Guilty and charged: a stable solution of the hexamethylbenzene radical cation as a ligand forming oxidising agent.
Schorpp, Marcel; Rein, Stephan; Weber, Stefan; Scherer, Harald; Krossing, Ingo; Chemical communications (Cambridge, England) 54 (2018) 10036–10039; doi:10.1039/c8cc04690e

data_7122031
_publ_section_title
;
 Guilty and charged: a stable solution of the hexamethylbenzene radical
 cation as a ligand forming oxidising agent.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10036
_journal_page_last               10039
_journal_paper_doi               10.1039/c8cc04690e
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C24 H36 Ag, Al C16 F36 O4'
_chemical_formula_sum            'C40 H36 Ag Al F36 O4'
_chemical_formula_weight         1399.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-06-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-23 deposited with the CCDC.
2018-07-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.7860(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.3404(15)
_cell_length_b                   20.5472(10)
_cell_length_c                   23.5734(15)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.41
_cell_volume                     10182.1(11)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.97
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            199622
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.897
_diffrn_reflns_theta_min         0.918
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.586
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1211 before and 0.0427 after correction. The Ratio of minimum to maximum transmission is 0.9333. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.826
_exptl_crystal_description       block
_exptl_crystal_F_000             5536
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.27
_refine_diff_density_max         4.318
_refine_diff_density_min         -2.164
_refine_diff_density_rms         0.126
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(2)
_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     3644
_refine_ls_number_reflns         48425
_refine_ls_number_restraints     77218
_refine_ls_restrained_S_all      0.792
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.080
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1353P)^2^+10.6197P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1860
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.946
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                39635
_reflns_number_total             48425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc04690e2.cif
_cod_data_source_block           P21m_a
_cod_depositor_comments
'Adding full bibliography for 7122030--7122033.cif.'
_cod_database_code               7122031
_shelx_shelxl_version_number     2018/1
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5121
 0.4879
2. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C1_31-C2_31 \\sim C1_31-C3_31 \\sim C1_31-C4_31
 C1_30-C2_30 \\sim C1_30-C3_30 \\sim C1_30-C4_30
 C1_13-C2_13 \\sim C1_13-C3_13 \\sim C1_13-C4_13
 C1_27-C2_27 \\sim C1_27-C3_27 \\sim C1_27-C4_27
 C1_25-C2_25 \\sim C1_25-C3_25 \\sim C1_25-C4_25
 C1_24-C2_24 \\sim C1_24-C3_24 \\sim C1_24-C4_24
 C1_20-C2_20 \\sim C1_20-C3_20 \\sim C1_20-C4_20
 C1_15-C2_15 \\sim C1_15-C3_15 \\sim C1_15-C4_15
 C1_12-C2_12 \\sim C1_12-C3_12 \\sim C1_12-C4_12
 C1_11-C2_11 \\sim C1_11-C3_11 \\sim C1_11-C4_11
 C1_21-C2_21 \\sim C1_21-C3_21 \\sim C1_21-C4_21
 C1_19-C2_19 \\sim C1_19-C3_19 \\sim C1_19-C4_19
 C1_26-C2_26 \\sim C1_26-C3_26 \\sim C1_26-C4_26
 C1_23-C2_23 \\sim C1_23-C3_23 \\sim C1_23-C4_23
 C1_22-C2_22 \\sim C1_22-C3_22 \\sim C1_22-C4_22
 C1_14-C2_14 \\sim C1_14-C3_14 \\sim C1_14-C4_14
 C1_16-C2_16 \\sim C1_16-C3_16 \\sim C1_16-C4_16
 C1_10-C2_10 \\sim C1_10-C3_10 \\sim C1_10-C4_10
 C1_9-C2_9 \\sim C1_9-C3_9 \\sim C1_9-C4_9
 C1_18-C2_18 \\sim C1_18-C3_18 \\sim C1_18-C4_18
 C1_17-C2_17 \\sim C1_17-C3_17 \\sim C1_17-C4_17
 with sigma of 0.02
 F1_31-C2_31 \\sim F2_31-C2_31 \\sim F3_31-C2_31 \\sim F4_31-C3_31 \\sim
F5_31-C3_31 \\sim F6_31-
 C3_31 \\sim F7_31-C4_31 \\sim F8_31-C4_31 \\sim F9_31-C4_31
 F1_30-C2_30 \\sim F2_30-C2_30 \\sim F3_30-C2_30 \\sim F4_30-C3_30 \\sim
F5_30-C3_30 \\sim F6_30-
 C3_30 \\sim F7_30-C4_30 \\sim F8_30-C4_30 \\sim F9_30-C4_30
 F1_13-C2_13 \\sim F2_13-C2_13 \\sim F3_13-C2_13 \\sim F4_13-C3_13 \\sim
F5_13-C3_13 \\sim F6_13-
 C3_13 \\sim F7_13-C4_13 \\sim F8_13-C4_13 \\sim F9_13-C4_13
 F1_27-C2_27 \\sim F2_27-C2_27 \\sim F3_27-C2_27 \\sim F4_27-C3_27 \\sim
F5_27-C3_27 \\sim F6_27-
 C3_27 \\sim F7_27-C4_27 \\sim F8_27-C4_27 \\sim F9_27-C4_27
 F1_25-C2_25 \\sim F2_25-C2_25 \\sim F3_25-C2_25 \\sim F4_25-C3_25 \\sim
F5_25-C3_25 \\sim F6_25-
 C3_25 \\sim F7_25-C4_25 \\sim F8_25-C4_25 \\sim F9_25-C4_25
 F1_24-C2_24 \\sim F2_24-C2_24 \\sim F3_24-C2_24 \\sim F4_24-C3_24 \\sim
F5_24-C3_24 \\sim F6_24-
 C3_24 \\sim F7_24-C4_24 \\sim F8_24-C4_24 \\sim F9_24-C4_24
 F1_20-C2_20 \\sim F2_20-C2_20 \\sim F3_20-C2_20 \\sim F4_20-C3_20 \\sim
F5_20-C3_20 \\sim F6_20-
 C3_20 \\sim F7_20-C4_20 \\sim F8_20-C4_20 \\sim F9_20-C4_20
 F1_15-C2_15 \\sim F2_15-C2_15 \\sim F3_15-C2_15 \\sim F4_15-C3_15 \\sim
F5_15-C3_15 \\sim F6_15-
 C3_15 \\sim F7_15-C4_15 \\sim F8_15-C4_15 \\sim F9_15-C4_15
 F1_12-C2_12 \\sim F2_12-C2_12 \\sim F3_12-C2_12 \\sim F4_12-C3_12 \\sim
F5_12-C3_12 \\sim F6_12-
 C3_12 \\sim F7_12-C4_12 \\sim F8_12-C4_12 \\sim F9_12-C4_12
 F1_11-C2_11 \\sim F2_11-C2_11 \\sim F3_11-C2_11 \\sim F4_11-C3_11 \\sim
F5_11-C3_11 \\sim F6_11-
 C3_11 \\sim F7_11-C4_11 \\sim F8_11-C4_11 \\sim F9_11-C4_11
 F1_21-C2_21 \\sim F2_21-C2_21 \\sim F3_21-C2_21 \\sim F4_21-C3_21 \\sim
F5_21-C3_21 \\sim F6_21-
 C3_21 \\sim F7_21-C4_21 \\sim F8_21-C4_21 \\sim F9_21-C4_21
 F1_19-C2_19 \\sim F2_19-C2_19 \\sim F3_19-C2_19 \\sim F4_19-C3_19 \\sim
F5_19-C3_19 \\sim F6_19-
 C3_19 \\sim F7_19-C4_19 \\sim F8_19-C4_19 \\sim F9_19-C4_19
 F1_26-C2_26 \\sim F2_26-C2_26 \\sim F3_26-C2_26 \\sim F4_26-C3_26 \\sim
F5_26-C3_26 \\sim F6_26-
 C3_26 \\sim F7_26-C4_26 \\sim F8_26-C4_26 \\sim F9_26-C4_26
 F1_23-C2_23 \\sim F2_23-C2_23 \\sim F3_23-C2_23 \\sim F4_23-C3_23 \\sim
F5_23-C3_23 \\sim F6_23-
 C3_23 \\sim F7_23-C4_23 \\sim F8_23-C4_23 \\sim F9_23-C4_23
 F1_22-C2_22 \\sim F2_22-C2_22 \\sim F3_22-C2_22 \\sim F4_22-C3_22 \\sim
F5_22-C3_22 \\sim F6_22-
 C3_22 \\sim F7_22-C4_22 \\sim F8_22-C4_22 \\sim F9_22-C4_22
 F1_14-C2_14 \\sim F2_14-C2_14 \\sim F3_14-C2_14 \\sim F4_14-C3_14 \\sim
F5_14-C3_14 \\sim F6_14-
 C3_14 \\sim F7_14-C4_14 \\sim F8_14-C4_14 \\sim F9_14-C4_14
 F1_16-C2_16 \\sim F2_16-C2_16 \\sim F3_16-C2_16 \\sim F4_16-C3_16 \\sim
F5_16-C3_16 \\sim F6_16-
 C3_16 \\sim F7_16-C4_16 \\sim F8_16-C4_16 \\sim F9_16-C4_16
 F1_10-C2_10 \\sim F2_10-C2_10 \\sim F3_10-C2_10 \\sim F4_10-C3_10 \\sim
F5_10-C3_10 \\sim F6_10-
 C3_10 \\sim F7_10-C4_10 \\sim F8_10-C4_10 \\sim F9_10-C4_10
 F1_9-C2_9 \\sim F2_9-C2_9 \\sim F3_9-C2_9 \\sim F4_9-C3_9 \\sim F5_9-C3_9
\\sim F6_9-C3_9 \\sim F7_9-
 C4_9 \\sim F8_9-C4_9 \\sim F9_9-C4_9
 F1_18-C2_18 \\sim F2_18-C2_18 \\sim F3_18-C2_18 \\sim F4_18-C3_18 \\sim
F5_18-C3_18 \\sim F6_18-
 C3_18 \\sim F7_18-C4_18 \\sim F8_18-C4_18 \\sim F9_18-C4_18
 F1_17-C2_17 \\sim F2_17-C2_17 \\sim F3_17-C2_17 \\sim F4_17-C3_17 \\sim
F5_17-C3_17 \\sim F6_17-
 C3_17 \\sim F7_17-C4_17 \\sim F8_17-C4_17 \\sim F9_17-C4_17
 with sigma of 0.02
 C2_31-C3_31 \\sim C3_31-C4_31 \\sim C2_31-C4_31
 C2_30-C3_30 \\sim C3_30-C4_30 \\sim C2_30-C4_30
 C2_13-C3_13 \\sim C3_13-C4_13 \\sim C2_13-C4_13
 C2_27-C3_27 \\sim C3_27-C4_27 \\sim C2_27-C4_27
 C2_25-C3_25 \\sim C3_25-C4_25 \\sim C2_25-C4_25
 C2_24-C3_24 \\sim C3_24-C4_24 \\sim C2_24-C4_24
 C2_20-C3_20 \\sim C3_20-C4_20 \\sim C2_20-C4_20
 C2_15-C3_15 \\sim C3_15-C4_15 \\sim C2_15-C4_15
 C2_12-C3_12 \\sim C3_12-C4_12 \\sim C2_12-C4_12
 C2_11-C3_11 \\sim C3_11-C4_11 \\sim C2_11-C4_11
 C2_21-C3_21 \\sim C3_21-C4_21 \\sim C2_21-C4_21
 C2_19-C3_19 \\sim C3_19-C4_19 \\sim C2_19-C4_19
 C2_26-C3_26 \\sim C3_26-C4_26 \\sim C2_26-C4_26
 C2_23-C3_23 \\sim C3_23-C4_23 \\sim C2_23-C4_23
 C2_22-C3_22 \\sim C3_22-C4_22 \\sim C2_22-C4_22
 C2_14-C3_14 \\sim C3_14-C4_14 \\sim C2_14-C4_14
 C2_16-C3_16 \\sim C3_16-C4_16 \\sim C2_16-C4_16
 C2_10-C3_10 \\sim C3_10-C4_10 \\sim C2_10-C4_10
 C2_9-C3_9 \\sim C3_9-C4_9 \\sim C2_9-C4_9
 C2_18-C3_18 \\sim C3_18-C4_18 \\sim C2_18-C4_18
 C2_17-C3_17 \\sim C3_17-C4_17 \\sim C2_17-C4_17
 with sigma of 0.04
 O1_31-C2_31 \\sim O1_31-C3_31 \\sim O1_31-C4_31
 O1_30-C2_30 \\sim O1_30-C3_30 \\sim O1_30-C4_30
 O1_13-C2_13 \\sim O1_13-C3_13 \\sim O1_13-C4_13
 O1_27-C2_27 \\sim O1_27-C3_27 \\sim O1_27-C4_27
 O1_25-C2_25 \\sim O1_25-C3_25 \\sim O1_25-C4_25
 O1_24-C2_24 \\sim O1_24-C3_24 \\sim O1_24-C4_24
 O1_20-C2_20 \\sim O1_20-C3_20 \\sim O1_20-C4_20
 O1_15-C2_15 \\sim O1_15-C3_15 \\sim O1_15-C4_15
 O1_12-C2_12 \\sim O1_12-C3_12 \\sim O1_12-C4_12
 O1_11-C2_11 \\sim O1_11-C3_11 \\sim O1_11-C4_11
 O1_21-C2_21 \\sim O1_21-C3_21 \\sim O1_21-C4_21
 O1_19-C2_19 \\sim O1_19-C3_19 \\sim O1_19-C4_19
 O1_26-C2_26 \\sim O1_26-C3_26 \\sim O1_26-C4_26
 O1_23-C2_23 \\sim O1_23-C3_23 \\sim O1_23-C4_23
 O1_22-C2_22 \\sim O1_22-C3_22 \\sim O1_22-C4_22
 O1_14-C2_14 \\sim O1_14-C3_14 \\sim O1_14-C4_14
 O1_16-C2_16 \\sim O1_16-C3_16 \\sim O1_16-C4_16
 O1_10-C2_10 \\sim O1_10-C3_10 \\sim O1_10-C4_10
 O1_9-C2_9 \\sim O1_9-C3_9 \\sim O1_9-C4_9
 O1_18-C2_18 \\sim O1_18-C3_18 \\sim O1_18-C4_18
 O1_17-C2_17 \\sim O1_17-C3_17 \\sim O1_17-C4_17
 with sigma of 0.04
 F1_31-F2_31 \\sim F2_31-F3_31 \\sim F3_31-F1_31 \\sim F4_31-F5_31 \\sim
F5_31-F6_31 \\sim F6_31-
 F4_31 \\sim F7_31-F8_31 \\sim F8_31-F9_31 \\sim F9_31-F7_31
 F1_30-F2_30 \\sim F2_30-F3_30 \\sim F3_30-F1_30 \\sim F4_30-F5_30 \\sim
F5_30-F6_30 \\sim F6_30-
 F4_30 \\sim F7_30-F8_30 \\sim F8_30-F9_30 \\sim F9_30-F7_30
 F1_13-F2_13 \\sim F2_13-F3_13 \\sim F3_13-F1_13 \\sim F4_13-F5_13 \\sim
F5_13-F6_13 \\sim F6_13-
 F4_13 \\sim F7_13-F8_13 \\sim F8_13-F9_13 \\sim F9_13-F7_13
 F1_27-F2_27 \\sim F2_27-F3_27 \\sim F3_27-F1_27 \\sim F4_27-F5_27 \\sim
F5_27-F6_27 \\sim F6_27-
 F4_27 \\sim F7_27-F8_27 \\sim F8_27-F9_27 \\sim F9_27-F7_27
 F1_25-F2_25 \\sim F2_25-F3_25 \\sim F3_25-F1_25 \\sim F4_25-F5_25 \\sim
F5_25-F6_25 \\sim F6_25-
 F4_25 \\sim F7_25-F8_25 \\sim F8_25-F9_25 \\sim F9_25-F7_25
 F1_24-F2_24 \\sim F2_24-F3_24 \\sim F3_24-F1_24 \\sim F4_24-F5_24 \\sim
F5_24-F6_24 \\sim F6_24-
 F4_24 \\sim F7_24-F8_24 \\sim F8_24-F9_24 \\sim F9_24-F7_24
 F1_20-F2_20 \\sim F2_20-F3_20 \\sim F3_20-F1_20 \\sim F4_20-F5_20 \\sim
F5_20-F6_20 \\sim F6_20-
 F4_20 \\sim F7_20-F8_20 \\sim F8_20-F9_20 \\sim F9_20-F7_20
 F1_15-F2_15 \\sim F2_15-F3_15 \\sim F3_15-F1_15 \\sim F4_15-F5_15 \\sim
F5_15-F6_15 \\sim F6_15-
 F4_15 \\sim F7_15-F8_15 \\sim F8_15-F9_15 \\sim F9_15-F7_15
 F1_12-F2_12 \\sim F2_12-F3_12 \\sim F3_12-F1_12 \\sim F4_12-F5_12 \\sim
F5_12-F6_12 \\sim F6_12-
 F4_12 \\sim F7_12-F8_12 \\sim F8_12-F9_12 \\sim F9_12-F7_12
 F1_11-F2_11 \\sim F2_11-F3_11 \\sim F3_11-F1_11 \\sim F4_11-F5_11 \\sim
F5_11-F6_11 \\sim F6_11-
 F4_11 \\sim F7_11-F8_11 \\sim F8_11-F9_11 \\sim F9_11-F7_11
 F1_21-F2_21 \\sim F2_21-F3_21 \\sim F3_21-F1_21 \\sim F4_21-F5_21 \\sim
F5_21-F6_21 \\sim F6_21-
 F4_21 \\sim F7_21-F8_21 \\sim F8_21-F9_21 \\sim F9_21-F7_21
 F1_19-F2_19 \\sim F2_19-F3_19 \\sim F3_19-F1_19 \\sim F4_19-F5_19 \\sim
F5_19-F6_19 \\sim F6_19-
 F4_19 \\sim F7_19-F8_19 \\sim F8_19-F9_19 \\sim F9_19-F7_19
 F1_26-F2_26 \\sim F2_26-F3_26 \\sim F3_26-F1_26 \\sim F4_26-F5_26 \\sim
F5_26-F6_26 \\sim F6_26-
 F4_26 \\sim F7_26-F8_26 \\sim F8_26-F9_26 \\sim F9_26-F7_26
 F1_23-F2_23 \\sim F2_23-F3_23 \\sim F3_23-F1_23 \\sim F4_23-F5_23 \\sim
F5_23-F6_23 \\sim F6_23-
 F4_23 \\sim F7_23-F8_23 \\sim F8_23-F9_23 \\sim F9_23-F7_23
 F1_22-F2_22 \\sim F2_22-F3_22 \\sim F3_22-F1_22 \\sim F4_22-F5_22 \\sim
F5_22-F6_22 \\sim F6_22-
 F4_22 \\sim F7_22-F8_22 \\sim F8_22-F9_22 \\sim F9_22-F7_22
 F1_14-F2_14 \\sim F2_14-F3_14 \\sim F3_14-F1_14 \\sim F4_14-F5_14 \\sim
F5_14-F6_14 \\sim F6_14-
 F4_14 \\sim F7_14-F8_14 \\sim F8_14-F9_14 \\sim F9_14-F7_14
 F1_16-F2_16 \\sim F2_16-F3_16 \\sim F3_16-F1_16 \\sim F4_16-F5_16 \\sim
F5_16-F6_16 \\sim F6_16-
 F4_16 \\sim F7_16-F8_16 \\sim F8_16-F9_16 \\sim F9_16-F7_16
 F1_10-F2_10 \\sim F2_10-F3_10 \\sim F3_10-F1_10 \\sim F4_10-F5_10 \\sim
F5_10-F6_10 \\sim F6_10-
 F4_10 \\sim F7_10-F8_10 \\sim F8_10-F9_10 \\sim F9_10-F7_10
 F1_9-F2_9 \\sim F2_9-F3_9 \\sim F3_9-F1_9 \\sim F4_9-F5_9 \\sim F5_9-F6_9
\\sim F6_9-F4_9 \\sim F7_9-
 F8_9 \\sim F8_9-F9_9 \\sim F9_9-F7_9
 F1_18-F2_18 \\sim F2_18-F3_18 \\sim F3_18-F1_18 \\sim F4_18-F5_18 \\sim
F5_18-F6_18 \\sim F6_18-
 F4_18 \\sim F7_18-F8_18 \\sim F8_18-F9_18 \\sim F9_18-F7_18
 F1_17-F2_17 \\sim F2_17-F3_17 \\sim F3_17-F1_17 \\sim F4_17-F5_17 \\sim
F5_17-F6_17 \\sim F6_17-
 F4_17 \\sim F7_17-F8_17 \\sim F8_17-F9_17 \\sim F9_17-F7_17
 with sigma of 0.04
 O1_31-C1_31
 O1_30-C1_30
 O1_13-C1_13
 O1_27-C1_27
 O1_25-C1_25
 O1_24-C1_24
 O1_20-C1_20
 O1_15-C1_15
 O1_12-C1_12
 O1_11-C1_11
 O1_21-C1_21
 O1_19-C1_19
 O1_26-C1_26
 O1_23-C1_23
 O1_22-C1_22
 O1_14-C1_14
 O1_16-C1_16
 O1_10-C1_10
 O1_9-C1_9
 O1_18-C1_18
 O1_17-C1_17
 with sigma of 0.02
 F1_31-C1_31 \\sim F2_31-C1_31 \\sim F3_31-C1_31 \\sim F4_31-C1_31 \\sim
F5_31-C1_31 \\sim F6_31-
 C1_31 \\sim F7_31-C1_31 \\sim F8_31-C1_31 \\sim F9_31-C1_31
 F1_30-C1_30 \\sim F2_30-C1_30 \\sim F3_30-C1_30 \\sim F4_30-C1_30 \\sim
F5_30-C1_30 \\sim F6_30-
 C1_30 \\sim F7_30-C1_30 \\sim F8_30-C1_30 \\sim F9_30-C1_30
 F1_13-C1_13 \\sim F2_13-C1_13 \\sim F3_13-C1_13 \\sim F4_13-C1_13 \\sim
F5_13-C1_13 \\sim F6_13-
 C1_13 \\sim F7_13-C1_13 \\sim F8_13-C1_13 \\sim F9_13-C1_13
 F1_27-C1_27 \\sim F2_27-C1_27 \\sim F3_27-C1_27 \\sim F4_27-C1_27 \\sim
F5_27-C1_27 \\sim F6_27-
 C1_27 \\sim F7_27-C1_27 \\sim F8_27-C1_27 \\sim F9_27-C1_27
 F1_25-C1_25 \\sim F2_25-C1_25 \\sim F3_25-C1_25 \\sim F4_25-C1_25 \\sim
F5_25-C1_25 \\sim F6_25-
 C1_25 \\sim F7_25-C1_25 \\sim F8_25-C1_25 \\sim F9_25-C1_25
 F1_24-C1_24 \\sim F2_24-C1_24 \\sim F3_24-C1_24 \\sim F4_24-C1_24 \\sim
F5_24-C1_24 \\sim F6_24-
 C1_24 \\sim F7_24-C1_24 \\sim F8_24-C1_24 \\sim F9_24-C1_24
 F1_20-C1_20 \\sim F2_20-C1_20 \\sim F3_20-C1_20 \\sim F4_20-C1_20 \\sim
F5_20-C1_20 \\sim F6_20-
 C1_20 \\sim F7_20-C1_20 \\sim F8_20-C1_20 \\sim F9_20-C1_20
 F1_15-C1_15 \\sim F2_15-C1_15 \\sim F3_15-C1_15 \\sim F4_15-C1_15 \\sim
F5_15-C1_15 \\sim F6_15-
 C1_15 \\sim F7_15-C1_15 \\sim F8_15-C1_15 \\sim F9_15-C1_15
 F1_12-C1_12 \\sim F2_12-C1_12 \\sim F3_12-C1_12 \\sim F4_12-C1_12 \\sim
F5_12-C1_12 \\sim F6_12-
 C1_12 \\sim F7_12-C1_12 \\sim F8_12-C1_12 \\sim F9_12-C1_12
 F1_11-C1_11 \\sim F2_11-C1_11 \\sim F3_11-C1_11 \\sim F4_11-C1_11 \\sim
F5_11-C1_11 \\sim F6_11-
 C1_11 \\sim F7_11-C1_11 \\sim F8_11-C1_11 \\sim F9_11-C1_11
 F1_21-C1_21 \\sim F2_21-C1_21 \\sim F3_21-C1_21 \\sim F4_21-C1_21 \\sim
F5_21-C1_21 \\sim F6_21-
 C1_21 \\sim F7_21-C1_21 \\sim F8_21-C1_21 \\sim F9_21-C1_21
 F1_19-C1_19 \\sim F2_19-C1_19 \\sim F3_19-C1_19 \\sim F4_19-C1_19 \\sim
F5_19-C1_19 \\sim F6_19-
 C1_19 \\sim F7_19-C1_19 \\sim F8_19-C1_19 \\sim F9_19-C1_19
 F1_26-C1_26 \\sim F2_26-C1_26 \\sim F3_26-C1_26 \\sim F4_26-C1_26 \\sim
F5_26-C1_26 \\sim F6_26-
 C1_26 \\sim F7_26-C1_26 \\sim F8_26-C1_26 \\sim F9_26-C1_26
 F1_23-C1_23 \\sim F2_23-C1_23 \\sim F3_23-C1_23 \\sim F4_23-C1_23 \\sim
F5_23-C1_23 \\sim F6_23-
 C1_23 \\sim F7_23-C1_23 \\sim F8_23-C1_23 \\sim F9_23-C1_23
 F1_22-C1_22 \\sim F2_22-C1_22 \\sim F3_22-C1_22 \\sim F4_22-C1_22 \\sim
F5_22-C1_22 \\sim F6_22-
 C1_22 \\sim F7_22-C1_22 \\sim F8_22-C1_22 \\sim F9_22-C1_22
 F1_14-C1_14 \\sim F2_14-C1_14 \\sim F3_14-C1_14 \\sim F4_14-C1_14 \\sim
F5_14-C1_14 \\sim F6_14-
 C1_14 \\sim F7_14-C1_14 \\sim F8_14-C1_14 \\sim F9_14-C1_14
 F1_16-C1_16 \\sim F2_16-C1_16 \\sim F3_16-C1_16 \\sim F4_16-C1_16 \\sim
F5_16-C1_16 \\sim F6_16-
 C1_16 \\sim F7_16-C1_16 \\sim F8_16-C1_16 \\sim F9_16-C1_16
 F1_10-C1_10 \\sim F2_10-C1_10 \\sim F3_10-C1_10 \\sim F4_10-C1_10 \\sim
F5_10-C1_10 \\sim F6_10-
 C1_10 \\sim F7_10-C1_10 \\sim F8_10-C1_10 \\sim F9_10-C1_10
 F1_9-C1_9 \\sim F2_9-C1_9 \\sim F3_9-C1_9 \\sim F4_9-C1_9 \\sim F5_9-C1_9
\\sim F6_9-C1_9 \\sim F7_9-
 C1_9 \\sim F8_9-C1_9 \\sim F9_9-C1_9
 F1_18-C1_18 \\sim F2_18-C1_18 \\sim F3_18-C1_18 \\sim F4_18-C1_18 \\sim
F5_18-C1_18 \\sim F6_18-
 C1_18 \\sim F7_18-C1_18 \\sim F8_18-C1_18 \\sim F9_18-C1_18
 F1_17-C1_17 \\sim F2_17-C1_17 \\sim F3_17-C1_17 \\sim F4_17-C1_17 \\sim
F5_17-C1_17 \\sim F6_17-
 C1_17 \\sim F7_17-C1_17 \\sim F8_17-C1_17 \\sim F9_17-C1_17
 with sigma of 0.1
 Al4-O1_23 \\sim Al4-O1_30 \\sim Al4-O1_22 \\sim Al4-O1_26 \\sim Al4-O1_27
\\sim Al4-O1_25 \\sim Al4-
 O1_24 \\sim Al4-O1_22 \\sim Al4-O1_23 \\sim Al4-O1_26
 with sigma of 0.02
 Al1-O1_12 \\sim Al1-O1_13 \\sim Al1-O1_9 \\sim Al1-O1_31 \\sim Al1-O1_11 \\sim
Al1-O1_10 \\sim Al1-
 O1_31 \\sim Al1-O1_11 \\sim Al1-O1_12 \\sim Al1-O1_9
 with sigma of 0.02
 C1_28-C7_28 \\sim C2_28-C8_28 \\sim C3_28-C9_28 \\sim C4_28-C10_28 \\sim
C5_28-C11_28 \\sim C6_28-
 C12_28
 C1_1-C7_1 \\sim C2_1-C8_1 \\sim C3_1-C9_1 \\sim C4_1-C10_1 \\sim C5_1-C11_1
\\sim C6_1-C12_1
 C1_2-C7_2 \\sim C2_2-C8_2 \\sim C3_2-C9_2 \\sim C4_2-C10_2 \\sim C5_2-C11_2
\\sim C6_2-C12_2
 C1_3-C7_3 \\sim C2_3-C8_3 \\sim C3_3-C9_3 \\sim C4_3-C10_3 \\sim C5_3-C11_3
\\sim C6_3-C12_3
 C1_4-C7_4 \\sim C2_4-C8_4 \\sim C3_4-C9_4 \\sim C4_4-C10_4 \\sim C5_4-C11_4
\\sim C6_4-C12_4
 C1_5-C7_5 \\sim C2_5-C8_5 \\sim C3_5-C9_5 \\sim C4_5-C10_5 \\sim C5_5-C11_5
\\sim C6_5-C12_5
 C1_6-C7_6 \\sim C2_6-C8_6 \\sim C3_6-C9_6 \\sim C4_6-C10_6 \\sim C5_6-C11_6
\\sim C6_6-C12_6
 C1_8-C7_8 \\sim C2_8-C8_8 \\sim C3_8-C9_8 \\sim C4_8-C10_8 \\sim C5_8-C11_8
\\sim C6_8-C12_8
 C1_7-C7_7 \\sim C2_7-C8_7 \\sim C3_7-C9_7 \\sim C4_7-C10_7 \\sim C5_7-C11_7
\\sim C6_7-C12_7
 with sigma of 0.02
 C1_28-C2_28 \\sim C2_28-C3_28 \\sim C3_28-C4_28 \\sim C4_28-C5_28 \\sim
C5_28-C6_28 \\sim C6_28-
 C1_28
 C1_1-C2_1 \\sim C2_1-C3_1 \\sim C3_1-C4_1 \\sim C4_1-C5_1 \\sim C5_1-C6_1
\\sim C6_1-C1_1
 C1_2-C2_2 \\sim C2_2-C3_2 \\sim C3_2-C4_2 \\sim C4_2-C5_2 \\sim C5_2-C6_2
\\sim C6_2-C1_2
 C1_3-C2_3 \\sim C2_3-C3_3 \\sim C3_3-C4_3 \\sim C4_3-C5_3 \\sim C5_3-C6_3
\\sim C6_3-C1_3
 C1_4-C2_4 \\sim C2_4-C3_4 \\sim C3_4-C4_4 \\sim C4_4-C5_4 \\sim C5_4-C6_4
\\sim C6_4-C1_4
 C1_5-C2_5 \\sim C2_5-C3_5 \\sim C3_5-C4_5 \\sim C4_5-C5_5 \\sim C5_5-C6_5
\\sim C6_5-C1_5
 C1_6-C2_6 \\sim C2_6-C3_6 \\sim C3_6-C4_6 \\sim C4_6-C5_6 \\sim C5_6-C6_6
\\sim C6_6-C1_6
 C1_8-C2_8 \\sim C2_8-C3_8 \\sim C3_8-C4_8 \\sim C4_8-C5_8 \\sim C5_8-C6_8
\\sim C6_8-C1_8
 C1_7-C2_7 \\sim C2_7-C3_7 \\sim C3_7-C4_7 \\sim C4_7-C5_7 \\sim C5_7-C6_7
\\sim C6_7-C1_7
 with sigma of 0.02
 C1_28-C3_28 \\sim C1_28-C5_28 \\sim C3_28-C5_28 \\sim C4_28-C2_28 \\sim
C4_28-C6_28 \\sim C2_28-
 C6_28
 C1_1-C3_1 \\sim C1_1-C5_1 \\sim C3_1-C5_1 \\sim C4_1-C2_1 \\sim C4_1-C6_1
\\sim C2_1-C6_1
 C1_2-C3_2 \\sim C1_2-C5_2 \\sim C3_2-C5_2 \\sim C4_2-C2_2 \\sim C4_2-C6_2
\\sim C2_2-C6_2
 C1_3-C3_3 \\sim C1_3-C5_3 \\sim C3_3-C5_3 \\sim C4_3-C2_3 \\sim C4_3-C6_3
\\sim C2_3-C6_3
 C1_4-C3_4 \\sim C1_4-C5_4 \\sim C3_4-C5_4 \\sim C4_4-C2_4 \\sim C4_4-C6_4
\\sim C2_4-C6_4
 C1_5-C3_5 \\sim C1_5-C5_5 \\sim C3_5-C5_5 \\sim C4_5-C2_5 \\sim C4_5-C6_5
\\sim C2_5-C6_5
 C1_6-C3_6 \\sim C1_6-C5_6 \\sim C3_6-C5_6 \\sim C4_6-C2_6 \\sim C4_6-C6_6
\\sim C2_6-C6_6
 C1_8-C3_8 \\sim C1_8-C5_8 \\sim C3_8-C5_8 \\sim C4_8-C2_8 \\sim C4_8-C6_8
\\sim C2_8-C6_8
 C1_7-C3_7 \\sim C1_7-C5_7 \\sim C3_7-C5_7 \\sim C4_7-C2_7 \\sim C4_7-C6_7
\\sim C2_7-C6_7
 with sigma of 0.04
 C7_28-C2_28 \\sim C7_28-C6_28 \\sim C8_28-C3_28 \\sim C8_28-C1_28 \\sim
C9_28-C2_28 \\sim C9_28-
 C4_28 \\sim C10_28-C3_28 \\sim C10_28-C5_28 \\sim C11_28-C4_28 \\sim
C11_28-C6_28 \\sim C12_28-
 C5_28 \\sim C12_28-C1_28
 C7_1-C2_1 \\sim C7_1-C6_1 \\sim C8_1-C3_1 \\sim C8_1-C1_1 \\sim C9_1-C2_1
\\sim C9_1-C4_1 \\sim C10_1-
 C3_1 \\sim C10_1-C5_1 \\sim C11_1-C4_1 \\sim C11_1-C6_1 \\sim C12_1-C5_1 \\sim
C12_1-C1_1
 C7_2-C2_2 \\sim C7_2-C6_2 \\sim C8_2-C3_2 \\sim C8_2-C1_2 \\sim C9_2-C2_2
\\sim C9_2-C4_2 \\sim C10_2-
 C3_2 \\sim C10_2-C5_2 \\sim C11_2-C4_2 \\sim C11_2-C6_2 \\sim C12_2-C5_2 \\sim
C12_2-C1_2
 C7_3-C2_3 \\sim C7_3-C6_3 \\sim C8_3-C3_3 \\sim C8_3-C1_3 \\sim C9_3-C2_3
\\sim C9_3-C4_3 \\sim C10_3-
 C3_3 \\sim C10_3-C5_3 \\sim C11_3-C4_3 \\sim C11_3-C6_3 \\sim C12_3-C5_3 \\sim
C12_3-C1_3
 C7_4-C2_4 \\sim C7_4-C6_4 \\sim C8_4-C3_4 \\sim C8_4-C1_4 \\sim C9_4-C2_4
\\sim C9_4-C4_4 \\sim C10_4-
 C3_4 \\sim C10_4-C5_4 \\sim C11_4-C4_4 \\sim C11_4-C6_4 \\sim C12_4-C5_4 \\sim
C12_4-C1_4
 C7_5-C2_5 \\sim C7_5-C6_5 \\sim C8_5-C3_5 \\sim C8_5-C1_5 \\sim C9_5-C2_5
\\sim C9_5-C4_5 \\sim C10_5-
 C3_5 \\sim C10_5-C5_5 \\sim C11_5-C4_5 \\sim C11_5-C6_5 \\sim C12_5-C5_5 \\sim
C12_5-C1_5
 C7_6-C2_6 \\sim C7_6-C6_6 \\sim C8_6-C3_6 \\sim C8_6-C1_6 \\sim C9_6-C2_6
\\sim C9_6-C4_6 \\sim C10_6-
 C3_6 \\sim C10_6-C5_6 \\sim C11_6-C4_6 \\sim C11_6-C6_6 \\sim C12_6-C5_6 \\sim
C12_6-C1_6
 C7_8-C2_8 \\sim C7_8-C6_8 \\sim C8_8-C3_8 \\sim C8_8-C1_8 \\sim C9_8-C2_8
\\sim C9_8-C4_8 \\sim C10_8-
 C3_8 \\sim C10_8-C5_8 \\sim C11_8-C4_8 \\sim C11_8-C6_8 \\sim C12_8-C5_8 \\sim
C12_8-C1_8
 C7_7-C2_7 \\sim C7_7-C6_7 \\sim C8_7-C3_7 \\sim C8_7-C1_7 \\sim C9_7-C2_7
\\sim C9_7-C4_7 \\sim C10_7-
 C3_7 \\sim C10_7-C5_7 \\sim C11_7-C4_7 \\sim C11_7-C6_7 \\sim C12_7-C5_7 \\sim
C12_7-C1_7
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
O1_31 \\sim C1_31 \\sim C2_31 \\sim F1_31 \\sim F2_31 \\sim F3_31 \\sim C3_31
\\sim F4_31 \\sim F5_31 \\sim F6_31 \\sim C4_31 \\sim F7_31 \\sim F8_31 \\sim
F9_31 \\sim O1_30 \\sim C1_30 \\sim C2_30 \\sim F1_30 \\sim F2_30 \\sim F3_30
\\sim C3_30 \\sim F4_30 \\sim F5_30 \\sim F6_30 \\sim C4_30 \\sim F7_30 \\sim
F8_30 \\sim F9_30 \\sim O1_13 \\sim C1_13 \\sim C2_13 \\sim F1_13 \\sim F2_13
\\sim F3_13 \\sim C3_13 \\sim F4_13 \\sim F5_13 \\sim F6_13 \\sim C4_13 \\sim
F7_13 \\sim F8_13 \\sim F9_13 \\sim O1_27 \\sim C1_27 \\sim C2_27 \\sim F1_27
\\sim F2_27 \\sim F3_27 \\sim C3_27 \\sim F4_27 \\sim F5_27 \\sim F6_27 \\sim
C4_27 \\sim F7_27 \\sim F8_27 \\sim F9_27 \\sim O1_25 \\sim C1_25 \\sim C2_25
\\sim F1_25 \\sim F2_25 \\sim F3_25 \\sim C3_25 \\sim F4_25 \\sim F5_25 \\sim
F6_25 \\sim C4_25 \\sim F7_25 \\sim F8_25 \\sim F9_25 \\sim O1_24 \\sim C1_24
\\sim C2_24 \\sim F1_24 \\sim F2_24 \\sim F3_24 \\sim C3_24 \\sim F4_24 \\sim
F5_24 \\sim F6_24 \\sim C4_24 \\sim F7_24 \\sim F8_24 \\sim F9_24 \\sim O1_20
\\sim C1_20 \\sim C2_20 \\sim F1_20 \\sim F2_20 \\sim F3_20 \\sim C3_20 \\sim
F4_20 \\sim F5_20 \\sim F6_20 \\sim C4_20 \\sim F7_20 \\sim F8_20 \\sim F9_20
\\sim O1_15 \\sim C1_15 \\sim C2_15 \\sim F1_15 \\sim F2_15 \\sim F3_15 \\sim
C3_15 \\sim F4_15 \\sim F5_15 \\sim F6_15 \\sim C4_15 \\sim F7_15 \\sim F8_15
\\sim F9_15 \\sim O1_12 \\sim C1_12 \\sim C2_12 \\sim F1_12 \\sim F2_12 \\sim
F3_12 \\sim C3_12 \\sim F4_12 \\sim F5_12 \\sim F6_12 \\sim C4_12 \\sim F7_12
\\sim F8_12 \\sim F9_12 \\sim O1_11 \\sim C1_11 \\sim C2_11 \\sim F1_11 \\sim
F2_11 \\sim F3_11 \\sim C3_11 \\sim F4_11 \\sim F5_11 \\sim F6_11 \\sim C4_11
\\sim F7_11 \\sim F8_11 \\sim F9_11 \\sim O1_21 \\sim C1_21 \\sim C2_21 \\sim
F1_21 \\sim F2_21 \\sim F3_21 \\sim C3_21 \\sim F4_21 \\sim F5_21 \\sim F6_21
\\sim C4_21 \\sim F7_21 \\sim F8_21 \\sim F9_21 \\sim O1_19 \\sim C1_19 \\sim
C2_19 \\sim F1_19 \\sim F2_19 \\sim F3_19 \\sim C3_19 \\sim F4_19 \\sim F5_19
\\sim F6_19 \\sim C4_19 \\sim F7_19 \\sim F8_19 \\sim F9_19 \\sim O1_26 \\sim
C1_26 \\sim C2_26 \\sim F1_26 \\sim F2_26 \\sim F3_26 \\sim C3_26 \\sim F4_26
\\sim F5_26 \\sim F6_26 \\sim C4_26 \\sim F7_26 \\sim F8_26 \\sim F9_26 \\sim
O1_23 \\sim C1_23 \\sim C2_23 \\sim F1_23 \\sim F2_23 \\sim F3_23 \\sim C3_23
\\sim F4_23 \\sim F5_23 \\sim F6_23 \\sim C4_23 \\sim F7_23 \\sim F8_23 \\sim
F9_23 \\sim O1_22 \\sim C1_22 \\sim C2_22 \\sim F1_22 \\sim F2_22 \\sim F3_22
\\sim C3_22 \\sim F4_22 \\sim F5_22 \\sim F6_22 \\sim C4_22 \\sim F7_22 \\sim
F8_22 \\sim F9_22 \\sim O1_14 \\sim C1_14 \\sim C2_14 \\sim F1_14 \\sim F2_14
\\sim F3_14 \\sim C3_14 \\sim F4_14 \\sim F5_14 \\sim F6_14 \\sim C4_14 \\sim
F7_14 \\sim F8_14 \\sim F9_14 \\sim O1_16 \\sim C1_16 \\sim C2_16 \\sim F1_16
\\sim F2_16 \\sim F3_16 \\sim C3_16 \\sim F4_16 \\sim F5_16 \\sim F6_16 \\sim
C4_16 \\sim F7_16 \\sim F8_16 \\sim F9_16 \\sim O1_10 \\sim C1_10 \\sim C2_10
\\sim F1_10 \\sim F2_10 \\sim F3_10 \\sim C3_10 \\sim F4_10 \\sim F5_10 \\sim
F6_10 \\sim C4_10 \\sim F7_10 \\sim F8_10 \\sim F9_10 \\sim O1_9 \\sim C1_9
\\sim C2_9 \\sim F1_9 \\sim F2_9 \\sim F3_9 \\sim C3_9 \\sim F4_9 \\sim F5_9
\\sim F6_9 \\sim C4_9 \\sim F7_9 \\sim F8_9 \\sim F9_9 \\sim O1_18 \\sim C1_18
\\sim C2_18 \\sim F1_18 \\sim F2_18 \\sim F3_18 \\sim C3_18 \\sim F4_18 \\sim
F5_18 \\sim F6_18 \\sim C4_18 \\sim F7_18 \\sim F8_18 \\sim F9_18 \\sim O1_17
\\sim C1_17 \\sim C2_17 \\sim F1_17 \\sim F2_17 \\sim F3_17 \\sim C3_17 \\sim
F4_17 \\sim F5_17 \\sim F6_17 \\sim C4_17 \\sim F7_17 \\sim F8_17 \\sim F9_17:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 1A with sigma of 0.04 and sigma
for terminal atoms of 0.06
F2_30 \\sim F8_27: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.06
C2_30 \\sim C4_23: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.06
F6_27 \\sim F2_26: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.06
C1_28 \\sim C2_28 \\sim C3_28 \\sim C4_28 \\sim C5_28 \\sim C6_28 \\sim C7_28
\\sim C8_28 \\sim C9_28 \\sim C10_28 \\sim C11_28 \\sim C12_28 \\sim C1_1 \\sim
C2_1 \\sim C3_1 \\sim C4_1 \\sim C5_1 \\sim C6_1 \\sim C7_1 \\sim C8_1 \\sim
C9_1 \\sim C10_1 \\sim C11_1 \\sim C12_1 \\sim C1_2 \\sim C2_2 \\sim C3_2 \\sim
C4_2 \\sim C5_2 \\sim C6_2 \\sim C7_2 \\sim C8_2 \\sim C9_2 \\sim C10_2 \\sim
C11_2 \\sim C12_2 \\sim C1_3 \\sim C2_3 \\sim C3_3 \\sim C4_3 \\sim C5_3 \\sim
C6_3 \\sim C7_3 \\sim C8_3 \\sim C9_3 \\sim C10_3 \\sim C11_3 \\sim C12_3 \\sim
C1_4 \\sim C2_4 \\sim C3_4 \\sim C4_4 \\sim C5_4 \\sim C6_4 \\sim C7_4 \\sim
C8_4 \\sim C9_4 \\sim C10_4 \\sim C11_4 \\sim C12_4 \\sim C1_5 \\sim C2_5 \\sim
C3_5 \\sim C4_5 \\sim C5_5 \\sim C6_5 \\sim C7_5 \\sim C8_5 \\sim C9_5 \\sim
C10_5 \\sim C11_5 \\sim C12_5 \\sim C1_6 \\sim C2_6 \\sim C3_6 \\sim C4_6 \\sim
C5_6 \\sim C6_6 \\sim C7_6 \\sim C8_6 \\sim C9_6 \\sim C10_6 \\sim C11_6 \\sim
C12_6 \\sim C1_8 \\sim C2_8 \\sim C3_8 \\sim C4_8 \\sim C5_8 \\sim C6_8 \\sim
C7_8 \\sim C8_8 \\sim C9_8 \\sim C10_8 \\sim C11_8 \\sim C12_8 \\sim C1_7 \\sim
C2_7 \\sim C3_7 \\sim C4_7 \\sim C5_7 \\sim C6_7 \\sim C7_7 \\sim C8_7 \\sim
C9_7 \\sim C10_7 \\sim C11_7 \\sim C12_7: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
Uanis(F7_25) = Uanis(F3_24)
Uanis(O1_30) = Uanis(O1_23)
Uanis(F6_13) = Uanis(F2_13)
Uanis(F9_12) = Uanis(F1_13)
Uanis(F6_12) = Uanis(F8_13)
Uanis(F7_13) = Uanis(F4_12)
Uanis(C1_11) = Uanis(C1_31)
Uanis(O1_11) = Uanis(O1_31)
Uanis(C1_26) = Uanis(C1_27)
Uanis(O1_27) = Uanis(O1_26)
Uanis(O1_24) = Uanis(O1_25)
Uanis(C1_25) = Uanis(C1_24)
Uanis(F2_27) = Uanis(F8_26)
Uanis(F8_27) = Uanis(F6_26)
Uanis(F2_26) = Uanis(F6_27)
Uanis(C4_28) = Uanis(C4_7)
Uanis(F9_30) = Uanis(F5_23)
5. Rigid body (RIGU) restrains
 O1_31, C1_31, C2_31, F1_31, F2_31, F3_31, C3_31, F4_31, F5_31, F6_31, C4_31,
 F7_31, F8_31, F9_31
 O1_30, C1_30, C2_30, F1_30, F2_30, F3_30, C3_30, F4_30, F5_30, F6_30, C4_30,
 F7_30, F8_30, F9_30
 O1_13, C1_13, C2_13, F1_13, F2_13, F3_13, C3_13, F4_13, F5_13, F6_13, C4_13,
 F7_13, F8_13, F9_13
 O1_27, C1_27, C2_27, F1_27, F2_27, F3_27, C3_27, F4_27, F5_27, F6_27, C4_27,
 F7_27, F8_27, F9_27
 O1_25, C1_25, C2_25, F1_25, F2_25, F3_25, C3_25, F4_25, F5_25, F6_25, C4_25,
 F7_25, F8_25, F9_25
 O1_24, C1_24, C2_24, F1_24, F2_24, F3_24, C3_24, F4_24, F5_24, F6_24, C4_24,
 F7_24, F8_24, F9_24
 O1_20, C1_20, C2_20, F1_20, F2_20, F3_20, C3_20, F4_20, F5_20, F6_20, C4_20,
 F7_20, F8_20, F9_20
 O1_15, C1_15, C2_15, F1_15, F2_15, F3_15, C3_15, F4_15, F5_15, F6_15, C4_15,
 F7_15, F8_15, F9_15
 O1_12, C1_12, C2_12, F1_12, F2_12, F3_12, C3_12, F4_12, F5_12, F6_12, C4_12,
 F7_12, F8_12, F9_12
 O1_11, C1_11, C2_11, F1_11, F2_11, F3_11, C3_11, F4_11, F5_11, F6_11, C4_11,
 F7_11, F8_11, F9_11
 O1_21, C1_21, C2_21, F1_21, F2_21, F3_21, C3_21, F4_21, F5_21, F6_21, C4_21,
 F7_21, F8_21, F9_21
 O1_19, C1_19, C2_19, F1_19, F2_19, F3_19, C3_19, F4_19, F5_19, F6_19, C4_19,
 F7_19, F8_19, F9_19
 O1_26, C1_26, C2_26, F1_26, F2_26, F3_26, C3_26, F4_26, F5_26, F6_26, C4_26,
 F7_26, F8_26, F9_26
 O1_23, C1_23, C2_23, F1_23, F2_23, F3_23, C3_23, F4_23, F5_23, F6_23, C4_23,
 F7_23, F8_23, F9_23
 O1_22, C1_22, C2_22, F1_22, F2_22, F3_22, C3_22, F4_22, F5_22, F6_22, C4_22,
 F7_22, F8_22, F9_22
 O1_14, C1_14, C2_14, F1_14, F2_14, F3_14, C3_14, F4_14, F5_14, F6_14, C4_14,
 F7_14, F8_14, F9_14
 O1_16, C1_16, C2_16, F1_16, F2_16, F3_16, C3_16, F4_16, F5_16, F6_16, C4_16,
 F7_16, F8_16, F9_16
 O1_10, C1_10, C2_10, F1_10, F2_10, F3_10, C3_10, F4_10, F5_10, F6_10, C4_10,
 F7_10, F8_10, F9_10
 O1_9, C1_9, C2_9, F1_9, F2_9, F3_9, C3_9, F4_9, F5_9, F6_9, C4_9, F7_9, F8_9,
 F9_9
 O1_18, C1_18, C2_18, F1_18, F2_18, F3_18, C3_18, F4_18, F5_18, F6_18, C4_18,
 F7_18, F8_18, F9_18
 O1_17, C1_17, C2_17, F1_17, F2_17, F3_17, C3_17, F4_17, F5_17, F6_17, C4_17,
 F7_17, F8_17, F9_17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28, C8_28, C9_28, C10_28, C11_28,
  C12_28
 C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1
 C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2
 C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3
 C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4
 C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5
 C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6
 C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8
 C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Same fragment restrains
{O1_30, C1_30, C2_30, F1_30, F2_30, F3_30, C3_30, F4_30, F5_30, F6_30, C4_30,
F7_30, F8_30, F9_30}
{O1_13, C1_13, C2_13, F1_13, F2_13, F3_13, C3_13, F4_13, F5_13, F6_13, C4_13,
F7_13, F8_13, F9_13}
{O1_27, C1_27, C2_27, F1_27, F2_27, F3_27, C3_27, F4_27, F5_27, F6_27, C4_27,
F7_27, F8_27, F9_27}
{O1_25, C1_25, C2_25, F1_25, F2_25, F3_25, C3_25, F4_25, F5_25, F6_25, C4_25,
F7_25, F8_25, F9_25}
{O1_24, C1_24, C2_24, F1_24, F2_24, F3_24, C3_24, F4_24, F5_24, F6_24, C4_24,
F7_24, F8_24, F9_24}
{O1_20, C1_20, C2_20, F1_20, F2_20, F3_20, C3_20, F4_20, F5_20, F6_20, C4_20,
F7_20, F8_20, F9_20}
{O1_15, C1_15, C2_15, F1_15, F2_15, F3_15, C3_15, F4_15, F5_15, F6_15, C4_15,
F7_15, F8_15, F9_15}
{O1_12, C1_12, C2_12, F1_12, F2_12, F3_12, C3_12, F4_12, F5_12, F6_12, C4_12,
F7_12, F8_12, F9_12}
{O1_11, C1_11, C2_11, F1_11, F2_11, F3_11, C3_11, F4_11, F5_11, F6_11, C4_11,
F7_11, F8_11, F9_11}
{O1_21, C1_21, C2_21, F1_21, F2_21, F3_21, C3_21, F4_21, F5_21, F6_21, C4_21,
F7_21, F8_21, F9_21}
{O1_19, C1_19, C2_19, F1_19, F2_19, F3_19, C3_19, F4_19, F5_19, F6_19, C4_19,
F7_19, F8_19, F9_19}
{O1_26, C1_26, C2_26, F1_26, F2_26, F3_26, C3_26, F4_26, F5_26, F6_26, C4_26,
F7_26, F8_26, F9_26}
{O1_23, C1_23, C2_23, F1_23, F2_23, F3_23, C3_23, F4_23, F5_23, F6_23, C4_23,
F7_23, F8_23, F9_23}
{O1_22, C1_22, C2_22, F1_22, F2_22, F3_22, C3_22, F4_22, F5_22, F6_22, C4_22,
F7_22, F8_22, F9_22}
{O1_14, C1_14, C2_14, F1_14, F2_14, F3_14, C3_14, F4_14, F5_14, F6_14, C4_14,
F7_14, F8_14, F9_14}
{O1_16, C1_16, C2_16, F1_16, F2_16, F3_16, C3_16, F4_16, F5_16, F6_16, C4_16,
F7_16, F8_16, F9_16}
{O1_10, C1_10, C2_10, F1_10, F2_10, F3_10, C3_10, F4_10, F5_10, F6_10, C4_10,
F7_10, F8_10, F9_10}
{O1_9, C1_9, C2_9, F1_9, F2_9, F3_9, C3_9, F4_9, F5_9, F6_9, C4_9, F7_9, F8_9,
F9_9}
{O1_18, C1_18, C2_18, F1_18, F2_18, F3_18, C3_18, F4_18, F5_18, F6_18, C4_18,
F7_18, F8_18, F9_18}
{O1_17, C1_17, C2_17, F1_17, F2_17, F3_17, C3_17, F4_17, F5_17, F6_17, C4_17,
F7_17, F8_17, F9_17}
as
{O1_31, C1_31, C2_31, F1_31, F2_31, F3_31, C3_31, F4_31, F5_31, F6_31, C4_31,
F7_31, F8_31, F9_31} sigma for 1-2: 0.02 1-3: 0.04
{C1_1, C2_1, C3_1, C4_1, C5_1, C6_1, C7_1, C8_1, C9_1, C10_1, C11_1, C12_1}
{C1_2, C2_2, C3_2, C4_2, C5_2, C6_2, C7_2, C8_2, C9_2, C10_2, C11_2, C12_2}
{C1_3, C2_3, C3_3, C4_3, C5_3, C6_3, C7_3, C8_3, C9_3, C10_3, C11_3, C12_3}
{C1_4, C2_4, C3_4, C4_4, C5_4, C6_4, C7_4, C8_4, C9_4, C10_4, C11_4, C12_4}
{C1_5, C2_5, C3_5, C4_5, C5_5, C6_5, C7_5, C8_5, C9_5, C10_5, C11_5, C12_5}
{C1_6, C2_6, C3_6, C4_6, C5_6, C6_6, C7_6, C8_6, C9_6, C10_6, C11_6, C12_6}
{C1_8, C2_8, C3_8, C4_8, C5_8, C6_8, C7_8, C8_8, C9_8, C10_8, C11_8, C12_8}
{C1_7, C2_7, C3_7, C4_7, C5_7, C6_7, C7_7, C8_7, C9_7, C10_7, C11_7, C12_7}
as
{C1_28, C2_28, C3_28, C4_28, C5_28, C6_28, C7_28, C8_28, C9_28, C10_28, C11_28,
C12_28} sigma for 1-2: 0.02 1-3: 0.04
7. Others
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(1)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(2)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(2)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(3)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(3)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7a)=Sof(H7b)=
 Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=
 Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(H12c)=1-FVAR(4)
 Sof(C1)=Sof(C2)=Sof(C3)=Sof(C4)=Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7a)=Sof(H7b)=
 Sof(H7c)=Sof(C8)=Sof(H8a)=Sof(H8b)=Sof(H8c)=Sof(C9)=Sof(H9a)=Sof(H9b)=Sof(H9c)=
 Sof(C10)=Sof(H10a)=Sof(H10b)=Sof(H10c)=Sof(C11)=Sof(H11a)=Sof(H11b)=Sof(H11c)=
 Sof(C12)=Sof(H12a)=Sof(H12b)=Sof(H12c)=FVAR(4)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(5)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(5)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=1-FVAR(6)
 Sof(O1)=Sof(C1)=Sof(C2)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(C3)=Sof(F4)=Sof(F5)=
 Sof(F6)=Sof(C4)=Sof(F7)=Sof(F8)=Sof(F9)=FVAR(6)
8.a Me refined with riding coordinates:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
8.b Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
  C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
  C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
  C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,H10b,H10c),
 C11(H11a,H11b,H11c), C12(H12a,H12b,H12c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c),
 C9(H9a,H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c)
;
_olex2_submission_special_instructions 'No special instructions were received'