04
 C14-C10 \\sim C14X-C10X
 with sigma of 0.04
 C14-C8 \\sim C14X-C8X
 with sigma of 0.04
 C14-C12 \\sim C14X-C12X
 with sigma of 0.04
 C15-C11 \\sim C15X-C11X
 with sigma of 0.04
 C15-C17 \\sim C15X-C17X
 with sigma of 0.04
 C15-C13 \\sim C15X-C13X
 with sigma of 0.04
 C32-C2 \\sim C32X-C2X
 with sigma of 0.04
 C29-C25 \\sim C29X-C25X
 with sigma of 0.04
 C30-C26 \\sim C30X-C26X
 with sigma of 0.04
 C30-C24 \\sim C30X-C24X
 with sigma of 0.04
 C25-C23 \\sim C25X-C23X
 with sigma of 0.04
 C2-C6 \\sim C2X-C6X
 with sigma of 0.04
 C26-C24 \\sim C26X-C24X
 with sigma of 0.04
 C10-C8 \\sim C10X-C8X
 with sigma of 0.04
 C10-C12 \\sim C10X-C12X
 with sigma of 0.04
 C5-C7 \\sim C5X-C7X
 with sigma of 0.04
 C5-C1 \\sim C5X-C1X
 with sigma of 0.04
 C8-C6 \\sim C8X-C6X
 with sigma of 0.04
 C18-C22 \\sim C18X-C22X
 with sigma of 0.04
 C18-C20 \\sim C18X-C20X
 with sigma of 0.04
 C18-C16 \\sim C18X-C16X
 with sigma of 0.04
 C7-C1 \\sim C7X-C1X
 with sigma of 0.04
 C7-C9 \\sim C7X-C9X
 with sigma of 0.04
 C11-C13 \\sim C11X-C13X
 with sigma of 0.04
 C11-C9 \\sim C11X-C9X
 with sigma of 0.04
 C22-C20 \\sim C22X-C20X
 with sigma of 0.04
 C22-C16 \\sim C22X-C16X
 with sigma of 0.04
 C20-C24 \\sim C20X-C24X
 with sigma of 0.04
 C19-C23 \\sim C19X-C23X
 with sigma of 0.04
 C19-C17 \\sim C19X-C17X
 with sigma of 0.04
 C19-C21 \\sim C19X-C21X
 with sigma of 0.04
 C23-C21 \\sim C23X-C21X
 with sigma of 0.04
 C17-C21 \\sim C17X-C21X
 with sigma of 0.04
 C13-C9 \\sim C13X-C9X
 with sigma of 0.04
 C12-C16 \\sim C12X-C16X
 with sigma of 0.04
 O15-C68 \\sim O15X-C68X
 with sigma of 0.02
 O15-C65 \\sim O15X-C65X
 with sigma of 0.02
 C67-C68 \\sim C67X-C68X
 with sigma of 0.02
 C67-C66 \\sim C67X-C66X
 with sigma of 0.02
 C66-C65 \\sim C66X-C65X
 with sigma of 0.02
 O15-C67 \\sim O15X-C67X
 with sigma of 0.04
 O15-C66 \\sim O15X-C66X
 with sigma of 0.04
 C67-C65 \\sim C67X-C65X
 with sigma of 0.04
 C68-C66 \\sim C68X-C66X
 with sigma of 0.04
 C68-C65 \\sim C68X-C65X
 with sigma of 0.04
 O16-C69 \\sim O16X-C69X
 with sigma of 0.02
 O16-C72 \\sim O16X-C72X
 with sigma of 0.02
 C69-C70 \\sim C69X-C70X
 with sigma of 0.02
 C70-C71 \\sim C70X-C71X
 with sigma of 0.02
 C71-C72 \\sim C71X-C72X
 with sigma of 0.02
 O16-C70 \\sim O16X-C70X
 with sigma of 0.04
 O16-C71 \\sim O16X-C71X
 with sigma of 0.04
 C69-C71 \\sim C69X-C71X
 with sigma of 0.04
 C69-C72 \\sim C69X-C72X
 with sigma of 0.04
 C70-C72 \\sim C70X-C72X
 with sigma of 0.04
 O7-C48 \\sim O7X-C45X
 with sigma of 0.02
 O7-C45 \\sim O7X-C48X
 with sigma of 0.02
 C46-C47 \\sim C47X-C46X
 with sigma of 0.02
 C46-C45 \\sim C47X-C48X
 with sigma of 0.02
 C48-C47 \\sim C45X-C46X
 with sigma of 0.02
 O7-C46 \\sim O7X-C47X
 with sigma of 0.04
 O7-C47 \\sim O7X-C46X
 with sigma of 0.04
 C46-C48 \\sim C47X-C45X
 with sigma of 0.04
 C48-C45 \\sim C45X-C48X
 with sigma of 0.04
 C47-C45 \\sim C46X-C48X
 with sigma of 0.04
 O8-C49 \\sim O8X-C49X
 with sigma of 0.02
 O8-C52 \\sim O8X-C52X
 with sigma of 0.02
 C51-C52 \\sim C51X-C52X
 with sigma of 0.02
 C51-C50 \\sim C51X-C50X
 with sigma of 0.02
 C49-C50 \\sim C49X-C50X
 with sigma of 0.02
 O8-C51 \\sim O8X-C51X
 with sigma of 0.04
 O8-C50 \\sim O8X-C50X
 with sigma of 0.04
 C51-C49 \\sim C51X-C49X
 with sigma of 0.04
 C49-C52 \\sim C49X-C52X
 with sigma of 0.04
 C52-C50 \\sim C52X-C50X
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1X \\sim O2 \\sim O2X \\sim O3 \\sim O3X \\sim O4 \\sim O4X \\sim O5
\\sim O5X \\sim O6 \\sim O6X \\sim C35 \\sim C33 \\sim C34 \\sim C37 \\sim C36
\\sim C38 \\sim C34X \\sim C35X \\sim C36X \\sim C37X \\sim C38X \\sim C33X
\\sim C43X \\sim C44 \\sim C44X \\sim C39 \\sim C39X \\sim C40 \\sim C40X \\sim
C41 \\sim C41X \\sim C42 \\sim C42X \\sim C43: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
O10X \\sim O14X \\sim O12X \\sim O9X \\sim O11X \\sim O13X \\sim O9 \\sim O10
\\sim O11 \\sim O12 \\sim O13 \\sim O14 \\sim C61X \\sim C62X \\sim C63X \\sim
C64X \\sim C60X \\sim C62 \\sim C63 \\sim C64 \\sim C53 \\sim C53X \\sim C54
\\sim C54X \\sim C55 \\sim C55X \\sim C56 \\sim C56X \\sim C57 \\sim C57X \\sim
C58 \\sim C58X \\sim C59 \\sim C59X \\sim C60 \\sim C61: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C2 \\sim C18 \\sim C10 \\sim C6 \\sim C14 \\sim C26 \\sim C30 \\sim
C1 \\sim C3 \\sim C4 \\sim C5 \\sim C7 \\sim C8 \\sim C9 \\sim C11 \\sim C12
\\sim C13 \\sim C15 \\sim C16 \\sim C17 \\sim C19 \\sim C20 \\sim C21 \\sim C23
\\sim C24 \\sim C25 \\sim C27 \\sim C28 \\sim C29 \\sim C31 \\sim C32 \\sim C4X
\\sim C8X \\sim C12X \\sim C16X \\sim C20X \\sim C24X \\sim C28X \\sim C32X
\\sim C6X \\sim C2X \\sim C10X \\sim C14X \\sim C18X \\sim C22X \\sim C26X
\\sim C30X \\sim C1X \\sim C3X \\sim C5X \\sim C7X \\sim C9X \\sim C11X \\sim
C13X \\sim C15X \\sim C17X \\sim C19X \\sim C21X \\sim C23X \\sim C25X \\sim
C27X \\sim C29X \\sim C31X: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
O15 \\sim O15X \\sim C65X \\sim C66X \\sim C67X \\sim C68X \\sim C65 \\sim C66
\\sim C67 \\sim C68: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O16 \\sim O16X \\sim C70X \\sim C72X \\sim C69X \\sim C71X \\sim C69 \\sim C70
\\sim C71 \\sim C72: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O7 \\sim O7X \\sim C45 \\sim C45X \\sim C46 \\sim C46X \\sim C47 \\sim C47X
\\sim C48 \\sim C48X: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
O8 \\sim O8X \\sim C49 \\sim C49X \\sim C50 \\sim C50X \\sim C51 \\sim C51X
\\sim C52 \\sim C52X: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
4. Others
 Sof(O1X)=Sof(O2X)=Sof(O3X)=Sof(O4X)=Sof(O5X)=Sof(O6X)=Sof(C34X)=Sof(H34C)=
 Sof(H34D)=Sof(C35X)=Sof(H35C)=Sof(H35D)=Sof(C36X)=Sof(H36C)=Sof(H36D)=
 Sof(C37X)=Sof(H37C)=Sof(H37D)=Sof(C38X)=Sof(H38C)=Sof(H38D)=Sof(C33X)=
 Sof(H33C)=Sof(H33D)=Sof(C43X)=Sof(H43A)=Sof(H43B)=Sof(C44X)=Sof(H44C)=
 Sof(H44D)=Sof(C39X)=Sof(H39C)=Sof(H39D)=Sof(C40X)=Sof(H40C)=Sof(H40D)=
 Sof(C41X)=Sof(H41C)=Sof(H41D)=Sof(C42X)=Sof(H42C)=Sof(H42D)=1-FVAR(1)
 Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=Sof(O5)=Sof(O6)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C37)=Sof(H37A)=
 Sof(H37B)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(C44)=
 Sof(H44A)=Sof(H44B)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(C40)=Sof(H40A)=Sof(H40B)=
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43C)=
 Sof(H43D)=FVAR(1)
 Sof(O10X)=Sof(O14X)=Sof(O12X)=Sof(O9X)=Sof(O11X)=Sof(O13X)=Sof(C61X)=
 Sof(H61A)=Sof(H61B)=Sof(C62X)=Sof(H62A)=Sof(H62B)=Sof(C63X)=Sof(H63A)=
 Sof(H63B)=Sof(C64X)=Sof(H64A)=Sof(H64B)=Sof(C60X)=Sof(H60A)=Sof(H60B)=
 Sof(C53X)=Sof(H53C)=Sof(H53D)=Sof(C54X)=Sof(H54C)=Sof(H54D)=Sof(C55X)=
 Sof(H55C)=Sof(H55D)=Sof(C56X)=Sof(H56C)=Sof(H56D)=Sof(C57X)=Sof(H57C)=
 Sof(H57D)=Sof(C58X)=Sof(H58C)=Sof(H58D)=Sof(C59X)=Sof(H59C)=Sof(H59D)=1-FVAR(2)
 Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=Sof(C62)=Sof(H62C)=
 Sof(H62D)=Sof(C63)=Sof(H63C)=Sof(H63D)=Sof(C64)=Sof(H64C)=Sof(H64D)=Sof(C53)=
 Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=
 Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(C60)=Sof(H60C)=Sof(H60D)=Sof(C61)=
 Sof(H61C)=Sof(H61D)=FVAR(2)
 Sof(C4X)=Sof(H4X)=Sof(C8X)=Sof(H8X)=Sof(C12X)=Sof(C16X)=Sof(H16X)=Sof(C20X)=
 Sof(C24X)=Sof(H24X)=Sof(C28X)=Sof(C32X)=Sof(H32X)=Sof(C6X)=Sof(C2X)=Sof(H2X)=
 Sof(C10X)=Sof(H10X)=Sof(C14X)=Sof(H14X)=Sof(C18X)=Sof(H18X)=Sof(C22X)=
 Sof(H22X)=Sof(C26X)=Sof(H26X)=Sof(C30X)=Sof(H30X)=Sof(C1X)=Sof(H1X)=Sof(C3X)=
 Sof(C5X)=Sof(H5X)=Sof(C7X)=Sof(H7X)=Sof(C9X)=Sof(C11X)=Sof(H11X)=Sof(C13X)=
 Sof(H13X)=Sof(C15X)=Sof(H15X)=Sof(C17X)=Sof(C19X)=Sof(H19X)=Sof(C21X)=
 Sof(H21X)=Sof(C23X)=Sof(H23X)=Sof(C25X)=Sof(C27X)=Sof(H27X)=Sof(C29X)=
 Sof(H29X)=Sof(C31X)=Sof(H31X)=1-FVAR(3)
 Sof(C22)=Sof(H22)=Sof(C2)=Sof(H2)=Sof(C18)=Sof(H18)=Sof(C10)=Sof(H10)=Sof(C6)=
 Sof(C14)=Sof(H14)=Sof(C26)=Sof(H26)=Sof(C30)=Sof(H30)=Sof(C1)=Sof(H1)=Sof(C3)=
 Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=
 Sof(C11)=Sof(H11)=Sof(C12)=Sof(C13)=Sof(H13)=Sof(C15)=Sof(H15)=Sof(C16)=
 Sof(H16)=Sof(C17)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C23)=
 Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C27)=Sof(H27)=Sof(C28)=Sof(C29)=
 Sof(H29)=Sof(C31)=Sof(H31)=Sof(C32)=Sof(H32)=FVAR(3)
 Sof(O15X)=Sof(C65X)=Sof(H65A)=Sof(H65B)=Sof(C66X)=Sof(H66A)=Sof(H66B)=
 Sof(C67X)=Sof(H67A)=Sof(H67B)=Sof(C68X)=Sof(H68A)=Sof(H68B)=1-FVAR(4)
 Sof(O15)=Sof(C65)=Sof(H65C)=Sof(H65D)=Sof(C66)=Sof(H66C)=Sof(H66D)=Sof(C67)=
 Sof(H67C)=Sof(H67D)=Sof(C68)=Sof(H68C)=Sof(H68D)=FVAR(4)
 Sof(O16X)=Sof(C70X)=Sof(H70A)=Sof(H70B)=Sof(C72X)=Sof(H72A)=Sof(H72B)=
 Sof(C69X)=Sof(H69A)=Sof(H69B)=Sof(C71X)=Sof(H71A)=Sof(H71B)=1-FVAR(5)
 Sof(O16)=Sof(C69)=Sof(H69C)=Sof(H69D)=Sof(C70)=Sof(H70C)=Sof(H70D)=Sof(C71)=
 Sof(H71C)=Sof(H71D)=Sof(C72)=Sof(H72C)=Sof(H72D)=FVAR(5)
 Sof(O7X)=Sof(C45X)=Sof(H45C)=Sof(H45D)=Sof(C46X)=Sof(H46C)=Sof(H46D)=
 Sof(C47X)=Sof(H47C)=Sof(H47D)=Sof(C48X)=Sof(H48C)=Sof(H48D)=1-FVAR(6)
 Sof(O7)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(C47)=
 Sof(H47A)=Sof(H47B)=Sof(C48)=Sof(H48A)=Sof(H48B)=FVAR(6)
 Sof(O8X)=Sof(C49X)=Sof(H49C)=Sof(H49D)=Sof(C50X)=Sof(H50C)=Sof(H50D)=
 Sof(C51X)=Sof(H51C)=Sof(H51D)=Sof(C52X)=Sof(H52C)=Sof(H52D)=1-FVAR(7)
 Sof(O8)=Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=FVAR(7)
5.a Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B), C36(H36A,
 H36B), C38(H38A,H38B), C34X(H34C,H34D), C35X(H35C,H35D), C36X(H36C,H36D),
 C37X(H37C,H37D), C38X(H38C,H38D), C33X(H33C,H33D), C43X(H43A,H43B), C44(H44A,
 H44B), C44X(H44C,H44D), C45(H45A,H45B), C45X(H45C,H45D), C46(H46A,H46B),
 C46X(H46C,H46D), C47(H47A,H47B), C47X(H47C,H47D), C48(H48A,H48B), C48X(H48C,
 H48D), C49(H49A,H49B), C49X(H49C,H49D), C50(H50A,H50B), C50X(H50C,H50D),
 C51(H51A,H51B), C51X(H51C,H51D), C52(H52A,H52B), C52X(H52C,H52D), C39(H39A,
 H39B), C39X(H39C,H39D), C40(H40A,H40B), C40X(H40C,H40D), C41(H41A,H41B),
 C41X(H41C,H41D), C42(H42A,H42B), C42X(H42C,H42D), C43(H43C,H43D), C70X(H70A,
 H70B), C72X(H72A,H72B), C69X(H69A,H69B), C71X(H71A,H71B), C61X(H61A,H61B),
 C62X(H62A,H62B), C63X(H63A,H63B), C64X(H64A,H64B), C65X(H65A,H65B), C66X(H66A,
 H66B), C67X(H67A,H67B), C68X(H68A,H68B), C60X(H60A,H60B), C62(H62C,H62D),
 C63(H63C,H63D), C64(H64C,H64D), C65(H65C,H65D), C66(H66C,H66D), C67(H67C,H67D),
  C68(H68C,H68D), C69(H69C,H69D), C70(H70C,H70D), C71(H71C,H71D), C72(H72C,
 H72D), C53(H53A,H53B), C53X(H53C,H53D), C54(H54A,H54B), C54X(H54C,H54D),
 C55(H55A,H55B), C55X(H55C,H55D), C56(H56A,H56B), C56X(H56C,H56D), C57(H57A,
 H57B), C57X(H57C,H57D), C58(H58A,H58B), C58X(H58C,H58D), C59(H59A,H59B),
 C59X(H59C,H59D), C60(H60C,H60D), C61(H61C,H61D)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C2(H2), C18(H18), C10(H10), C14(H14), C26(H26), C30(H30), C1(H1),
 C4(H4), C5(H5), C7(H7), C8(H8), C11(H11), C13(H13), C15(H15), C16(H16),
 C19(H19), C21(H21), C23(H23), C24(H24), C27(H27), C29(H29), C31(H31), C32(H32),
  C4X(H4X), C8X(H8X), C16X(H16X), C24X(H24X), C32X(H32X), C2X(H2X), C10X(H10X),
 C14X(H14X), C18X(H18X), C22X(H22X), C26X(H26X), C30X(H30X), C1X(H1X), C5X(H5X),
  C7X(H7X), C11X(H11X), C13X(H13X), C15X(H15X), C19X(H19X), C21X(H21X),
 C23X(H23X), C27X(H27X), C29X(H29X), C31X(H31X)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              219
_shelx_fab_checksum              31227
_olex2_submission_special_instructions 'No special instructions were received'