Hemicubane topological analogs of the oxygen-evolving complex of photosystem II mediating water-assisted propylene carbonate oxidation
Koellner, Connor A.; Gau, Michael; Polyak, Aleksander; Bayana, Manish; Zdilla, Michael John; Chemical Communications  (2022) –; doi:10.1039/D1CC05825H

data_7129563
_publ_section_title
;
 Hemicubane topological analogs of the oxygen-evolving complex of
 photosystem II mediating water-assisted propylene carbonate oxidation
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05825H
_journal_year                    2022
_chemical_formula_moiety
'C84 H96 Ca4 Mn3 N12 O15, 2(C18 H54 Mn N3 Si6), 2(C4 H8 O)'
_chemical_formula_sum            'C128 H220 Ca4 Mn5 N18 O17 Si12'
_chemical_formula_weight         3055.31
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2022-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                87.300(2)
_cell_angle_beta                 66.466(2)
_cell_angle_gamma                71.707(2)
_cell_formula_units_Z            2
_cell_length_a                   19.429(2)
_cell_length_b                   22.050(2)
_cell_length_c                   23.108(3)
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.59
_cell_measurement_theta_min      2.36
_cell_volume                     8582.7(16)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'COSMO (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.91
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.0800
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            109187
_diffrn_reflns_point_group_measured_fraction_full 0.958
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        24.828
_diffrn_reflns_theta_max         24.828
_diffrn_reflns_theta_min         0.977
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6734
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0456 after correction.
The Ratio of minimum to maximum transmission is 0.9038.
The \l/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_description       block
_exptl_crystal_F_000             3246
_exptl_crystal_recrystallization_method 'Vapour deposition'
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_platon_squeeze_details
;
Due to extensive solvent disorder, SQUEEZE was applied, removing
approximately 5 THF per unit cell.
;
_refine_diff_density_max         3.250
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.355
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2007
_refine_ls_number_reflns         28380
_refine_ls_number_restraints     1528
_refine_ls_restrained_S_all      1.382
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.1322
_refine_ls_shift/su_max          0.581
_refine_ls_shift/su_mean         0.039
_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          0.3734
_refine_ls_wR_factor_ref         0.4088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14402
_reflns_number_total             28380
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc05825h2.cif
_cod_data_source_block           5
_cod_original_cell_volume        8582.9(16)
_cod_database_code               7129563
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.827
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C203-Si9
 1.86 with sigma of 0.02
 Si8-C194
 1.86 with sigma of 0.02
 N10-C1A = N10-C101 = N10-C5A = N10-C105
 1.33 with sigma of 0.02
 C105-C104 = C5A-C4A = C104-C103 = C4A-C3A = C103-C102 = C3A-C2A = C102-C101 =
 C2A-C1A
 1.39 with sigma of 0.02
 C5A-C106 = C106-C105
 1.5 with sigma of 0.02
 C11A-C12A = C112-C111 = C13A-C12A = C113-C112 = C14A-C13A = C114-C113 = C15A-
 C14A = C115-C114
 1.39 with sigma of 0.02
 C116-C15A = C116-C115
 1.5 with sigma of 0.02
 N11-C11A = N11-C111 = N11-C15A = N11-C115
 1.33 with sigma of 0.02
 C12A-C11A = C112-C111 = C13A-C12A = C113-C112 = C14A-C13A = C114-C113 = C15A-
 C14A = C115-C114
 1.39 with sigma of 0.02
 C15A-C116 = C116-C115
 1.5 with sigma of 0.02
 C141-C42A = C142-C141 = C42A-C43A = C143-C142 = C144-C143 = C144-C43A
 1.55 with sigma of 0.02
 Mn5-N19
 2.05 with sigma of 0.02
 Si7-N19 = Si7A-N19 = Si8-N19 = Si8A-N19
 1.68 with sigma of 0.02
 Si7A-C4 = Si7-C192 = Si7A-C5 = Si7-C193 = Si7A-C3 = Si7-C191 = Si8A-C2 = Si8-
 C195 = Si8A-C1 = Si8A-C196 = Si8-C194 = Si8-C196
 1.86 with sigma of 0.02
 Mn5-N20
 2.05 with sigma of 0.02
 Si9A-N20 = Si9-N20 = Si-N20 = Si10-N20
 1.68 with sigma of 0.02
 Si9A-C6 = Si9-C203 = Si9A-C7 = Si9-C201 = Si9A-C8 = Si9-C202 = Si-C9 = Si10-
 C204 = Si-C10 = Si10-C205 = Si10-C206 = Si-C206
 1.86 with sigma of 0.02
 Mn5-N21
 2.05 with sigma of 0.02
 Si12-N21 = Si11-N21
 1.68 with sigma of 0.02
 Si12-C216 = Si12-C215 = Si12-C214
 1.68 with sigma of 0.02
 Mn4-N17
 2.05 with sigma of 0.02
 Si4A-N17 = Si4-N17 = Si3-N17
 1.68 with sigma of 0.001
 Si4A-C72A = Si4A-C71A = Si4-C171 = Si4-C172 = Si4-C173 = Si3-C175 = Si3-C176 =
  Si3-C174
 1.86 with sigma of 0.001
 C81A-Si5 = Si5-C182 = Si5-C82A = Si5-C183 = Si5-C83A = Si5-C181
 1.86 with sigma of 0.02
 Si5-C81A
 1.86 with sigma of 0.001
 O2T-C5T = O2S-C5S = O2T-C8T = O2S-C8S
 1.45 with sigma of 0.02
 C6T-C5T = C6S-C5S = C7T-C6T = C7S-C6S = C8T-C7T = C8S-C7S
 1.54 with sigma of 0.02
 C105-C101
 2.3 with sigma of 0.04
 C105-C103
 2.41 with sigma of 0.04
 C104-C102
 2.41 with sigma of 0.04
 C103-C101
 2.41 with sigma of 0.04
 C111-C115
 2.3 with sigma of 0.04
 C111-C113
 2.41 with sigma of 0.04
 C112-C114
 2.41 with sigma of 0.04
 C113-C115
 2.41 with sigma of 0.04
 C195-C194
 3.04 with sigma of 0.04
 Si7-Si8
 2.9 with sigma of 0.04
 C191-C192
 3.1 with sigma of 0.04
 C192-C193
 3.1 with sigma of 0.04
 C193-C191
 3.1 with sigma of 0.04
 C194-C195
 3.1 with sigma of 0.04
 Si9-Si10
 2.9 with sigma of 0.04
 C203-C201
 3.1 with sigma of 0.04
 C201-C202
 3.1 with sigma of 0.04
 C202-C203
 3.1 with sigma of 0.04
 C204-C205
 3.1 with sigma of 0.04
 Si8-Si7
 3 with sigma of 0.01
 C183-C182
 3.03 with sigma of 0.04
 C182-C181
 3.03 with sigma of 0.04
 C181-C183
 3.03 with sigma of 0.04
 C172-C173
 3.04 with sigma of 0.02
 C173-C171
 3.04 with sigma of 0.02
 C171-C172
 3.04 with sigma of 0.02
 C5S-C8S
 2.29 with sigma of 0.04
 O2S-C6S
 2.44 with sigma of 0.04
 O2S-C7S
 2.44 with sigma of 0.04
 C6S-C8S
 2.52 with sigma of 0.04
 C5A-C1A
 2.3 with sigma of 0.04
 N10-C4A
 2.36 with sigma of 0.04
 N10-C104
 2.36 with sigma of 0.04
 N10-C2A
 2.36 with sigma of 0.04
 N10-C102
 2.36 with sigma of 0.04
 C5A-C3A
 2.41 with sigma of 0.04
 C4A-C2A
 2.41 with sigma of 0.04
 C3A-C1A
 2.41 with sigma of 0.04
 C11A-C15A
 2.3 with sigma of 0.04
 N11-C112
 2.36 with sigma of 0.04
 N11-C12A
 2.36 with sigma of 0.04
 N11-C14A
 2.36 with sigma of 0.04
 N11-C114
 2.36 with sigma of 0.04
 C11A-C13A
 2.41 with sigma of 0.04
 C12A-C14A
 2.41 with sigma of 0.04
 C13A-C15A
 2.41 with sigma of 0.04
 O14-C42A
 2.44 with sigma of 0.04
 O14-C142
 2.44 with sigma of 0.04
 O14-C143
 2.44 with sigma of 0.04
 O14-C43A
 2.44 with sigma of 0.04
 C141-C143
 2.52 with sigma of 0.04
 C141-C43A
 2.52 with sigma of 0.04
 C144-C42A
 2.52 with sigma of 0.04
 C144-C142
 2.52 with sigma of 0.04
 Mn5-Si9
 3.23 with sigma of 0.04
 Mn5-Si
 3.23 with sigma of 0.04
 Mn5-Si10
 3.23 with sigma of 0.04
 C194-C196
 3.04 with sigma of 0.04
 C196-C195
 3.04 with sigma of 0.04
 Mn5-Si7
 3.23 with sigma of 0.04
 Mn5-Si8A
 3.23 with sigma of 0.04
 Mn5-Si8
 3.23 with sigma of 0.04
 Si7A-Si8A
 2.9 with sigma of 0.04
 C5-C4
 3.1 with sigma of 0.04
 C4-C3
 3.1 with sigma of 0.04
 C3-C5
 3.1 with sigma of 0.04
 C196-C194
 3.1 with sigma of 0.04
 C195-C196
 3.1 with sigma of 0.04
 C196-C2
 3.1 with sigma of 0.04
 C2-C1
 3.1 with sigma of 0.04
 C1-C196
 3.1 with sigma of 0.04
 N19-C195
 2.9 with sigma of 0.04
 N19-C194
 2.9 with sigma of 0.04
 N19-C2
 2.9 with sigma of 0.04
 N19-C1
 2.9 with sigma of 0.04
 N19-C196
 2.9 with sigma of 0.04
 N19-C191
 2.9 with sigma of 0.04
 N19-C192
 2.9 with sigma of 0.04
 N19-C193
 2.9 with sigma of 0.04
 N19-C5
 2.9 with sigma of 0.04
 N19-C4
 2.9 with sigma of 0.04
 N19-C3
 2.9 with sigma of 0.04
 Mn5-Si7A
 3.3 with sigma of 0.04
 Mn5-Si9A
 3.23 with sigma of 0.04
 Si9A-Si
 2.9 with sigma of 0.04
 N20-C6
 2.9 with sigma of 0.04
 N20-C7
 2.9 with sigma of 0.04
 N20-C8
 2.9 with sigma of 0.04
 N20-C203
 2.9 with sigma of 0.04
 N20-C201
 2.9 with sigma of 0.04
 N20-C202
 2.9 with sigma of 0.04
 N20-C9
 2.9 with sigma of 0.04
 N20-C10
 2.9 with sigma of 0.04
 N20-C204
 2.9 with sigma of 0.04
 N20-C205
 2.9 with sigma of 0.04
 N20-C206
 2.9 with sigma of 0.04
 C6-C7
 3.1 with sigma of 0.04
 C7-C8
 3.1 with sigma of 0.04
 C8-C6
 3.1 with sigma of 0.04
 C9-C10
 3.1 with sigma of 0.04
 C10-C206
 3.1 with sigma of 0.04
 C206-C9
 3.1 with sigma of 0.04
 C205-C206
 3.1 with sigma of 0.04
 C206-C204
 3.1 with sigma of 0.04
 Mn5-Si12
 3.23 with sigma of 0.04
 Si12-Si11
 2.9 with sigma of 0.04
 N21-C215
 2.9 with sigma of 0.04
 N21-C214
 2.9 with sigma of 0.04
 N21-C216
 2.9 with sigma of 0.04
 C216-C215
 3.1 with sigma of 0.04
 C215-C214
 3.1 with sigma of 0.04
 C214-C216
 3.1 with sigma of 0.04
 N18-C83A
 2.9 with sigma of 0.04
 N18-C183
 2.9 with sigma of 0.04
 N18-C82A
 2.9 with sigma of 0.04
 N18-C81A
 2.9 with sigma of 0.04
 N18-C181
 2.9 with sigma of 0.04
 C83A-C82A
 3.03 with sigma of 0.04
 C82A-C81A
 3.03 with sigma of 0.04
 C81A-Si5 = C81A-C82A
 3.03 with sigma of 0.04
 Mn4-Si4A
 3.24 with sigma of 0.04
 Mn4-Si4
 3.24 with sigma of 0.04
 Mn4-Si3
 3.24 with sigma of 0.04
 Si4-Si3
 2.91 with sigma of 0.02
 N17-C71A
 2.9 with sigma of 0.02
 N17-C72A
 2.9 with sigma of 0.02
 N17-C73A
 2.9 with sigma of 0.02
 N17-C171
 2.9 with sigma of 0.02
 N17-C172
 2.9 with sigma of 0.02
 N17-C173
 2.9 with sigma of 0.02
 N17-C176
 2.9 with sigma of 0.02
 N17-C174
 2.9 with sigma of 0.02
 N17-C175
 2.9 with sigma of 0.02
 C72A-C71A
 3.04 with sigma of 0.02
 C72A-C73A
 3.04 with sigma of 0.02
 C73A-C71A
 3.04 with sigma of 0.02
 C176-C174
 3.04 with sigma of 0.02
 C176-C175
 3.04 with sigma of 0.02
 C175-C174
 3.04 with sigma of 0.02
 C165-C164
 3.1 with sigma of 0.04
 C5T-C8T
 2.29 with sigma of 0.04
 O2T-C6T
 2.44 with sigma of 0.04
 O2T-C7T
 2.44 with sigma of 0.04
 C5T-C7T
 2.52 with sigma of 0.04
 C6T-C8T
 2.52 with sigma of 0.04
 C5S-C7T
 2.52 with sigma of 0.04
3. Restrained planarity
 N10, C1A, C2A, C3A, C4A, C5A, C106
 with sigma of 0.1
 N10, C106, C101, C102, C103, C104, C105
 with sigma of 0.1
 N11, C116, C111, C112, C113, C114, C115
 with sigma of 0.1
 N11, C11A, C12A, C13A, C14A, C15A, C116
 with sigma of 0.1
 Mn5, N19, Si7, Si8
 with sigma of 0.1
 Mn5, Si11, Si12, N21
 with sigma of 0.1
4. Rigid bond restraints
 N10, C1A, C2A, C3A, C4A, C5A, C106, C101, C102, C103, C104, C105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N11, C11A, C12A, C13A, C14A, C15A, C116, C111, C112, C113, C114, C115
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C42A, C43A, C142, C143
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si7A, Si8A, N19, C1, C2, C3, C4, C5, C196, Si7, Si8, C191, C192, C193, C194,
 C195
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si, Si9A, N20, C6, C7, C8, C9, C10, C206, Si9, Si10, C201, C202, C203, C204,
 C205
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si5, C81A, C82A, C83A, C181, C182, C183
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si3, Si4A, N17, C174, C175, C176, Si4, C171, C172, C173
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Si4A, N17, C71A, C72A, C73A, Si4, C171, C172, C173
 with sigma for 1-2 distances of 0.003 and sigma for 1-3 distances of 0.003
 O2S, O2T, C5T, C6T, C7T, C8T, C5S, C6S, C7S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
N10 \\sim C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C106 \\sim C101
\\sim C102 \\sim C103 \\sim C104 \\sim C105: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
N11 \\sim C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C116 \\sim
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08
C42A \\sim C43A \\sim C142 \\sim C143: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Si7A \\sim Si8A \\sim N19 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim
C196 \\sim Si7 \\sim Si8 \\sim C191 \\sim C192 \\sim C193 \\sim C194 \\sim
C195: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si \\sim Si9A \\sim N20 \\sim C6 \\sim C7 \\sim C8 \\sim C9 \\sim C10 \\sim
C206 \\sim Si9 \\sim Si10 \\sim C201 \\sim C202 \\sim C203 \\sim C204 \\sim
C205: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.02
Si5 \\sim C81A \\sim C82A \\sim C83A \\sim C181 \\sim C182 \\sim C183: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Si3 \\sim Si4A \\sim N17 \\sim C174 \\sim C175 \\sim C176 \\sim Si4 \\sim C171
\\sim C172 \\sim C173: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Si4A \\sim N17 \\sim C71A \\sim C72A \\sim C73A \\sim Si4 \\sim C171 \\sim C172
\\sim C173: within 2A with sigma of 0.003 and sigma for terminal atoms of 0.006
O2S \\sim O2T \\sim C5T \\sim C6T \\sim C7T \\sim C8T \\sim C5S \\sim C6S \\sim
C7S \\sim C8S: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
6. Others
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(H10A)=Sof(H10B)=Sof(C101)=Sof(H101)=Sof(C102)=Sof(H102)=Sof(C103)=
 Sof(H103)=Sof(C104)=Sof(H104)=Sof(C105)=FVAR(1)
 Sof(C11A)=Sof(H11A)=Sof(C12A)=Sof(H12A)=Sof(C13A)=Sof(H13A)=Sof(C14A)=
 Sof(H14A)=Sof(C15A)=Sof(H11D)=Sof(H11E)=1-FVAR(2)
 Sof(H11B)=Sof(H11C)=Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=Sof(C113)=
 Sof(H113)=Sof(C114)=Sof(H114)=Sof(C115)=FVAR(2)
 Sof(C42A)=Sof(H42A)=Sof(H42B)=Sof(C43A)=Sof(H43A)=Sof(H43B)=Sof(H14D)=
 Sof(H14E)=Sof(H14H)=Sof(H14I)=1-FVAR(3)
 Sof(H14B)=Sof(H14C)=Sof(H14F)=Sof(H14G)=Sof(C142)=Sof(H14J)=Sof(H14K)=
 Sof(C143)=Sof(H14L)=Sof(H14M)=FVAR(3)
 Sof(C81A)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C82A)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C83A)=Sof(H83A)=Sof(H83B)=Sof(H83C)=1-FVAR(4)
 Sof(C181)=Sof(H18J)=Sof(H18K)=Sof(H18L)=Sof(C182)=Sof(H18M)=Sof(H18N)=
 Sof(H18O)=Sof(C183)=Sof(H18P)=Sof(H18Q)=Sof(H18R)=FVAR(4)
 Sof(Si4A)=Sof(C71A)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72A)=Sof(H72A)=
 Sof(H72B)=Sof(H72C)=Sof(C73A)=Sof(H73A)=Sof(H73B)=Sof(H73C)=1-FVAR(5)
 Sof(Si4)=Sof(C171)=Sof(H17J)=Sof(H17K)=Sof(H17L)=Sof(C172)=Sof(H17M)=
 Sof(H17N)=Sof(H17O)=Sof(C173)=Sof(H17P)=Sof(H17Q)=Sof(H17R)=FVAR(5)
 Sof(Si7A)=Sof(Si8A)=Sof(C1)=Sof(H1B)=Sof(H1C)=Sof(H1D)=Sof(C2)=Sof(H2B)=
 Sof(H2C)=Sof(H2D)=Sof(C3)=Sof(H3B)=Sof(H3C)=Sof(H3D)=Sof(C4)=Sof(H4B)=Sof(H4C)=
 Sof(H4D)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-
 FVAR(6)
 Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(Si7)=Sof(Si8)=Sof(C191)=Sof(H19G)=Sof(H19H)=
 Sof(H19I)=Sof(C192)=Sof(H19J)=Sof(H19K)=Sof(H19L)=Sof(C193)=Sof(H19M)=
 Sof(H19N)=Sof(H19O)=Sof(C194)=Sof(H19P)=Sof(H19Q)=Sof(H19R)=Sof(C195)=
 Sof(H19S)=Sof(H19T)=Sof(H19U)=FVAR(6)
 Sof(Si)=Sof(Si9A)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=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(H10E)=Sof(H10F)=Sof(H10G)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 1-FVAR(7)
 Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(Si9)=Sof(Si10)=Sof(C201)=Sof(H20G)=
 Sof(H20H)=Sof(H20I)=Sof(C202)=Sof(H20J)=Sof(H20K)=Sof(H20L)=Sof(C203)=
 Sof(H20M)=Sof(H20N)=Sof(H20O)=Sof(C204)=Sof(H20P)=Sof(H20Q)=Sof(H20R)=
 Sof(C205)=Sof(H20S)=Sof(H20T)=Sof(H20U)=FVAR(7)
 Sof(O2T)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=
 Sof(H7TA)=Sof(H7TB)=Sof(C8T)=Sof(H8TA)=Sof(H8TB)=1-FVAR(8)
 Sof(O2S)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=
 Sof(H7SA)=Sof(H7SB)=Sof(C8S)=Sof(H8SA)=Sof(H8SB)=FVAR(8)
7.a Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C26(H26A,H26B), C36(H36A,H36B), C42A(H42A,H42B), C43A(H43A,
 H43B), C46(H46A,H46B), C56(H56A,H56B), C66(H66A,H66B), C76(H76A,H76B),
 C86(H86A,H86B), C96(H96A,H96B), C106(H10C,H10D), C106(H10A,H10B), C116(H11D,
 H11E), C116(H11B,H11C), C126(H12B,H12C), C131(H13B,H13C), C132(H13D,H13E),
 C133(H13F,H13G), C134(H13H,H13I), C141(H14D,H14E), C141(H14B,H14C), C144(H14H,
 H14I), C144(H14F,H14G), C151(H15A,H15B), C152(H15C,H15D), C153(H15E,H15F),
 C154(H15G,H15H), C1S(H1SA,H1SB), C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,
 H4SB), C5T(H5TA,H5TB), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB),
 C5S(H5SA,H5SB), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C8S(H8SA,H8SB), C142(H14J,
 H14K), C143(H14L,H14M)
7.b Me refined with riding coordinates:
 C71A(H71A,H71B,H71C), C72A(H72A,H72B,H72C), C73A(H73A,H73B,H73C), C81A(H81A,
 H81B,H81C), C82A(H82A,H82B,H82C), C83A(H83A,H83B,H83C), C161(H16C,H16D,H16E),
 C162(H16F,H16G,H16H), C163(H16I,H16J,H16K), C164(H16L,H16M,H16N), C165(H16O,
 H16P,H16Q), C166(H16R,H16S,H16T), C174(H17A,H17B,H17C), C175(H17D,H17E,H17F),
 C176(H17G,H17H,H17I), C184(H18A,H18B,H18C), C185(H18D,H18E,H18F), C186(H18G,
 H18H,H18I), C1(H1B,H1C,H1D), C2(H2B,H2C,H2D), C3(H3B,H3C,H3D), C4(H4B,H4C,H4D),
  C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10E,H10F,H10G), C196(H19D,H19E,H19F), C196(H19A,H19B,H19C),
 C206(H20D,H20E,H20F), C206(H20A,H20B,H20C), C211(H21A,H21B,H21C), C212(H21D,
 H21E,H21F), C213(H21G,H21H,H21I), C214(H21J,H21K,H21L), C215(H21M,H21N,H21O),
 C216(H21P,H21Q,H21R), C171(H17J,H17K,H17L), C172(H17M,H17N,H17O), C173(H17P,
 H17Q,H17R), C181(H18J,H18K,H18L), C182(H18M,H18N,H18O), C183(H18P,H18Q,H18R),
 C191(H19G,H19H,H19I), C192(H19J,H19K,H19L), C193(H19M,H19N,H19O), C194(H19P,
 H19Q,H19R), C195(H19S,H19T,H19U), C201(H20G,H20H,H20I), C202(H20J,H20K,H20L),
 C203(H20M,H20N,H20O), C204(H20P,H20Q,H20R), C205(H20S,H20T,H20U)
7.c Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C2A(H2A), C3A(H3A), C4A(H4A), C11(H11), C11A(H11A), C12(H12),
 C12A(H12A), C13(H13), C13A(H13A), C14(H14), C14A(H14A), C21(H21), C22(H22),
 C23(H23), C24(H24), C31(H31), C32(H32), C33(H33), C34(H34), C41(H41), C42(H42),
  C43(H43), C44(H44), C51(H51), C52(H52), C53(H53), C54(H54), C61(H61),
 C62(H62), C63(H63), C64(H64), C71(H71), C72(H72), C73(H73), C74(H74), C81(H81),
  C82(H82), C83(H83), C84(H84), C91(H91), C92(H92), C93(H93), C94(H94),
 C121(H121), C122(H122), C123(H123), C124(H124), C101(H101), C102(H102),
 C103(H103), C104(H104), C111(H111), C112(H112), C113(H113), C114(H114)
;
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              48709
_olex2_submission_special_instructions 'No special instructions were received'