Reversible structural rearrangement of π-expanded cyclooctatetraene upon two-fold reduction with alkali metals
Zhou, Zheng; Zhu, Yikun; Wei, Zheng; Bergner, John; Neiß, Christian; Doloczki, Susanne; Görling, Andreas; Kivala, Milan; Petrukhina, Marina A.; Chemical Communications  (2022) –; doi:10.1039/D2CC00218C

data_7129726
_publ_section_title
;
 Reversible structural rearrangement of \p-expanded cyclooctatetraene upon
 two-fold reduction with alkali metals
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC00218C
_journal_year                    2022
_chemical_formula_moiety         '2(C20 H40 Na O8), 1(C72 H48), 2(C6 H14)'
_chemical_formula_sum            'C124 H152 Na2 O19'
_chemical_formula_weight         1992.43
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-05-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-10-21 deposited with the CCDC.	2022-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.197(3)
_cell_length_b                   57.995(11)
_cell_length_c                   15.630(3)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      2.81
_cell_volume                     11191(4)
_computing_cell_refinement       'SAINT V8.38A (bruker, 2016)'
_computing_data_collection       'APEX3 v.2017.3-0 (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1396
_diffrn_reflns_av_unetI/netI     0.1657
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       69
_diffrn_reflns_limit_k_min       -69
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            151540
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.420
_diffrn_reflns_theta_min         2.720
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  0.7028
_exptl_absorpt_correction_T_min  0.6119
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for 
absorption correction. wR2(int) was 0.0742 
before and 0.0642 after correction. The 
Ratio of minimum to maximum transmission is 
0.8707. The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_description       plate
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.1(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3466
_refine_ls_number_reflns         41044
_refine_ls_number_restraints     7996
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.1749
_refine_ls_R_factor_gt           0.0764
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0804P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1802
_reflns_Friedel_coverage         0.974
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.992
_reflns_number_gt                20705
_reflns_number_total             41044
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2cc00218c2.cif
_cod_data_source_block           3
_cod_database_code               7129726
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.997
_shelx_estimated_absorpt_t_min   0.983
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.9(5)
 0.1(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C07T-C07S = C07S-C07Q = C07Q-C07K
 1.54 with sigma of 0.02
 O04C-C07K = O04C-C07T
 1.43 with sigma of 0.02
 O03F-C07P = O03F-C0AA
 1.43 with sigma of 0.02
 C07P-C07N = C1AA-C07N = C1AA-C0AA
 1.54 with sigma of 0.02
 O0AA-C8AA = O00M-C05S = O00M-C04Q = O0AA-C7AA
 1.43 with sigma of 0.02
 C8AA-C07I = C07H-C05S = C075-C04Q = C7AA-C0 = C07I-C0 = C07H-C075
 1.54 with sigma of 0.02
 O023-C06L = O023-C04I
 1.43 with sigma of 0.02
 C054-C04I = C064-C054 = C06L-C064
 1.54 with sigma of 0.02
 O02N-C06X = O02O-C0BA = O02N-C06Q = O02O-C06R
 1.43 with sigma of 0.02
 C07D-C06X = C0BA-C07E = C0GA-C06R = C074-C06Q = C0GA-C07E = C07D-C074
 1.54 with sigma of 0.02
 C073-C06Z = C06U-C06K = C079-C05T = C06V-C055 = C078-C05K = C04V-C04T
 1.54 with sigma of 0.02
 O02S-C073 = O02S-C06U = O00G-C06K = O00G-C05T = O02M-C079 = O02M-C06V = O00N-
 C055 = O00N-C04T = O010-C04V = O010-C05K = O00Y-C078 = O00Y-C06Z
 1.43 with sigma of 0.02
 O021-C06T = O021-C057
 1.43 with sigma of 0.02
 C06T-C05P = C05P-C04P = C057-C04P
 1.54 with sigma of 0.02
 C077-C06O = C06B-C05V = C04G-C037 = C06G-C05R = C076-C061 = C05X-C05M
 1.54 with sigma of 0.02
 O00P-C05X = O00P-C076 = O00X-C061 = O00X-C05R = O00L-C06G = O00L-C04G = O006-
 C037 = O006-C06B = O00V-C05V = O00V-C077 = O01M-C06O = O01M-C05M
 1.43 with sigma of 0.02
 C068-C05E = C05O-C05L = C04E-C02T = C04J-C01D = C03I-C030 = C048-C040
 1.54 with sigma of 0.02
 O00J-C05L = O00J-C04E = O005-C02T = O005-C01D = O00D-C04J = O00D-C030 = O00A-
 C03I = O00A-C048 = O00F-C040 = O00F-C05E = O00H-C068 = O00H-C05O
 1.43 with sigma of 0.02
 O00K-C06S = O00K-C069
 1.43 with sigma of 0.02
 C06S-C06I = C06Y-C06I = C06Y-C069
 1.54 with sigma of 0.02
 O0BA-C4HA = O0BA-C4DA
 1.43 with sigma of 0.02
 C5DA-C4HA = C5DA-C3DA = C4DA-C3DA
 1.54 with sigma of 0.02
 C03T-C03J = C04X-C04D = C03K-C032 = C05I-C04W = C05J-C05B = C03V-C034
 1.54 with sigma of 0.02
 O00B-C03T = O00B-C032 = O008-C03J = O008-C04D = O007-C04X = O007-C034 = O00C-
 C03V = O00C-C05B = O00I-C05J = O00I-C05I = O009-C04W = O009-C03K
 1.43 with sigma of 0.02
 C0AB-C6AA
 2.3 with sigma of 0.02
 C07P-C0AA
 2.3 with sigma of 0.02
 C1AA-C0AA
 1.54 with sigma of 0.02
 C0AB-C1AB
 1.54 with sigma of 0.02
 O04C-C07K \\sim O04D-C2AA
 with sigma of 0.02
 O04C-C07T \\sim O04D-C5AA
 with sigma of 0.02
 C07K-C07Q \\sim C2AA-C3AA
 with sigma of 0.02
 C07Q-C07S \\sim C3AA-C4AA
 with sigma of 0.02
 C07S-C07T \\sim C4AA-C5AA
 with sigma of 0.02
 O04C-C07Q \\sim O04D-C3AA
 with sigma of 0.04
 O04C-C07S \\sim O04D-C4AA
 with sigma of 0.04
 C07K-C07S \\sim C2AA-C4AA
 with sigma of 0.04
 C07K-C07T \\sim C2AA-C5AA
 with sigma of 0.04
 C07Q-C07T \\sim C3AA-C5AA
 with sigma of 0.04
 O03F-C07P \\sim O03G-C6AA
 with sigma of 0.02
 O03F-C0AA \\sim O03G-C0AB
 with sigma of 0.02
 C07N-C07P \\sim C07O-C6AA
 with sigma of 0.02
 C07N-C1AA \\sim C07O-C1AB
 with sigma of 0.02
 C0AA-C1AA \\sim C0AB-C1AB
 with sigma of 0.02
 O03F-C07N \\sim O03G-C07O
 with sigma of 0.04
 O03F-C1AA \\sim O03G-C1AB
 with sigma of 0.04
 C07N-C0AA \\sim C07O-C0AB
 with sigma of 0.04
 C07P-C0AA \\sim C6AA-C0AB
 with sigma of 0.04
 C07P-C1AA \\sim C6AA-C1AB
 with sigma of 0.04
 O00M-C04Q \\sim O0AA-C7AA
 with sigma of 0.02
 O00M-C05S \\sim O0AA-C8AA
 with sigma of 0.02
 C04Q-C075 \\sim C7AA-C0
 with sigma of 0.02
 C05S-C07H \\sim C8AA-C07I
 with sigma of 0.02
 C075-C07H \\sim C0-C07I
 with sigma of 0.02
 O00M-C075 \\sim O0AA-C0
 with sigma of 0.04
 O00M-C07H \\sim O0AA-C07I
 with sigma of 0.04
 C04Q-C05S \\sim C7AA-C8AA
 with sigma of 0.04
 C04Q-C07H \\sim C7AA-C07I
 with sigma of 0.04
 C05S-C075 \\sim C8AA-C0
 with sigma of 0.04
 O023-C04I \\sim O0-C9AA
 with sigma of 0.02
 O023-C06L \\sim O0-C06M
 with sigma of 0.02
 C04I-C054 \\sim C9AA-C8FA
 with sigma of 0.02
 C054-C064 \\sim C8FA-C9FA
 with sigma of 0.02
 C064-C06L \\sim C9FA-C06M
 with sigma of 0.02
 O023-C054 \\sim O0-C8FA
 with sigma of 0.04
 O023-C064 \\sim O0-C9FA
 with sigma of 0.04
 C04I-C064 \\sim C9AA-C9FA
 with sigma of 0.04
 C04I-C06L \\sim C9AA-C06M
 with sigma of 0.04
 C054-C06L \\sim C8FA-C06M
 with sigma of 0.04
 O02N-C06Q \\sim O02O-C06R
 with sigma of 0.02
 O02N-C06X \\sim O02O-C0BA
 with sigma of 0.02
 C06Q-C074 \\sim C06R-C0GA
 with sigma of 0.02
 C06X-C07D \\sim C0BA-C07E
 with sigma of 0.02
 C074-C07D \\sim C0GA-C07E
 with sigma of 0.02
 O02N-C074 \\sim O02O-C0GA
 with sigma of 0.04
 O02N-C07D \\sim O02O-C07E
 with sigma of 0.04
 C06Q-C06X \\sim C06R-C0BA
 with sigma of 0.04
 C06Q-C07D \\sim C06R-C07E
 with sigma of 0.04
 C06X-C074 \\sim C0BA-C0GA
 with sigma of 0.04
 O00G-C05T \\sim O1AA-C05U
 with sigma of 0.02
 O00G-C06K \\sim O1AA-C4BA
 with sigma of 0.02
 O00N-C04T \\sim O00O-C1BA
 with sigma of 0.02
 O00N-C055 \\sim O00O-C1GA
 with sigma of 0.02
 O00Y-C06Z \\sim O00Z-C06{
 with sigma of 0.02
 O00Y-C078 \\sim O00Z-C4GA
 with sigma of 0.02
 O010-C04V \\sim O1-C2BA
 with sigma of 0.02
 O010-C05K \\sim O1-C3BA
 with sigma of 0.02
 O02M-C06V \\sim O2AA-C06W
 with sigma of 0.02
 O02M-C079 \\sim O2AA-C3GA
 with sigma of 0.02
 O02S-C06U \\sim O02T-C5BA
 with sigma of 0.02
 O02S-C073 \\sim O02T-C2GA
 with sigma of 0.02
 C04T-C04V \\sim C1BA-C2BA
 with sigma of 0.02
 C055-C06V \\sim C1GA-C06W
 with sigma of 0.02
 C05K-C078 \\sim C3BA-C4GA
 with sigma of 0.02
 C05T-C079 \\sim C05U-C3GA
 with sigma of 0.02
 C06K-C06U \\sim C4BA-C5BA
 with sigma of 0.02
 C06Z-C073 \\sim C06{-C2GA
 with sigma of 0.02
 O00G-C06U \\sim O1AA-C5BA
 with sigma of 0.04
 O00G-C079 \\sim O1AA-C3GA
 with sigma of 0.04
 O00N-C04V \\sim O00O-C2BA
 with sigma of 0.04
 O00N-C06V \\sim O00O-C06W
 with sigma of 0.04
 O00Y-C05K \\sim O00Z-C3BA
 with sigma of 0.04
 O00Y-C073 \\sim O00Z-C2GA
 with sigma of 0.04
 O010-C04T \\sim O1-C1BA
 with sigma of 0.04
 O010-C078 \\sim O1-C4GA
 with sigma of 0.04
 O02M-C055 \\sim O2AA-C1GA
 with sigma of 0.04
 O02M-C05T \\sim O2AA-C05U
 with sigma of 0.04
 O02S-C06K \\sim O02T-C4BA
 with sigma of 0.04
 O02S-C06Z \\sim O02T-C06{
 with sigma of 0.04
 C04T-C055 \\sim C1BA-C1GA
 with sigma of 0.04
 C04V-C05K \\sim C2BA-C3BA
 with sigma of 0.04
 C05T-C06K \\sim C05U-C4BA
 with sigma of 0.04
 C06U-C073 \\sim C5BA-C2GA
 with sigma of 0.04
 C06V-C079 \\sim C06W-C3GA
 with sigma of 0.04
 C06Z-C078 \\sim C06{-C4GA
 with sigma of 0.04
 O021-C057 \\sim O021-C5GA
 with sigma of 0.02
 O021-C06T \\sim O021-C8BA
 with sigma of 0.02
 C04P-C057 \\sim C6BA-C5GA
 with sigma of 0.02
 C04P-C05P \\sim C6BA-C7BA
 with sigma of 0.02
 C05P-C06T \\sim C7BA-C8BA
 with sigma of 0.02
 O021-C04P \\sim O021-C6BA
 with sigma of 0.04
 O021-C05P \\sim O021-C7BA
 with sigma of 0.04
 C04P-C06T \\sim C6BA-C8BA
 with sigma of 0.04
 C057-C05P \\sim C5GA-C7BA
 with sigma of 0.04
 O006-C037 \\sim O2-C6GA
 with sigma of 0.02
 O006-C06B \\sim O2-C3CA
 with sigma of 0.02
 O00L-C04G \\sim O3AA-C9BA
 with sigma of 0.02
 O00L-C06G \\sim O3AA-C4CA
 with sigma of 0.02
 O00P-C05X \\sim O00Q-C2CA
 with sigma of 0.02
 O00P-C076 \\sim O00Q-C8GA
 with sigma of 0.02
 O00V-C05V \\sim O00W-C05W
 with sigma of 0.02
 O00V-C077 \\sim O00W-C9GA
 with sigma of 0.02
 O00X-C05R \\sim O4AA-C1CA
 with sigma of 0.02
 O00X-C061 \\sim O4AA-C7GA
 with sigma of 0.02
 O01M-C05M \\sim O01N-C0CA
 with sigma of 0.02
 O01M-C06O \\sim O01N-C06P
 with sigma of 0.02
 C037-C04G \\sim C6GA-C9BA
 with sigma of 0.02
 C05M-C05X \\sim C0CA-C2CA
 with sigma of 0.02
 C05R-C06G \\sim C1CA-C4CA
 with sigma of 0.02
 C05V-C06B \\sim C05W-C3CA
 with sigma of 0.02
 C061-C076 \\sim C7GA-C8GA
 with sigma of 0.02
 C06O-C077 \\sim C06P-C9GA
 with sigma of 0.02
 O006-C04G \\sim O2-C9BA
 with sigma of 0.04
 O006-C05V \\sim O2-C05W
 with sigma of 0.04
 O00L-C037 \\sim O3AA-C6GA
 with sigma of 0.04
 O00L-C05R \\sim O3AA-C1CA
 with sigma of 0.04
 O00P-C05M \\sim O00Q-C0CA
 with sigma of 0.04
 O00P-C061 \\sim O00Q-C7GA
 with sigma of 0.04
 O00V-C06B \\sim O00W-C3CA
 with sigma of 0.04
 O00V-C06O \\sim O00W-C06P
 with sigma of 0.04
 O00X-C06G \\sim O4AA-C4CA
 with sigma of 0.04
 O00X-C076 \\sim O4AA-C8GA
 with sigma of 0.04
 O01M-C05X \\sim O01N-C2CA
 with sigma of 0.04
 O01M-C077 \\sim O01N-C9GA
 with sigma of 0.04
 C037-C06B \\sim C6GA-C3CA
 with sigma of 0.04
 C04G-C06G \\sim C9BA-C4CA
 with sigma of 0.04
 C05M-C06O \\sim C0CA-C06P
 with sigma of 0.04
 C05R-C061 \\sim C1CA-C7GA
 with sigma of 0.04
 C05V-C077 \\sim C05W-C9GA
 with sigma of 0.04
 C05X-C076 \\sim C2CA-C8GA
 with sigma of 0.04
 O005-C01D \\sim O3-C0DA
 with sigma of 0.02
 O005-C02T \\sim O3-C1DA
 with sigma of 0.02
 O00A-C03I \\sim O5AA-C5CA
 with sigma of 0.02
 O00A-C048 \\sim O5AA-C2HA
 with sigma of 0.02
 O00D-C030 \\sim O6AA-C0HA
 with sigma of 0.02
 O00D-C04J \\sim O6AA-C6CA
 with sigma of 0.02
 O00F-C040 \\sim O7AA-C1HA
 with sigma of 0.02
 O00F-C05E \\sim O7AA-C7CA
 with sigma of 0.02
 O00H-C05O \\sim O8AA-C9CA
 with sigma of 0.02
 O00H-C068 \\sim O8AA-C3HA
 with sigma of 0.02
 O00J-C04E \\sim O9AA-C2DA
 with sigma of 0.02
 O00J-C05L \\sim O9AA-C8CA
 with sigma of 0.02
 C01D-C04J \\sim C0DA-C6CA
 with sigma of 0.02
 C02T-C04E \\sim C1DA-C2DA
 with sigma of 0.02
 C030-C03I \\sim C0HA-C5CA
 with sigma of 0.02
 C040-C048 \\sim C1HA-C2HA
 with sigma of 0.02
 C05E-C068 \\sim C7CA-C3HA
 with sigma of 0.02
 C05L-C05O \\sim C8CA-C9CA
 with sigma of 0.02
 O005-C04E \\sim O3-C2DA
 with sigma of 0.04
 O005-C04J \\sim O3-C6CA
 with sigma of 0.04
 O00A-C030 \\sim O5AA-C0HA
 with sigma of 0.04
 O00A-C040 \\sim O5AA-C1HA
 with sigma of 0.04
 O00D-C01D \\sim O6AA-C0DA
 with sigma of 0.04
 O00D-C03I \\sim O6AA-C5CA
 with sigma of 0.04
 O00F-C048 \\sim O7AA-C2HA
 with sigma of 0.04
 O00F-C068 \\sim O7AA-C3HA
 with sigma of 0.04
 O00H-C05E \\sim O8AA-C7CA
 with sigma of 0.04
 O00H-C05L \\sim O8AA-C8CA
 with sigma of 0.04
 O00J-C02T \\sim O9AA-C1DA
 with sigma of 0.04
 O00J-C05O \\sim O9AA-C9CA
 with sigma of 0.04
 C01D-C02T \\sim C0DA-C1DA
 with sigma of 0.04
 C030-C04J \\sim C0HA-C6CA
 with sigma of 0.04
 C03I-C048 \\sim C5CA-C2HA
 with sigma of 0.04
 C040-C05E \\sim C1HA-C7CA
 with sigma of 0.04
 C04E-C05L \\sim C2DA-C8CA
 with sigma of 0.04
 C05O-C068 \\sim C9CA-C3HA
 with sigma of 0.04
 O00K-C069 \\sim O0BA-C4HA
 with sigma of 0.02
 O00K-C06S \\sim O0BA-C4DA
 with sigma of 0.02
 C069-C06Y \\sim C4HA-C5DA
 with sigma of 0.02
 C06I-C06S \\sim C3DA-C4DA
 with sigma of 0.02
 C06I-C06Y \\sim C3DA-C5DA
 with sigma of 0.02
 O00K-C06I \\sim O0BA-C3DA
 with sigma of 0.04
 O00K-C06Y \\sim O0BA-C5DA
 with sigma of 0.04
 C069-C06I \\sim C4HA-C3DA
 with sigma of 0.04
 C069-C06S \\sim C4HA-C4DA
 with sigma of 0.04
 C06S-C06Y \\sim C4DA-C5DA
 with sigma of 0.04
 C56-C19 \\sim C56-C6DA
 with sigma of 0.02
 C19-C24 \\sim C6DA-C5HA
 with sigma of 0.02
 C19-C20 \\sim C6DA-C0EA
 with sigma of 0.02
 C24-C23 \\sim C5HA-C9DA
 with sigma of 0.02
 C22-C21 \\sim C7DA-C8DA
 with sigma of 0.02
 C22-C23 \\sim C7DA-C9DA
 with sigma of 0.02
 C21-C20 \\sim C8DA-C0EA
 with sigma of 0.02
 C56-C24 \\sim C56-C5HA
 with sigma of 0.04
 C56-C20 \\sim C56-C0EA
 with sigma of 0.04
 C19-C21 \\sim C6DA-C8DA
 with sigma of 0.04
 C19-C23 \\sim C6DA-C9DA
 with sigma of 0.04
 C24-C22 \\sim C5HA-C7DA
 with sigma of 0.04
 C24-C20 \\sim C5HA-C0EA
 with sigma of 0.04
 C22-C20 \\sim C7DA-C0EA
 with sigma of 0.04
 C21-C23 \\sim C8DA-C9DA
 with sigma of 0.04
 C24-C19 \\sim C6DA-C5HA \\sim C9DA-C5HA \\sim C23-C24 \\sim C23-C22 \\sim
C9DA-C7DA \\sim C8DA-C7DA ~
 C21-C22 \\sim C20-C21 \\sim C8DA-C0EA \\sim C6DA-C0EA \\sim C20-C19
 with sigma of 0.02
 C49A-C1A \\sim C49A-C1EA
 with sigma of 0.02
 C1A-C2A \\sim C1EA-C2EA
 with sigma of 0.02
 C1A-C6A \\sim C1EA-C6HA
 with sigma of 0.02
 C2A-C3A \\sim C2EA-C3EA
 with sigma of 0.02
 C6A-C5A \\sim C6HA-C4EA
 with sigma of 0.02
 C3A-C4A \\sim C3EA-C5EA
 with sigma of 0.02
 C5A-C4A \\sim C4EA-C5EA
 with sigma of 0.02
 C49A-C2A \\sim C49A-C2EA
 with sigma of 0.04
 C49A-C6A \\sim C49A-C6HA
 with sigma of 0.04
 C1A-C3A \\sim C1EA-C3EA
 with sigma of 0.04
 C1A-C5A \\sim C1EA-C4EA
 with sigma of 0.04
 C2A-C6A \\sim C2EA-C6HA
 with sigma of 0.04
 C2A-C4A \\sim C2EA-C5EA
 with sigma of 0.04
 C6A-C4A \\sim C6HA-C5EA
 with sigma of 0.04
 C3A-C5A \\sim C3EA-C4EA
 with sigma of 0.04
 C1EA-C6HA \\sim C6A-C1A \\sim C4EA-C6HA \\sim C5A-C6A \\sim C4A-C5A \\sim
C5EA-C4EA \\sim C5EA-C3EA ~
 C4A-C3A \\sim C3EA-C2EA \\sim C3A-C2A \\sim C2EA-C1EA \\sim C2A-C1A
 with sigma of 0.02
 O007-C034 \\sim O4-C1B
 with sigma of 0.02
 O007-C04X \\sim O4-C2FA
 with sigma of 0.02
 O008-C03J \\sim O5-C6EA
 with sigma of 0.02
 O008-C04D \\sim O5-C0FA
 with sigma of 0.02
 O009-C03K \\sim O6-C7EA
 with sigma of 0.02
 O009-C04W \\sim O6-C1FA
 with sigma of 0.02
 O00B-C032 \\sim O1BA-C8HA
 with sigma of 0.02
 O00B-C03T \\sim O1BA-C8EA
 with sigma of 0.02
 O00C-C03V \\sim O2BA-C9EA
 with sigma of 0.02
 O00C-C05B \\sim O2BA-C3FA
 with sigma of 0.02
 O00I-C05I \\sim O3BA-C4FA
 with sigma of 0.02
 O00I-C05J \\sim O3BA-C5FA
 with sigma of 0.02
 C032-C03K \\sim C8HA-C7EA
 with sigma of 0.02
 C034-C03V \\sim C1B-C9EA
 with sigma of 0.02
 C03J-C03T \\sim C6EA-C8EA
 with sigma of 0.02
 C04D-C04X \\sim C0FA-C2FA
 with sigma of 0.02
 C04W-C05I \\sim C1FA-C4FA
 with sigma of 0.02
 C05B-C05J \\sim C3FA-C5FA
 with sigma of 0.02
 O007-C03V \\sim O4-C9EA
 with sigma of 0.04
 O007-C04D \\sim O4-C0FA
 with sigma of 0.04
 O008-C03T \\sim O5-C8EA
 with sigma of 0.04
 O008-C04X \\sim O5-C2FA
 with sigma of 0.04
 O009-C032 \\sim O6-C8HA
 with sigma of 0.04
 O009-C05I \\sim O6-C4FA
 with sigma of 0.04
 O00B-C03J \\sim O1BA-C6EA
 with sigma of 0.04
 O00B-C03K \\sim O1BA-C7EA
 with sigma of 0.04
 O00C-C034 \\sim O2BA-C1B
 with sigma of 0.04
 O00C-C05J \\sim O2BA-C5FA
 with sigma of 0.04
 O00I-C04W \\sim O3BA-C1FA
 with sigma of 0.04
 O00I-C05B \\sim O3BA-C3FA
 with sigma of 0.04
 C032-C03T \\sim C8HA-C8EA
 with sigma of 0.04
 C034-C04X \\sim C1B-C2FA
 with sigma of 0.04
 C03J-C04D \\sim C6EA-C0FA
 with sigma of 0.04
 C03K-C04W \\sim C7EA-C1FA
 with sigma of 0.04
 C03V-C05B \\sim C9EA-C3FA
 with sigma of 0.04
 C05I-C05J \\sim C4FA-C5FA
 with sigma of 0.04
 C57A-C25A \\sim C57A-C1C
 with sigma of 0.02
 C25A-C30A \\sim C1C-C6FA
 with sigma of 0.02
 C25A-C26A \\sim C1C-C7FA
 with sigma of 0.02
 C30A-C29A \\sim C6FA-C1F
 with sigma of 0.02
 C26A-C27A \\sim C7FA-C1D
 with sigma of 0.02
 C27A-C28A \\sim C1D-C1E
 with sigma of 0.02
 C28A-C29A \\sim C1E-C1F
 with sigma of 0.02
 C57A-C30A \\sim C57A-C6FA
 with sigma of 0.04
 C57A-C26A \\sim C57A-C7FA
 with sigma of 0.04
 C25A-C27A \\sim C1C-C1D
 with sigma of 0.04
 C25A-C29A \\sim C1C-C1F
 with sigma of 0.04
 C30A-C26A \\sim C6FA-C7FA
 with sigma of 0.04
 C30A-C28A \\sim C6FA-C1E
 with sigma of 0.04
 C26A-C28A \\sim C7FA-C1E
 with sigma of 0.04
 C27A-C29A \\sim C1D-C1F
 with sigma of 0.04
4. Uiso/Uaniso restraints and constraints
C70 \\sim C67 \\sim C68 \\sim C52 \\sim C63 \\sim C71 \\sim C60 \\sim C61 \\sim
C36 \\sim C54 \\sim C51 \\sim C7 \\sim C55 \\sim C13 \\sim C3 \\sim C62 \\sim
C31 \\sim C37 \\sim C35 \\sim C1 \\sim C59 \\sim C50 \\sim C58 \\sim C64 \\sim
C8 \\sim C6 \\sim C66 \\sim C49 \\sim C53 \\sim C69 \\sim C26 \\sim C32 \\sim
C25 \\sim C72 \\sim C2 \\sim C12 \\sim C43 \\sim C65 \\sim C39 \\sim C4 \\sim
C9 \\sim C41 \\sim C40 \\sim C56 \\sim C17 \\sim C42 \\sim C38 \\sim C30 \\sim
C27 \\sim C48 \\sim C57 \\sim C16 \\sim C5 \\sim C44 \\sim C11 \\sim C14 \\sim
C15 \\sim C19 \\sim C18 \\sim C10 \\sim C24 \\sim C46 \\sim C22 \\sim C45 \\sim
C21 \\sim C23 \\sim C47 \\sim C20 \\sim C6DA \\sim C5HA \\sim C7DA \\sim C8DA
\\sim C9DA \\sim C0EA \\sim C34 \\sim C33 \\sim C28 \\sim C29 \\sim C7A \\sim
C53A \\sim C52A \\sim C58A \\sim C42A \\sim C54A \\sim C61A \\sim C68A \\sim
C10A \\sim C37A \\sim C49A \\sim C55A \\sim C66A \\sim C11A \\sim C63A \\sim
C9A \\sim C44A \\sim C43A \\sim C59A \\sim C70A \\sim C71A \\sim C41A \\sim
C13A \\sim C56A \\sim C60A \\sim C57A \\sim C50A \\sim C67A \\sim C18A \\sim
C51A \\sim C65A \\sim C38A \\sim C40A \\sim C72A \\sim C69A \\sim C12A \\sim
C8A \\sim C1A \\sim C47A \\sim C17A \\sim C39A \\sim C62A \\sim C64A \\sim C48A
\\sim C19A \\sim C15A \\sim C45A \\sim C25A \\sim C14A \\sim C35A \\sim C2A
\\sim C16A \\sim C36A \\sim C24A \\sim C31A \\sim C21A \\sim C46A \\sim C6A
\\sim C34A \\sim C30A \\sim C32A \\sim C20A \\sim C26A \\sim C3A \\sim C27A
\\sim C33A \\sim C22A \\sim C23A \\sim C5A \\sim C4A \\sim C28A \\sim C29A
\\sim C1EA \\sim C2EA \\sim C6HA \\sim C3EA \\sim C4EA \\sim C5EA \\sim C1C
\\sim C6FA \\sim C7FA \\sim C1D \\sim C1E \\sim C1F: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02
O007 \\sim O008 \\sim O009 \\sim O00B \\sim O00C \\sim O00E \\sim O00I \\sim
O00K \\sim C032 \\sim C034 \\sim C03J \\sim C03K \\sim C03T \\sim C03V \\sim
C04D \\sim C04K \\sim C04W \\sim C04X \\sim C053 \\sim C05A \\sim C05B \\sim
C05I \\sim C05J \\sim C05Z \\sim C069 \\sim C06I \\sim C06S \\sim C06Y \\sim
O0BA \\sim C4HA \\sim C3DA \\sim C4DA \\sim C5DA \\sim O4 \\sim O5 \\sim O6
\\sim O1BA \\sim O2BA \\sim O3BA \\sim C8HA \\sim C1B \\sim C6EA \\sim C7EA
\\sim C8EA \\sim C9EA \\sim C0FA \\sim C1FA \\sim C2FA \\sim C3FA \\sim C4FA
\\sim C5FA \\sim O005 \\sim O00A \\sim O00D \\sim O00F \\sim O00H \\sim O00J
\\sim C01D \\sim O023 \\sim O02N \\sim C02T \\sim C030 \\sim C03I \\sim C040
\\sim C048 \\sim C04E \\sim C04I \\sim C04J \\sim C054 \\sim C05E \\sim C05L
\\sim C05O \\sim C064 \\sim C068 \\sim C06L \\sim C06Q \\sim C06X \\sim C074
\\sim C07D \\sim O0 \\sim C9AA \\sim C8FA \\sim C9FA \\sim C06M \\sim O02O
\\sim C06R \\sim C0BA \\sim C0GA \\sim C07E \\sim O5AA \\sim O6AA \\sim O7AA
\\sim O8AA \\sim O9AA \\sim C0HA \\sim C5CA \\sim C1HA \\sim C2HA \\sim C6CA
\\sim C7CA \\sim C8CA \\sim C9CA \\sim C3HA \\sim O3 \\sim C0DA \\sim C1DA
\\sim C2DA \\sim O00G \\sim O00N \\sim O00Y \\sim O010 \\sim O021 \\sim O02M
\\sim O02S \\sim O03F \\sim C04P \\sim C04T \\sim C04V \\sim C055 \\sim C057
\\sim C05K \\sim C05P \\sim C05T \\sim C06K \\sim C06T \\sim C06U \\sim C06V
\\sim C06Z \\sim C073 \\sim C078 \\sim C079 \\sim C07N \\sim C07P \\sim C0AA
\\sim C1AA \\sim O03G \\sim C07O \\sim C6AA \\sim C0AB \\sim C1AB \\sim O1AA
\\sim O00O \\sim O00Z \\sim O1 \\sim O2AA \\sim O02T \\sim C1BA \\sim C2BA
\\sim C1GA \\sim C3BA \\sim C05U \\sim C4BA \\sim C5BA \\sim C06W \\sim C06{
\\sim C2GA \\sim C3GA \\sim C4GA \\sim C6BA \\sim C5GA \\sim C7BA \\sim C8BA
\\sim O006 \\sim O00L \\sim O00P \\sim O00V \\sim O00X \\sim O01M \\sim C037
\\sim O04C \\sim C04G \\sim C05M \\sim C05R \\sim C05V \\sim C05X \\sim C061
\\sim C06B \\sim C06G \\sim C06O \\sim C076 \\sim C077 \\sim C07K \\sim C07Q
\\sim C07S \\sim C07T \\sim O04D \\sim C2AA \\sim C3AA \\sim C4AA \\sim C5AA
\\sim O2 \\sim O3AA \\sim O00Q \\sim O00W \\sim O4AA \\sim O01N \\sim C6GA
\\sim C9BA \\sim C0CA \\sim C1CA \\sim C05W \\sim C2CA \\sim C7GA \\sim C3CA
\\sim C4CA \\sim C06P \\sim C8GA \\sim C9GA \\sim O00M \\sim C04Q \\sim C05S
\\sim C075 \\sim C07H \\sim O0AA \\sim C7AA \\sim C8AA \\sim C0 \\sim C07I:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O006 \\sim O00L \\sim O00P \\sim O00V \\sim O00X \\sim O01M \\sim C037 \\sim
C04G \\sim C05M \\sim C05R \\sim C05V \\sim C05X \\sim C061 \\sim C06B \\sim
C06G \\sim C06O \\sim C076 \\sim C077 \\sim O2 \\sim O3AA \\sim O00Q \\sim O00W
\\sim O4AA \\sim O01N \\sim C6GA \\sim C9BA \\sim C0CA \\sim C1CA \\sim C05W
\\sim C2CA \\sim C7GA \\sim C3CA \\sim C4CA \\sim C06P \\sim C8GA \\sim C9GA:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O007 \\sim O008 \\sim O009 \\sim O00B \\sim O00C \\sim O00I \\sim C032 \\sim
C034 \\sim C03J \\sim C03K \\sim C03T \\sim C03V \\sim C04D \\sim C05B \\sim
C05I \\sim C05J \\sim O4 \\sim O5 \\sim O6 \\sim O1BA \\sim O2BA \\sim O3BA
\\sim C8HA \\sim C1B \\sim C6EA \\sim C7EA \\sim C8EA \\sim C9EA \\sim C0FA
\\sim C2FA \\sim C3FA \\sim C4FA \\sim C5FA \\sim C04W \\sim C1FA: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0FA) = Uanis(C04D)
5. Rigid body (RIGU) restrains
 C7A, C53A, C52A, C58A, C42A, C54A, C61A, C68A, C10A, C37A, C49A, C55A, C66A,
 C11A, C63A, C9A, C44A, C43A, C59A, C70A, C71A, C41A, C13A, C56A, C60A, C57A,
 C50A, C67A, C18A, C51A, C65A, C38A, C40A, C72A, C69A, C12A, C8A, C1A, C47A,
 C17A, C39A, C62A, C64A, C48A, C19A, C15A, C45A, C25A, C14A, C35A, C2A, C16A,
 C36A, C24A, C31A, C21A, C46A, C6A, C34A, C30A, C32A, C20A, C26A, C3A, C27A,
 C33A, C22A, C23A, C5A, C4A, C28A, C29A, C1EA, C2EA, C6HA, C3EA, C4EA, C5EA,
 C1C, C6FA, C7FA, C1D, C1E, C1F, C70, C67, C68, C52, C63, C71, C60, C61, C36,
 C54, C51, C7, C55, C13, C3, C62, C31, C37, C1, C59, C50, C58, C64, C8, C6, C66,
  C49, C53, C69, C26, C32, C25, C72, C2, C12, C43, C65, C39, C4, C9, C41, C40,
 C56, C17, C42, C38, C48, C57, C16, C5, C44, C11, C14, C15, C19, C18, C10, C24,
 C46, C45, C47, C6DA, C5HA, C9DA, C34, C33, C30, C27, C28, C29, C22, C21, C23,
 C20, C7DA, C8DA, C0EA, C35
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O007, O008, O009, O00B, O00C, O00E, O00I, O00K, C032, C034, C03J, C03K, C03T,
 C03V, C04D, C04K, C04W, C04X, C053, C05A, C05B, C05I, C05J, C05Z, C069, C06I,
 C06S, C06Y, O0BA, C4HA, C3DA, C4DA, C5DA, O4, O5, O6, O1BA, O2BA, O3BA, C8HA,
 C1B, C6EA, C7EA, C8EA, C9EA, C0FA, C1FA, C2FA, C3FA, C4FA, C5FA, O005, O00A,
 O00D, O00F, O00H, O00J, C01D, O023, O02N, C02T, C030, C03I, C040, C048, C04E,
 C04I, C04J, C054, C05E, C05L, C05O, C064, C068, C06L, C06Q, C06X, C074, C07D,
 O0, C9AA, C8FA, C9FA, C06M, O02O, C06R, C0BA, C0GA, C07E, O5AA, O6AA, O7AA,
 O8AA, O9AA, C0HA, C5CA, C1HA, C2HA, C6CA, C7CA, C8CA, C9CA, C3HA, O3, C0DA,
 C1DA, C2DA, O00G, O00N, O00Y, O010, O021, O02M, O02S, O03F, C04P, C04T, C04V,
 C055, C057, C05K, C05P, C05T, C06K, C06T, C06U, C06V, C06Z, C073, C078, C079,
 C07N, C07P, C0AA, C1AA, O03G, C07O, C6AA, C0AB, C1AB, O1AA, O00O, O00Z, O1,
 O2AA, O02T, C1BA, C2BA, C1GA, C3BA, C05U, C4BA, C5BA, C06W, C06{, C2GA, C3GA,
 C4GA, C6BA, C5GA, C7BA, C8BA, O006, O00L, O00P, O00V, O00X, O01M, C037, O04C,
 C04G, C05M, C05R, C05V, C05X, C061, C06B, C06G, C06O, C076, C077, C07K, C07Q,
 C07S, C07T, O04D, C2AA, C3AA, C4AA, C5AA, O2, O3AA, O00Q, O00W, O4AA, O01N,
 C6GA, C9BA, C0CA, C1CA, C05W, C2CA, C7GA, C3CA, C4CA, C06P, C8GA, C9GA, O00M,
 C04Q, C05S, C075, C07H, O0AA, C7AA, C8AA, C0, C07I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O006, O00L, O00P, O00V, O00X, O01M, C037, C04G, C05M, C05R, C05V, C05X, C061,
 C06B, C06G, C06O, C076, C077, O2, O3AA, O00Q, O00W, O4AA, O01N, C6GA, C9BA,
 C0CA, C1CA, C05W, C2CA, C7GA, C3CA, C4CA, C06P, C8GA, C9GA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O007, O008, O009, O00B, O00C, O00I, C032, C034, C03J, C03K, C03T, C03V, C04D,
 C04W, C04X, C05B, C05I, C05J, O4, O5, O6, O1BA, O2BA, O3BA, C8HA, C1B, C6EA,
 C7EA, C8EA, C9EA, C0FA, C1FA, C2FA, C3FA, C4FA, C5FA
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(O04D)=Sof(C2AA)=Sof(H2AA)=Sof(H2AB)=Sof(C3AA)=Sof(H3AA)=Sof(H3AB)=
 Sof(C4AA)=Sof(H4AA)=Sof(H4AB)=Sof(C5AA)=Sof(H5AA)=Sof(H5AB)=1-FVAR(1)
 Sof(O04C)=Sof(C07K)=Sof(H07I)=Sof(H07J)=Sof(C07Q)=Sof(H07K)=Sof(H07L)=
 Sof(C07S)=Sof(H07M)=Sof(H07N)=Sof(C07T)=Sof(H07O)=Sof(H07P)=FVAR(1)
 Sof(O03G)=Sof(C07O)=Sof(H2BA)=Sof(HY)=Sof(C6AA)=Sof(H6AB)=Sof(H6AC)=Sof(C0AB)=
 Sof(H0AD)=Sof(H0AE)=Sof(C1AB)=Sof(H1AD)=Sof(H1AE)=1-FVAR(2)
 Sof(O03F)=Sof(C07N)=Sof(H6AA)=Sof(HW)=Sof(C07P)=Sof(H1BA)=Sof(HX)=Sof(C0AA)=
 Sof(H0AB)=Sof(H0AC)=Sof(C1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(2)
 Sof(O0AA)=Sof(C7AA)=Sof(H7AA)=Sof(H7AB)=Sof(C8AA)=Sof(H8AA)=Sof(H8AB)=Sof(C0)=
 Sof(H0A)=Sof(H0B)=Sof(C07I)=Sof(H07Q)=Sof(H07R)=1-FVAR(3)
 Sof(O00M)=Sof(C04Q)=Sof(H04C)=Sof(H04D)=Sof(C05S)=Sof(H05E)=Sof(H05F)=
 Sof(C075)=Sof(H07A)=Sof(H07B)=Sof(C07H)=Sof(H07G)=Sof(H07H)=FVAR(3)
 Sof(O0)=Sof(C9AA)=Sof(H9AA)=Sof(H9AB)=Sof(C8FA)=Sof(H8FA)=Sof(H8FB)=Sof(C9FA)=
 Sof(H9FA)=Sof(H9FB)=Sof(C06M)=Sof(H06U)=Sof(H06V)=1-FVAR(4)
 Sof(O023)=Sof(C04I)=Sof(H04K)=Sof(H04L)=Sof(C054)=Sof(H05M)=Sof(H05N)=
 Sof(C064)=Sof(H06K)=Sof(H06L)=Sof(C06L)=Sof(H06O)=Sof(H06P)=FVAR(4)
 Sof(O02O)=Sof(C06R)=Sof(H06W)=Sof(H06X)=Sof(C0BA)=Sof(H0BA)=Sof(H0BB)=
 Sof(C0GA)=Sof(H0GA)=Sof(H0GB)=Sof(C07E)=Sof(H07W)=Sof(H07X)=1-FVAR(5)
 Sof(O02N)=Sof(C06Q)=Sof(H06Q)=Sof(H06R)=Sof(C06X)=Sof(H06S)=Sof(H06T)=
 Sof(C074)=Sof(H07S)=Sof(H07T)=Sof(C07D)=Sof(H07U)=Sof(H07V)=FVAR(5)
 Sof(O1AA)=Sof(O00O)=Sof(O00Z)=Sof(O1)=Sof(O2AA)=Sof(O02T)=Sof(C1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C2BA)=Sof(H2BB)=Sof(H2BC)=Sof(C1GA)=Sof(H1GA)=Sof(H1GB)=
 Sof(C3BA)=Sof(H3BA)=Sof(H3BB)=Sof(C05U)=Sof(H4BA)=Sof(HZ)=Sof(C4BA)=Sof(H4BB)=
 Sof(H4BC)=Sof(C5BA)=Sof(H5BA)=Sof(H5BB)=Sof(C06W)=Sof(H6BA)=Sof(H7HA)=
 Sof(C06{)=Sof(H7BA)=Sof(H9HA)=Sof(C2GA)=Sof(H2GA)=Sof(H2GB)=Sof(C3GA)=
 Sof(H3GA)=Sof(H3GB)=Sof(C4GA)=Sof(H4GA)=Sof(H4GB)=1-FVAR(6)
 Sof(O00G)=Sof(O00N)=Sof(O00Y)=Sof(O010)=Sof(O02M)=Sof(O02S)=Sof(C04T)=
 Sof(H04Q)=Sof(H04R)=Sof(C04V)=Sof(H04S)=Sof(H04T)=Sof(C055)=Sof(H05U)=
 Sof(H05V)=Sof(C05K)=Sof(H05Y)=Sof(HG)=Sof(C05T)=Sof(H05)=Sof(HI)=Sof(C06K)=
 Sof(H06Y)=Sof(HM)=Sof(C06U)=Sof(H06)=Sof(HP)=Sof(C06V)=Sof(H0AA)=Sof(HQ)=
 Sof(C06Z)=Sof(H1AA)=Sof(HS)=Sof(C073)=Sof(H07Y)=Sof(HT)=Sof(C078)=Sof(H07Z)=
 Sof(HU)=Sof(C079)=Sof(H07)=Sof(HV)=FVAR(6)
 Sof(C6BA)=Sof(H6BB)=Sof(H6BC)=Sof(C5GA)=Sof(H5GA)=Sof(H5GB)=Sof(C7BA)=
 Sof(H7BB)=Sof(H7BC)=Sof(C8BA)=Sof(H8BA)=Sof(H8BB)=1-FVAR(7)
 Sof(C04P)=Sof(H04O)=Sof(H04P)=Sof(C057)=Sof(H05W)=Sof(H05X)=Sof(C05P)=
 Sof(H05Z)=Sof(HH)=Sof(C06T)=Sof(H06Z)=Sof(HO)=FVAR(7)
 Sof(O2)=Sof(O3AA)=Sof(O00Q)=Sof(O00W)=Sof(O4AA)=Sof(O01N)=Sof(C6GA)=Sof(H6GA)=
 Sof(H6GB)=Sof(C9BA)=Sof(H9BA)=Sof(H9BB)=Sof(C0CA)=Sof(H0CA)=Sof(H0CB)=
 Sof(C1CA)=Sof(H1CA)=Sof(H1CB)=Sof(C05W)=Sof(H05K)=Sof(H05L)=Sof(C2CA)=
 Sof(H2CA)=Sof(H2CB)=Sof(C7GA)=Sof(H7GA)=Sof(H7GB)=Sof(C3CA)=Sof(H3CA)=
 Sof(H3CB)=Sof(C4CA)=Sof(H4CA)=Sof(H4CB)=Sof(C06P)=Sof(H06I)=Sof(H06J)=
 Sof(C8GA)=Sof(H8GA)=Sof(H8GB)=Sof(C9GA)=Sof(H9GA)=Sof(H9GB)=1-FVAR(8)
 Sof(O006)=Sof(O00L)=Sof(O00P)=Sof(O00V)=Sof(O00X)=Sof(O01M)=Sof(C037)=
 Sof(H03A)=Sof(H03B)=Sof(C04G)=Sof(H04A)=Sof(H04B)=Sof(C05M)=Sof(H05A)=
 Sof(H05B)=Sof(C05R)=Sof(H05C)=Sof(H05D)=Sof(C05V)=Sof(H05G)=Sof(H05H)=
 Sof(C05X)=Sof(H05I)=Sof(H05J)=Sof(C061)=Sof(H06A)=Sof(H06B)=Sof(C06B)=
 Sof(H06C)=Sof(H06D)=Sof(C06G)=Sof(H06E)=Sof(H06F)=Sof(C06O)=Sof(H06G)=
 Sof(H06H)=Sof(C076)=Sof(H07C)=Sof(H07D)=Sof(C077)=Sof(H07E)=Sof(H07F)=FVAR(8)
 Sof(O5AA)=Sof(O6AA)=Sof(O7AA)=Sof(O8AA)=Sof(O9AA)=Sof(C0HA)=Sof(H0HA)=
 Sof(H0HB)=Sof(C5CA)=Sof(H5CA)=Sof(H5CB)=Sof(C1HA)=Sof(H1HA)=Sof(H1HB)=
 Sof(C2HA)=Sof(H2HA)=Sof(H2HB)=Sof(C6CA)=Sof(H6CA)=Sof(H6CB)=Sof(C7CA)=
 Sof(H7CA)=Sof(H7CB)=Sof(C8CA)=Sof(H8CA)=Sof(H8CB)=Sof(C9CA)=Sof(H9CA)=
 Sof(H9CB)=Sof(C3HA)=Sof(H3HA)=Sof(H3HB)=Sof(O3)=Sof(C0DA)=Sof(H0DA)=Sof(H0DB)=
 Sof(C1DA)=Sof(H1DA)=Sof(H1DB)=Sof(C2DA)=Sof(H2DA)=Sof(H2DB)=1-FVAR(9)
 Sof(O005)=Sof(O00A)=Sof(O00D)=Sof(O00F)=Sof(O00H)=Sof(O00J)=Sof(C01D)=
 Sof(H01A)=Sof(H01B)=Sof(C02T)=Sof(H02A)=Sof(H02B)=Sof(C030)=Sof(H03C)=
 Sof(H03D)=Sof(C03I)=Sof(H03E)=Sof(H03F)=Sof(C040)=Sof(H04E)=Sof(H04F)=
 Sof(C048)=Sof(H04G)=Sof(H04H)=Sof(C04E)=Sof(H04I)=Sof(H04J)=Sof(C04J)=
 Sof(H04M)=Sof(H04N)=Sof(C05E)=Sof(H05O)=Sof(H05P)=Sof(C05L)=Sof(H05Q)=
 Sof(H05R)=Sof(C05O)=Sof(H05S)=Sof(H05T)=Sof(C068)=Sof(H06M)=Sof(H06N)=FVAR(9)
 Sof(O0BA)=Sof(C4HA)=Sof(H4HA)=Sof(H4HB)=Sof(C3DA)=Sof(H3DB)=Sof(H3DC)=
 Sof(C4DA)=Sof(H4DB)=Sof(H4DC)=Sof(C5DA)=Sof(H5DB)=Sof(H5DC)=1-FVAR(10)
 Sof(O00K)=Sof(C069)=Sof(H7EA)=Sof(HK)=Sof(C06I)=Sof(H8EA)=Sof(HL)=Sof(C06S)=
 Sof(H9EA)=Sof(HN)=Sof(C06Y)=Sof(H0FA)=Sof(HR)=FVAR(10)
 Sof(C6DA)=Sof(C5HA)=Sof(H5HA)=Sof(C7DA)=Sof(H7DA)=Sof(C8DA)=Sof(H8DA)=
 Sof(C9DA)=Sof(H9DA)=Sof(C0EA)=Sof(H0EA)=1-FVAR(11)
 Sof(C19)=Sof(C24)=Sof(H24)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C23)=
 Sof(H23)=Sof(C20)=Sof(H20)=FVAR(11)
 Sof(C1EA)=Sof(C2EA)=Sof(H2EA)=Sof(C6HA)=Sof(H6HA)=Sof(C3EA)=Sof(H3EA)=
 Sof(C4EA)=Sof(H4EA)=Sof(C5EA)=Sof(H5EA)=1-FVAR(12)
 Sof(C1A)=Sof(C2A)=Sof(H2A)=Sof(C6A)=Sof(H6A)=Sof(C3A)=Sof(H3A)=Sof(C5A)=
 Sof(H5A)=Sof(C4A)=Sof(H4A)=FVAR(12)
 Sof(O4)=Sof(O5)=Sof(O6)=Sof(O1BA)=Sof(O2BA)=Sof(O3BA)=Sof(C8HA)=Sof(H8HA)=
 Sof(H8HB)=Sof(C1B)=Sof(H1BD)=Sof(H1BE)=Sof(C6EA)=Sof(H6EB)=Sof(H6EC)=Sof(C7EA)=
 Sof(H7EB)=Sof(H7EC)=Sof(C8EA)=Sof(H8EB)=Sof(H8EC)=Sof(C9EA)=Sof(H9EB)=
 Sof(H9EC)=Sof(C0FA)=Sof(H0FB)=Sof(H0FC)=Sof(C1FA)=Sof(H1FA)=Sof(H1FB)=
 Sof(C2FA)=Sof(H2FA)=Sof(H2FB)=Sof(C3FA)=Sof(H3FA)=Sof(H3FB)=Sof(C4FA)=
 Sof(H4FA)=Sof(H4FB)=Sof(C5FA)=Sof(H5FA)=Sof(H5FB)=1-FVAR(13)
 Sof(O007)=Sof(O008)=Sof(O009)=Sof(O00B)=Sof(O00C)=Sof(O00I)=Sof(C032)=
 Sof(H03G)=Sof(H03H)=Sof(C034)=Sof(H03I)=Sof(H03J)=Sof(C03J)=Sof(H03K)=
 Sof(H03L)=Sof(C03K)=Sof(H03M)=Sof(H03N)=Sof(C03T)=Sof(H03O)=Sof(H03P)=
 Sof(C03V)=Sof(H03Q)=Sof(H03R)=Sof(C04D)=Sof(H04U)=Sof(H04V)=Sof(C04W)=
 Sof(H04Y)=Sof(H)=Sof(C04X)=Sof(H04Z)=Sof(HA)=Sof(C05B)=Sof(H5DA)=Sof(HD)=
 Sof(C05I)=Sof(H6DA)=Sof(HE)=Sof(C05J)=Sof(H1EA)=Sof(HF)=FVAR(13)
 Sof(C1C)=Sof(C6FA)=Sof(H6FA)=Sof(C7FA)=Sof(H7FA)=Sof(C1D)=Sof(H1D)=Sof(C1E)=
 Sof(H1E)=Sof(C1F)=Sof(H1F)=1-FVAR(14)
 Sof(C25A)=Sof(C30A)=Sof(H30A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=
 Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=FVAR(14)
7.a Secondary CH2 refined with riding coordinates:
 C01D(H01A,H01B), C02T(H02A,H02B), C030(H03C,H03D), C032(H03G,H03H), C034(H03I,
 H03J), C037(H03A,H03B), C03I(H03E,H03F), C03J(H03K,H03L), C03K(H03M,H03N),
 C03T(H03O,H03P), C03V(H03Q,H03R), C040(H04E,H04F), C048(H04G,H04H), C04D(H04U,
 H04V), C04E(H04I,H04J), C04G(H04A,H04B), C04I(H04K,H04L), C04J(H04M,H04N),
 C04K(H04W,H04X), C04P(H04O,H04P), C04Q(H04C,H04D), C04T(H04Q,H04R), C04V(H04S,
 H04T), C04W(H04Y,H), C04X(H04Z,HA), C053(H3DA,HB), C054(H05M,H05N), C055(H05U,
 H05V), C057(H05W,H05X), C05A(H4DA,HC), C05B(H5DA,HD), C05E(H05O,H05P),
 C05I(H6DA,HE), C05J(H1EA,HF), C05K(H05Y,HG), C05L(H05Q,H05R), C05M(H05A,H05B),
 C05O(H05S,H05T), C05P(H05Z,HH), C05R(H05C,H05D), C05S(H05E,H05F), C05T(H05,HI),
  C05V(H05G,H05H), C05X(H05I,H05J), C05Z(H6EA,HJ), C061(H06A,H06B), C064(H06K,
 H06L), C068(H06M,H06N), C069(H7EA,HK), C06B(H06C,H06D), C06G(H06E,H06F),
 C06I(H8EA,HL), C06K(H06Y,HM), C06L(H06O,H06P), C06O(H06G,H06H), C06Q(H06Q,
 H06R), C06S(H9EA,HN), C06T(H06Z,HO), C06U(H06,HP), C06V(H0AA,HQ), C06X(H06S,
 H06T), C06Y(H0FA,HR), C06Z(H1AA,HS), C073(H07Y,HT), C074(H07S,H07T), C075(H07A,
 H07B), C076(H07C,H07D), C077(H07E,H07F), C078(H07Z,HU), C079(H07,HV),
 C07D(H07U,H07V), C07H(H07G,H07H), C07K(H07I,H07J), C07N(H6AA,HW), C07P(H1BA,
 HX), C07Q(H07K,H07L), C07S(H07M,H07N), C07T(H07O,H07P), C0AA(H0AB,H0AC),
 C1AA(H1AB,H1AC), C2AA(H2AA,H2AB), C3AA(H3AA,H3AB), C4AA(H4AA,H4AB), C5AA(H5AA,
 H5AB), C07O(H2BA,HY), C6AA(H6AB,H6AC), C0AB(H0AD,H0AE), C1AB(H1AD,H1AE),
 C7AA(H7AA,H7AB), C8AA(H8AA,H8AB), C0(H0A,H0B), C07I(H07Q,H07R), C9AA(H9AA,
 H9AB), C8FA(H8FA,H8FB), C9FA(H9FA,H9FB), C06M(H06U,H06V), C06R(H06W,H06X),
 C0BA(H0BA,H0BB), C0GA(H0GA,H0GB), C07E(H07W,H07X), C1BA(H1BB,H1BC), C2BA(H2BB,
 H2BC), C1GA(H1GA,H1GB), C3BA(H3BA,H3BB), C05U(H4BA,HZ), C4BA(H4BB,H4BC),
 C5BA(H5BA,H5BB), C06W(H6BA,H7HA), C06{(H7BA,H9HA), C2GA(H2GA,H2GB), C3GA(H3GA,
 H3GB), C4GA(H4GA,H4GB), C6BA(H6BB,H6BC), C5GA(H5GA,H5GB), C7BA(H7BB,H7BC),
 C8BA(H8BA,H8BB), C6GA(H6GA,H6GB), C9BA(H9BA,H9BB), C0CA(H0CA,H0CB), C1CA(H1CA,
 H1CB), C05W(H05K,H05L), C2CA(H2CA,H2CB), C7GA(H7GA,H7GB), C3CA(H3CA,H3CB),
 C4CA(H4CA,H4CB), C06P(H06I,H06J), C8GA(H8GA,H8GB), C9GA(H9GA,H9GB), C0HA(H0HA,
 H0HB), C5CA(H5CA,H5CB), C1HA(H1HA,H1HB), C2HA(H2HA,H2HB), C6CA(H6CA,H6CB),
 C7CA(H7CA,H7CB), C8CA(H8CA,H8CB), C9CA(H9CA,H9CB), C3HA(H3HA,H3HB), C0DA(H0DA,
 H0DB), C1DA(H1DA,H1DB), C2DA(H2DA,H2DB), C4HA(H4HA,H4HB), C3DA(H3DB,H3DC),
 C4DA(H4DB,H4DC), C5DA(H5DB,H5DC), C8HA(H8HA,H8HB), C1B(H1BD,H1BE), C6EA(H6EB,
 H6EC), C7EA(H7EB,H7EC), C8EA(H8EB,H8EC), C9EA(H9EB,H9EC), C0FA(H0FB,H0FC),
 C1FA(H1FA,H1FB), C2FA(H2FA,H2FB), C3FA(H3FA,H3FB), C4FA(H4FA,H4FB), C5FA(H5FA,
 H5FB)
7.b Aromatic/amide H refined with riding coordinates:
 C70(H70), C63(H63), C71(H71), C36(H36), C42A(H42A), C68A(H68A), C10A(H10A),
 C3(H3), C62(H62), C35(H35), C11A(H11A), C63A(H63A), C9A(H9A), C64(H64),
 C44A(H44A), C8(H8), C6(H6), C70A(H70A), C71A(H71A), C41A(H41A), C69(H69),
 C26(H26), C32(H32), C72(H72), C2(H2), C12(H12), C18A(H18A), C65A(H65A),
 C38A(H38A), C65(H65), C40A(H40A), C39(H39), C69A(H69A), C12A(H12A), C4(H4),
 C8A(H8A), C34(H34), C9(H9), C47A(H47A), C41(H41), C33(H33), C40(H40),
 C17A(H17A), C17(H17), C42(H42), C39A(H39A), C38(H38), C30(H30), C62A(H62A),
 C64A(H64A), C48A(H48A), C15A(H15A), C27(H27), C48(H48), C45A(H45A), C14A(H14A),
  C16(H16), C35A(H35A), C2A(H2A), C16A(H16A), C28(H28), C36A(H36A), C5(H5),
 C24A(H24A), C44(H44), C11(H11), C14(H14), C15(H15), C18(H18), C21A(H21A),
 C46A(H46A), C10(H10), C6A(H6A), C24(H24), C34A(H34A), C46(H46), C30A(H30A),
 C29(H29), C32A(H32A), C20A(H20A), C26A(H26A), C22(H22), C3A(H3A), C27A(H27A),
 C45(H45), C33A(H33A), C22A(H22A), C23A(H23A), C21(H21), C23(H23), C47(H47),
 C20(H20), C5A(H5A), C4A(H4A), C28A(H28A), C29A(H29A), C5HA(H5HA), C7DA(H7DA),
 C8DA(H8DA), C9DA(H9DA), C0EA(H0EA), C2EA(H2EA), C6HA(H6HA), C3EA(H3EA),
 C4EA(H4EA), C5EA(H5EA), C6FA(H6FA), C7FA(H7FA), C1D(H1D), C1E(H1E), C1F(H1F)
;
_shelx_res_checksum              60955
_shelx_fab_checksum              89242
_olex2_submission_special_instructions 'No special instructions were received'