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#$Date: 2024-12-06 17:33:02 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133951.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7133951
loop_
_publ_author_name
'Lee, Seungwon'
'Lee, Byeung Ju'
'Song, Geunmoo'
'Jeong, Kyu-Sung'
_publ_section_title
;
 Helical aromatic foldamers with tubular cavities capable of accommodating
 multiple halide ions.
;
_journal_issue                   95
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              14081
_journal_page_last               14084
_journal_paper_doi               10.1039/d4cc05474a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety
'6(I), 0.5(C186 H105 N16), 0.25(C186 H114 N16), 0.25(C186 H123 N16), 0.75(O)'
_chemical_formula_sum            'C186 H111.75 I6 N16 O0.75'
_chemical_formula_weight         3344.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-10-09
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-10-09 deposited with the CCDC.	2024-11-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.47(3)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   38.554(8)
_cell_length_b                   51.490(10)
_cell_length_c                   43.138(9)
_cell_measurement_reflns_used    1183333
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.749
_cell_measurement_theta_min      0.458
_cell_volume                     85478(3)
_computing_cell_refinement       'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_data_collection       'PAL BL2D-SMDC Program (Shin et. al, 2016)'
_computing_data_reduction        'HKL3000sm (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXD  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.788
_diffrn_measurement_device_type  'Rayonix MX225HS CCD area detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.800000
_diffrn_reflns_av_R_equivalents  0.4856
_diffrn_reflns_av_unetI/netI     0.6712
_diffrn_reflns_Laue_measured_fraction_full 0.935
_diffrn_reflns_Laue_measured_fraction_max 0.788
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       60
_diffrn_reflns_limit_k_min       -60
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            643669
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.788
_diffrn_reflns_theta_full        28.685
_diffrn_reflns_theta_max         33.672
_diffrn_reflns_theta_min         1.071
_diffrn_source                   'PLSII 2D bending magnet'
_exptl_absorpt_coefficient_mu    1.261
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.869
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'HKL3000sm Scalepack(Otwinowski et.al,2003)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.039
_exptl_crystal_description       Block
_exptl_crystal_F_000             26620
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.693
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6254
_refine_ls_number_reflns         187809
_refine_ls_number_restraints     4530
_refine_ls_restrained_S_all      0.697
_refine_ls_R_factor_all          0.3423
_refine_ls_R_factor_gt           0.0990
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1127P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2367
_refine_ls_wR_factor_ref         0.3213
_reflns_Friedel_coverage         0.000
_reflns_number_gt                25108
_reflns_number_total             187809
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05474a2.cif
_cod_data_source_block           lbj4_a
_cod_depositor_comments
'Adding full bibliography for 7133949--7133951.cif.'
_cod_original_cell_volume        85478(30)
_cod_database_code               7133951
_shelx_shelxl_version_number     2019/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C142-C103
 1.43 with sigma of 0.002
 C178-C179
 1.55 with sigma of 0.002
 C178-C59
 1.55 with sigma of 0.002
 C93-C92
 1.45 with sigma of 0.002
 C251-C384
 1.55 with sigma of 0.002
 C380-C260
 1.55 with sigma of 0.002
 C198-C199
 1.55 with sigma of 0.002
 C368-C371
 1.55 with sigma of 0.002
 N86-C85
 1.38 with sigma of 0.002
 C198-C200
 1.55 with sigma of 0.002
 N83-C84
 1.38 with sigma of 0.002
 C201-C198
 1.55 with sigma of 0.002
 C200-C199
 2.49 with sigma of 0.002
 C145-C112
 1.43 with sigma of 0.002
 C201-C199
 2.49 with sigma of 0.002
 C211-C371
 2.5 with sigma of 0.002
 C462-C582
 1.55 with sigma of 0.002
 C371-C369
 2.48 with sigma of 0.002
 C199-C90
 2.5 with sigma of 0.002
 C371-C370
 2.48 with sigma of 0.002
 C143-C1
 1.43 with sigma of 0.002
 C30-C174
 1.55 with sigma of 0.002
 C186-C79
 1.55 with sigma of 0.002
 C187-C186
 1.55 with sigma of 0.002
 C186-C188
 1.55 with sigma of 0.002
 C186-C189
 1.55 with sigma of 0.002
 C165-C162
 1.55 with sigma of 0.002
 C164-C162
 1.55 with sigma of 0.002
 C163-C162
 1.55 with sigma of 0.002
 C19-C162
 1.55 with sigma of 0.002
 C167-C166
 1.55 with sigma of 0.002
 C169-C166
 1.55 with sigma of 0.002
 C168-C166
 1.55 with sigma of 0.002
 C170-C39
 1.55 with sigma of 0.002
 C194-C99
 1.55 with sigma of 0.002
 C197-C194
 1.55 with sigma of 0.002
 C195-C194
 1.55 with sigma of 0.002
 C196-C194
 1.55 with sigma of 0.002
 C383-C380
 1.55 with sigma of 0.002
 C381-C380
 1.55 with sigma of 0.002
 C382-C380
 1.55 with sigma of 0.002
 C33-C32
 1.45 with sigma of 0.002
 C37-C36
 1.45 with sigma of 0.002
 N26-C27
 1.38 with sigma of 0.002
 N26-C25
 1.38 with sigma of 0.002
 N23-C24
 1.38 with sigma of 0.002
 N23-C22
 1.38 with sigma of 0.002
 C376-C378
 1.55 with sigma of 0.002
 C376-C377
 1.55 with sigma of 0.002
 C376-C379
 1.55 with sigma of 0.002
 C280-C388
 1.55 with sigma of 0.002
 C388-C389
 1.55 with sigma of 0.002
 C390-C388
 1.55 with sigma of 0.002
 C391-C388
 1.55 with sigma of 0.002
 C271-C392
 1.55 with sigma of 0.002
 C182-C50
 1.55 with sigma of 0.002
 C183-C182
 1.55 with sigma of 0.002
 C182-C185
 1.55 with sigma of 0.002
 C182-C184
 1.55 with sigma of 0.002
 C364-C220
 1.55 with sigma of 0.002
 C368-C211
 1.55 with sigma of 0.002
 C396-C300
 1.55 with sigma of 0.002
 C399-C396
 1.55 with sigma of 0.002
 C398-C396
 1.55 with sigma of 0.002
 C396-C397
 1.55 with sigma of 0.002
 C170-C172
 1.55 with sigma of 0.002
 C170-C173
 1.55 with sigma of 0.002
 C171-C170
 1.55 with sigma of 0.002
 C176-C174
 1.55 with sigma of 0.002
 C175-C174
 1.55 with sigma of 0.002
 C177-C174
 1.55 with sigma of 0.002
 C180-C178
 1.55 with sigma of 0.002
 C181-C178
 1.55 with sigma of 0.002
 C190-C191
 1.55 with sigma of 0.002
 C190-C192
 1.55 with sigma of 0.002
 C193-C190
 1.55 with sigma of 0.002
 C70-C190
 1.55 with sigma of 0.002
 C200-C201
 2.49 with sigma of 0.002
 C776-C644
 1.55 with sigma of 0.002
 C366-C364
 1.55 with sigma of 0.002
 C367-C364
 1.55 with sigma of 0.002
 C365-C364
 1.55 with sigma of 0.002
 C795-C793
 2.48 with sigma of 0.002
 C794-C793
 2.48 with sigma of 0.002
 C795-C794
 2.48 with sigma of 0.002
 C695-C804
 1.55 with sigma of 0.002
 C807-C804
 1.55 with sigma of 0.002
 C806-C804
 1.55 with sigma of 0.002
 C805-C804
 1.55 with sigma of 0.002
 C379-C377
 2.49 with sigma of 0.002
 C379-C378
 2.49 with sigma of 0.002
 C377-C378
 2.49 with sigma of 0.002
 C400-C291
 1.55 with sigma of 0.002
 C402-C400
 1.55 with sigma of 0.002
 C401-C400
 1.55 with sigma of 0.002
 C403-C400
 1.55 with sigma of 0.002
 C372-C240
 1.55 with sigma of 0.002
 C375-C372
 1.55 with sigma of 0.002
 C373-C372
 1.55 with sigma of 0.002
 C374-C372
 1.55 with sigma of 0.002
 C370-C368
 1.55 with sigma of 0.002
 C368-C369
 1.55 with sigma of 0.002
 C201-C200
 2.49 with sigma of 0.002
 C581-C580
 2.49 with sigma of 0.002
 C580-C579
 2.49 with sigma of 0.002
 C581-C579
 2.49 with sigma of 0.002
 C578-C581
 1.55 with sigma of 0.002
 C580-C578
 1.55 with sigma of 0.002
 C578-C579
 1.55 with sigma of 0.002
 C433-C578
 1.55 with sigma of 0.002
 C211-C370
 2.5 with sigma of 0.002
 C211-C369
 2.5 with sigma of 0.002
 C370-C369
 2.48 with sigma of 0.002
 C200-C90
 2.5 with sigma of 0.002
 C201-C90
 2.5 with sigma of 0.002
 C603-C602
 1.55 with sigma of 0.002
 C604-C602
 1.55 with sigma of 0.002
 C605-C602
 1.55 with sigma of 0.002
 C587-C586
 1.55 with sigma of 0.002
 C588-C586
 1.55 with sigma of 0.002
 C589-C586
 1.55 with sigma of 0.002
 C577-C574
 1.55 with sigma of 0.002
 C575-C574
 1.55 with sigma of 0.002
 C576-C574
 1.55 with sigma of 0.002
 C413-C570
 1.55 with sigma of 0.002
 C571-C570
 1.55 with sigma of 0.002
 C572-C570
 1.55 with sigma of 0.002
 C573-C570
 1.55 with sigma of 0.002
 C785-C784
 1.55 with sigma of 0.002
 C786-C784
 1.55 with sigma of 0.002
 C787-C784
 1.55 with sigma of 0.002
 C774-C772
 1.55 with sigma of 0.002
 C775-C772
 1.55 with sigma of 0.002
 C772-C773
 1.55 with sigma of 0.002
 C773-C775
 2.49 with sigma of 0.002
 C774-C775
 2.49 with sigma of 0.002
 C773-C774
 2.49 with sigma of 0.002
 C792-C794
 1.55 with sigma of 0.002
 C793-C792
 1.55 with sigma of 0.002
 C792-C795
 1.55 with sigma of 0.002
 C590-C593
 1.55 with sigma of 0.002
 C591-C590
 1.55 with sigma of 0.002
 C592-C590
 1.55 with sigma of 0.002
 C187-C189
 2.49 with sigma of 0.002
 C187-C188
 2.49 with sigma of 0.002
 C188-C189
 2.49 with sigma of 0.002
 C768-C624
 1.55 with sigma of 0.002
 C769-C768
 1.55 with sigma of 0.002
 C770-C768
 1.55 with sigma of 0.002
 C771-C768
 1.55 with sigma of 0.002
 C800-C704
 1.55 with sigma of 0.002
 C384-C385
 1.55 with sigma of 0.002
 C384-C386
 1.55 with sigma of 0.002
 C385-C387
 2.49 with sigma of 0.002
 C385-C386
 2.49 with sigma of 0.002
 C386-C387
 2.49 with sigma of 0.002
 C566-C569
 1.55 with sigma of 0.002
 C566-C567
 1.55 with sigma of 0.002
 C566-C568
 1.55 with sigma of 0.002
 C569-C568
 2.49 with sigma of 0.002
 C569-C567
 2.49 with sigma of 0.002
 C567-C568
 2.49 with sigma of 0.002
 C800-C803
 1.55 with sigma of 0.002
 C800-C802
 1.55 with sigma of 0.002
 C800-C801
 1.55 with sigma of 0.002
 C585-C582
 1.55 with sigma of 0.002
 C583-C582
 1.55 with sigma of 0.002
 C584-C582
 1.55 with sigma of 0.002
 C585-C583
 2.49 with sigma of 0.002
 C585-C584
 2.49 with sigma of 0.002
 C583-C584
 2.49 with sigma of 0.002
 C801-C803
 2.49 with sigma of 0.002
 C803-C802
 2.49 with sigma of 0.002
 C802-C801
 2.49 with sigma of 0.002
 C777-C779
 2.49 with sigma of 0.002
 C779-C778
 2.49 with sigma of 0.002
 C778-C777
 2.49 with sigma of 0.002
 C778-C776
 1.55 with sigma of 0.002
 C777-C776
 1.55 with sigma of 0.002
 C779-C776
 1.55 with sigma of 0.002
 C392-C393
 1.55 with sigma of 0.002
 C392-C395
 1.55 with sigma of 0.002
 C392-C394
 1.55 with sigma of 0.002
 C395-C393
 2.49 with sigma of 0.002
 C393-C394
 2.49 with sigma of 0.002
 C395-C394
 2.49 with sigma of 0.002
 C698-C697
 1.45 with sigma of 0.002
 N688-C689
 1.38 with sigma of 0.002
 N688-C687
 1.38 with sigma of 0.002
 N86-C87
 1.38 with sigma of 0.002
 N83-C82
 1.38 with sigma of 0.002
 C87-C92
 1.4 with sigma of 0.002
 C780-C635
 1.55 with sigma of 0.002
 C781-C780
 1.55 with sigma of 0.002
 C783-C780
 1.55 with sigma of 0.002
 C782-C780
 1.55 with sigma of 0.002
3. Restrained dihedral angles
 C87-C92-C93-C94
 fixed at 177 with sigma of 0.04
4. Rigid bond restraints
 C198, C201, C199, C200
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C371, C368, C370, C369
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C461, C460, C445, N446, C444
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C367, C364, C365, C366
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C183, C182, C185, C184
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C580, C578, C579, C581
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C776
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C400, C402, C403, C401
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C81 \\sim C100 \\sim C99 \\sim C98 \\sim C97 \\sim C82 \\sim N83 \\sim C84
\\sim C96 \\sim C95 \\sim C94 \\sim C93 \\sim C85 \\sim N86 \\sim C87 \\sim C91
\\sim C90 \\sim C89 \\sim C88: within 1.7A with sigma of 0.004 and sigma for
terminal atoms of 0.008 within 1.7A
C462 \\sim C461 \\sim C460 \\sim C459: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.008 within 1.7A
Uanis(C152) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C178) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C181) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C352) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C463) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C179) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C180) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C552) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C254) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C423) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C57) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C673) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C120) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C633) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C260) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C45) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C253) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C404) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C353) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C47) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C553) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C259) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C153) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C462) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C674) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C44) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C89) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C246) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C634) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C252) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C59) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C115) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C245) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C56) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C460) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C250) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C405) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C60) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C675) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C258) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C635) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C251) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C243) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C116) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C636) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C445) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C676) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C407) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C257) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C87) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C51) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C42) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C242) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C92) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C256) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C637) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N406) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C444) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C677) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C249) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C408) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C118) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C261) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C248) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C672) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C255) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C53) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N446) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C632) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C91) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C119) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N671) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C447) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N409) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N631) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C93) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C85) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C459) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C410) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C670) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C630) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C638) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C458) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C411) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N86) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C678) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C457) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C639) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C94) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C412) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C679) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C413) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C629) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C680) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C95) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C456) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C448) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C681) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C414) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C641) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C96) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C640) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N449) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C669) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C415) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N83) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C450) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C416) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N668) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C642) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C417) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C682) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C455) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C627) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C667) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N628) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C418) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C454) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C643) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C683) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C453) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C419) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C420) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C452) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C644) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C684) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C645) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C685) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C421) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C451) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C422) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C626) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C666) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C461) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C110) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C109) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N108) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C113) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C112) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C111) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C162) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C163) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C165) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C164) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C167) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C168) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C169) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C166) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C107) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N101) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C102) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C103) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C104) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C105) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C106) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C142) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C143) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C146) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C147) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C68) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C67) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C71) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C69) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C70) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C73) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C65) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C74) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C76) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N63) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C62) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C77) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C78) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C80) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C61) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C154) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C155) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C122) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N121) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C126) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C125) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C124) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C123) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C127) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C145) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C144) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C335) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N330) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C336) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C331) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C332) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C333) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C334) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C282) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C301) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C300) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C299) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C298) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C283) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C285) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C297) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C296) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C295) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C294) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C286) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C291) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C292) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C293) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C289) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C290) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C288) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C363) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C362) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N337) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C343) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C342) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C341) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C340) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C339) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C338) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C357) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C356) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C355) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C354) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C380) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C383) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C381) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C382) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N309) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C315) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C314) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C310) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C311) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C312) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C313) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C210) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C209) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C208) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C213) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C212) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C211) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C214) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C206) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C205) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C217) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C216) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C215) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C218) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C203) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C202) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C221) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C220) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C219) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C308) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N302) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C303) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C304) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C305) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C306) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C307) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C130) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C131) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C132) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C133) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N128) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C129) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C158) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C159) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C81) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C82) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C97) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C98) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C99) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C100) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C161) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C160) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C138) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C140) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C139) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N135) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C136) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C137) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C141) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C29) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C30) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C31) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C32) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C25) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C33) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C34) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C21) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N46) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C150) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C151) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C196) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C194) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C195) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C197) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C134) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C231) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C232) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C233) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C228) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C229) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C230) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C226) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C225) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C237) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C236) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C235) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C234) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C223) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C238) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C222) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C241) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C240) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C239) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C388) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C389) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C391) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C390) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C271) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C270) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C269) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C268) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C273) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C272) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C274) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C266) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C265) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C277) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C276) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C275) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C263) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C262) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C281) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C280) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C279) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C278) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C359) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C358) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N204) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N207) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C347) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C346) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C344) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C345) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C173) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C170) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C172) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C171) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C349) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C348) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C746) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N741) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C742) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C747) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C743) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C744) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C745) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C767) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C766) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C693) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C694) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C695) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C696) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C697) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C692) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N691) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C690) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C689) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N688) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C687) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C686) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C705) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C704) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C703) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C702) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C701) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C700) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C699) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C698) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C765) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C764) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C737) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C738) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C739) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N734) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C740) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C735) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C736) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C762) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C763) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C364) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C367) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C365) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C366) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C761) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C760) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C731) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C732) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N727) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C728) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C733) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C729) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C730) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C759) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C758) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C654) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C653) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C652) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C657) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C656) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C655) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C658) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C650) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N651) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C659) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C660) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C661) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C649) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N648) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C647) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C662) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C663) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C664) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C665) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C646) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C757) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C756) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C724) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C723) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C722) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C721) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N720) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C726) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C725) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C755) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C754) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C753) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C752) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C715) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C716) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C717) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C718) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N713) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C714) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C719) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C751) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C750) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C613) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C614) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C615) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C616) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C617) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C612) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N611) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C610) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C618) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C619) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C620) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C621) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C609) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C622) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C607) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N608) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C606) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C625) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C624) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C623) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C749) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C748) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C707) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C709) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C708) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C710) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C711) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N706) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C712) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N539) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C545) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C544) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C540) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C541) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C542) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C543) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C565) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C564) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C510) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C509) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N504) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C507) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C506) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C505) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C508) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C546) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C547) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C549) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C548) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C512) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C513) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C514) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C515) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C516) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N511) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C517) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C550) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C551) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C424) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C443) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C442) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C441) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C440) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C425) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N426) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C427) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C439) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C438) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C437) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C436) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C428) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N429) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C430) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C435) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C434) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C433) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C431) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C432) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C520) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C521) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C522) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C523) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N518) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C519) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C524) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C554) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C555) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C556) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C557) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C528) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C529) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C530) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N525) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C526) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C527) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C558) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C559) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C483) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C464) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C465) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N466) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C467) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C479) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C480) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C481) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C482) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C478) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C477) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C476) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C468) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N469) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C470) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C471) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C472) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C473) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C474) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C475) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C560) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C561) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C534) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C533) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C535) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C536) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C537) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N532) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C538) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C562) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C563) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C491) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C492) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C493) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C494) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C495) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C496) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C497) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C498) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C499) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C500) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C501) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C502) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C503) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C484) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C485) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N486) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C487) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C488) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N489) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C490) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C600) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C598) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C601) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C599) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C594) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C595) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C597) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C596) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C788) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C790) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C791) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C789) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C780) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C781) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C782) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C783) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C804) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C805) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C806) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C807) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C602) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C604) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C605) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C603) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C570) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C571) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C572) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C573) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C320) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C351) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C319) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C321) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N316) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C322) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C317) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C318) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C58) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C149) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C148) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I23) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C327) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C326) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C325) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C329) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(I5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
6.a Aromatic/amide H refined with riding coordinates:
 N668(H668), N267(H267), N489(H489), N207(H207), N227(H227), N466(H466),
 N204(H204), N691(H691), N406(H406), N247(H247), N23(H23), N426(H426),
 N287(H287), N486(H486), N86(H86), N26(H26), N688(H688), N6(H6), N63(H63),
 N66(H66), N409(H409), N264(H264), N83(H83), N648(H648), N244(H244), N469(H469),
  N449(H449), N608(H608), N446(H446), N3(H3), C317(H317), C321(H321),
 C319(H319), N671(H671), N284(H284), N631(H631), N46(H46), C215(H215),
 C216(H216), C219(H219), C221(H221), N628(H628), N224(H224), N43(H43),
 C526(H526), C530(H530), C528(H528), C91(H91), C89(H89), N651(H651), C478(H478),
  C477(H477), C463(H463), C461(H461), N611(H611), C474(H474), C472(H472),
 C660(H660), C659(H659), C94(H94), C95(H95), C443(H443), C441(H441), C98(H98),
 C100(H100), C728(H728), C732(H732), C730(H730), C74(H74), C75(H75), C326(H326),
  C324(H324), C328(H328), C735(H735), C739(H739), C737(H737), C454(H454),
 C452(H452), C665(H665), C663(H663), C625(H625), C623(H623), C438(H438),
 C437(H437), C230(H230), C232(H232), C255(H255), C256(H256), C418(H418),
 C417(H417), C275(H275), C276(H276), C279(H279), C281(H281), C535(H535),
 C533(H533), C537(H537), C270(H270), C272(H272), C235(H235), C236(H236),
 C133(H133), C69(H69), C71(H71), C483(H483), C481(H481), C305(H305), C131(H131),
  C498(H498), C497(H497), C716(H716), C714(H714), C718(H718), C295(H295),
 C296(H296), C434(H434), C432(H432), C140(H140), C139(H139), C138(H138),
 C136(H136), C14(H14), C696(H696), C694(H694), C124(H124), C721(H721),
 C725(H725), C723(H723), C620(H620), C619(H619), C111(H111), C109(H109),
 C113(H113), C494(H494), C492(H492), C29(H29), C241(H241), C503(H503),
 C501(H501), C11(H11), C414(H414), C412(H412), C129(H129), C505(H505),
 C509(H509), C508(H508), C507(H507), C458(H458), C457(H457), C78(H78), C60(H60),
  C616(H616), C614(H614), C40(H40), C636(H636), C634(H634), C250(H250),
 C252(H252), C290(H290), C292(H292), C680(H680), C679(H679), C126(H126),
 C49(H49), C544(H544), C542(H542), C541(H541), C540(H540), C239(H239),
 C331(H331), C335(H335), C333(H333), C80(H80), C15(H15), C640(H640), C639(H639),
  C38(H38), C35(H35), C314(H314), C312(H312), C310(H310), C122(H122),
 C521(H521), C519(H519), C523(H523), C34(H34), C58(H58), C54(H54), C31(H31),
 C685(H685), C683(H683), C700(H700), C699(H699), C676(H676), C674(H674),
 C304(H304), C303(H303), C9(H9), C261(H261), C259(H259), C645(H645), C643(H643),
  C512(H512), C516(H516), C514(H514), C703(H703), C705(H705), C18(H18),
 C656(H656), C654(H654), C341(H341), C340(H340), C338(H338), C342(H342),
 C51(H51), C299(H299), C301(H301), C55(H55), C20(H20), C711(H711), C710(H710),
 C709(H709), C707(H707), C307(H307), C742(H742), C746(H746), C744(H744),
 C743(H743), N429(H429), C423(H423), C421(H421), C117(H117), C115(H115),
 C119(H119), C210(H210), C212(H212), C102(H102), C104(H104), C105(H105),
 C106(H106)
6.b Fitted hexagon refined as free rotating group:
 C318(C317,N316,C321,C320,C319), C205(C206,C214,C215,C216,C217), C202(C203,
 C218,C219,C220,C221), C526(N525,C530,C529,C528,C527), C467(C479,C478,C477,C476,
 C468), C444(C463,C462,C461,C460,C445), C470(C475,C474,C473,C472,C471),
 C649(C661,C660,C659,C658,C650), C424(C443,C442,C441,C440,C425), C82(C97,C98,
 C99,C100,C81), C729(C728,N727,C732,C731,C730), C65(C73,C74,C75,C76,C64),
 C327(C326,C325,C324,N323,C328), C735(N734,C739,C738,C737,C736), C450(C455,C454,
 C453,C452,C451), C646(C665,C664,C663,C662,C647), C606(C625,C624,C623,C622,
 C607), C439(C438,C437,C436,C428,C427), C229(C230,C231,C232,C233,C228),
 C254(C255,C256,C257,C245,C246), C408(C407,C419,C418,C417,C416), C274(C275,C276,
 C277,C265,C266), C278(C279,C280,C281,C262,C263), C535(C534,C533,N532,C537,
 C536), C269(C270,C271,C272,C273,C268), C225(C226,C234,C235,C236,C237), C67(C68,
 C69,C70,C71,C72), C464(C483,C482,C481,C480,C465), C487(C499,C498,C497,C496,
 C488), C716(C715,C714,N713,C718,C717), C285(C286,C294,C295,C296,C297),
 C430(C435,C434,C433,C432,C431), C140(C139,C138,C137,C136,N135), C693(C692,C697,
 C696,C695,C694), C721(N720,C725,C724,C723,C722), C609(C621,C620,C619,C618,
 C610), C111(C110,C109,N108,C113,C112), C490(C495,C494,C493,C492,C491),
 C484(C503,C502,C501,C500,C485), C415(C414,C413,C412,C411,C410), C505(N504,C509,
 C508,C507,C506), C447(C459,C458,C457,C456,C448), C612(C617,C616,C615,C614,
 C613), C636(C635,C634,C633,C632,C637), C249(C250,C251,C252,C253,C248),
 C293(C288,C289,C290,C291,C292), C681(C680,C679,C678,C670,C669), N539(C544,C543,
 C542,C541,C540), C332(C331,N330,C335,C334,C333), C629(C641,C640,C639,C638,
 C630), C314(C313,C312,C311,C310,N309), C521(C520,C519,N518,C523,C522),
 C685(C684,C683,C682,C667,C666), C700(C699,C698,C690,C689,C701), C672(C677,C676,
 C675,C674,C673), C260(C261,C242,C243,C258,C259), C626(C645,C644,C643,C642,
 C627), C513(C512,N511,C516,C515,C514), C703(C702,C687,C686,C705,C704),
 C656(C655,C654,C653,C652,C657), C341(C340,C339,C338,N337,C342), C298(C299,C300,
 C301,C282,C283), N706(C711,C710,C709,C708,C707), C742(N741,C746,C745,C744,
 C743), C405(C404,C423,C422,C421,C420), C118(C117,C116,C115,N114,C119),
 C208(C209,C210,C211,C212,C213), N101(C102,C103,C104,C105,C106)
6.c Idealised Me refined as rotating group:
 C120(H12A,H12B,H12C), C531(H53A,H53B,H53C), C807(H80A,H80B,H80C), C141(H14A,
 H14B,H14C), C573(H57A,H57B,H57C), C195(H19A,H19B,H19C), C322(H32A,H32B,H32C),
 C336(H33A,H33B,H33C), C571(H57D,H57E,H57F), C524(H52A,H52B,H52C), C127(H12D,
 H12E,H12F), C733(H73A,H73B,H73C), C517(H51A,H51B,H51C), C597(H59A,H59B,H59C),
 C783(H78A,H78B,H78C), C134(H13A,H13B,H13C), C572(H57G,H57H,H57I), C329(H32D,
 H32E,H32F), C538(H53D,H53E,H53F), C805(H80D,H80E,H80F), C197(H19D,H19E,H19F),
 C510(H51D,H51E,H51F), C308(H30A,H30B,H30C), C196(H19G,H19H,H19I), C315(H31A,
 H31B,H31C), C599(H59D,H59E,H59F), C391(H39A,H39B,H39C), C601(H60A,H60B,H60C),
 C740(H74A,H74B,H74C), C747(H74D,H74E,H74F), C382(H38A,H38B,H38C), C712(H71A,
 H71B,H71C), C343(H34A,H34B,H34C), C600(H60D,H60E,H60F), C781(H78D,H78E,H78F),
 C167(H16A,H16B,H16C), C782(H78G,H78H,H78I), C180(H18A,H18B,H18C), C603(H60G,
 H60H,H60I), C163(H16D,H16E,H16F), C719(H71D,H71E,H71F), C605(H60J,H60K,H60L),
 C381(H38D,H38E,H38F), C114(H11A,H11B,H11C), C168(H16G,H16H,H16I), C790(H79A,
 H79B,H79C), C389(H38G,H38H,H38I), C181(H18D,H18E,H18F), C596(H59G,H59H,H59I),
 C604(H60M,H60N,H60O), C595(H59J,H59K,H59L), C390(H39D,H39E,H39F), C791(H79D,
 H79E,H79F), C789(H78J,H78K,H78L), C107(H10A,H10B,H10C), C169(H16J,H16K,H16L),
 C165(H16M,H16N,H16O), C164(H16P,H16Q,H16R), C383(H38J,H38K,H38L), C726(H72A,
 H72B,H72C), C545(H54A,H54B,H54C), C367(H36A,H36B,H36C), C366(H36D,H36E,H36F),
 C365(H36G,H36H,H36I), C179(H17A,H17B,H17C), C171(H17D,H17E,H17F), C172(H17G,
 H17H,H17I), C173(H17J,H17K,H17L), C806(H80G,H80H,H80I)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
