Stepwise reduction of an asymmetric π-expanded pyracylene towards the crystalline radical trianion.
Zhu, Yikun; Borstelmann, Jan; Neiss, Christian; Wei, Zheng; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A.; Chemical science 16 (2025) 3211–3217; doi:10.1039/d4sc08255a

data_1573687
_publ_section_title
;
 Stepwise reduction of an asymmetric &#x3c0;-expanded pyracylene towards
 the crystalline radical trianion.
;
_journal_issue                   7
_journal_name_full               'Chemical science'
_journal_page_first              3211
_journal_page_last               3217
_journal_paper_doi               10.1039/d4sc08255a
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C102 H102, 3(C18 H36 N2 O6 Rb), 7.5(C4H8O)'
_chemical_formula_sum            'C186 H270 N6 O25.5 Rb3'
_chemical_formula_weight         3254.47
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2022-12-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-10-18 deposited with the CCDC.	2025-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                88.137(2)
_cell_angle_beta                 80.210(3)
_cell_angle_gamma                77.124(2)
_cell_formula_units_Z            2
_cell_length_a                   14.192(2)
_cell_length_b                   23.883(4)
_cell_length_c                   28.136(5)
_cell_measurement_reflns_used    9928
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      11.91
_cell_measurement_theta_min      2.18
_cell_volume                     9161(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector
;
DECTRIS PILATUS3 X 1M(CdTe) pixel array detector
;
_diffrn_detector_area_resol_mean 30
_diffrn_detector_type            'CMOS pixel array detector'
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Huber 4-circle diffractometer'
_diffrn_measurement_method       'phi rotation'
_diffrn_radiation_collimation    '0.2 mm sinlge-pinhole'
_diffrn_radiation_monochromator  'Si(111) & Si(311)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.41329
_diffrn_reflns_av_R_equivalents  0.1303
_diffrn_reflns_av_unetI/netI     0.1200
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            173823
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.910
_diffrn_reflns_theta_full        14.358
_diffrn_reflns_theta_max         14.362
_diffrn_reflns_theta_min         0.662
_diffrn_source                   synchrotron
_diffrn_source_current           103.0
_diffrn_source_power             103.0
_diffrn_source_type
'Insertion Device, Station 15 ID-B, APS, Argonne Nat'l Lab'
_diffrn_source_voltage           1000.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.7438
_exptl_absorpt_correction_T_min  0.5541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker, 2016/2) was used for absorption correction.
wR2(int) was 0.0790 before and 0.0580 after correction.
The Ratio of minimum to maximum transmission is 0.7450.
The \l/2 correction factor is not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             3486
_exptl_crystal_size_max          0.018
_exptl_crystal_size_mid          0.015
_exptl_crystal_size_min          0.007
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2616
_refine_ls_number_reflns         30165
_refine_ls_number_restraints     3515
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.0918
_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^)+(0.1449P)^2^+4.3182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2525
_refine_ls_wR_factor_ref         0.3132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12035
_reflns_number_total             30165
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc08255a2.cif
_cod_data_source_block           Rb_1_3
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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

 Adding full bibliography for 1573686--1573688.cif.
;
_cod_original_formula_sum        'C186 H270 N6 O25.50 Rb3'
_cod_database_code               1573687
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.998
_shelx_estimated_absorpt_t_min   0.996
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N02N-C82 = N02N-C047 = N02N-C040 = N044-C034 = N044-C03F
 1.4 with sigma of 0.02
 O02X-C03O
 1.43 with sigma of 0.02
 C83-C82 = C04A-C03I = C04C-C03F = C84-C040
 1.54 with sigma of 0.02
 O86-C034
 2.4 with sigma of 0.02
 O2-C84
 1.43 with sigma of 0.02
 N02N-C040
 1.4 with sigma of 0.02
 C84-C040
 1.54 with sigma of 0.02
 C04M-C047 = C86-C03O
 1.54 with sigma of 0.02
 O00K-C04M = O00K-C86 = O02X-C03O
 1.43 with sigma of 0.02
 C88-C87
 1.54 with sigma of 0.02
 N044-C88
 1.4 with sigma of 0.02
 O02X-C87
 1.43 with sigma of 0.02
 C87-C03O
 2.4 with sigma of 0.02
 O02X-C88
 2.4 with sigma of 0.02
 C88-C03F
 2.4 with sigma of 0.02
 C84-C040 = C90-C89 = C85-C034
 1.54 with sigma of 0.02
 O2-C84 = O2-C89 = O86-C90 = O86-C85
 1.43 with sigma of 0.02
 O2-C040
 2.4 with sigma of 0.02
 C97-C16 = C25-C16 = C26-C16
 1.54 with sigma of 0.02
 C95-C70 = C96-C70 = C78-C70
 1.54 with sigma of 0.02
 C92-C91 = C93-C91 = C94-C91
 1.54 with sigma of 0.02
 C30-C27 = C27-C1 = C98-C27
 1.54 with sigma of 0.02
 C30-C27 = C98-C27 = C27-C1
 1.54 with sigma of 0.02
 C78-C70 = C96-C70 = C95-C70
 1.54 with sigma of 0.02
 C78A-C70 = C96-C70 = C96A-C70 = C95-C70 = C95A-C70 = C78-C70
 1.54 with sigma of 0.02
 C93-C91 = C94A-C91 = C94-C91 = C92A-C91 = C92-C91 = C93A-C91
 1.54 with sigma of 0.02
 C74-C68 = C75A-C68 = C75-C68 = C76A-C68 = C76-C68 = C74A-C68
 1.54 with sigma of 0.02
 C90-C85
 2.4 with sigma of 0.02
 C73A-C67 = C73-C67 = C72-C67 = C72A-C67 = C71A-C67 = C71-C67
 1.54 with sigma of 0.02
 C1-C30 \\sim C30-C98 \\sim C98-C1
 with sigma of 0.02
 C17-C1 \\sim C17-C1A
 with sigma of 0.04
 C1-C30 \\sim C1A-C30A
 with sigma of 0.04
 C17-C98 \\sim C17-C98A
 with sigma of 0.04
 C30-C98 \\sim C30A-C98A
 with sigma of 0.04
 C17-C30 \\sim C17-C30A
 with sigma of 0.04
 C17-C27 \\sim C17-C27A
 with sigma of 0.02
 C27-C1 \\sim C27A-C1A
 with sigma of 0.02
 C1-C98 \\sim C1A-C98A
 with sigma of 0.04
 C27-C30 \\sim C27A-C30A
 with sigma of 0.02
 C27-C98 \\sim C27A-C98A
 with sigma of 0.02
 C16-C25 \\sim C16-C25A
 with sigma of 0.02
 C16-C97 \\sim C16-C97A
 with sigma of 0.02
 C16-C26 \\sim C16-C26A
 with sigma of 0.02
 C25A-C26A \\sim C26A-C97A \\sim C97A-C25A
 with sigma of 0.02
 C95-C96 \\sim C96-C78 \\sim C78-C95
 with sigma of 0.02
 C70-C95 \\sim C70-C95A
 with sigma of 0.02
 C78-C70 \\sim C78A-C70
 with sigma of 0.02
 C70-C96 \\sim C70-C96A
 with sigma of 0.02
 C95A-C96A \\sim C96A-C78A \\sim C78A-C95A
 with sigma of 0.02
 C91-C94 \\sim C91-C94A
 with sigma of 0.02
 C91-C93 \\sim C91-C93A
 with sigma of 0.02
 C91-C92 \\sim C91-C92A
 with sigma of 0.02
 C92-C93 \\sim C93-C94 \\sim C94-C92
 with sigma of 0.02
 C92A-C93A \\sim C93A-C94A \\sim C94A-C92A
 with sigma of 0.02
 C68-C74 \\sim C68-C74A
 with sigma of 0.02
 C68-C76 \\sim C68-C76A
 with sigma of 0.02
 C68-C75 \\sim C68-C75A
 with sigma of 0.02
 C74A-C75A \\sim C75A-C76A \\sim C76A-C74A
 with sigma of 0.02
 Rb02-O02X \\sim Rb-O02Y
 with sigma of 0.02
 Rb02-O03W \\sim Rb-O03X
 with sigma of 0.02
 Rb02-O86 \\sim Rb-O86A
 with sigma of 0.02
 Rb02-N044 \\sim Rb-N0
 with sigma of 0.02
 Rb02-O2 \\sim Rb-O2A
 with sigma of 0.02
 Rb02-N02N \\sim Rb-N02O
 with sigma of 0.02
 N044-C85 \\sim N0-C85A
 with sigma of 0.04
 C84-C89 \\sim C84A-C89A
 with sigma of 0.04
 O00A-C04A \\sim O1-C04B
 with sigma of 0.02
 O00A-C83 \\sim O1-C83A
 with sigma of 0.02
 C034-C03F \\sim C1E-C1D
 with sigma of 0.04
 C03F-O03W \\sim C1D-O03X
 with sigma of 0.04
 O00K-C04M \\sim O00L-C04N
 with sigma of 0.02
 O03W-C04A \\sim O03X-C04B
 with sigma of 0.04
 N02N-C040 \\sim N02O-C0
 with sigma of 0.02
 C040-O2 \\sim C0-O2A
 with sigma of 0.04
 N02N-C047 \\sim N02O-C1C
 with sigma of 0.02
 N02N-C82 \\sim N02O-C82A
 with sigma of 0.02
 O02X-C03O \\sim O02Y-C03P
 with sigma of 0.02
 O02X-C87 \\sim O02Y-C87A
 with sigma of 0.02
 O86-C89 \\sim O86A-C89A
 with sigma of 0.04
 O2-C90 \\sim O2A-C90A
 with sigma of 0.04
 C034-N044 \\sim C1E-N0
 with sigma of 0.02
 C034-C85 \\sim C1E-C85A
 with sigma of 0.02
 C034-C88 \\sim C1E-C88A
 with sigma of 0.04
 C03F-N044 \\sim C1D-N0
 with sigma of 0.02
 C03F-C04C \\sim C1D-C1B
 with sigma of 0.02
 C03I-C04C \\sim C99-C1B
 with sigma of 0.04
 O00K-C86 \\sim O00L-C86A
 with sigma of 0.02
 C03O-C87 \\sim C03P-C87A
 with sigma of 0.04
 O03W-O2 \\sim O03X-O2A
 with sigma of 0.04
 Rb02-O00A \\sim Rb-O1
 with sigma of 0.02
 O00K-O02X \\sim O00L-O02Y
 with sigma of 0.04
 C040-C047 \\sim C0-C1C
 with sigma of 0.04
 O00K-O03W \\sim O00L-O03X
 with sigma of 0.04
 N044-C04C \\sim N0-C1B
 with sigma of 0.04
 O00K-C047 \\sim O00L-C1C
 with sigma of 0.04
 N044-C87 \\sim N0-C87A
 with sigma of 0.04
 O00K-O2 \\sim O00L-O2A
 with sigma of 0.04
 N02N-O03W \\sim N02O-O03X
 with sigma of 0.04
 N02N-C04M \\sim N02O-C04N
 with sigma of 0.04
 N02N-C84 \\sim N02O-C84A
 with sigma of 0.04
 N02N-O2 \\sim N02O-O2A
 with sigma of 0.04
 O02X-O03W \\sim O02Y-O03X
 with sigma of 0.04
 O02X-O86 \\sim O02Y-O86A
 with sigma of 0.04
 O02X-C86 \\sim O02Y-C86A
 with sigma of 0.04
 Rb02-O00K \\sim Rb-O00L
 with sigma of 0.02
 C03I-O03W \\sim C99-O03X
 with sigma of 0.02
 C03I-C04A \\sim C99-C04B
 with sigma of 0.02
 O00K-N02N \\sim O00L-N02O
 with sigma of 0.04
 O00K-C03O \\sim O00L-C03P
 with sigma of 0.04
 C03O-C86 \\sim C03P-C86A
 with sigma of 0.02
 O00K-N044 \\sim O00L-N0
 with sigma of 0.04
 O00K-O86 \\sim O00L-O86A
 with sigma of 0.04
 O03W-C04C \\sim O03X-C1B
 with sigma of 0.02
 C040-C84 \\sim C0-C84A
 with sigma of 0.02
 N02N-O02X \\sim N02O-O02Y
 with sigma of 0.04
 N044-C88 \\sim N0-C88A
 with sigma of 0.02
 N02N-N044 \\sim N02O-N0
 with sigma of 0.04
 N02N-C83 \\sim N02O-C83A
 with sigma of 0.04
 N02N-O86 \\sim N02O-O86A
 with sigma of 0.04
 C047-C04M \\sim C1C-C04N
 with sigma of 0.02
 O02X-N044 \\sim O02Y-N0
 with sigma of 0.04
 C83-C82 \\sim C83A-C82A
 with sigma of 0.02
 O02X-O2 \\sim O02Y-O2A
 with sigma of 0.04
 O02X-C88 \\sim O02Y-C88A
 with sigma of 0.04
 C84-O2 \\sim C84A-O2A
 with sigma of 0.02
 O86-C85 \\sim O86A-C85A
 with sigma of 0.02
 O86-C90 \\sim O86A-C90A
 with sigma of 0.02
 C034-O86 \\sim C1E-O86A
 with sigma of 0.04
 C03F-C88 \\sim C1D-C88A
 with sigma of 0.04
 O2-C89 \\sim O2A-C89A
 with sigma of 0.02
 C88-C87 \\sim C88A-C87A
 with sigma of 0.02
 O03W-N044 \\sim O03X-N0
 with sigma of 0.04
 O03W-O86 \\sim O03X-O86A
 with sigma of 0.04
 C90-C89 \\sim C90A-C89A
 with sigma of 0.02
 C040-C82 \\sim C0-C82A
 with sigma of 0.04
 N044-O86 \\sim N0-O86A
 with sigma of 0.04
 N044-O2 \\sim N0-O2A
 with sigma of 0.04
 Rb02-C034 \\sim Rb-C1E
 with sigma of 0.04
 Rb02-C03F \\sim Rb-C1D
 with sigma of 0.04
 Rb02-C03I \\sim Rb-C99
 with sigma of 0.04
 Rb02-C03O \\sim Rb-C03P
 with sigma of 0.04
 Rb02-C040 \\sim Rb-C0
 with sigma of 0.04
 Rb02-C047 \\sim Rb-C1C
 with sigma of 0.04
 Rb02-C04A \\sim Rb-C04B
 with sigma of 0.04
 C047-C82 \\sim C1C-C82A
 with sigma of 0.04
 Rb02-C04C \\sim Rb-C1B
 with sigma of 0.04
 C04A-C83 \\sim C04B-C83A
 with sigma of 0.04
 Rb02-C04M \\sim Rb-C04N
 with sigma of 0.04
 Rb02-C83 \\sim Rb-C83A
 with sigma of 0.04
 Rb02-C82 \\sim Rb-C82A
 with sigma of 0.04
 Rb02-C84 \\sim Rb-C84A
 with sigma of 0.04
 C04M-C86 \\sim C04N-C86A
 with sigma of 0.04
 Rb02-C85 \\sim Rb-C85A
 with sigma of 0.04
 Rb02-C86 \\sim Rb-C86A
 with sigma of 0.04
 Rb02-C88 \\sim Rb-C88A
 with sigma of 0.04
 Rb02-C87 \\sim Rb-C87A
 with sigma of 0.04
 Rb02-C90 \\sim Rb-C90A
 with sigma of 0.04
 O86-O2 \\sim O86A-O2A
 with sigma of 0.04
 Rb02-C89 \\sim Rb-C89A
 with sigma of 0.04
 C85-C90 \\sim C85A-C90A
 with sigma of 0.04
 O00A-O00K \\sim O1-O00L
 with sigma of 0.04
 O00A-N02N \\sim O1-N02O
 with sigma of 0.04
 O00A-O02X \\sim O1-O02Y
 with sigma of 0.04
 O00A-C03I \\sim O1-C99
 with sigma of 0.04
 O00A-O03W \\sim O1-O03X
 with sigma of 0.04
 O00A-N044 \\sim O1-N0
 with sigma of 0.04
 O00A-C82 \\sim O1-C82A
 with sigma of 0.04
 O00A-O86 \\sim O1-O86A
 with sigma of 0.04
 O00A-O2 \\sim O1-O2A
 with sigma of 0.04
 Rb03-N02P \\sim Rb1-N02Q
 with sigma of 0.02
 N02P-N03M \\sim N02Q-N03N
 with sigma of 0.04
 Rb03-N03M \\sim Rb1-N03N
 with sigma of 0.02
 O026-C03R \\sim O0-C1I
 with sigma of 0.04
 C03E-N03M \\sim C1J-N03N
 with sigma of 0.04
 C04J-C77 \\sim C04K-C77A
 with sigma of 0.04
 Rb03-O00J \\sim Rb1-O3
 with sigma of 0.02
 O00S-N03M \\sim O00T-N03N
 with sigma of 0.04
 O009-C02W \\sim O4-C02X
 with sigma of 0.02
 O009-C032 \\sim O4-C1G
 with sigma of 0.02
 O00J-C02R \\sim O3-C02S
 with sigma of 0.02
 O00J-C03X \\sim O3-C03Y
 with sigma of 0.02
 O00N-C02J \\sim O00O-C02K
 with sigma of 0.02
 O00N-C03E \\sim O00O-C1J
 with sigma of 0.02
 O00S-C03J \\sim O00T-C100
 with sigma of 0.02
 O00S-C03S \\sim O00T-C1F
 with sigma of 0.02
 O00N-C04E \\sim O00O-C04F
 with sigma of 0.04
 O01S-C03Q \\sim O01T-C1H
 with sigma of 0.02
 O00S-O01S \\sim O00T-O01T
 with sigma of 0.04
 O01S-C03R \\sim O01T-C1I
 with sigma of 0.02
 O01S-C80 \\sim O01T-C80A
 with sigma of 0.04
 O026-C79 \\sim O0-C79A
 with sigma of 0.02
 O026-C80 \\sim O0-C80A
 with sigma of 0.02
 C03T-C04J \\sim C1K-C04K
 with sigma of 0.04
 C02J-C02R \\sim C02K-C02S
 with sigma of 0.02
 N02P-C03T \\sim N02Q-C1K
 with sigma of 0.02
 N02P-C04J \\sim N02Q-C04K
 with sigma of 0.02
 N02P-C77 \\sim N02Q-C77A
 with sigma of 0.02
 Rb03-O026 \\sim Rb1-O0
 with sigma of 0.02
 C02W-C03T \\sim C02X-C1K
 with sigma of 0.02
 O00S-N02P \\sim O00T-N02Q
 with sigma of 0.04
 C032-C03S \\sim C1G-C1F
 with sigma of 0.02
 C03E-C04E \\sim C1J-C04F
 with sigma of 0.02
 C03J-C04D \\sim C100-C1L
 with sigma of 0.02
 O01S-N02P \\sim O01T-N02Q
 with sigma of 0.04
 N03M-C04D \\sim N03N-C1L
 with sigma of 0.02
 N03M-C04E \\sim N03N-C04F
 with sigma of 0.02
 N03M-C81 \\sim N03N-C81A
 with sigma of 0.02
 O026-N02P \\sim O0-N02Q
 with sigma of 0.04
 C03Q-C81 \\sim C1H-C81A
 with sigma of 0.02
 C03R-C80 \\sim C1I-C80A
 with sigma of 0.02
 C02J-C03E \\sim C02K-C1J
 with sigma of 0.04
 N02P-C79 \\sim N02Q-C79A
 with sigma of 0.04
 C03X-C04J \\sim C03Y-C04K
 with sigma of 0.02
 C02W-C032 \\sim C02X-C1G
 with sigma of 0.04
 Rb03-O009 \\sim Rb1-O4
 with sigma of 0.02
 C03J-C03S \\sim C100-C1F
 with sigma of 0.04
 C79-C77 \\sim C79A-C77A
 with sigma of 0.02
 C04D-C81 \\sim C1L-C81A
 with sigma of 0.04
 Rb03-O00S \\sim Rb1-O00T
 with sigma of 0.02
 O00N-N03M \\sim O00O-N03N
 with sigma of 0.04
 Rb03-C02J \\sim Rb1-C02K
 with sigma of 0.04
 O00S-O026 \\sim O00T-O0
 with sigma of 0.04
 Rb03-C02R \\sim Rb1-C02S
 with sigma of 0.04
 O00S-C032 \\sim O00T-C1G
 with sigma of 0.04
 Rb03-C02W \\sim Rb1-C02X
 with sigma of 0.04
 O00S-C04D \\sim O00T-C1L
 with sigma of 0.04
 Rb03-C032 \\sim Rb1-C1G
 with sigma of 0.04
 Rb03-C03E \\sim Rb1-C1J
 with sigma of 0.04
 Rb03-C03J \\sim Rb1-C100
 with sigma of 0.04
 Rb03-C03Q \\sim Rb1-C1H
 with sigma of 0.04
 O01S-O026 \\sim O01T-O0
 with sigma of 0.04
 Rb03-C03R \\sim Rb1-C1I
 with sigma of 0.04
 O01S-N03M \\sim O01T-N03N
 with sigma of 0.04
 Rb03-C03S \\sim Rb1-C1F
 with sigma of 0.04
 O01S-C81 \\sim O01T-C81A
 with sigma of 0.04
 Rb03-C03T \\sim Rb1-C1K
 with sigma of 0.04
 Rb03-C03X \\sim Rb1-C03Y
 with sigma of 0.04
 Rb03-C04D \\sim Rb1-C1L
 with sigma of 0.04
 Rb03-C04E \\sim Rb1-C04F
 with sigma of 0.04
 Rb03-C04J \\sim Rb1-C04K
 with sigma of 0.04
 O026-N03M \\sim O0-N03N
 with sigma of 0.04
 Rb03-C79 \\sim Rb1-C79A
 with sigma of 0.04
 O026-C77 \\sim O0-C77A
 with sigma of 0.04
 Rb03-C77 \\sim Rb1-C77A
 with sigma of 0.04
 Rb03-C80 \\sim Rb1-C80A
 with sigma of 0.04
 Rb03-C81 \\sim Rb1-C81A
 with sigma of 0.04
 N02P-C02W \\sim N02Q-C02X
 with sigma of 0.04
 N02P-C03X \\sim N02Q-C03Y
 with sigma of 0.04
 C02R-C03X \\sim C02S-C03Y
 with sigma of 0.04
 O009-O00J \\sim O4-O3
 with sigma of 0.04
 O009-O00N \\sim O4-O00O
 with sigma of 0.04
 C03J-N03M \\sim C100-N03N
 with sigma of 0.04
 O009-O00S \\sim O4-O00T
 with sigma of 0.04
 N03M-C03Q \\sim N03N-C1H
 with sigma of 0.04
 O009-O01S \\sim O4-O01T
 with sigma of 0.04
 O009-O026 \\sim O4-O0
 with sigma of 0.04
 O009-N02P \\sim O4-N02Q
 with sigma of 0.04
 O009-N03M \\sim O4-N03N
 with sigma of 0.04
 C03Q-C03R \\sim C1H-C1I
 with sigma of 0.04
 O009-C03S \\sim O4-C1F
 with sigma of 0.04
 O009-C03T \\sim O4-C1K
 with sigma of 0.04
 C03T-C77 \\sim C1K-C77A
 with sigma of 0.04
 C04D-C04E \\sim C1L-C04F
 with sigma of 0.04
 O00J-O00N \\sim O3-O00O
 with sigma of 0.04
 C04E-C81 \\sim C04F-C81A
 with sigma of 0.04
 O00J-O00S \\sim O3-O00T
 with sigma of 0.04
 O00J-O01S \\sim O3-O01T
 with sigma of 0.04
 O00J-O026 \\sim O3-O0
 with sigma of 0.04
 C79-C80 \\sim C79A-C80A
 with sigma of 0.04
 O00J-C02J \\sim O3-C02K
 with sigma of 0.04
 O00J-N02P \\sim O3-N02Q
 with sigma of 0.04
 O00J-N03M \\sim O3-N03N
 with sigma of 0.04
 O00J-C04J \\sim O3-C04K
 with sigma of 0.04
 O00N-O00S \\sim O00O-O00T
 with sigma of 0.04
 O00N-O01S \\sim O00O-O01T
 with sigma of 0.04
 Rb03-O00N \\sim Rb1-O00O
 with sigma of 0.02
 O00N-O026 \\sim O00O-O0
 with sigma of 0.04
 Rb03-O01S \\sim Rb1-O01T
 with sigma of 0.02
 O00N-N02P \\sim O00O-N02Q
 with sigma of 0.04
 O00N-C02R \\sim O00O-C02S
 with sigma of 0.04
 Rb01-O00F \\sim Rb2-O00G
 with sigma of 0.02
 Rb01-N00P \\sim Rb2-N00Q
 with sigma of 0.02
 Rb01-O013 \\sim Rb2-O7
 with sigma of 0.02
 Rb01-N01X \\sim Rb2-N01Y
 with sigma of 0.02
 Rb01-O00B \\sim Rb2-O00C
 with sigma of 0.02
 O00F-O013 \\sim O00G-O7
 with sigma of 0.04
 Rb01-O006 \\sim Rb2-O8
 with sigma of 0.02
 C02M-C02O \\sim C02N-C02P
 with sigma of 0.04
 O004-C01Z \\sim O6-C01{
 with sigma of 0.02
 O00B-N01X \\sim O00C-N01Y
 with sigma of 0.04
 C03H-C03U \\sim C1O-C03V
 with sigma of 0.04
 N00P-N01X \\sim N00Q-N01Y
 with sigma of 0.04
 O006-C029 \\sim O8-C1P
 with sigma of 0.02
 Rb01-O005 \\sim Rb2-O5
 with sigma of 0.02
 O006-C02Q \\sim O8-C1Q
 with sigma of 0.02
 C01K-C01Z \\sim C01L-C01{
 with sigma of 0.04
 O00B-C03A \\sim O00C-C03B
 with sigma of 0.02
 O00B-C03G \\sim O00C-C1N
 with sigma of 0.02
 Rb01-O004 \\sim Rb2-O6
 with sigma of 0.02
 O006-O00F \\sim O8-O00G
 with sigma of 0.04
 C03A-C03G \\sim C03B-C1N
 with sigma of 0.04
 C03K-C049 \\sim C03L-C1T
 with sigma of 0.04
 O005-C02H \\sim O5-C02I
 with sigma of 0.02
 O006-C02O \\sim O8-C02P
 with sigma of 0.04
 O004-C01K \\sim O6-C01L
 with sigma of 0.02
 O006-O013 \\sim O8-O7
 with sigma of 0.04
 N00P-C02F \\sim N00Q-C02G
 with sigma of 0.02
 N00P-C02M \\sim N00Q-C02N
 with sigma of 0.02
 O00B-N00P \\sim O00C-N00Q
 with sigma of 0.04
 N00P-C02O \\sim N00Q-C02P
 with sigma of 0.02
 O00B-C03K \\sim O00C-C03L
 with sigma of 0.04
 O00F-N01X \\sim O00G-N01Y
 with sigma of 0.04
 O013-C03H \\sim O7-C1O
 with sigma of 0.02
 O013-C03U \\sim O7-C03V
 with sigma of 0.02
 N00P-C029 \\sim N00Q-C1P
 with sigma of 0.04
 C01K-C02E \\sim C01L-C1R
 with sigma of 0.02
 N01X-C03K \\sim N01Y-C03L
 with sigma of 0.02
 N01X-C042 \\sim N01Y-C1S
 with sigma of 0.02
 O013-N01X \\sim O7-N01Y
 with sigma of 0.04
 N01X-C049 \\sim N01Y-C1T
 with sigma of 0.02
 O005-C030 \\sim O5-C1M
 with sigma of 0.02
 C01Z-C02F \\sim C01{-C02G
 with sigma of 0.02
 N01X-C03D \\sim N01Y-C101
 with sigma of 0.04
 C029-C02O \\sim C1P-C02P
 with sigma of 0.02
 C02F-C02M \\sim C02G-C02N
 with sigma of 0.04
 C02H-C02M \\sim C02I-C02N
 with sigma of 0.02
 C02Q-C03G \\sim C1Q-C1N
 with sigma of 0.02
 C030-C03H \\sim C1M-C1O
 with sigma of 0.02
 O013-C042 \\sim O7-C1S
 with sigma of 0.04
 O00F-C02E \\sim O00G-C1R
 with sigma of 0.02
 O006-O00B \\sim O8-O00C
 with sigma of 0.04
 O00F-C03D \\sim O00G-C101
 with sigma of 0.02
 O006-N00P \\sim O8-N00Q
 with sigma of 0.04
 O006-N01X \\sim O8-N01Y
 with sigma of 0.04
 C03D-C049 \\sim C101-C1T
 with sigma of 0.02
 O006-C03G \\sim O8-C1N
 with sigma of 0.04
 C03U-C042 \\sim C03V-C1S
 with sigma of 0.02
 O00B-O00F \\sim O00C-O00G
 with sigma of 0.04
 O00B-O013 \\sim O00C-O7
 with sigma of 0.04
 O00B-C02Q \\sim O00C-C1Q
 with sigma of 0.04
 Rb01-C01K \\sim Rb2-C01L
 with sigma of 0.04
 Rb01-C01Z \\sim Rb2-C01{
 with sigma of 0.04
 Rb01-C029 \\sim Rb2-C1P
 with sigma of 0.04
 Rb01-C02E \\sim Rb2-C1R
 with sigma of 0.04
 Rb01-C02F \\sim Rb2-C02G
 with sigma of 0.04
 O00F-N00P \\sim O00G-N00Q
 with sigma of 0.04
 Rb01-C02H \\sim Rb2-C02I
 with sigma of 0.04
 O00F-C01K \\sim O00G-C01L
 with sigma of 0.04
 Rb01-C02M \\sim Rb2-C02N
 with sigma of 0.04
 O00F-C049 \\sim O00G-C1T
 with sigma of 0.04
 Rb01-C02O \\sim Rb2-C02P
 with sigma of 0.04
 Rb01-C02Q \\sim Rb2-C1Q
 with sigma of 0.04
 Rb01-C030 \\sim Rb2-C1M
 with sigma of 0.04
 Rb01-C03A \\sim Rb2-C03B
 with sigma of 0.04
 N00P-O013 \\sim N00Q-O7
 with sigma of 0.04
 Rb01-C03D \\sim Rb2-C101
 with sigma of 0.04
 N00P-C01Z \\sim N00Q-C01{
 with sigma of 0.04
 Rb01-C03G \\sim Rb2-C1N
 with sigma of 0.04
 N00P-C02H \\sim N00Q-C02I
 with sigma of 0.04
 Rb01-C03H \\sim Rb2-C1O
 with sigma of 0.04
 Rb01-C03K \\sim Rb2-C03L
 with sigma of 0.04
 Rb01-C03U \\sim Rb2-C03V
 with sigma of 0.04
 Rb01-C042 \\sim Rb2-C1S
 with sigma of 0.04
 Rb01-C049 \\sim Rb2-C1T
 with sigma of 0.04
 O013-C030 \\sim O7-C1M
 with sigma of 0.04
 N01X-C03A \\sim N01Y-C03B
 with sigma of 0.04
 N01X-C03U \\sim N01Y-C03V
 with sigma of 0.04
 O004-O005 \\sim O6-O5
 with sigma of 0.04
 O004-O006 \\sim O6-O8
 with sigma of 0.04
 O004-O00B \\sim O6-O00C
 with sigma of 0.04
 O004-O00F \\sim O6-O00G
 with sigma of 0.04
 O004-N00P \\sim O6-N00Q
 with sigma of 0.04
 O004-O013 \\sim O6-O7
 with sigma of 0.04
 C029-C02Q \\sim C1P-C1Q
 with sigma of 0.04
 O004-N01X \\sim O6-N01Y
 with sigma of 0.04
 C02E-C03D \\sim C1R-C101
 with sigma of 0.04
 O004-C02E \\sim O6-C1R
 with sigma of 0.04
 C02F-C02O \\sim C02G-C02P
 with sigma of 0.04
 O004-C02F \\sim O6-C02G
 with sigma of 0.04
 C02H-C030 \\sim C02I-C1M
 with sigma of 0.04
 O005-O006 \\sim O5-O8
 with sigma of 0.04
 O005-O00B \\sim O5-O00C
 with sigma of 0.04
 O005-O00F \\sim O5-O00G
 with sigma of 0.04
 O005-N00P \\sim O5-N00Q
 with sigma of 0.04
 O005-O013 \\sim O5-O7
 with sigma of 0.04
 O005-N01X \\sim O5-N01Y
 with sigma of 0.04
 C03K-C042 \\sim C03L-C1S
 with sigma of 0.04
 O005-C02M \\sim O5-C02N
 with sigma of 0.04
 O005-C03H \\sim O5-C1O
 with sigma of 0.04
 C042-C049 \\sim C1S-C1T
 with sigma of 0.04
 C03A-C03K \\sim C03B-C03L
 with sigma of 0.02
 C37-C41 \\sim C37-C41A
 with sigma of 0.02
 C37-C43 \\sim C37-C43A
 with sigma of 0.02
 C37-C42 \\sim C37-C42A
 with sigma of 0.02
 C41A-C42A \\sim C42A-C43A \\sim C43A-C41A
 with sigma of 0.02
 C67-C73 \\sim C67-C73A
 with sigma of 0.02
 C67-C71 \\sim C67-C71A
 with sigma of 0.02
 C67-C72 \\sim C67-C72A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C27 \\sim C1 \\sim C30 \\sim C98 \\sim C30A \\sim C27A \\sim C98A \\sim C1A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C16 \\sim C25 \\sim C26 \\sim C97 \\sim C26A \\sim C25A \\sim C97A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C47 \\sim C52 \\sim C66 \\sim C53 \\sim C60 \\sim C61 \\sim C78 \\sim C70 \\sim
C95 \\sim C96 \\sim C78A \\sim C96A \\sim C95A: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
C64 \\sim C65 \\sim C69 \\sim C91 \\sim C94 \\sim C93 \\sim C92 \\sim C93A
\\sim C94A \\sim C92A \\sim C014 \\sim C58 \\sim C59: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C68 \\sim C74 \\sim C75 \\sim C76 \\sim C76A \\sim C74A \\sim C75A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C03I \\sim O2 \\sim O00A \\sim O00K \\sim O03W \\sim O86 \\sim N02N \\sim N044
\\sim C84 \\sim C89 \\sim C03O \\sim C87 \\sim C04A \\sim C83 \\sim C04M \\sim
C86 \\sim C04C \\sim C85 \\sim C90 \\sim C040 \\sim C047 \\sim C82 \\sim C88
\\sim C034 \\sim C03F \\sim C1B \\sim O03X \\sim C99 \\sim O2A \\sim O02Y \\sim
O1 \\sim O00L \\sim O86A \\sim N02O \\sim N0 \\sim C04B \\sim C1D \\sim C84A
\\sim C89A \\sim C03P \\sim C87A \\sim C83A \\sim C04N \\sim C86A \\sim C85A
\\sim C90A \\sim C0 \\sim C1C \\sim C82A \\sim C1E \\sim C88A \\sim O02X:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C03T \\sim O009 \\sim O00J \\sim O00N \\sim O00S \\sim O01S \\sim O026 \\sim
N02P \\sim N03M \\sim C02W \\sim C032 \\sim C02R \\sim C03X \\sim C02J \\sim
C03E \\sim C03J \\sim C03S \\sim C03Q \\sim C03R \\sim C79 \\sim C80 \\sim C04J
\\sim C77 \\sim C04D \\sim C04E \\sim C81 \\sim C1K \\sim C04F \\sim N03N \\sim
C1J \\sim C1L \\sim C81A \\sim O00O \\sim O00T \\sim O3 \\sim O0 \\sim O4 \\sim
O01T \\sim N02Q \\sim C100 \\sim C1H \\sim C02K \\sim C1F \\sim C02S \\sim C03Y
\\sim C79A \\sim C80A \\sim C02X \\sim C1G \\sim C1I \\sim C04K \\sim C77A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C03A \\sim O004 \\sim O005 \\sim O006 \\sim O00B \\sim O00F \\sim N00P \\sim
O013 \\sim N01X \\sim C01K \\sim C01Z \\sim C02H \\sim C030 \\sim C029 \\sim
C02Q \\sim C03G \\sim C02E \\sim C03D \\sim C02F \\sim C02M \\sim C02O \\sim
C03H \\sim C03U \\sim C03K \\sim C042 \\sim C049 \\sim C03B \\sim C101 \\sim
O00G \\sim C1T \\sim C1R \\sim N01Y \\sim O5 \\sim O00C \\sim O6 \\sim O7 \\sim
O8 \\sim N00Q \\sim C01L \\sim C03L \\sim C1S \\sim C02I \\sim C1M \\sim C1N
\\sim C01{ \\sim C1O \\sim C03V \\sim C1P \\sim C1Q \\sim C02G \\sim C02N \\sim
C02P: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C37 \\sim C41 \\sim C42 \\sim C43 \\sim C42A \\sim C43A \\sim C41A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C67 \\sim C71 \\sim C72 \\sim C73 \\sim C72A \\sim C71A \\sim C73A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C30A)=Sof(H30D)=Sof(H30E)=Sof(H30F)=Sof(C27A)=Sof(C98A)=Sof(H98D)=
 Sof(H98E)=Sof(H98F)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=1-FVAR(1)
 Sof(C27)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C30)=Sof(H30A)=Sof(H30B)=
 Sof(H30C)=Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=FVAR(1)
 Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C97A)=Sof(H97D)=Sof(H97E)=Sof(H97F)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=FVAR(2)
 Sof(C78A)=Sof(H78D)=Sof(H78E)=Sof(H78F)=Sof(C96A)=Sof(H96D)=Sof(H96E)=
 Sof(H96F)=Sof(C95A)=Sof(H95D)=Sof(H95E)=Sof(H95F)=1-FVAR(3)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(3)
 Sof(C93A)=Sof(H93D)=Sof(H93E)=Sof(H93F)=Sof(C94A)=Sof(H94D)=Sof(H94E)=
 Sof(H94F)=Sof(C92A)=Sof(H92D)=Sof(H92E)=Sof(H92F)=1-FVAR(4)
 Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=FVAR(4)
 Sof(C76A)=Sof(H76D)=Sof(H76E)=Sof(H76F)=Sof(C74A)=Sof(H74D)=Sof(H74E)=
 Sof(H74F)=Sof(C75A)=Sof(H75D)=Sof(H75E)=Sof(H75F)=1-FVAR(5)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=FVAR(5)
 Sof(O03X)=Sof(Rb)=Sof(O2A)=Sof(O02Y)=Sof(O1)=Sof(O00L)=Sof(O86A)=Sof(N02O)=
 Sof(N0)=Sof(C84A)=Sof(H84C)=Sof(H84D)=Sof(C89A)=Sof(H89C)=Sof(H89D)=Sof(C03P)=
 Sof(H6)=Sof(HG)=Sof(C87A)=Sof(H87C)=Sof(H87D)=Sof(C04B)=Sof(H04U)=Sof(H04V)=
 Sof(C83A)=Sof(H83C)=Sof(H83D)=Sof(C04N)=Sof(H04W)=Sof(H04X)=Sof(C86A)=
 Sof(H86C)=Sof(H86D)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(C85A)=Sof(H85C)=Sof(H85D)=Sof(C90A)=Sof(H90C)=Sof(H90D)=Sof(C0)=Sof(H0A)=
 Sof(H0B)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(C82A)=Sof(H82C)=Sof(H82D)=Sof(C1D)=
 Sof(H1DA)=Sof(H1DB)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(C88A)=Sof(H88C)=Sof(H88D)=
 1-FVAR(6)
 Sof(Rb02)=Sof(O00A)=Sof(O00K)=Sof(N02N)=Sof(O02X)=Sof(C034)=Sof(H03O)=
 Sof(H03P)=Sof(C03F)=Sof(H03Q)=Sof(H03R)=Sof(C03I)=Sof(H03S)=Sof(H03T)=
 Sof(C03O)=Sof(H03U)=Sof(H03V)=Sof(O03W)=Sof(C040)=Sof(H04E)=Sof(H04F)=
 Sof(N044)=Sof(C047)=Sof(H04G)=Sof(H04H)=Sof(C04A)=Sof(H04I)=Sof(H04J)=
 Sof(C04C)=Sof(H04K)=Sof(H04L)=Sof(C04M)=Sof(H04M)=Sof(H04N)=Sof(C83)=Sof(H83A)=
 Sof(H83B)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(O86)=
 Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(O2)=Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(C88)=
 Sof(H88A)=Sof(H88B)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(C90)=Sof(H90A)=Sof(H90B)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=FVAR(6)
 Sof(C04F)=Sof(H04Y)=Sof(HH)=Sof(Rb1)=Sof(O00T)=Sof(O3)=Sof(O0)=Sof(O4)=
 Sof(O01T)=Sof(O00O)=Sof(N02Q)=Sof(N03N)=Sof(C100)=Sof(H10A)=Sof(H10B)=Sof(C1F)=
 Sof(H1FA)=Sof(H1FB)=Sof(C02S)=Sof(H02U)=Sof(H02V)=Sof(C03Y)=Sof(H8)=Sof(HI)=
 Sof(C79A)=Sof(H79C)=Sof(H79D)=Sof(C80A)=Sof(H80C)=Sof(H80D)=Sof(C02X)=
 Sof(H02W)=Sof(H02X)=Sof(C1G)=Sof(H1GA)=Sof(H1GB)=Sof(C1H)=Sof(H1HA)=Sof(H1HB)=
 Sof(C1I)=Sof(H1IA)=Sof(H1IB)=Sof(C02K)=Sof(H02Y)=Sof(HJ)=Sof(C1J)=Sof(H1JA)=
 Sof(H1JB)=Sof(C1K)=Sof(H1KA)=Sof(H1KB)=Sof(C04K)=Sof(H04Z)=Sof(HK)=Sof(C77A)=
 Sof(H77C)=Sof(H77D)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(C81A)=Sof(H81C)=Sof(H81D)=
 1-FVAR(7)
 Sof(Rb03)=Sof(O009)=Sof(O00J)=Sof(O00N)=Sof(O00S)=Sof(O01S)=Sof(O026)=
 Sof(C02J)=Sof(H02O)=Sof(H02P)=Sof(N02P)=Sof(C02R)=Sof(H02Q)=Sof(H02R)=
 Sof(C02W)=Sof(H02S)=Sof(H02T)=Sof(C032)=Sof(H03W)=Sof(H03X)=Sof(C03E)=
 Sof(H03Y)=Sof(H)=Sof(C03J)=Sof(H03Z)=Sof(HA)=Sof(N03M)=Sof(C03Q)=Sof(H03)=
 Sof(HB)=Sof(C03R)=Sof(H1)=Sof(HC)=Sof(C03S)=Sof(H2)=Sof(HD)=Sof(C03T)=Sof(H4)=
 Sof(HE)=Sof(C03X)=Sof(H5)=Sof(HF)=Sof(C04D)=Sof(H04O)=Sof(H04P)=Sof(C04E)=
 Sof(H04Q)=Sof(H04R)=Sof(C04J)=Sof(H04S)=Sof(H04T)=Sof(C79)=Sof(H79A)=Sof(H79B)=
 Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(C81)=Sof(H81A)=
 Sof(H81B)=FVAR(7)
 Sof(C101)=Sof(H10C)=Sof(H10D)=Sof(Rb2)=Sof(O5)=Sof(O00C)=Sof(O6)=Sof(O7)=
 Sof(O8)=Sof(O00G)=Sof(N00Q)=Sof(N01Y)=Sof(C02I)=Sof(H02Z)=Sof(HL)=Sof(C1M)=
 Sof(H1MA)=Sof(H1MB)=Sof(C03B)=Sof(H9)=Sof(HM)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=
 Sof(C01L)=Sof(H01G)=Sof(H01H)=Sof(C01{)=Sof(H01I)=Sof(H01J)=Sof(C1O)=Sof(H1OA)=
 Sof(H1OB)=Sof(C03V)=Sof(H11)=Sof(HN)=Sof(C1P)=Sof(H1PA)=Sof(H1PB)=Sof(C1Q)=
 Sof(H1QA)=Sof(H1QB)=Sof(C1R)=Sof(H1RA)=Sof(H1RB)=Sof(C02G)=Sof(H02)=Sof(HO)=
 Sof(C02N)=Sof(H12)=Sof(HP)=Sof(C02P)=Sof(H14)=Sof(HQ)=Sof(C03L)=Sof(H15)=
 Sof(HR)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=Sof(C1T)=Sof(H1TA)=Sof(H1TB)=1-FVAR(8)
 Sof(Rb01)=Sof(O004)=Sof(O005)=Sof(O006)=Sof(O00B)=Sof(O00F)=Sof(N00P)=
 Sof(O013)=Sof(C01K)=Sof(H01C)=Sof(H01D)=Sof(N01X)=Sof(C01Z)=Sof(H01E)=
 Sof(H01F)=Sof(C029)=Sof(H02A)=Sof(H02B)=Sof(C02E)=Sof(H02C)=Sof(H02D)=
 Sof(C02F)=Sof(H02E)=Sof(H02F)=Sof(C02H)=Sof(H02G)=Sof(H02H)=Sof(C02M)=
 Sof(H02I)=Sof(H02J)=Sof(C02O)=Sof(H02K)=Sof(H02L)=Sof(C02Q)=Sof(H02M)=
 Sof(H02N)=Sof(C030)=Sof(H03A)=Sof(H03B)=Sof(C03A)=Sof(H03C)=Sof(H03D)=
 Sof(C03D)=Sof(H03E)=Sof(H03F)=Sof(C03G)=Sof(H03G)=Sof(H03H)=Sof(C03H)=
 Sof(H03I)=Sof(H03J)=Sof(C03K)=Sof(H03K)=Sof(H03L)=Sof(C03U)=Sof(H03M)=
 Sof(H03N)=Sof(C042)=Sof(H04A)=Sof(H04B)=Sof(C049)=Sof(H04C)=Sof(H04D)=FVAR(8)
 Sof(C42A)=Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C43A)=Sof(H43D)=Sof(H43E)=
 Sof(H43F)=Sof(C41A)=Sof(H41D)=Sof(H41E)=Sof(H41F)=1-FVAR(9)
 Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(9)
 Sof(C72A)=Sof(H72D)=Sof(H72E)=Sof(H72F)=Sof(C71A)=Sof(H71D)=Sof(H71E)=
 Sof(H71F)=Sof(C73A)=Sof(H73D)=Sof(H73E)=Sof(H73F)=1-FVAR(10)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=FVAR(10)
5.a Secondary CH2 refined with riding coordinates:
 C01K(H01C,H01D), C01Z(H01E,H01F), C029(H02A,H02B), C02E(H02C,H02D), C02F(H02E,
 H02F), C02H(H02G,H02H), C02J(H02O,H02P), C02M(H02I,H02J), C02O(H02K,H02L),
 C02Q(H02M,H02N), C02R(H02Q,H02R), C02W(H02S,H02T), C030(H03A,H03B), C032(H03W,
 H03X), C034(H03O,H03P), C03A(H03C,H03D), C03D(H03E,H03F), C03E(H03Y,H),
 C03F(H03Q,H03R), C03G(H03G,H03H), C03H(H03I,H03J), C03I(H03S,H03T), C03J(H03Z,
 HA), C03K(H03K,H03L), C03O(H03U,H03V), C03Q(H03,HB), C03R(H1,HC), C03S(H2,HD),
 C03T(H4,HE), C03U(H03M,H03N), C03X(H5,HF), C040(H04E,H04F), C042(H04A,H04B),
 C047(H04G,H04H), C049(H04C,H04D), C04A(H04I,H04J), C04C(H04K,H04L), C04D(H04O,
 H04P), C04E(H04Q,H04R), C04J(H04S,H04T), C04M(H04M,H04N), C79(H79A,H79B),
 C83(H83A,H83B), C77(H77A,H77B), C80(H80A,H80B), C82(H82A,H82B), C84(H84A,H84B),
  C81(H81A,H81B), C85(H85A,H85B), C86(H86A,H86B), C88(H88A,H88B), C87(H87A,
 H87B), C90(H90A,H90B), C89(H89A,H89B), C84A(H84C,H84D), C89A(H89C,H89D),
 C03P(H6,HG), C87A(H87C,H87D), C04B(H04U,H04V), C83A(H83C,H83D), C04N(H04W,
 H04X), C86A(H86C,H86D), C99(H99A,H99B), C1B(H1BA,H1BB), C85A(H85C,H85D),
 C90A(H90C,H90D), C0(H0A,H0B), C1C(H1CA,H1CB), C82A(H82C,H82D), C1D(H1DA,H1DB),
 C1E(H1EA,H1EB), C88A(H88C,H88D), C04F(H04Y,HH), C100(H10A,H10B), C1F(H1FA,
 H1FB), C02S(H02U,H02V), C03Y(H8,HI), C79A(H79C,H79D), C80A(H80C,H80D),
 C02X(H02W,H02X), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB), C02K(H02Y,HJ),
  C1J(H1JA,H1JB), C1K(H1KA,H1KB), C04K(H04Z,HK), C77A(H77C,H77D), C1L(H1LA,
 H1LB), C81A(H81C,H81D), C101(H10C,H10D), C02I(H02Z,HL), C1M(H1MA,H1MB),
 C03B(H9,HM), C1N(H1NA,H1NB), C01L(H01G,H01H), C01{(H01I,H01J), C1O(H1OA,H1OB),
 C03V(H11,HN), C1P(H1PA,H1PB), C1Q(H1QA,H1QB), C1R(H1RA,H1RB), C02G(H02,HO),
 C02N(H12,HP), C02P(H14,HQ), C03L(H15,HR), C1S(H1SA,H1SB), C1T(H1TA,H1TB)
5.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C), C94(H94A,H94B,H94C), C93(H93A,H93B,H93C), C96(H96A,H96B,
 H96C), C92(H92A,H92B,H92C), C30A(H30D,H30E,H30F), C26A(H26D,H26E,H26F),
 C96A(H96D,H96E,H96F), C95A(H95D,H95E,H95F), C94A(H94D,H94E,H94F), C92A(H92D,
 H92E,H92F), C76A(H76D,H76E,H76F), C74A(H74D,H74E,H74F), C75A(H75D,H75E,H75F)
5.c Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00U(H00U), C00Y(H00Y), C015(H015), C016(H016), C01A(H01A),
 C01B(H01B), C19(H19), C48(H48), C13(H13), C58(H58), C21(H21), C24(H24),
 C54(H54), C59(H59), C49(H49), C50(H50), C64(H64), C3(H3), C7(H7), C10(H10),
 C55(H55), C52(H52), C56(H56), C51(H51), C53(H53), C65(H65), C60(H60), C61(H61),
  C57(H57)
5.d Idealised Me refined as rotating group:
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C71(H71A,H71B,H71C), C25(H25A,
 H25B,H25C), C26(H26A,H26B,H26C), C72(H72A,H72B,H72C), C78(H78A,H78B,H78C),
 C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C73(H73A,H73B,H73C), C76(H76A,H76B,
 H76C), C30(H30A,H30B,H30C), C97(H97A,H97B,H97C), C95(H95A,H95B,H95C), C98(H98A,
 H98B,H98C), C98A(H98D,H98E,H98F), C1A(H1AA,H1AB,H1AC), C25A(H25D,H25E,H25F),
 C97A(H97D,H97E,H97F), C78A(H78D,H78E,H78F), C93A(H93D,H93E,H93F), C42A(H42D,
 H42E,H42F), C43A(H43D,H43E,H43F), C41A(H41D,H41E,H41F), C72A(H72D,H72E,H72F),
 C71A(H71D,H71E,H71F), C73A(H73D,H73E,H73F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              52790
_shelx_fab_checksum              66012
_olex2_submission_special_instructions 'No special instructions were received'