Unlocking spontaneous chiral resolution in silver clusters through steric and anionic control.
Liu, Jin; Nan, Zi-Ang; Li, Qing; Shen, Chuan-Qi; Wang, Zuo-Bei; Lin, Fu-Lin; Chen, Ting; Liu, Lu-Yao; Xie, Zhuo-Zhou; Zhuo, Zhu; Wang, Wei; Huang, You-Gui; Chemical science 17 (2026) 4948–4954; doi:10.1039/d5sc08561f

data_1576526
_publ_section_title
;
 Unlocking spontaneous chiral resolution in silver clusters through steric
 and anionic control.
;
_journal_issue                   10
_journal_name_full               'Chemical science'
_journal_page_first              4948
_journal_page_last               4954
_journal_paper_doi               10.1039/d5sc08561f
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         '4(C60 H66 Ag3 N14), 12(C F3 O3 S)'
_chemical_formula_sum            'C252 H264 Ag12 F36 N56 O36 S12'
_chemical_formula_weight         7016.34
_space_group_crystal_system      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-12-24
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-12-25 deposited with the CCDC.	2026-01-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.2602(13)
_cell_length_b                   35.2602(13)
_cell_length_c                   51.837(3)
_cell_measurement_reflns_used    9364
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.08
_cell_measurement_theta_min      2.23
_cell_volume                     64448(5)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_limit_l_min       -67
_diffrn_reflns_number            685014
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_min         1.868
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_description       block
_exptl_crystal_F_000             28286
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.830
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.122
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3686
_refine_ls_number_reflns         73953
_refine_ls_number_restraints     4265
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0793
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1659P)^2^+22.3799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2212
_refine_ls_wR_factor_ref         0.2674
_reflns_Friedel_coverage         0.877
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                42677
_reflns_number_total             73953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc08561f2.cif
_cod_data_source_block           mo_06092ch3_0m
_cod_depositor_comments
'Adding full bibliography for 1576523--1576527.cif.'
_cod_original_cell_volume        64449(6)
_cod_database_code               1576526
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.93(3)
 0.07(3)
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. Restrained distances
 N191-C2X
 1.47 with sigma of 0.02
 C66-C68 = C67-C69 = C6A-C6B
 1.54 with sigma of 0.02
 N56-C6B
 1.47 with sigma of 0.02
 C5-C18
 1.36 with sigma of 0.02
 C5-C1A = C18-C1B
 1.39 with sigma of 0.02
 C5-N5 = C18-N7
 1.33 with sigma of 0.02
 C1A-C1D = C1B-C1C
 1.41 with sigma of 0.02
 N5-C1G = N7-C1G
 1.35 with sigma of 0.02
 C1C-C1D
 1.42 with sigma of 0.02
 C1C-C1E = C1D-C1F = C1G-C1H
 1.54 with sigma of 0.02
 C1I-C1J
 1.36 with sigma of 0.02
 C1I-C1K = C1J-C1L
 1.39 with sigma of 0.02
 C1I-N1 = C1J-N2
 1.33 with sigma of 0.02
 C1K-C1N = C1L-C1M
 1.41 with sigma of 0.02
 N1-C1Q = N2-C1Q
 1.35 with sigma of 0.02
 C1M-C1N
 1.42 with sigma of 0.02
 C1M-C1O = C1N-C1P = C1Q-C1R
 1.54 with sigma of 0.02
 C1-C1S
 1.36 with sigma of 0.02
 C1-C1T = C1S-C1U
 1.39 with sigma of 0.02
 C1-N3 = C1S-N4
 1.33 with sigma of 0.02
 C1T-C1W = C1U-C1V
 1.41 with sigma of 0.02
 N3-C1Z = N4-C1Z
 1.35 with sigma of 0.02
 C1V-C1W
 1.42 with sigma of 0.02
 C1V-C1X = C1W-C1Y = C1Z-C26
 1.54 with sigma of 0.02
 C26-N259
 1.47 with sigma of 0.02
 N259-C1H
 1.47 with sigma of 0.02
 N259-C1R
 1.47 with sigma of 0.02
 C1R-C26
 2.4 with sigma of 0.02
 C26-C1H
 2.4 with sigma of 0.02
 C1H-C1R
 2.4 with sigma of 0.02
 C28-C2A
 1.36 with sigma of 0.02
 C28-C2B = C2A-C2C
 1.39 with sigma of 0.02
 C28-N6 = C2A-N8
 1.33 with sigma of 0.02
 C2B-C2E = C2C-C2D
 1.41 with sigma of 0.02
 N6-C2H = N8-C2H
 1.35 with sigma of 0.02
 C2D-C2E
 1.42 with sigma of 0.02
 C2D-C2F = C2E-C2G = C2H-C2I
 1.54 with sigma of 0.02
 C21-C22
 1.36 with sigma of 0.02
 C21-C2J = C22-C2K
 1.39 with sigma of 0.02
 C21-N9 = C22-N10
 1.33 with sigma of 0.02
 C2J-C2M = C2K-C2L
 1.41 with sigma of 0.02
 N9-C2P = N10-C2P
 1.35 with sigma of 0.02
 C2L-C2M
 1.42 with sigma of 0.02
 C2L-C2N = C2M-C2O = C2P-C2Q
 1.54 with sigma of 0.02
 C3-C8
 1.36 with sigma of 0.02
 C3-C13 = C8-C2R
 1.39 with sigma of 0.02
 C3-N11 = C8-N13
 1.33 with sigma of 0.02
 C13-C2T = C2R-C2S
 1.41 with sigma of 0.02
 N11-C2W = N13-C2W
 1.35 with sigma of 0.02
 C2S-C2T
 1.42 with sigma of 0.02
 C2S-C2U = C2T-C2V = C2W-C2X
 1.54 with sigma of 0.02
 N191-C2I
 1.47 with sigma of 0.02
 N191-C2Q
 1.47 with sigma of 0.02
 C2Q-C2X
 2.4 with sigma of 0.02
 C2X-C2I
 2.4 with sigma of 0.02
 C2I-C2Q
 2.4 with sigma of 0.02
 C2Y-C2Z
 1.36 with sigma of 0.02
 C2Y-C30 = C2Z-C32
 1.39 with sigma of 0.02
 C2Y-N14 = C2Z-N15
 1.33 with sigma of 0.02
 C30-C3B = C32-C3A
 1.41 with sigma of 0.02
 N14-C3E = N15-C3E
 1.35 with sigma of 0.02
 C3A-C3B
 1.42 with sigma of 0.02
 C3A-C3C = C3B-C3D = C3E-C3F
 1.54 with sigma of 0.02
 C4-C7
 1.36 with sigma of 0.02
 C4-C3G = C7-C3H
 1.39 with sigma of 0.02
 C4-N16 = C7-N17
 1.33 with sigma of 0.02
 C3G-C3J = C3H-C3I
 1.41 with sigma of 0.02
 N16-C3M = N17-C3M
 1.35 with sigma of 0.02
 C3I-C3J
 1.42 with sigma of 0.02
 C3I-C3K = C3J-C3L = C3M-C3N
 1.54 with sigma of 0.02
 C15-C3O
 1.36 with sigma of 0.02
 C15-C3P = C3O-C3Q
 1.39 with sigma of 0.02
 C15-N18 = C3O-N19
 1.33 with sigma of 0.02
 C3P-C3S = C3Q-C3R
 1.41 with sigma of 0.02
 N18-C3V = N19-C3V
 1.35 with sigma of 0.02
 C3R-C3S
 1.42 with sigma of 0.02
 C3R-C3T = C3S-C3U = C3V-C3W
 1.54 with sigma of 0.02
 N178-C3W
 1.47 with sigma of 0.02
 N178-C3F
 1.47 with sigma of 0.02
 N178-C3N
 1.47 with sigma of 0.02
 C3N-C3W
 2.4 with sigma of 0.02
 C3W-C3F
 2.4 with sigma of 0.02
 C3F-C3N
 2.4 with sigma of 0.02
 C14-C19
 1.36 with sigma of 0.02
 C14-C25 = C19-C39
 1.39 with sigma of 0.02
 C14-N1A = C19-N1B
 1.33 with sigma of 0.02
 C25-C3Y = C39-C3X
 1.41 with sigma of 0.02
 N1A-C41 = N1B-C41
 1.35 with sigma of 0.02
 C3X-C3Y
 1.42 with sigma of 0.02
 C3X-C3Z = C3Y-C40 = C41-C42
 1.54 with sigma of 0.02
 C11-C43
 1.36 with sigma of 0.02
 C11-C44 = C43-C46
 1.39 with sigma of 0.02
 C11-N1C = C43-N1D
 1.33 with sigma of 0.02
 C44-C4B = C46-C4A
 1.41 with sigma of 0.02
 N1C-C4E = N1D-C4E
 1.35 with sigma of 0.02
 C4A-C4B
 1.42 with sigma of 0.02
 C4A-C4C = C4B-C4D = C4E-C4F
 1.54 with sigma of 0.02
 C12-C36
 1.36 with sigma of 0.02
 C12-C37 = C36-C45
 1.39 with sigma of 0.02
 C12-N1E = C36-N1F
 1.33 with sigma of 0.02
 C37-C4G = C45-C47
 1.41 with sigma of 0.02
 N1E-C4J = N1F-C4J
 1.35 with sigma of 0.02
 C47-C4G
 1.42 with sigma of 0.02
 C47-C4H = C4G-C4I = C4J-C4K
 1.54 with sigma of 0.02
 C4K-N189
 1.47 with sigma of 0.02
 N189-C4F
 1.47 with sigma of 0.02
 N189-C42
 1.47 with sigma of 0.02
 C42-C4K
 2.4 with sigma of 0.02
 C4K-C4F
 2.4 with sigma of 0.02
 C4F-C42
 2.4 with sigma of 0.02
 C4L-C4M
 1.36 with sigma of 0.02
 C4L-C4N = C4M-C4O
 1.39 with sigma of 0.02
 C4L-N1G = C4M-N1H
 1.33 with sigma of 0.02
 C4N-C4Q = C4O-C4P
 1.41 with sigma of 0.02
 N1G-C4T = N1H-C4T
 1.35 with sigma of 0.02
 C4P-C4Q
 1.42 with sigma of 0.02
 C4P-C4R = C4Q-C4S = C4T-C4U
 1.54 with sigma of 0.02
 C4V-C4W
 1.36 with sigma of 0.02
 C4V-C4X = C4W-C4Y
 1.39 with sigma of 0.02
 C4V-N1I = C4W-N1J
 1.33 with sigma of 0.02
 C4X-C50 = C4Y-C4Z
 1.41 with sigma of 0.02
 N1I-C57 = N1J-C57
 1.35 with sigma of 0.02
 C4Z-C50
 1.42 with sigma of 0.02
 C4Z-C54 = C50-C55 = C57-C58
 1.54 with sigma of 0.02
 C27-C29
 1.36 with sigma of 0.02
 C27-C33 = C29-C34
 1.39 with sigma of 0.02
 C27-N12 = C29-N1K
 1.33 with sigma of 0.02
 C33-C52 = C34-C35
 1.41 with sigma of 0.02
 N12-C5A = N1K-C5A
 1.35 with sigma of 0.02
 C35-C52
 1.42 with sigma of 0.02
 C35-C53 = C52-C59 = C5A-C5B
 1.54 with sigma of 0.02
 N85-C4U
 1.47 with sigma of 0.02
 N85-C58
 1.47 with sigma of 0.02
 N85-C5B
 1.47 with sigma of 0.02
 C5B-C4U
 2.4 with sigma of 0.02
 C4U-C58
 2.4 with sigma of 0.02
 C58-C5B
 2.4 with sigma of 0.02
 C5C-C5D
 1.36 with sigma of 0.02
 C5C-C5E = C5D-C5F
 1.39 with sigma of 0.02
 C5C-N1L = C5D-N1M
 1.33 with sigma of 0.02
 C5E-C5H = C5F-C5G
 1.41 with sigma of 0.02
 N1L-C5K = N1M-C5K
 1.35 with sigma of 0.02
 C5G-C5H
 1.42 with sigma of 0.02
 C5G-C5I = C5H-C5J = C5K-C5L
 1.54 with sigma of 0.02
 C2-C17
 1.36 with sigma of 0.02
 C2-C51 = C17-C5M
 1.39 with sigma of 0.02
 C2-N1N = C17-N1O
 1.33 with sigma of 0.02
 C51-C5O = C5M-C5N
 1.41 with sigma of 0.02
 N1N-C5R = N1O-C5R
 1.35 with sigma of 0.02
 C5N-C5O
 1.42 with sigma of 0.02
 C5N-C5P = C5O-C5Q = C5R-C5S
 1.54 with sigma of 0.02
 C24-C5T
 1.36 with sigma of 0.02
 C24-C5U = C5T-C5V
 1.39 with sigma of 0.02
 C24-N1P = C5T-N1Q
 1.33 with sigma of 0.02
 C5U-C5X = C5V-C5W
 1.41 with sigma of 0.02
 N1P-C60 = N1Q-C60
 1.35 with sigma of 0.02
 C5W-C5X
 1.42 with sigma of 0.02
 C5W-C5Y = C5X-C5Z = C60-C61
 1.54 with sigma of 0.02
 N224-C5L
 1.47 with sigma of 0.02
 N224-C61
 1.47 with sigma of 0.02
 N224-C5S
 1.47 with sigma of 0.02
 C5S-C61
 2.4 with sigma of 0.02
 C61-C5L
 2.4 with sigma of 0.02
 C5L-C5S
 2.4 with sigma of 0.02
 C62-C63
 1.36 with sigma of 0.02
 C62-C64 = C63-C65
 1.39 with sigma of 0.02
 C62-N1R = C63-N1S
 1.33 with sigma of 0.02
 C64-C67 = C65-C66
 1.41 with sigma of 0.02
 N1R-C6A = N1S-C6A
 1.35 with sigma of 0.02
 C66-C67
 1.42 with sigma of 0.02
 C16-C23
 1.36 with sigma of 0.02
 C16-C6C = C23-C6D
 1.39 with sigma of 0.02
 C16-N1T = C23-N1U
 1.33 with sigma of 0.02
 C6C-C6F = C6D-C6E
 1.41 with sigma of 0.02
 N1T-C6I = N1U-C6I
 1.35 with sigma of 0.02
 C6E-C6F
 1.42 with sigma of 0.02
 C6E-C6G = C6F-C6H = C6I-C6J
 1.54 with sigma of 0.02
 C38-C6K
 1.36 with sigma of 0.02
 C38-C6L = C6K-C6M
 1.39 with sigma of 0.02
 C38-N1V = C6K-N1W
 1.33 with sigma of 0.02
 C6L-C6O = C6M-C6N
 1.41 with sigma of 0.02
 N1V-C6R = N1W-C6R
 1.35 with sigma of 0.02
 C6N-C6O
 1.42 with sigma of 0.02
 C6N-C6P = C6O-C6Q = C6R-C6S
 1.54 with sigma of 0.02
 N56-C6J
 1.47 with sigma of 0.02
 N56-C6S
 1.47 with sigma of 0.02
 C6S-C6B
 2.4 with sigma of 0.02
 C6B-C6J
 2.4 with sigma of 0.02
 C6J-C6S
 2.4 with sigma of 0.02
 C10-C31
 1.36 with sigma of 0.02
 C10-C48 = C31-C49
 1.39 with sigma of 0.02
 C10-N1X = C31-N1Y
 1.33 with sigma of 0.02
 C48-C6T = C49-C56
 1.41 with sigma of 0.02
 N1X-C6W = N1Y-C6W
 1.35 with sigma of 0.02
 C56-C6T
 1.42 with sigma of 0.02
 C56-C6U = C6T-C6V = C6W-C6X
 1.54 with sigma of 0.02
 C9-C6Y
 1.36 with sigma of 0.02
 C9-C6Z = C6Y-C70
 1.39 with sigma of 0.02
 C9-N1Z = C6Y-N20
 1.33 with sigma of 0.02
 C6Z-C72 = C70-C71
 1.41 with sigma of 0.02
 N1Z-C75 = N20-C75
 1.35 with sigma of 0.02
 C71-C72
 1.42 with sigma of 0.02
 C71-C73 = C72-C74 = C75-C76
 1.54 with sigma of 0.02
 C6-C20
 1.36 with sigma of 0.02
 C6-C77 = C20-C78
 1.39 with sigma of 0.02
 C6-N21 = C20-N22
 1.33 with sigma of 0.02
 C77-C7A = C78-C79
 1.41 with sigma of 0.02
 N21-C7D = N22-C7D
 1.35 with sigma of 0.02
 C79-C7A
 1.42 with sigma of 0.02
 C79-C7B = C7A-C7C = C7D-C7E
 1.54 with sigma of 0.02
 C7E-N295
 1.47 with sigma of 0.02
 N295-C76
 1.47 with sigma of 0.02
 N295-C6X
 1.47 with sigma of 0.02
 C6X-C76
 2.4 with sigma of 0.02
 C76-C7E
 2.4 with sigma of 0.02
 C7E-C6X
 2.4 with sigma of 0.02
 C7F-F3 = C7F-F4 = C7F-F5
 1.33 with sigma of 0.02
 C7F-S6
 1.82 with sigma of 0.02
 S6-O7 = S6-O8 = S6-O9
 1.44 with sigma of 0.02
 C7G-F1 = C7G-F2 = C7G-F6
 1.33 with sigma of 0.02
 C7G-S1
 1.82 with sigma of 0.02
 S1-O1 = S1-O2 = S1-O3
 1.44 with sigma of 0.02
 C7H-F7 = C7H-F8 = C7H-F9
 1.33 with sigma of 0.02
 C7H-S2
 1.82 with sigma of 0.02
 S2-O4 = S2-O5 = S2-O6
 1.44 with sigma of 0.02
 C7I-F10 = C7I-F11 = C7I-F12
 1.33 with sigma of 0.02
 C7I-S3
 1.82 with sigma of 0.02
 S3-O10 = S3-O11 = S3-O12
 1.44 with sigma of 0.02
 C7J-F13 = C7J-F14 = C7J-F15
 1.33 with sigma of 0.02
 C7J-S4
 1.82 with sigma of 0.02
 S4-O13 = S4-O14 = S4-O15
 1.44 with sigma of 0.02
 C7K-F16 = C7K-F17 = C7K-F18
 1.33 with sigma of 0.02
 C7K-S5
 1.82 with sigma of 0.02
 S5-O16 = S5-O17 = S5-O18
 1.44 with sigma of 0.02
 C7L-F19 = C7L-F1A = C7L-F1B
 1.33 with sigma of 0.02
 C7L-S7
 1.82 with sigma of 0.02
 S7-O19 = S7-O1A = S7-O1B
 1.44 with sigma of 0.02
 C7M-F1C = C7M-F1D = C7M-F1E
 1.33 with sigma of 0.02
 C7M-S9
 1.82 with sigma of 0.02
 S9-O1C = S9-O1D = S9-O1E
 1.44 with sigma of 0.02
 C7N-F1F = C7N-F1G = C7N-F1H
 1.33 with sigma of 0.02
 C7N-S8
 1.82 with sigma of 0.02
 S8-O1F = S8-O1G = S8-O1H
 1.44 with sigma of 0.02
 C7O-F1I = C7O-F1J = C7O-F1K
 1.33 with sigma of 0.02
 C7O-S10
 1.82 with sigma of 0.02
 S10-O1I = S10-O1J = S10-O1K
 1.44 with sigma of 0.02
 C7P-F1L = C7P-F1M = C7P-F1N
 1.33 with sigma of 0.02
 C7P-S11
 1.82 with sigma of 0.02
 S11-O1L = S11-O1M = S11-O1N
 1.44 with sigma of 0.02
 C7R-F1R = C7R-F1S = C7R-F1T
 1.33 with sigma of 0.02
 C7R-S13
 1.82 with sigma of 0.02
 S13-O1R = S13-O1S = S13-O1T
 1.44 with sigma of 0.02
 O1S-O1R
 2.43 with sigma of 0.02
 O1R-O1T
 2.43 with sigma of 0.02
 O1T-O1S
 2.43 with sigma of 0.02
 H6QC-C6P
 2.979 with sigma of 0.02
 F1B_$1-F1B
 2.8 with sigma of 0.02
 N1R-C6B = N1S-C6B = C66-C69
 2.56 with sigma of 0.04
 C5-C1B
 2.41 with sigma of 0.04
 C5-N7
 2.2 with sigma of 0.04
 C5-C1D = C18-C1C
 2.4 with sigma of 0.04
 C5-C1G = C18-C1G
 2.13 with sigma of 0.04
 C1A-C1C = C1B-C1D
 2.45 with sigma of 0.04
 C1A-C1F = C1B-C1E
 2.55 with sigma of 0.04
 N5-N7
 2.24 with sigma of 0.04
 N5-C1H = N7-C1H = C1C-C1F
 2.56 with sigma of 0.04
 C1I-C1L
 2.41 with sigma of 0.04
 C1I-N2
 2.2 with sigma of 0.04
 C1I-C1N = C1J-C1M
 2.4 with sigma of 0.04
 C1I-C1Q = C1J-C1Q
 2.13 with sigma of 0.04
 C1K-C1M = C1L-C1N
 2.45 with sigma of 0.04
 C1K-C1P = C1L-C1O
 2.55 with sigma of 0.04
 N1-N2
 2.24 with sigma of 0.04
 N1-C1R = N2-C1R = C1M-C1P
 2.56 with sigma of 0.04
 C1-C1U
 2.41 with sigma of 0.04
 C1-N4
 2.2 with sigma of 0.04
 C1-C1W = C1S-C1V
 2.4 with sigma of 0.04
 C1-C1Z = C1S-C1Z
 2.13 with sigma of 0.04
 C1T-C1V = C1U-C1W
 2.45 with sigma of 0.04
 C1T-C1Y = C1U-C1X
 2.55 with sigma of 0.04
 N3-N4
 2.24 with sigma of 0.04
 N3-C26 = N4-C26 = C1V-C1Y
 2.56 with sigma of 0.04
 C28-C2C
 2.41 with sigma of 0.04
 C28-N8
 2.2 with sigma of 0.04
 C28-C2E = C2A-C2D
 2.4 with sigma of 0.04
 C28-C2H = C2A-C2H
 2.13 with sigma of 0.04
 C2B-C2D = C2C-C2E
 2.45 with sigma of 0.04
 C2B-C2G = C2C-C2F
 2.55 with sigma of 0.04
 N6-N8
 2.24 with sigma of 0.04
 N6-C2I = N8-C2I = C2D-C2G
 2.56 with sigma of 0.04
 C21-C2K
 2.41 with sigma of 0.04
 C21-N10
 2.2 with sigma of 0.04
 C21-C2M = C22-C2L
 2.4 with sigma of 0.04
 C21-C2P = C22-C2P
 2.13 with sigma of 0.04
 C2J-C2L = C2K-C2M
 2.45 with sigma of 0.04
 C2J-C2O = C2K-C2N
 2.55 with sigma of 0.04
 N9-N10
 2.24 with sigma of 0.04
 N9-C2Q = N10-C2Q = C2L-C2O
 2.56 with sigma of 0.04
 C3-C2R
 2.41 with sigma of 0.04
 C3-N13
 2.2 with sigma of 0.04
 C3-C2T = C8-C2S
 2.4 with sigma of 0.04
 C3-C2W = C8-C2W
 2.13 with sigma of 0.04
 C13-C2S = C2R-C2T
 2.45 with sigma of 0.04
 C13-C2V = C2R-C2U
 2.55 with sigma of 0.04
 N11-N13
 2.24 with sigma of 0.04
 N11-C2X = N13-C2X = C2S-C2V
 2.56 with sigma of 0.04
 C2Y-C32
 2.41 with sigma of 0.04
 C2Y-N15
 2.2 with sigma of 0.04
 C2Y-C3B = C2Z-C3A
 2.4 with sigma of 0.04
 C2Y-C3E = C2Z-C3E
 2.13 with sigma of 0.04
 C30-C3A = C32-C3B
 2.45 with sigma of 0.04
 C30-C3D = C32-C3C
 2.55 with sigma of 0.04
 N14-N15
 2.24 with sigma of 0.04
 N14-C3F = N15-C3F = C3A-C3D
 2.56 with sigma of 0.04
 C4-C3H
 2.41 with sigma of 0.04
 C4-N17
 2.2 with sigma of 0.04
 C4-C3J = C7-C3I
 2.4 with sigma of 0.04
 C4-C3M = C7-C3M
 2.13 with sigma of 0.04
 C3G-C3I = C3H-C3J
 2.45 with sigma of 0.04
 C3G-C3L = C3H-C3K
 2.55 with sigma of 0.04
 N16-N17
 2.24 with sigma of 0.04
 N16-C3N = N17-C3N = C3I-C3L
 2.56 with sigma of 0.04
 C15-C3Q
 2.41 with sigma of 0.04
 C15-N19
 2.2 with sigma of 0.04
 C15-C3S = C3O-C3R
 2.4 with sigma of 0.04
 C15-C3V = C3O-C3V
 2.13 with sigma of 0.04
 C3P-C3R = C3Q-C3S
 2.45 with sigma of 0.04
 C3P-C3U = C3Q-C3T
 2.55 with sigma of 0.04
 N18-N19
 2.24 with sigma of 0.04
 N18-C3W = N19-C3W = C3R-C3U
 2.56 with sigma of 0.04
 C14-C39
 2.41 with sigma of 0.04
 C14-N1B
 2.2 with sigma of 0.04
 C14-C3Y = C19-C3X
 2.4 with sigma of 0.04
 C14-C41 = C19-C41
 2.13 with sigma of 0.04
 C25-C3X = C39-C3Y
 2.45 with sigma of 0.04
 C25-C40 = C39-C3Z
 2.55 with sigma of 0.04
 N1A-N1B
 2.24 with sigma of 0.04
 N1A-C42 = N1B-C42 = C3X-C40
 2.56 with sigma of 0.04
 C11-C46
 2.41 with sigma of 0.04
 C11-N1D
 2.2 with sigma of 0.04
 C11-C4B = C43-C4A
 2.4 with sigma of 0.04
 C11-C4E = C43-C4E
 2.13 with sigma of 0.04
 C44-C4A = C46-C4B
 2.45 with sigma of 0.04
 C44-C4D = C46-C4C
 2.55 with sigma of 0.04
 N1C-N1D
 2.24 with sigma of 0.04
 N1C-C4F = N1D-C4F = C4A-C4D
 2.56 with sigma of 0.04
 C12-C45
 2.41 with sigma of 0.04
 C12-N1F
 2.2 with sigma of 0.04
 C12-C4G = C36-C47
 2.4 with sigma of 0.04
 C12-C4J = C36-C4J
 2.13 with sigma of 0.04
 C37-C47 = C45-C4G
 2.45 with sigma of 0.04
 C37-C4I = C45-C4H
 2.55 with sigma of 0.04
 N1E-N1F
 2.24 with sigma of 0.04
 N1E-C4K = N1F-C4K = C47-C4I
 2.56 with sigma of 0.04
 C4L-C4O
 2.41 with sigma of 0.04
 C4L-N1H
 2.2 with sigma of 0.04
 C4L-C4Q = C4M-C4P
 2.4 with sigma of 0.04
 C4L-C4T = C4M-C4T
 2.13 with sigma of 0.04
 C4N-C4P = C4O-C4Q
 2.45 with sigma of 0.04
 C4N-C4S = C4O-C4R
 2.55 with sigma of 0.04
 N1G-N1H
 2.24 with sigma of 0.04
 N1G-C4U = N1H-C4U = C4P-C4S
 2.56 with sigma of 0.04
 C4V-C4Y
 2.41 with sigma of 0.04
 C4V-N1J
 2.2 with sigma of 0.04
 C4V-C50 = C4W-C4Z
 2.4 with sigma of 0.04
 C4V-C57 = C4W-C57
 2.13 with sigma of 0.04
 C4X-C4Z = C4Y-C50
 2.45 with sigma of 0.04
 C4X-C55 = C4Y-C54
 2.55 with sigma of 0.04
 N1I-N1J
 2.24 with sigma of 0.04
 N1I-C58 = N1J-C58 = C4Z-C55
 2.56 with sigma of 0.04
 C27-C34
 2.41 with sigma of 0.04
 C27-N1K
 2.2 with sigma of 0.04
 C27-C52 = C29-C35
 2.4 with sigma of 0.04
 C27-C5A = C29-C5A
 2.13 with sigma of 0.04
 C33-C35 = C34-C52
 2.45 with sigma of 0.04
 C33-C59 = C34-C53
 2.55 with sigma of 0.04
 N12-N1K
 2.24 with sigma of 0.04
 N12-C5B = N1K-C5B = C35-C59
 2.56 with sigma of 0.04
 C5C-C5F
 2.41 with sigma of 0.04
 C5C-N1M
 2.2 with sigma of 0.04
 C5C-C5H = C5D-C5G
 2.4 with sigma of 0.04
 C5C-C5K = C5D-C5K
 2.13 with sigma of 0.04
 C5E-C5G = C5F-C5H
 2.45 with sigma of 0.04
 C5E-C5J = C5F-C5I
 2.55 with sigma of 0.04
 N1L-N1M
 2.24 with sigma of 0.04
 N1L-C5L = N1M-C5L = C5G-C5J
 2.56 with sigma of 0.04
 C2-C5M
 2.41 with sigma of 0.04
 C2-N1O
 2.2 with sigma of 0.04
 C2-C5O = C17-C5N
 2.4 with sigma of 0.04
 C2-C5R = C17-C5R
 2.13 with sigma of 0.04
 C51-C5N = C5M-C5O
 2.45 with sigma of 0.04
 C51-C5Q = C5M-C5P
 2.55 with sigma of 0.04
 N1N-N1O
 2.24 with sigma of 0.04
 N1N-C5S = N1O-C5S = C5N-C5Q
 2.56 with sigma of 0.04
 C24-C5V
 2.41 with sigma of 0.04
 C24-N1Q
 2.2 with sigma of 0.04
 C24-C5X = C5T-C5W
 2.4 with sigma of 0.04
 C24-C60 = C5T-C60
 2.13 with sigma of 0.04
 C5U-C5W = C5V-C5X
 2.45 with sigma of 0.04
 C5U-C5Z = C5V-C5Y
 2.55 with sigma of 0.04
 N1P-N1Q
 2.24 with sigma of 0.04
 N1P-C61 = N1Q-C61 = C5W-C5Z
 2.56 with sigma of 0.04
 C62-C65
 2.41 with sigma of 0.04
 C62-N1S
 2.2 with sigma of 0.04
 C62-C67 = C63-C66
 2.4 with sigma of 0.04
 C62-C6A = C63-C6A
 2.13 with sigma of 0.04
 C64-C66 = C65-C67
 2.45 with sigma of 0.04
 C64-C69 = C65-C68
 2.55 with sigma of 0.04
 N1R-N1S
 2.24 with sigma of 0.04
 C16-C6D
 2.41 with sigma of 0.04
 C16-N1U
 2.2 with sigma of 0.04
 C16-C6F = C23-C6E
 2.4 with sigma of 0.04
 C16-C6I = C23-C6I
 2.13 with sigma of 0.04
 C6C-C6E = C6D-C6F
 2.45 with sigma of 0.04
 C6C-C6H = C6D-C6G
 2.55 with sigma of 0.04
 N1T-N1U
 2.24 with sigma of 0.04
 N1T-C6J = N1U-C6J = C6E-C6H
 2.56 with sigma of 0.04
 C38-C6M
 2.41 with sigma of 0.04
 C38-N1W
 2.2 with sigma of 0.04
 C38-C6O = C6K-C6N
 2.4 with sigma of 0.04
 C38-C6R = C6K-C6R
 2.13 with sigma of 0.04
 C6L-C6N = C6M-C6O
 2.45 with sigma of 0.04
 C6L-C6Q = C6M-C6P
 2.55 with sigma of 0.04
 N1V-N1W
 2.24 with sigma of 0.04
 N1V-C6S = N1W-C6S = C6N-C6Q
 2.56 with sigma of 0.04
 C10-C49
 2.41 with sigma of 0.04
 C10-N1Y
 2.2 with sigma of 0.04
 C10-C6T = C31-C56
 2.4 with sigma of 0.04
 C10-C6W = C31-C6W
 2.13 with sigma of 0.04
 C48-C56 = C49-C6T
 2.45 with sigma of 0.04
 C48-C6V = C49-C6U
 2.55 with sigma of 0.04
 N1X-N1Y
 2.24 with sigma of 0.04
 N1X-C6X = N1Y-C6X = C56-C6V
 2.56 with sigma of 0.04
 C9-C70
 2.41 with sigma of 0.04
 C9-N20
 2.2 with sigma of 0.04
 C9-C72 = C6Y-C71
 2.4 with sigma of 0.04
 C9-C75 = C6Y-C75
 2.13 with sigma of 0.04
 C6Z-C71 = C70-C72
 2.45 with sigma of 0.04
 C6Z-C74 = C70-C73
 2.55 with sigma of 0.04
 N1Z-N20
 2.24 with sigma of 0.04
 N1Z-C76 = N20-C76 = C71-C74
 2.56 with sigma of 0.04
 C6-C78
 2.41 with sigma of 0.04
 C6-N22
 2.2 with sigma of 0.04
 C6-C7A = C20-C79
 2.4 with sigma of 0.04
 C6-C7D = C20-C7D
 2.13 with sigma of 0.04
 C77-C79 = C78-C7A
 2.45 with sigma of 0.04
 C77-C7C = C78-C7B
 2.55 with sigma of 0.04
 N21-N22
 2.24 with sigma of 0.04
 N21-C7E = N22-C7E = C79-C7C
 2.56 with sigma of 0.04
 C7F-O7
 2.58 with sigma of 0.04
 C7F-O8
 2.56 with sigma of 0.04
 C7F-O9
 2.57 with sigma of 0.04
 C7G-O1
 2.58 with sigma of 0.04
 C7G-O2
 2.56 with sigma of 0.04
 C7G-O3
 2.57 with sigma of 0.04
 C7H-O4
 2.58 with sigma of 0.04
 C7H-O5
 2.56 with sigma of 0.04
 C7H-O6
 2.57 with sigma of 0.04
 C7I-O10
 2.58 with sigma of 0.04
 C7I-O11
 2.56 with sigma of 0.04
 C7I-O12
 2.57 with sigma of 0.04
 C7J-O13
 2.58 with sigma of 0.04
 C7J-O14
 2.56 with sigma of 0.04
 C7J-O15
 2.57 with sigma of 0.04
 C7K-O16
 2.58 with sigma of 0.04
 C7K-O17
 2.56 with sigma of 0.04
 C7K-O18
 2.57 with sigma of 0.04
 C7L-O19
 2.58 with sigma of 0.04
 C7L-O1A
 2.56 with sigma of 0.04
 C7L-O1B
 2.57 with sigma of 0.04
 C7M-O1C
 2.58 with sigma of 0.04
 C7M-O1D
 2.56 with sigma of 0.04
 C7M-O1E
 2.57 with sigma of 0.04
 C7N-O1F
 2.58 with sigma of 0.04
 C7N-O1G
 2.56 with sigma of 0.04
 C7N-O1H
 2.57 with sigma of 0.04
 C7O-O1I
 2.58 with sigma of 0.04
 C7O-O1J
 2.56 with sigma of 0.04
 C7O-O1K
 2.57 with sigma of 0.04
 C7P-O1L
 2.58 with sigma of 0.04
 C7P-O1M
 2.56 with sigma of 0.04
 C7P-O1N
 2.57 with sigma of 0.04
 C7R-O1R
 2.58 with sigma of 0.04
 C7R-O1S
 2.56 with sigma of 0.04
 C7R-O1T
 2.57 with sigma of 0.04
 C7F-F3 \\sim C7F-F4 \\sim C7F-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.04
 S6-F3 \\sim S6-F4 \\sim S6-F5
 with sigma of 0.04
 S6-O7 \\sim S6-O8 \\sim S6-O9
 with sigma of 0.02
 O7-O8 \\sim O8-O9 \\sim O7-O9
 with sigma of 0.04
 C7F-O7 \\sim C7F-O8 \\sim C7F-O9
 with sigma of 0.04
 C7G-F1 \\sim C7G-F2 \\sim C7G-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S1-F1 \\sim S1-F2 \\sim S1-F6
 with sigma of 0.04
 S1-O1 \\sim S1-O2 \\sim S1-O3
 with sigma of 0.02
 O1-O2 \\sim O2-O3 \\sim O1-O3
 with sigma of 0.04
 C7G-O1 \\sim C7G-O2 \\sim C7G-O3
 with sigma of 0.04
 C7H-F7 \\sim C7H-F8 \\sim C7H-F9
 with sigma of 0.02
 F7-F8 \\sim F8-F9 \\sim F9-F7
 with sigma of 0.04
 S2-F7 \\sim S2-F8 \\sim S2-F9
 with sigma of 0.04
 S2-O4 \\sim S2-O5 \\sim S2-O6
 with sigma of 0.02
 O4-O5 \\sim O5-O6 \\sim O4-O6
 with sigma of 0.04
 C7H-O4 \\sim C7H-O5 \\sim C7H-O6
 with sigma of 0.04
 C7I-F10 \\sim C7I-F11 \\sim C7I-F12
 with sigma of 0.02
 F10-F11 \\sim F11-F12 \\sim F12-F10
 with sigma of 0.04
 S3-F10 \\sim S3-F11 \\sim S3-F12
 with sigma of 0.04
 S3-O10 \\sim S3-O11 \\sim S3-O12
 with sigma of 0.02
 O10-O11 \\sim O11-O12 \\sim O10-O12
 with sigma of 0.04
 C7I-O10 \\sim C7I-O11 \\sim C7I-O12
 with sigma of 0.04
 C7J-F13 \\sim C7J-F14 \\sim C7J-F15
 with sigma of 0.02
 F13-F14 \\sim F14-F15 \\sim F15-F13
 with sigma of 0.04
 S4-F13 \\sim S4-F14 \\sim S4-F15
 with sigma of 0.04
 S4-O13 \\sim S4-O14 \\sim S4-O15
 with sigma of 0.02
 O13-O14 \\sim O14-O15 \\sim O13-O15
 with sigma of 0.04
 C7J-O13 \\sim C7J-O14 \\sim C7J-O15
 with sigma of 0.04
 C7K-F16 \\sim C7K-F17 \\sim C7K-F18
 with sigma of 0.02
 F16-F17 \\sim F17-F18 \\sim F18-F16
 with sigma of 0.04
 S5-F16 \\sim S5-F17 \\sim S5-F18
 with sigma of 0.04
 S5-O16 \\sim S5-O17 \\sim S5-O18
 with sigma of 0.02
 O16-O17 \\sim O17-O18 \\sim O16-O18
 with sigma of 0.04
 C7K-O16 \\sim C7K-O17 \\sim C7K-O18
 with sigma of 0.04
 C7L-F19 \\sim C7L-F1A \\sim C7L-F1B
 with sigma of 0.02
 F19-F1A \\sim F1A-F1B \\sim F1B-F19
 with sigma of 0.04
 S7-F19 \\sim S7-F1A \\sim S7-F1B
 with sigma of 0.04
 S7-O19 \\sim S7-O1A \\sim S7-O1B
 with sigma of 0.02
 O19-O1A \\sim O1A-O1B \\sim O19-O1B
 with sigma of 0.04
 C7L-O19 \\sim C7L-O1A \\sim C7L-O1B
 with sigma of 0.04
 C7M-F1C \\sim C7M-F1D \\sim C7M-F1E
 with sigma of 0.02
 F1C-F1D \\sim F1D-F1E \\sim F1E-F1C
 with sigma of 0.04
 S9-F1C \\sim S9-F1D \\sim S9-F1E
 with sigma of 0.04
 S9-O1C \\sim S9-O1D \\sim S9-O1E
 with sigma of 0.02
 O1C-O1D \\sim O1D-O1E \\sim O1C-O1E
 with sigma of 0.04
 C7M-O1C \\sim C7M-O1D \\sim C7M-O1E
 with sigma of 0.04
 C7N-F1F \\sim C7N-F1G \\sim C7N-F1H
 with sigma of 0.02
 F1F-F1G \\sim F1G-F1H \\sim F1H-F1F
 with sigma of 0.04
 S8-F1F \\sim S8-F1G \\sim S8-F1H
 with sigma of 0.04
 S8-O1F \\sim S8-O1G \\sim S8-O1H
 with sigma of 0.02
 O1F-O1G \\sim O1G-O1H \\sim O1F-O1H
 with sigma of 0.04
 C7N-O1F \\sim C7N-O1G \\sim C7N-O1H
 with sigma of 0.04
 C7O-F1I \\sim C7O-F1J \\sim C7O-F1K
 with sigma of 0.02
 F1I-F1J \\sim F1J-F1K \\sim F1K-F1I
 with sigma of 0.04
 S10-F1I \\sim S10-F1J \\sim S10-F1K
 with sigma of 0.04
 S10-O1I \\sim S10-O1J \\sim S10-O1K
 with sigma of 0.02
 O1I-O1J \\sim O1J-O1K \\sim O1I-O1K
 with sigma of 0.04
 C7O-O1I \\sim C7O-O1J \\sim C7O-O1K
 with sigma of 0.04
 C7P-F1L \\sim C7P-F1M \\sim C7P-F1N
 with sigma of 0.02
 F1L-F1M \\sim F1M-F1N \\sim F1N-F1L
 with sigma of 0.04
 S11-F1L \\sim S11-F1M \\sim S11-F1N
 with sigma of 0.04
 S11-O1L \\sim S11-O1M \\sim S11-O1N
 with sigma of 0.02
 O1L-O1M \\sim O1M-O1N \\sim O1L-O1N
 with sigma of 0.04
 C7P-O1L \\sim C7P-O1M \\sim C7P-O1N
 with sigma of 0.04
 C7R-F1R \\sim C7R-F1S \\sim C7R-F1T
 with sigma of 0.02
 F1R-F1S \\sim F1S-F1T \\sim F1T-F1R
 with sigma of 0.04
 S13-F1R \\sim S13-F1S \\sim S13-F1T
 with sigma of 0.04
 S13-O1R \\sim S13-O1S \\sim S13-O1T
 with sigma of 0.02
 O1R-O1S \\sim O1S-O1T \\sim O1R-O1T
 with sigma of 0.04
 C7R-O1R \\sim C7R-O1S \\sim C7R-O1T
 with sigma of 0.04
4. Restrained planarity
 C62, C63, C64, N1R, C65, N1S, C66, C68, C69, C67, C6A, C6B
 with sigma of 0.1
 C5, C18, C1A, N5, C1B, N7, C1C, C1E, C1F, C1D, C1G, C1H
 with sigma of 0.1
 C1I, C1J, C1K, N1, C1L, N2, C1M, C1O, C1P, C1N, C1Q, C1R
 with sigma of 0.1
 C1, C1S, C1T, N3, C1U, N4, C1V, C1X, C1Y, C1W, C1Z, C26
 with sigma of 0.1
 C28, C2A, C2B, N6, C2C, N8, C2D, C2F, C2G, C2E, C2H, C2I
 with sigma of 0.1
 C21, C22, C2J, N9, C2K, N10, C2L, C2N, C2O, C2M, C2P, C2Q
 with sigma of 0.1
 C3, C8, C13, N11, C2R, N13, C2S, C2U, C2V, C2T, C2W, C2X
 with sigma of 0.1
 C2Y, C2Z, C30, N14, C32, N15, C3A, C3C, C3D, C3B, C3E, C3F
 with sigma of 0.1
 C4, C7, C3G, N16, C3H, N17, C3I, C3K, C3L, C3J, C3M, C3N
 with sigma of 0.1
 C15, C3O, C3P, N18, C3Q, N19, C3R, C3T, C3U, C3S, C3V, C3W
 with sigma of 0.1
 C14, C19, C25, N1A, C39, N1B, C3X, C3Z, C40, C3Y, C41, C42
 with sigma of 0.1
 C11, C43, C44, N1C, C46, N1D, C4A, C4C, C4D, C4B, C4E, C4F
 with sigma of 0.1
 C12, C36, C37, N1E, C45, N1F, C47, C4H, C4I, C4G, C4J, C4K
 with sigma of 0.1
 C4L, C4M, C4N, N1G, C4O, N1H, C4P, C4R, C4S, C4Q, C4T, C4U
 with sigma of 0.1
 C4V, C4W, C4X, N1I, C4Y, N1J, C4Z, C54, C55, C50, C57, C58
 with sigma of 0.1
 C27, C29, C33, N12, C34, N1K, C35, C53, C59, C52, C5A, C5B
 with sigma of 0.1
 C5C, C5D, C5E, N1L, C5F, N1M, C5G, C5I, C5J, C5H, C5K, C5L
 with sigma of 0.1
 C2, C17, C51, N1N, C5M, N1O, C5N, C5P, C5Q, C5O, C5R, C5S
 with sigma of 0.1
 C24, C5T, C5U, N1P, C5V, N1Q, C5W, C5Y, C5Z, C5X, C60, C61
 with sigma of 0.1
 C16, C23, C6C, N1T, C6D, N1U, C6E, C6G, C6H, C6F, C6I, C6J
 with sigma of 0.1
 C38, C6K, C6L, N1V, C6M, N1W, C6N, C6P, C6Q, C6O, C6R, C6S
 with sigma of 0.1
 C10, C31, C48, N1X, C49, N1Y, C56, C6U, C6V, C6T, C6W, C6X
 with sigma of 0.1
 C9, C6Y, C6Z, N1Z, C70, N20, C71, C73, C74, C72, C75, C76
 with sigma of 0.1
 C6, C20, C77, N21, C78, N22, C79, C7B, C7C, C7A, C7D, C7E
 with sigma of 0.1
5. Uiso/Uaniso restraints and constraints
C62 \\sim C63 \\sim C64 \\sim N1R \\sim C65 \\sim N1S \\sim C66 \\sim C68 \\sim
C69 \\sim C67 \\sim C6A \\sim C6B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C5 \\sim C18 \\sim C1A \\sim N5 \\sim C1B \\sim N7 \\sim C1C \\sim C1E \\sim
C1F \\sim C1D \\sim C1G \\sim C1H: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1I \\sim C1J \\sim C1K \\sim N1 \\sim C1L \\sim N2 \\sim C1M \\sim C1O \\sim
C1P \\sim C1N \\sim C1Q \\sim C1R: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C1 \\sim C1S \\sim C1T \\sim N3 \\sim C1U \\sim N4 \\sim C1V \\sim C1X \\sim
C1Y \\sim C1W \\sim C1Z \\sim C26: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C28 \\sim C2A \\sim C2B \\sim N6 \\sim C2C \\sim N8 \\sim C2D \\sim C2F \\sim
C2G \\sim C2E \\sim C2H \\sim C2I: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C21 \\sim C22 \\sim C2J \\sim N9 \\sim C2K \\sim N10 \\sim C2L \\sim C2N \\sim
C2O \\sim C2M \\sim C2P \\sim C2Q: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C3 \\sim C8 \\sim C13 \\sim N11 \\sim C2R \\sim N13 \\sim C2S \\sim C2U \\sim
C2V \\sim C2T \\sim C2W \\sim C2X: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C2Y \\sim C2Z \\sim C30 \\sim N14 \\sim C32 \\sim N15 \\sim C3A \\sim C3C \\sim
C3D \\sim C3B \\sim C3E \\sim C3F: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C4 \\sim C7 \\sim C3G \\sim N16 \\sim C3H \\sim N17 \\sim C3I \\sim C3K \\sim
C3L \\sim C3J \\sim C3M \\sim C3N: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C15 \\sim C3O \\sim C3P \\sim N18 \\sim C3Q \\sim N19 \\sim C3R \\sim C3T \\sim
C3U \\sim C3S \\sim C3V \\sim C3W: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C14 \\sim C19 \\sim C25 \\sim N1A \\sim C39 \\sim N1B \\sim C3X \\sim C3Z \\sim
C40 \\sim C3Y \\sim C41 \\sim C42: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C11 \\sim C43 \\sim C44 \\sim N1C \\sim C46 \\sim N1D \\sim C4A \\sim C4C \\sim
C4D \\sim C4B \\sim C4E \\sim C4F: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C12 \\sim C36 \\sim C37 \\sim N1E \\sim C45 \\sim N1F \\sim C47 \\sim C4H \\sim
C4I \\sim C4G \\sim C4J \\sim C4K: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C4L \\sim C4M \\sim C4N \\sim N1G \\sim C4O \\sim N1H \\sim C4P \\sim C4R \\sim
C4S \\sim C4Q \\sim C4T \\sim C4U: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C4V \\sim C4W \\sim C4X \\sim N1I \\sim C4Y \\sim N1J \\sim C4Z \\sim C54 \\sim
C55 \\sim C50 \\sim C57 \\sim C58: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C27 \\sim C29 \\sim C33 \\sim N12 \\sim C34 \\sim N1K \\sim C35 \\sim C53 \\sim
C59 \\sim C52 \\sim C5A \\sim C5B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C5C \\sim C5D \\sim C5E \\sim N1L \\sim C5F \\sim N1M \\sim C5G \\sim C5I \\sim
C5J \\sim C5H \\sim C5K \\sim C5L: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C2 \\sim C17 \\sim C51 \\sim N1N \\sim C5M \\sim N1O \\sim C5N \\sim C5P \\sim
C5Q \\sim C5O \\sim C5R \\sim C5S: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C24 \\sim C5T \\sim C5U \\sim N1P \\sim C5V \\sim N1Q \\sim C5W \\sim C5Y \\sim
C5Z \\sim C5X \\sim C60 \\sim C61: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C16 \\sim C23 \\sim C6C \\sim N1T \\sim C6D \\sim N1U \\sim C6E \\sim C6G \\sim
C6H \\sim C6F \\sim C6I \\sim C6J: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C38 \\sim C6K \\sim C6L \\sim N1V \\sim C6M \\sim N1W \\sim C6N \\sim C6P \\sim
C6Q \\sim C6O \\sim C6R \\sim C6S: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C10 \\sim C31 \\sim C48 \\sim N1X \\sim C49 \\sim N1Y \\sim C56 \\sim C6U \\sim
C6V \\sim C6T \\sim C6W \\sim C6X: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C9 \\sim C6Y \\sim C6Z \\sim N1Z \\sim C70 \\sim N20 \\sim C71 \\sim C73 \\sim
C74 \\sim C72 \\sim C75 \\sim C76: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C6 \\sim C20 \\sim C77 \\sim N21 \\sim C78 \\sim N22 \\sim C79 \\sim C7B \\sim
C7C \\sim C7A \\sim C7D \\sim C7E: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C7F \\sim F3 \\sim F4 \\sim F5 \\sim S6 \\sim O7 \\sim O8 \\sim O9: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7G \\sim F1 \\sim F2 \\sim F6 \\sim S1 \\sim O1 \\sim O2 \\sim O3: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7H \\sim F7 \\sim F8 \\sim F9 \\sim S2 \\sim O4 \\sim O5 \\sim O6: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7I \\sim F10 \\sim F11 \\sim F12 \\sim S3 \\sim O10 \\sim O11 \\sim O12:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7J \\sim F13 \\sim F14 \\sim F15 \\sim S4 \\sim O13 \\sim O14 \\sim O15:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7K \\sim F16 \\sim F17 \\sim F18 \\sim S5 \\sim O16 \\sim O17 \\sim O18:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7L \\sim F19 \\sim F1A \\sim F1B \\sim S7 \\sim O19 \\sim O1A \\sim O1B:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7M \\sim F1C \\sim F1D \\sim F1E \\sim S9 \\sim O1C \\sim O1D \\sim O1E:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7N \\sim F1F \\sim F1G \\sim F1H \\sim S8 \\sim O1F \\sim O1G \\sim O1H:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7O \\sim F1I \\sim F1J \\sim F1K \\sim S10 \\sim O1I \\sim O1J \\sim O1K:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7P \\sim F1L \\sim F1M \\sim F1N \\sim S11 \\sim O1L \\sim O1M \\sim O1N:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
C7R \\sim F1R \\sim F1S \\sim F1T \\sim S13 \\sim O1R \\sim O1S \\sim O1T:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
O1R \\sim C7R \\sim F1R \\sim F1S \\sim F1T \\sim S13 \\sim O1T \\sim O1S:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
6. Rigid body (RIGU) restrains
 C7F, F3, F4, F5, S6, O7, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7G, F1, F2, F6, S1, O1, O2, O3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7H, F7, F8, F9, S2, O4, O5, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7I, F10, F11, F12, S3, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7J, F13, F14, F15, S4, O13, O14, O15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7K, F16, F17, F18, S5, O16, O17, O18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7L, F19, F1A, F1B, S7, O19, O1A, O1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7M, F1C, F1D, F1E, S9, O1C, O1D, O1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7N, F1F, F1G, F1H, S8, O1F, O1G, O1H
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7O, F1I, F1J, F1K, S10, O1I, O1J, O1K
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7P, F1L, F1M, F1N, S11, O1L, O1M, O1N
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7R, F1R, F1S, F1T, S13, O1R, O1S, O1T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7.a Secondary CH2 refined with riding coordinates:
 C1H(H1HA,H1HB), C1R(H1RA,H1RB), C26(H26A,H26B), C2I(H2IA,H2IB), C2Q(H2QA,
 H2QB), C2X(H2XA,H2XB), C3F(H3FA,H3FB), C3N(H3NA,H3NB), C3W(H3WA,H3WB),
 C42(H42A,H42B), C4F(H4FA,H4FB), C4K(H4KA,H4KB), C4U(H4UA,H4UB), C58(H58A,H58B),
  C5B(H5BA,H5BB), C5L(H5LA,H5LB), C5S(H5SA,H5SB), C61(H61A,H61B), C6B(H6BA,
 H6BB), C6J(H6JA,H6JB), C6S(H6SA,H6SB), C6X(H6XA,H6XB), C76(H76A,H76B),
 C7E(H7EA,H7EB)
7.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), N5(H5), C1B(H1B), C1K(H1K), C1L(H1LA), N2(H2), C1T(H1T), C1U(H1U),
 N4(H4), C2B(H2B), C2C(H2C), N8(H8), C2J(H2J), N9(H9), C2K(H2K), C13(H13),
 C2R(H2R), N13(H13A), C30(H30), N14(H14), C32(H32), C3G(H3G), C3H(H3H),
 N17(H17), C3P(H3P), N18(H18), C3Q(H3Q), C25(H25), C39(H39), N1B(H1BA),
 C44(H44), N1C(H1C), C46(H46), C37(H37), C45(H45), N1F(H1F), C4N(H4N), N1G(H1G),
  C4O(H4O), C4X(H4X), C4Y(H4Y), N1J(H1J), C33(H33), N12(H12), C34(H34),
 C5E(H5E), N1L(H1L), C5F(H5F), C51(H51), N1N(H1N), C5M(H5M), C5U(H5U), C5V(H5V),
  N1Q(H1Q), C64(H64), C65(H65), N1S(H1S), C6C(H6C), N1T(H1TA), C6D(H6D),
 C6L(H6L), C6M(H6M), N1W(H1W), C48(H48), C49(H49), N1Y(H1Y), C6Z(H6Z), C70(H70),
  N20(H20), C77(H77), N21(H21), C78(H78)
7.c Idealised Me refined as rotating group:
 C1E(H1EA,H1EB,H1EC), C1F(H1FA,H1FB,H1FC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,
 H1PC), C1X(H1XA,H1XB,H1XC), C1Y(H1YA,H1YB,H1YC), C2F(H2FA,H2FB,H2FC), C2G(H2GA,
 H2GB,H2GC), C2N(H2NA,H2NB,H2NC), C2O(H2OA,H2OB,H2OC), C2U(H2UA,H2UB,H2UC),
 C2V(H2VA,H2VB,H2VC), C3C(H3CA,H3CB,H3CC), C3D(H3DA,H3DB,H3DC), C3K(H3KA,H3KB,
 H3KC), C3L(H3LA,H3LB,H3LC), C3T(H3TA,H3TB,H3TC), C3U(H3UA,H3UB,H3UC), C3Z(H3ZA,
 H3ZB,H3ZC), C40(H40A,H40B,H40C), C4C(H4CA,H4CB,H4CC), C4D(H4DA,H4DB,H4DC),
 C4H(H4HA,H4HB,H4HC), C4I(H4IA,H4IB,H4IC), C4R(H4RA,H4RB,H4RC), C4S(H4SA,H4SB,
 H4SC), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C53(H53A,H53B,H53C), C59(H59A,
 H59B,H59C), C5I(H5IA,H5IB,H5IC), C5J(H5JA,H5JB,H5JC), C5P(H5PA,H5PB,H5PC),
 C5Q(H5QA,H5QB,H5QC), C5Y(H5YA,H5YB,H5YC), C5Z(H5ZA,H5ZB,H5ZC), C68(H68A,H68B,
 H68C), C69(H69A,H69B,H69C), C6G(H6GA,H6GB,H6GC), C6H(H6HA,H6HB,H6HC), C6P(H6PA,
 H6PB,H6PC), C6Q(H6QA,H6QB,H6QC), C6U(H6UA,H6UB,H6UC), C6V(H6VA,H6VB,H6VC),
 C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C7B(H7BA,H7BB,H7BC), C7C(H7CA,H7CB,
 H7CC)
;
_shelx_res_checksum              42792
_shelx_fab_checksum              62995
_olex2_submission_special_instructions 'No special instructions were received'