Anion mediated, tunable isoguanosine self-assemblies: decoding the conformation influence and solvent effects.
Liu, Mengjia; He, Ying; Shan, Chuan; Wojtas, Lukasz; Ghiviriga, Ion; Fathalla, Omar; Yan, Yu; Li, Xiaopeng; Shi, Xiaodong; Chemical science 12 (2021) 7569–7574; doi:10.1039/d1sc00988e

data_1562116
_publ_section_title
;
 Anion mediated, tunable isoguanosine self-assemblies: decoding the
 conformation influence and solvent effects.
;
_journal_issue                   21
_journal_name_full               'Chemical science'
_journal_page_first              7569
_journal_page_last               7574
_journal_paper_doi               10.1039/d1sc00988e
_journal_volume                  12
_journal_year                    2021
_chemical_absolute_configuration syn
_chemical_formula_moiety
'C440 H820 Cs3 N100 O80 Si40, 3(C32 H12 B F24), 9(C2 N), 10.25(O)'
_chemical_formula_sum            'C554 H856 B3 Cs3 F72 N109 O90.25 Si40'
_chemical_formula_weight         13410.19
_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
_audit_block_doi                 10.5517/ccdc.csd.cc26ghv1
_audit_creation_date             2020-10-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-21 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.290(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   26.3005(16)
_cell_length_b                   46.071(3)
_cell_length_c                   30.4842(18)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.14
_cell_measurement_theta_min      3.46
_cell_volume                     36928(4)
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       'Apex3 V2019.1-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON II CPAD'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0817
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            762378
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.024
_diffrn_reflns_theta_max         67.024
_diffrn_reflns_theta_min         2.395
_diffrn_source                   'INCOATEC Imus micro-focus source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.499
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1658 before and 0.1143 after correction.
The Ratio of minimum to maximum transmission is 0.4865.
The \l/2 correction factor is Not present.
;
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_description       block
_exptl_crystal_F_000             14106
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.924
_refine_diff_density_min         -1.774
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Flack x determined using 30924 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.1340(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9173
_refine_ls_number_reflns         128052
_refine_ls_number_restraints     14596
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.1013
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2578
_refine_ls_wR_factor_ref         0.2823
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.957
_reflns_Friedel_fraction_max     0.957
_reflns_number_gt                84330
_reflns_number_total             128052
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc00988e2.cif
_cod_data_source_block           dot_csbarf
_cod_depositor_comments
'Adding full bibliography for 1562116--1562118.cif.'
_cod_database_code               1562116
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.706
_shelx_estimated_absorpt_t_min   0.240
_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, All N(H) groups,
  All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C12_11 \\sim O13_11 \\sim C14_11 \\sim C15_11 \\sim C16_11 \\sim C17_11 \\sim
O18_11 \\sim Si19_11 \\sim C20_11 \\sim C21_11 \\sim C22_11 \\sim C23_11 \\sim
C24_11 \\sim C25_11 \\sim O26_11 \\sim Si27_11 \\sim C28_11 \\sim C29_11 \\sim
C30_11 \\sim C31_11 \\sim C32_11 \\sim C33_11 \\sim C12_12 \\sim O13_12 \\sim
C14_12 \\sim C15_12 \\sim C16_12 \\sim C17_12 \\sim O18_12 \\sim Si19_12 \\sim
C20_12 \\sim C21_12 \\sim C22_12 \\sim C23_12 \\sim C24_12 \\sim C25_12 \\sim
O26_12 \\sim Si27_12 \\sim C28_12 \\sim C29_12 \\sim C30_12 \\sim C31_12 \\sim
C32_12 \\sim C33_12 \\sim C12_13 \\sim O13_13 \\sim C14_13 \\sim C15_13 \\sim
C16_13 \\sim C17_13 \\sim O18_13 \\sim Si19_13 \\sim C20_13 \\sim C21_13 \\sim
C22_13 \\sim C23_13 \\sim C24_13 \\sim C25_13 \\sim O26_13 \\sim Si27_13 \\sim
C28_13 \\sim C29_13 \\sim C30_13 \\sim C31_13 \\sim C32_13 \\sim C33_13 \\sim
C12_14 \\sim O13_14 \\sim C14_14 \\sim C15_14 \\sim C16_14 \\sim C17_14 \\sim
O18_14 \\sim Si19_14 \\sim C20_14 \\sim C21_14 \\sim C22_14 \\sim C23_14 \\sim
C24_14 \\sim C25_14 \\sim O26_14 \\sim Si27_14 \\sim C28_14 \\sim C29_14 \\sim
C30_14 \\sim C31_14 \\sim C32_14 \\sim C33_14 \\sim C12_15 \\sim O13_15 \\sim
C14_15 \\sim C15_15 \\sim C16_15 \\sim C17_15 \\sim O18_15 \\sim Si19_15 \\sim
C20_15 \\sim C21_15 \\sim C22_15 \\sim C23_15 \\sim C24_15 \\sim C25_15 \\sim
O26_15 \\sim Si27_15 \\sim C28_15 \\sim C29_15 \\sim C30_15 \\sim C31_15 \\sim
C32_15 \\sim C33_15 \\sim C12_16 \\sim O13_16 \\sim C14_16 \\sim C15_16 \\sim
C16_16 \\sim C17_16 \\sim O18_16 \\sim Si19_16 \\sim C20_16 \\sim C21_16 \\sim
C22_16 \\sim C23_16 \\sim C24_16 \\sim C25_16 \\sim O26_16 \\sim Si27_16 \\sim
C28_16 \\sim C29_16 \\sim C30_16 \\sim C31_16 \\sim C32_16 \\sim C33_16 \\sim
C12_17 \\sim O13_17 \\sim C14_17 \\sim C15_17 \\sim C16_17 \\sim C17_17 \\sim
O18_17 \\sim Si19_17 \\sim C20_17 \\sim C21_17 \\sim C22_17 \\sim C23_17 \\sim
C24_17 \\sim C25_17 \\sim O26_17 \\sim Si27_17 \\sim C28_17 \\sim C29_17 \\sim
C30_17 \\sim C31_17 \\sim C32_17 \\sim C33_17 \\sim C12_18 \\sim O13_18 \\sim
C14_18 \\sim C15_18 \\sim C16_18 \\sim C17_18 \\sim O18_18 \\sim Si19_18 \\sim
C20_18 \\sim C21_18 \\sim C22_18 \\sim C23_18 \\sim C24_18 \\sim C25_18 \\sim
O26_18 \\sim Si27_18 \\sim C28_18 \\sim C29_18 \\sim C30_18 \\sim C31_18 \\sim
C32_18 \\sim C33_18 \\sim C12_19 \\sim O13_19 \\sim C14_19 \\sim C15_19 \\sim
C16_19 \\sim C17_19 \\sim O18_19 \\sim Si19_19 \\sim C20_19 \\sim C21_19 \\sim
C22_19 \\sim C23_19 \\sim C24_19 \\sim C25_19 \\sim O26_19 \\sim Si27_19 \\sim
C28_19 \\sim C29_19 \\sim C30_19 \\sim C31_19 \\sim C32_19 \\sim C33_19 \\sim
C12_20 \\sim O13_20 \\sim C14_20 \\sim C15_20 \\sim C16_20 \\sim C17_20 \\sim
O18_20 \\sim Si19_20 \\sim C20_20 \\sim C21_20 \\sim C22_20 \\sim C23_20 \\sim
C24_20 \\sim C25_20 \\sim O26_20 \\sim Si27_20 \\sim C28_20 \\sim C29_20 \\sim
C30_20 \\sim C31_20 \\sim C32_20 \\sim C33_20 \\sim C12_21 \\sim O13_21 \\sim
C14_21 \\sim C15_21 \\sim C16_21 \\sim C17_21 \\sim O18_21 \\sim Si19_21 \\sim
C20_21 \\sim C21_21 \\sim C22_21 \\sim C23_21 \\sim C24_21 \\sim C25_21 \\sim
O26_21 \\sim Si27_21 \\sim C28_21 \\sim C29_21 \\sim C30_21 \\sim C31_21 \\sim
C32_21 \\sim C33_21 \\sim C12_22 \\sim O13_22 \\sim C14_22 \\sim C15_22 \\sim
C16_22 \\sim C17_22 \\sim O18_22 \\sim Si19_22 \\sim C20_22 \\sim C21_22 \\sim
C22_22 \\sim C23_22 \\sim C24_22 \\sim C25_22 \\sim O26_22 \\sim Si27_22 \\sim
C28_22 \\sim C29_22 \\sim C30_22 \\sim C31_22 \\sim C32_22 \\sim C33_22 \\sim
C12_23 \\sim O13_23 \\sim C14_23 \\sim C15_23 \\sim C16_23 \\sim C17_23 \\sim
O18_23 \\sim Si19_23 \\sim C20_23 \\sim C21_23 \\sim C22_23 \\sim C23_23 \\sim
C24_23 \\sim C25_23 \\sim O26_23 \\sim Si27_23 \\sim C28_23 \\sim C29_23 \\sim
C30_23 \\sim C31_23 \\sim C32_23 \\sim C33_23 \\sim C12_24 \\sim O13_24 \\sim
C14_24 \\sim C15_24 \\sim C16_24 \\sim C17_24 \\sim O18_24 \\sim Si19_24 \\sim
C20_24 \\sim C21_24 \\sim C22_24 \\sim C23_24 \\sim C24_24 \\sim C25_24 \\sim
O26_24 \\sim Si27_24 \\sim C28_24 \\sim C29_24 \\sim C30_24 \\sim C31_24 \\sim
C32_24 \\sim C33_24 \\sim C12_25 \\sim O13_25 \\sim C14_25 \\sim C15_25 \\sim
C16_25 \\sim C17_25 \\sim O18_25 \\sim Si19_25 \\sim C20_25 \\sim C21_25 \\sim
C22_25 \\sim C23_25 \\sim C24_25 \\sim C25_25 \\sim O26_25 \\sim Si27_25 \\sim
C28_25 \\sim C29_25 \\sim C30_25 \\sim C31_25 \\sim C32_25 \\sim C33_25 \\sim
C12_26 \\sim O13_26 \\sim C14_26 \\sim C15_26 \\sim C16_26 \\sim C17_26 \\sim
O18_26 \\sim Si19_26 \\sim C20_26 \\sim C21_26 \\sim C22_26 \\sim C23_26 \\sim
C24_26 \\sim C25_26 \\sim O26_26 \\sim Si27_26 \\sim C28_26 \\sim C29_26 \\sim
C30_26 \\sim C31_26 \\sim C32_26 \\sim C33_26 \\sim C12_27 \\sim O13_27 \\sim
C14_27 \\sim C15_27 \\sim C16_27 \\sim C17_27 \\sim O18_27 \\sim Si19_27 \\sim
C20_27 \\sim C21_27 \\sim C22_27 \\sim C23_27 \\sim C24_27 \\sim C25_27 \\sim
O26_27 \\sim Si27_27 \\sim C28_27 \\sim C29_27 \\sim C30_27 \\sim C31_27 \\sim
C32_27 \\sim C33_27 \\sim C12_28 \\sim O13_28 \\sim C14_28 \\sim C15_28 \\sim
C16_28 \\sim C17_28 \\sim O18_28 \\sim Si19_28 \\sim C20_28 \\sim C21_28 \\sim
C22_28 \\sim C23_28 \\sim C24_28 \\sim C25_28 \\sim O26_28 \\sim Si27_28 \\sim
C28_28 \\sim C29_28 \\sim C30_28 \\sim C31_28 \\sim C32_28 \\sim C33_28 \\sim
C12_29 \\sim O13_29 \\sim C14_29 \\sim C15_29 \\sim C16_29 \\sim C17_29 \\sim
O18_29 \\sim Si19_29 \\sim C20_29 \\sim C21_29 \\sim C22_29 \\sim C23_29 \\sim
C24_29 \\sim C25_29 \\sim O26_29 \\sim Si27_29 \\sim C28_29 \\sim C29_29 \\sim
C30_29 \\sim C31_29 \\sim C32_29 \\sim C33_29 \\sim C12_30 \\sim O13_30 \\sim
C14_30 \\sim C15_30 \\sim C16_30 \\sim C17_30 \\sim O18_30 \\sim Si19_30 \\sim
C20_30 \\sim C21_30 \\sim C22_30 \\sim C23_30 \\sim C24_30 \\sim C25_30 \\sim
O26_30 \\sim Si27_30 \\sim C28_30 \\sim C29_30 \\sim C30_30 \\sim C31_30 \\sim
C32_30 \\sim C33_30: within 2A with sigma of 0.02 and sigma for terminal atoms
of 0.04
3. Rigid body (RIGU) restrains
 C12_11, O13_11, C14_11, C15_11, C16_11, C17_11, O18_11, Si19_11, C20_11,
 C21_11, C22_11, C23_11, C24_11, C25_11, O26_11, Si27_11, C28_11, C29_11,
 C30_11, C31_11, C32_11, C33_11
 C12_12, O13_12, C14_12, C15_12, C16_12, C17_12, O18_12, Si19_12, C20_12,
 C21_12, C22_12, C23_12, C24_12, C25_12, O26_12, Si27_12, C28_12, C29_12,
 C30_12, C31_12, C32_12, C33_12
 C12_13, O13_13, C14_13, C15_13, C16_13, C17_13, O18_13, Si19_13, C20_13,
 C21_13, C22_13, C23_13, C24_13, C25_13, O26_13, Si27_13, C28_13, C29_13,
 C30_13, C31_13, C32_13, C33_13
 C12_14, O13_14, C14_14, C15_14, C16_14, C17_14, O18_14, Si19_14, C20_14,
 C21_14, C22_14, C23_14, C24_14, C25_14, O26_14, Si27_14, C28_14, C29_14,
 C30_14, C31_14, C32_14, C33_14
 C12_15, O13_15, C14_15, C15_15, C16_15, C17_15, O18_15, Si19_15, C20_15,
 C21_15, C22_15, C23_15, C24_15, C25_15, O26_15, Si27_15, C28_15, C29_15,
 C30_15, C31_15, C32_15, C33_15
 C12_16, O13_16, C14_16, C15_16, C16_16, C17_16, O18_16, Si19_16, C20_16,
 C21_16, C22_16, C23_16, C24_16, C25_16, O26_16, Si27_16, C28_16, C29_16,
 C30_16, C31_16, C32_16, C33_16
 C12_17, O13_17, C14_17, C15_17, C16_17, C17_17, O18_17, Si19_17, C20_17,
 C21_17, C22_17, C23_17, C24_17, C25_17, O26_17, Si27_17, C28_17, C29_17,
 C30_17, C31_17, C32_17, C33_17
 C12_18, O13_18, C14_18, C15_18, C16_18, C17_18, O18_18, Si19_18, C20_18,
 C21_18, C22_18, C23_18, C24_18, C25_18, O26_18, Si27_18, C28_18, C29_18,
 C30_18, C31_18, C32_18, C33_18
 C12_19, O13_19, C14_19, C15_19, C16_19, C17_19, O18_19, Si19_19, C20_19,
 C21_19, C22_19, C23_19, C24_19, C25_19, O26_19, Si27_19, C28_19, C29_19,
 C30_19, C31_19, C32_19, C33_19
 C12_20, O13_20, C14_20, C15_20, C16_20, C17_20, O18_20, Si19_20, C20_20,
 C21_20, C22_20, C23_20, C24_20, C25_20, O26_20, Si27_20, C28_20, C29_20,
 C30_20, C31_20, C32_20, C33_20
 C12_21, O13_21, C14_21, C15_21, C16_21, C17_21, O18_21, Si19_21, C20_21,
 C21_21, C22_21, C23_21, C24_21, C25_21, O26_21, Si27_21, C28_21, C29_21,
 C30_21, C31_21, C32_21, C33_21
 C12_22, O13_22, C14_22, C15_22, C16_22, C17_22, O18_22, Si19_22, C20_22,
 C21_22, C22_22, C23_22, C24_22, C25_22, O26_22, Si27_22, C28_22, C29_22,
 C30_22, C31_22, C32_22, C33_22
 C12_23, O13_23, C14_23, C15_23, C16_23, C17_23, O18_23, Si19_23, C20_23,
 C21_23, C22_23, C23_23, C24_23, C25_23, O26_23, Si27_23, C28_23, C29_23,
 C30_23, C31_23, C32_23, C33_23
 C12_24, O13_24, C14_24, C15_24, C16_24, C17_24, O18_24, Si19_24, C20_24,
 C21_24, C22_24, C23_24, C24_24, C25_24, O26_24, Si27_24, C28_24, C29_24,
 C30_24, C31_24, C32_24, C33_24
 C12_25, O13_25, C14_25, C15_25, C16_25, C17_25, O18_25, Si19_25, C20_25,
 C21_25, C22_25, C23_25, C24_25, C25_25, O26_25, Si27_25, C28_25, C29_25,
 C30_25, C31_25, C32_25, C33_25
 C12_26, O13_26, C14_26, C15_26, C16_26, C17_26, O18_26, Si19_26, C20_26,
 C21_26, C22_26, C23_26, C24_26, C25_26, O26_26, Si27_26, C28_26, C29_26,
 C30_26, C31_26, C32_26, C33_26
 C12_27, O13_27, C14_27, C15_27, C16_27, C17_27, O18_27, Si19_27, C20_27,
 C21_27, C22_27, C23_27, C24_27, C25_27, O26_27, Si27_27, C28_27, C29_27,
 C30_27, C31_27, C32_27, C33_27
 C12_28, O13_28, C14_28, C15_28, C16_28, C17_28, O18_28, Si19_28, C20_28,
 C21_28, C22_28, C23_28, C24_28, C25_28, O26_28, Si27_28, C28_28, C29_28,
 C30_28, C31_28, C32_28, C33_28
 C12_29, O13_29, C14_29, C15_29, C16_29, C17_29, O18_29, Si19_29, C20_29,
 C21_29, C22_29, C23_29, C24_29, C25_29, O26_29, Si27_29, C28_29, C29_29,
 C30_29, C31_29, C32_29, C33_29
 C12_30, O13_30, C14_30, C15_30, C16_30, C17_30, O18_30, Si19_30, C20_30,
 C21_30, C22_30, C23_30, C24_30, C25_30, O26_30, Si27_30, C28_30, C29_30,
 C30_30, C31_30, C32_30, C33_30
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Others
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 1-FVAR(1)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(1)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(2)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(2)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 1-FVAR(3)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(3)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(4)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(4)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 1-FVAR(5)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 FVAR(5)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(6)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(6)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 1-FVAR(7)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(7)
 Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(8)
 Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(8)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 1-FVAR(9)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(9)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(10)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(10)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 1-FVAR(11)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(11)
 Sof(C14)=Sof(H14A)=Sof(H15A)=Sof(C17)=Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=
 Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=
 Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(12)
 Sof(C14)=Sof(H14)=Sof(H15)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(12)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 1-FVAR(13)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 FVAR(13)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(14)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(14)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(15)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(15)
 Sof(H17C)=Sof(H17D)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20D)=Sof(H20E)=Sof(H20F)=
 Sof(C21)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22)=Sof(C23)=Sof(H23D)=Sof(H23E)=
 Sof(H23F)=Sof(C24)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=1-FVAR(16)
 Sof(H17A)=Sof(H17B)=Sof(O18)=Sof(Si19)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(C23)=Sof(H23A)=Sof(H23B)=
 Sof(H23C)=Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=
 Sof(H25C)=FVAR(16)
 Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=Sof(C32)=Sof(H32D)=
 Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(17)
 Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C32)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(17)
 Sof(H15A)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=
 Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C30)=Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=
 1-FVAR(18)
 Sof(H15)=Sof(O26)=Sof(Si27)=Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=
 Sof(H29D)=Sof(H29E)=Sof(H29F)=Sof(C30)=Sof(C31)=Sof(H31D)=Sof(H31E)=Sof(H31F)=
 Sof(C32)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 FVAR(18)
 Fixed Sof: N(0.5) C1(0.5) C2(0.5) N(0.75) C1(0.75) C2(0.75) N(0.75) C1(0.75)
 C2(0.75) N(0.5) C1(0.5) C2(0.5) N(0.5) C1(0.5) C2(0.5) N(0.5) C1(0.5) C2(0.5)
 N(0.5) C1(0.5) C2(0.5) O(0.25)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C14(H14), C15(H15), C12(H12), C14(H14), C15(H15), C12(H12),
 C14(H14), C15(H15), C12(H12), C14(H14), C15(H15A), C15(H15), C12(H12),
 C14(H14), C15(H15), C12(H12), C14(H14), C15(H15), C12(H12), C14(H14), C15(H15),
  C15(H15A), C12(H12), C14(H14), C15(H15), C15(H15A), C12(H12), C14(H14),
 C15(H15), C12(H12), C14(H14), C15(H15), C12(H12), C14(H14), C15(H15),
 C15(H15A), C12(H12), C14(H14), C15(H15), C12(H12), C14(H14), C15(H15),
 C15(H15A), C12(H12), C14(H14), C15(H15A), C15(H15), C12(H12), C14(H14),
 C15(H15), C15(H15A), C12(H12), C14(H14), C15(H15), C12(H12), C14(H14),
 C14(H14A), C15(H15), C15(H15A), C12(H12), C14(H14), C15(H15), C12(H12),
 C14(H14), C15(H15), C12(H12), C14(H14), C15(H15), C15(H15A)
5.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C16(H16A,
 H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C16(H16A,H16B),
 C17(H17A,H17B), C17(H17C,H17D), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D),
  C16(H16A,H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,
 H17D), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D), C16(H16A,H16B),
 C17(H17A,H17B), C17(H17C,H17D), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D),
  C16(H16A,H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C16(H16A,
 H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D),
 C16(H16A,H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C17(H17C,H17D),
  C16(H16A,H16B), C17(H17A,H17B), C16(H16A,H16B), C17(H17A,H17B), C16(H16A,
 H16B), C17(H17A,H17B)
5.c Me refined with riding coordinates:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,H28F),
 C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,
 H33F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C28(H28D,H28E,H28F), C29(H29D,H29E,H29F), C31(H31D,H31E,
 H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,H33F), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C20(H20D,H20E,H20F), C21(H21D,H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,H24E,
 H24F), C25(H25D,H25E,H25F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C20(H20D,H20E,H20F), C21(H21D,H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,
 H24E,H24F), C25(H25D,H25E,H25F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,
 H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,H28F), C29(H29D,H29E,
 H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,H33F), C20(H20A,
 H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C),
 C25(H25A,H25B,H25C), C20(H20D,H20E,H20F), C21(H21D,H21E,H21F), C23(H23D,H23E,
 H23F), C24(H24D,H24E,H24F), C25(H25D,H25E,H25F), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C28(H28D,H28E,H28F), C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,
 H32F), C33(H33D,H33E,H33F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,
 H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20D,H20E,H20F),
 C21(H21D,H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F), C25(H25D,H25E,
 H25F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20D,H20E,
 H20F), C21(H21D,H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F), C25(H25D,
 H25E,H25F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20D,
 H20E,H20F), C21(H21D,H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F),
 C25(H25D,H25E,H25F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,H28F), C29(H29D,
 H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,H33F),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,H28F),
 C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,
 H33F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,
 H28F), C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,
 H33E,H33F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,
 H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,
 H28E,H28F), C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F),
 C33(H33D,H33E,H33F), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20D,H20E,H20F), C21(H21D,
 H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F), C25(H25D,H25E,H25F),
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,
 H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,H28F), C29(H29D,H29E,H29F), C31(H31D,
 H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,H33F), C20(H20A,H20B,H20C),
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C20(H20D,H20E,
 H20F), C21(H21D,H21E,H21F), C23(H23D,H23E,H23F), C24(H24D,H24E,H24F), C25(H25D,
 H25E,H25F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C28(H28D,H28E,H28F),
 C29(H29D,H29E,H29F), C31(H31D,H31E,H31F), C32(H32D,H32E,H32F), C33(H33D,H33E,
 H33F)
5.d Aromatic/amide H refined with riding coordinates:
 N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5),
 C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5),
  C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9),
 N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9), N5(H5), C9(H9),
  N5(H5), C9(H9), C3(H3), C5(H5), C7(H7), C17(H17), C19(H19), C21(H21),
 C31(H31), C33(H33), C35(H35), C45(H45), C47(H47), C49(H49), C3(H3), C5(H5),
 C7(H7), C17(H17), C19(H19), C21(H21), C31(H31), C33(H33), C35(H35), C45(H45),
 C47(H47), C49(H49), C3(H3), C5(H5), C7(H7), C17(H17), C19(H19), C21(H21),
 C31(H31), C33(H33), C35(H35), C45(H45), C47(H47), C49(H49)
5.e X=CH2 refined with riding coordinates:
 N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B),
 N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B),
 N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B), N2(H2A,H2B),
 N2(H2A,H2B), N2(H2A,H2B)
;
_shelx_res_checksum              68304
_shelx_hkl_checksum              60597
_olex2_submission_special_instructions 'No special instructions were received'