Coordination of arenes and phosphines by charge separated alkaline earth cations.
Garcia, Lucia; Anker, Mathew D.; Mahon, Mary F.; Maron, Laurent; Hill, Michael S.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 12684–12693; doi:10.1039/c8dt03124j

data_7047264
_publ_section_title
;
 Coordination of arenes and phosphines by charge separated alkaline earth
 cations.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12684
_journal_page_last               12693
_journal_paper_doi               10.1039/c8dt03124j
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety
'2(C35 H47 Mg N2), Al C16 F36 O4, Al C16 F36 O4'
_chemical_formula_sum            'C102 H94 Al2 F72 Mg2 N4 O8'
_chemical_formula_weight         2974.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-06-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-04 deposited with the CCDC.
2018-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.064(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.1738(4)
_cell_length_b                   16.4638(2)
_cell_length_c                   28.1140(4)
_cell_measurement_reflns_used    22424
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5370
_cell_measurement_theta_min      3.2370
_cell_volume                     12252.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_unetI/netI     0.0304
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            104604
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.076
_diffrn_reflns_theta_min         2.570
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             5984
_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.083
_refine_diff_density_max         1.057
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.239
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2741
_refine_ls_number_reflns         23244
_refine_ls_number_restraints     11047
_refine_ls_restrained_S_all      1.567
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0984
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2891
_refine_ls_wR_factor_ref         0.3292
_reflns_Friedel_coverage         0.000
_reflns_number_gt                15166
_reflns_number_total             23244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03124j2.cif
_cod_data_source_block           s18msh72
_cod_depositor_comments
'Adding full bibliography for 7047260--7047266.cif.'
_cod_database_code               7047264
_shelxl_version_number           2014-3
_chemical_oxdiff_usercomment     'colorless block'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1_9-C2_9 \\sim C1_9-C3_9 \\sim C1_9-C4_9
 with sigma of 0.02
 C2_9-C3_9 \\sim C3_9-C4_9 \\sim C2_9-C4_9
 with sigma of 0.04
 O1_9-C2_9 \\sim O1_9-C3_9 \\sim O1_9-C4_9
 with sigma of 0.04
 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
 with sigma of 0.02
 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
 with sigma of 0.04
 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
 with sigma of 0.1
 C1_7-C2_7 \\sim C1_7-C3_7 \\sim C1_7-C4_7
 with sigma of 0.02
 C2_7-C3_7 \\sim C3_7-C4_7 \\sim C2_7-C4_7
 with sigma of 0.04
 O1_7-C2_7 \\sim O1_7-C3_7 \\sim O1_7-C4_7
 with sigma of 0.04
 F1_7-C2_7 \\sim F2_7-C2_7 \\sim F3_7-C2_7 \\sim F4_7-C3_7 \\sim F5_7-C3_7
\\sim F6_7-C3_7 \\sim F7_7-
 C4_7 \\sim F8_7-C4_7 \\sim F9_7-C4_7
 with sigma of 0.02
 F1_7-F2_7 \\sim F2_7-F3_7 \\sim F3_7-F1_7 \\sim F4_7-F5_7 \\sim F5_7-F6_7
\\sim F6_7-F4_7 \\sim F7_7-
 F8_7 \\sim F8_7-F9_7 \\sim F9_7-F7_7
 with sigma of 0.04
 F1_7-C1_7 \\sim F2_7-C1_7 \\sim F3_7-C1_7 \\sim F4_7-C1_7 \\sim F5_7-C1_7
\\sim F6_7-C1_7 \\sim F7_7-
 C1_7 \\sim F8_7-C1_7 \\sim F9_7-C1_7
 with sigma of 0.1
 C1_9-C2_9 \\sim C1_9-C3_9 \\sim C1_9-C4_9
 C1_10-C2_10 \\sim C1_10-C3_10 \\sim C1_10-C4_10
 C1_11-C2_11 \\sim C1_11-C3_11 \\sim C1_11-C4_11
 C1_12-C2_12 \\sim C1_12-C3_12 \\sim C1_12-C4_12
 C1_13-C2_13 \\sim C1_13-C3_13 \\sim C1_13-C4_13
 C1_15-C2_15 \\sim C1_15-C3_15 \\sim C1_15-C4_15
 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
 with sigma of 0.02
 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_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_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_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_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_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_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
 with sigma of 0.02
 C2_9-C3_9 \\sim C3_9-C4_9 \\sim C2_9-C4_9
 C2_10-C3_10 \\sim C3_10-C4_10 \\sim C2_10-C4_10
 C2_11-C3_11 \\sim C3_11-C4_11 \\sim C2_11-C4_11
 C2_12-C3_12 \\sim C3_12-C4_12 \\sim C2_12-C4_12
 C2_13-C3_13 \\sim C3_13-C4_13 \\sim C2_13-C4_13
 C2_15-C3_15 \\sim C3_15-C4_15 \\sim C2_15-C4_15
 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
 with sigma of 0.04
 O1_9-C2_9 \\sim O1_9-C3_9 \\sim O1_9-C4_9
 O1_10-C2_10 \\sim O1_10-C3_10 \\sim O1_10-C4_10
 O1_11-C2_11 \\sim O1_11-C3_11 \\sim O1_11-C4_11
 O1_12-C2_12 \\sim O1_12-C3_12 \\sim O1_12-C4_12
 O1_13-C2_13 \\sim O1_13-C3_13 \\sim O1_13-C4_13
 O1_15-C2_15 \\sim O1_15-C3_15 \\sim O1_15-C4_15
 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
 with sigma of 0.04
 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_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_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_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_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_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_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
 with sigma of 0.04
 O1_9-C1_9
 O1_10-C1_10
 O1_11-C1_11
 O1_12-C1_12
 O1_13-C1_13
 O1_15-C1_15
 O1_14-C1_14
 O1_16-C1_16
 with sigma of 0.02
 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_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_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_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_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_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_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
 with sigma of 0.1
3. Uiso/Uaniso restraints and constraints
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_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_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_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_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_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_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:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C1_1, F1_1, F2_1, F3_1, F4_1, F5_1, F6_1, F7_1, F9_1, C3_1, C2_1, C4_1, F8_1,
 O1_1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_2, F1_2, F2_2, F3_2, F4_2, F5_2, F6_2, F7_2, F9_2, C3_2, C2_2, C4_2, F8_2,
 O1_2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_3, F1_3, F2_3, F3_3, F4_3, F5_3, F6_3, F7_3, F9_3, C3_3, C2_3, C4_3, F8_3,
 O1_3
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_4, F1_4, F2_4, F3_4, F4_4, F5_4, F6_4, F7_4, F9_4, C3_4, C2_4, C4_4, F8_4,
 O1_4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_5, F1_5, F2_5, F3_5, F4_5, F5_5, F6_5, F7_5, F9_5, C3_5, C2_5, C4_5, F8_5,
 O1_5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1_6, F1_6, F2_6, F3_6, F4_6, F5_6, F6_6, F7_6, F9_6, O1_6, C2_6, C3_6, C4_6,
 F8_6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1_7, F2_7, F3_7, F4_7, F5_7, F6_7, F7_7, F8_7, F9_7, O1_7, C1_7, C2_7, C3_7,
 C4_7
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F1_8, F2_8, F3_8, F4_8, F5_8, F6_8, F7_8, F8_8, F9_8, O1_8, C1_8, C2_8, C3_8,
 C4_8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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_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_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_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_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_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_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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 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
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. 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(C1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F9)=
 Sof(C3)=Sof(C2)=Sof(C4)=Sof(F8)=Sof(O1)=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(C1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(F7)=Sof(F9)=
 Sof(C3)=Sof(C2)=Sof(C4)=Sof(F8)=Sof(O1)=FVAR(2)
 Fixed Sof: C1(0.63) F1(0.63) F2(0.63) F3(0.63) F4(0.63) F5(0.63) F6(0.63)
 F7(0.63) F9(0.63) C3(0.63) C2(0.63) C4(0.63) F8(0.63) O1(0.63) C1(0.75)
 F1(0.75) F2(0.75) F3(0.75) F4(0.75) F5(0.75) F6(0.75) F7(0.75) F9(0.75)
 C3(0.75) C2(0.75) C4(0.75) F8(0.75) O1(0.75) C1(0.67) F1(0.67) F2(0.67)
 F3(0.67) F4(0.67) F5(0.67) F6(0.67) F7(0.67) F9(0.67) C3(0.67) C2(0.67)
 C4(0.67) F8(0.67) O1(0.67) C1(0.6) F1(0.6) F2(0.6) F3(0.6) F4(0.6) F5(0.6)
 F6(0.6) F7(0.6) F9(0.6) O1(0.6) C2(0.6) C3(0.6) C4(0.6) F8(0.6) F1(0.7)
 F2(0.7) F3(0.7) F4(0.7) F5(0.7) F6(0.7) F7(0.7) F8(0.7) F9(0.7) O1(0.7)
 C1(0.7) C2(0.7) C3(0.7) C4(0.7) F1(0.77) F2(0.77) F3(0.77) F4(0.75) F5(0.77)
 F6(0.77) F7(0.77) F8(0.77) F9(0.77) O1(0.77) C1(0.77) C2(0.77) C3(0.77)
 C4(0.77) O1(0.4) C1(0.4) C2(0.4) F1(0.4) F2(0.4) F3(0.4) C3(0.4) F4(0.4)
 F5(0.4) F6(0.4) C4(0.4) F7(0.4) F8(0.4) F9(0.4) O1(0.33) C1(0.33) C2(0.33)
 F1(0.33) F2(0.33) F3(0.33) C3(0.33) F4(0.33) F5(0.33) F6(0.33) C4(0.33)
 F7(0.33) F8(0.33) F9(0.33) O1(0.23) C1(0.23) C2(0.23) F1(0.23) F2(0.23)
 F3(0.23) C3(0.23) F4(0.23) F5(0.23) F6(0.23) C4(0.23) F7(0.23) F8(0.23)
 F9(0.23) O1(0.37) C1(0.37) C2(0.37) F1(0.37) F2(0.37) F3(0.37) C3(0.37)
 F4(0.37) F5(0.37) F6(0.37) C4(0.37) F7(0.37) F8(0.37) F9(0.37) O1(0.3) C1(0.3)
 C2(0.3) F1(0.3) F2(0.3) F3(0.3) C3(0.3) F4(0.3) F5(0.3) F6(0.3) C4(0.3)
 F7(0.3) F8(0.3) F9(0.3) O1(0.25) C1(0.25) C2(0.25) F1(0.25) F2(0.25) F3(0.25)
 C3(0.25) F4(0.25) F5(0.25) F6(0.25) C4(0.25) F7(0.25) F8(0.25) F9(0.25)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C47(H47), C50(H50), C59(H59), C62(H62)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C30(H30),
 C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C37(H37), C43(H43), C44(H44),
  C45(H45), C55(H55), C56(H56), C57(H57), C65(H65), C66(H66), C67(H67),
 C68(H68), C69(H69), C70(H70)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C),
 C52(H52A,H52B,H52C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,
 H63C), C64(H64A,H64B,H64C)
;
_olex2_submission_special_instructions 'No special instructions were received'