#------------------------------------------------------------------------------
#$Date: 2020-06-19 04:06:55 +0300 (Fri, 19 Jun 2020) $
#$Revision: 253259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/83/1558359.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_1558359
loop_
_publ_author_name
'Berry, Stuart N.'
'Qin, Lei'
'Lewis, William'
'Jolliffe, Katrina A.'
_publ_section_title
;
 Conformationally Adaptable Macrocyclic Receptors for Ditopic Anions:
 Analysis of Chelate Cooperativity in Aqueous Containing Media
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D0SC02533J
_journal_year                    2020
_chemical_formula_moiety
'2(C60 H70 N10 S4), 4(C16 H36 N), 2(C9 H14 O4)'
_chemical_formula_sum            'C206 H324 N24 O10 S10'
_chemical_formula_weight         3617.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-20 deposited with the CCDC.	2020-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.382(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   32.333(8)
_cell_length_b                   32.042(8)
_cell_length_c                   22.621(5)
_cell_measurement_reflns_used    1174
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.25
_cell_measurement_theta_min      2.17
_cell_volume                     21346(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Bruker Nonius APEX2 area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'mirror optics'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2750
_diffrn_reflns_av_unetI/netI     0.3867
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            53500
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        25.147
_diffrn_reflns_theta_max         25.147
_diffrn_reflns_theta_min         0.939
_diffrn_source                   'rotating anode'
_diffrn_source_type              'FR591 rotating anode source'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0751 before and 0.0546 after correction. The Ratio of minimum to maximum transmission is 0.9110. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_description       needle
_exptl_crystal_F_000             7872
_exptl_crystal_recrystallization_method 'crystallised from DMSO'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.061
_exptl_crystal_size_min          0.057
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         18235
_refine_ls_number_restraints     2617
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.3840
_refine_ls_R_factor_gt           0.1359
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3209
_refine_ls_wR_factor_ref         0.4589
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4231
_reflns_number_total             18235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0sc02533j2.cif
_cod_data_source_block           kaj19_s1742_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        21345(9)
_cod_database_code               1558359
_sydney_internal_submission_code kaj19_s1742
_sydney_internal_submission_date 2019-02-14
_sydney_internal_submission_number s1742
_sydney_internal_client_code     SNB
_sydney_internal_client_email    stuart.berry@sydney.edu.au
_sydney_internal_client_name     'Stuart Berry'
_sydney_internal_supervisor_code kaj
_sydney_internal_supervisor_name 'Kate Jolliffe'
_sydney_internal_collection_date 2019-02-21
_sydney_internal_collection_user wlew0588
_sydney_internal_process_date    2019-02-25
_sydney_internal_process_user    wlew0588
_sydney_internal_solution_date   2019-02-25
_sydney_internal_solution_user   wlew0588
_sydney_internal_refine_date     2019-02-26
_sydney_internal_refine_user     wlew0588
_sydney_internal_check_and_archive_date 2019-02-27
_sydney_internal_check_user      wlew0588
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2018/3
_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 C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 H87A-H92B
 -2.1 with sigma of 0.02
 H10G-H24E_$4
 -2.2 with sigma of 0.02
 N4-H4 = N5-H5 = N3-H3 = N2-H2 = N1-H1
 0.88 with sigma of 0.02
 N6-H6 = N7-H7A = N8-H8 = N9-H9 = N10-H10A
 0.88 with sigma of 0.02
 H9-H10A
 -2.1 with sigma of 0.02
 H87A-H92A
 -2.1 with sigma of 0.02
 H4-H5
 -2.1 with sigma of 0.02
 H7A-H8
 -2.1 with sigma of 0.02
 H10E-H26A
 -2.2 with sigma of 0.02
 H26F-H64B_$5
 -2.2 with sigma of 0.02
 H7-H26F
 -2.1 with sigma of 0.02
 H69A_$1-H68A
 -2.2 with sigma of 0.02
 H68B-H81B_$3
 -2.2 with sigma of 0.02
 H86B-H93A_$2
 -2.2 with sigma of 0.02
 H86A-H93A_$2
 -2.2 with sigma of 0.02
 C47-C46 = C51-C46 = C50-C49 = C49-C48 = C21-C16 = C17-C16 = C19-C18 = C20-C19
 = C51-C50 = C48-C47 = C18-C17 = C21-C20
 1.39 with sigma of 0.01
 O3-O4 \\sim O1-O2
 with sigma of 0.02
 C69-C70 \\sim C65-C64
 with sigma of 0.02
 C64-C64_$1 \\sim C69_$1-C69
 with sigma of 0.02
 C87-C91 \\sim C87-C99 \\sim C87-C95 \\sim C91-C95 \\sim C91-C99 \\sim C95-C99
\\sim C71-C75 \\sim C71-C79
 \\sim C71-C83 \\sim C75-C79 \\sim C75-C83 \\sim C79-C83
 with sigma of 0.02
 C76-C75 \\sim C80-C79 \\sim C84-C83 \\sim C72-C71 \\sim C88-C87 \\sim C92-C91
\\sim C99-C100 \\sim C96-C95
 with sigma of 0.02
 N11-C76 \\sim N11-C72 \\sim N11-C80 \\sim N11-C84 \\sim N12-C88 \\sim N12-C92
\\sim N12-C100 \\sim N12-C96
 with sigma of 0.02
 N12-C91 \\sim N12-C87 \\sim N12-C99 \\sim N12-C95 \\sim N11-C75 \\sim N11-C71
\\sim N11-C79 \\sim N11-C83
 with sigma of 0.02
 O2-C61 \\sim O1-C61 \\sim O4-C66 \\sim O3-C66
 with sigma of 0.02
 O3-C67 \\sim C67-O4 \\sim O1-C62 \\sim C62-O2
 with sigma of 0.02
 C68-C67 \\sim C63-C62
 with sigma of 0.02
 C69-C68 \\sim C64-C63
 with sigma of 0.02
 C67-C69 \\sim C62-C64
 with sigma of 0.02
 C63-C65 \\sim C68-C70
 with sigma of 0.02
 C62-C61 \\sim C67-C66
 with sigma of 0.02
 C66-C68 \\sim C61-C63
 with sigma of 0.02
 C68-C67 \\sim C69-C68 \\sim C70-C69 \\sim C63-C62 \\sim C64-C63 \\sim C65-C64
 with sigma of 0.02
 C25-C23 \\sim C25A-C23 \\sim C24-C23 \\sim C24A-C23 \\sim C26-C23 \\sim
C26A-C23 \\sim C30-C27 \\sim C28-
 C27 \\sim C29-C27 \\sim C58-C57 \\sim C60-C57 \\sim C59-C57 \\sim C56-C53
\\sim C55A-C53 \\sim C55-C53 ~
 C54A-C53 \\sim C54-C53 \\sim C56A-C53
 with sigma of 0.02
 C24-C25 \\sim C25-C26 \\sim C26-C24 \\sim C24A-C25A \\sim C25A-C26A \\sim
C26A-C24A \\sim C28-C29 ~
 C29-C30 \\sim C30-C28 \\sim C54-C55 \\sim C55-C56 \\sim C56-C54 \\sim
C54A-C55A \\sim C55A-C56A \\sim C56A-
 C54A \\sim C58-C59 \\sim C59-C60 \\sim C60-C58
 with sigma of 0.02
 C6-C24 \\sim C6-C25 \\sim C6-C26 \\sim C6-C24A \\sim C6-C25A \\sim C6-C26A
\\sim C11-C28 \\sim C11-C29 ~
 C11-C30 \\sim C36-C54 \\sim C36-C55 \\sim C36-C56 \\sim C36-C54A \\sim
C36-C55A \\sim C36-C56A \\sim C41-
 C58 \\sim C41-C59 \\sim C41-C60
 with sigma of 0.02
 C75-C77 \\sim C79-C81 \\sim C83-C85 \\sim C71-C73 \\sim C87-C89 \\sim C91-C93
\\sim C99-C101 \\sim C95-C97
 with sigma of 0.02
 C89-C88 \\sim C97-C96 \\sim C101-C100 \\sim C93-C92 \\sim C77-C76 \\sim
C81-C80 \\sim C85-C84 \\sim C73-C72
 with sigma of 0.02
 C74-C73 \\sim C86-C85 \\sim C82-C81 \\sim C78-C77 \\sim C98-C97 \\sim C90-C89
\\sim C94-C93 \\sim C102-C101
 with sigma of 0.01
 C96-C98 \\sim C88-C90 \\sim C100-C102 \\sim C94-C92 \\sim C80-C82 \\sim
C78-C76 \\sim C72-C74 \\sim C84-C86
 with sigma of 0.02
 C20-C16 \\sim C16-C18 \\sim C21-C19 \\sim C19-C17 \\sim C47-C49 \\sim C49-C51
\\sim C48-C46 \\sim C46-C50
 \\sim C48-C50 \\sim C51-C47 \\sim C17-C21 \\sim C20-C18
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C24A)=Sof(H24D)=Sof(H24E)=Sof(H24F)=Sof(C25A)=Sof(H25D)=Sof(H25E)=
 Sof(H25F)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=1-FVAR(1)
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=FVAR(1)
 Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=Sof(C55A)=Sof(H55D)=Sof(H55E)=
 Sof(H55F)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=1-FVAR(2)
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=FVAR(2)
 Fixed Sof: H65A(0.5) H65B(0.5) H70A(0.5) H70B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C22(H22A,H22B), C45(H45A,H45B), C52(H52A,H52B), C87(H87A,
 H87B), C88(H88A,H88B), C89(H89A,H89B), C91(H91A,H91B), C92(H92A,H92B),
 C93(H93A,H93B), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C99(H99A,H99B),
  C100(H10B,H10C), C101(H10D,H10E), C71(H71A,H71B), C72(H72A,H72B), C73(H73A,
 H73B), C75(H75A,H75B), C76(H76A,H76B), C77(H77A,H77B), C79(H79A,H79B),
 C80(H80A,H80B), C81(H81A,H81B), C83(H83A,H83B), C84(H84A,H84B), C85(H85A,H85B),
  C62(H62A,H62B), C63(H63A,H63B), C64(H64A,H64B), C65(H65A,H65B), C67(H67A,
 H67B), C68(H68A,H68B), C69(H69A,H69B), C70(H70A,H70B)
6.b Me refined with riding coordinates:
 C24(H24A,H24B,H24C), C54A(H54D,H54E,H54F)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C7(H7), C10(H10), C12(H12), C17(H17), C18(H18), C20(H20), C21(H21),
 C35(H35), C37(H37), C40(H40), C42(H42), C47(H47), C48(H48), C50(H50), C51(H51)
6.d Idealised Me refined as rotating group:
 C24A(H24D,H24E,H24F), C25(H25A,H25B,H25C), C25A(H25D,H25E,H25F), C26(H26A,
 H26B,H26C), C26A(H26D,H26E,H26F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C), C54(H54A,H54B,H54C), C55(H55A,H55B,H55C), C55A(H55D,H55E,
 H55F), C56(H56A,H56B,H56C), C56A(H56D,H56E,H56F), C58(H58A,H58B,H58C),
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C90(H90A,H90B,H90C), C94(H94A,H94B,
 H94C), C98(H98A,H98B,H98C), C102(H10F,H10G,H10H), C74(H74A,H74B,H74C),
 C78(H78A,H78B,H78C), C82(H82A,H82B,H82C), C86(H86A,H86B,H86C)
;
_olex2_date_sample_data_collection 2019-02-21
_olex2_date_sample_submission    2019-02-14
_olex2_exptl_crystal_mounting_method 'in paratone-N on a micromount'
_olex2_submission_original_sample_id 'SB-1-100 plus TBA(2) Azelate'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.51189(9) 0.41422(9) 1.05246(14) 0.0635(9) Uani 1 1 d . U . . .
S2 S 0.29658(17) 0.29684(15) 0.6110(2) 0.1295(17) Uani 1 1 d . U . . .
N1 N 0.4894(3) 0.4535(3) 0.9400(4) 0.057(2) Uani 1 1 d D U . . .
H1 H 0.475(3) 0.460(3) 0.8986(17) 0.068 Uiso 1 1 d DR . . . .
N2 N 0.4323(3) 0.4173(3) 0.9472(4) 0.054(2) Uani 1 1 d D U . . .
H2 H 0.416(3) 0.429(3) 0.909(2) 0.065 Uiso 1 1 d DR . . . .
N3 N 0.3642(3) 0.3649(3) 0.8505(4) 0.057(2) Uani 1 1 d D U . . .
H3 H 0.371(3) 0.3882(17) 0.836(4) 0.068 Uiso 1 1 d DR . . . .
N4 N 0.3190(3) 0.3494(3) 0.7121(5) 0.073(2) Uani 1 1 d D U . . .
H4 H 0.332(3) 0.3725(16) 0.732(4) 0.087 Uiso 1 1 d DR . . . .
N5 N 0.3211(3) 0.3765(3) 0.6232(4) 0.080(3) Uani 1 1 d D U . . .
H5 H 0.328(4) 0.3996(15) 0.645(4) 0.096 Uiso 1 1 d DR . . . .
C1 C 0.4771(3) 0.4292(3) 0.9778(5) 0.052(2) Uani 1 1 d . U . . .
C2 C 0.4069(3) 0.3884(3) 0.9644(5) 0.055(2) Uani 1 1 d . U . . .
C3 C 0.3744(3) 0.3660(3) 0.9159(5) 0.055(2) Uani 1 1 d . U . . .
C4 C 0.3463(3) 0.3363(3) 0.9293(5) 0.059(2) Uani 1 1 d . U . . .
C5 C 0.3515(3) 0.3312(4) 0.9938(5) 0.062(2) Uani 1 1 d . U . . .
H5A H 0.332456 0.312184 1.003167 0.075 Uiso 1 1 calc R . . . .
C6 C 0.3829(3) 0.3528(4) 1.0420(4) 0.071(2) Uani 1 1 d D U . . .
C7 C 0.4101(3) 0.3825(4) 1.0277(5) 0.065(2) Uani 1 1 d . U . . .
H7 H 0.431172 0.398793 1.062046 0.078 Uiso 1 1 calc DR . . . .
C8 C 0.3290(4) 0.3360(4) 0.8200(5) 0.063(2) Uani 1 1 d . U . . .
C9 C 0.3067(4) 0.3267(4) 0.7547(5) 0.067(2) Uani 1 1 d . U . . .
C10 C 0.2740(4) 0.2961(4) 0.7400(6) 0.073(3) Uani 1 1 d . U . . .
H10 H 0.258430 0.288249 0.695768 0.088 Uiso 1 1 calc R . . . .
C11 C 0.2619(3) 0.2757(3) 0.7853(5) 0.079(3) Uani 1 1 d D U . . .
C12 C 0.2835(4) 0.2868(4) 0.8484(6) 0.070(3) Uani 1 1 d . U . . .
H12 H 0.275633 0.273637 0.879913 0.084 Uiso 1 1 calc R . . . .
C13 C 0.3173(3) 0.3175(3) 0.8678(5) 0.061(2) Uani 1 1 d . U . . .
C14 C 0.3131(4) 0.3425(4) 0.6496(6) 0.081(3) Uani 1 1 d . U . . .
C15 C 0.3186(4) 0.3791(4) 0.5571(5) 0.090(3) Uani 1 1 d . U . . .
H15A H 0.289423 0.392079 0.528207 0.107 Uiso 1 1 calc R . . . .
H15B H 0.319538 0.350596 0.540668 0.107 Uiso 1 1 calc R . . . .
C16 C 0.3584(3) 0.4051(3) 0.5557(5) 0.076(3) Uani 1 1 d D U . . .
C17 C 0.4011(3) 0.3879(3) 0.5786(5) 0.070(3) Uani 1 1 d D U . . .
H17 H 0.406431 0.360932 0.597668 0.085 Uiso 1 1 calc R . . . .
C18 C 0.4364(3) 0.4099(3) 0.5738(5) 0.060(2) Uani 1 1 d D U . . .
H18 H 0.465693 0.397641 0.588656 0.072 Uiso 1 1 calc R . . . .
C19 C 0.4294(3) 0.4498(3) 0.5475(5) 0.057(2) Uani 1 1 d D U . . .
C20 C 0.3866(3) 0.4675(3) 0.5274(4) 0.059(2) Uani 1 1 d D U . . .
H20 H 0.381378 0.495110 0.510596 0.071 Uiso 1 1 calc R . . . .
C21 C 0.3516(3) 0.4449(3) 0.5321(5) 0.062(2) Uani 1 1 d D U . . .
H21 H 0.322377 0.457257 0.518626 0.075 Uiso 1 1 calc R . . . .
C22 C 0.4669(3) 0.4742(3) 0.5381(5) 0.056(3) Uani 1 1 d . U . . .
H22A H 0.456435 0.480679 0.491376 0.068 Uiso 1 1 calc R . . . .
H22B H 0.471137 0.501091 0.561500 0.068 Uiso 1 1 calc R . . . .
C23 C 0.3860(3) 0.3497(3) 1.1101(5) 0.093(3) Uani 1 1 d D U . . .
C24 C 0.3589(8) 0.3166(7) 1.1222(9) 0.104(6) Uani 0.480(13) 1 d D U . A 1
H24A H 0.363450 0.317515 1.167825 0.156 Uiso 0.480(13) 1 calc R . . A 1
H24B H 0.326668 0.320938 1.094270 0.156 Uiso 0.480(13) 1 calc R . . A 1
H24C H 0.368520 0.289386 1.112731 0.156 Uiso 0.480(13) 1 calc R . . A 1
C24A C 0.3955(8) 0.2990(4) 1.1266(9) 0.106(6) Uani 0.520(13) 1 d D U . A 2
H24D H 0.374145 0.282559 1.090289 0.159 Uiso 0.520(13) 1 calc GR . . A 2
H24E H 0.391376 0.292337 1.166107 0.159 Uiso 0.520(13) 1 calc DGR . . A 2
H24F H 0.426680 0.292202 1.133157 0.159 Uiso 0.520(13) 1 calc GR . . A 2
C25 C 0.3617(8) 0.3933(6) 1.1171(9) 0.098(6) Uani 0.480(13) 1 d D U . A 1
H25A H 0.379536 0.417155 1.113502 0.147 Uiso 0.480(13) 1 calc GR . . A 1
H25B H 0.360141 0.394030 1.159457 0.147 Uiso 0.480(13) 1 calc GR . . A 1
H25C H 0.330932 0.394872 1.082575 0.147 Uiso 0.480(13) 1 calc GR . . A 1
C25A C 0.3430(5) 0.3552(9) 1.1189(9) 0.101(5) Uani 0.520(13) 1 d D U . A 2
H25D H 0.334258 0.384764 1.113517 0.152 Uiso 0.520(13) 1 calc GR . . A 2
H25E H 0.347632 0.345997 1.162475 0.152 Uiso 0.520(13) 1 calc GR . . A 2
H25F H 0.318801 0.338595 1.086417 0.152 Uiso 0.520(13) 1 calc GR . . A 2
C26 C 0.4337(5) 0.3535(8) 1.1621(8) 0.097(7) Uani 0.480(13) 1 d D U . A 1
H26A H 0.451168 0.328619 1.161451 0.145 Uiso 0.480(13) 1 calc DGR . . A 1
H26B H 0.432646 0.355889 1.204667 0.145 Uiso 0.480(13) 1 calc GR . . A 1
H26C H 0.448237 0.378328 1.154010 0.145 Uiso 0.480(13) 1 calc GR . . A 1
C26A C 0.4266(6) 0.3687(6) 1.1625(7) 0.089(6) Uani 0.520(13) 1 d D U . A 2
H26D H 0.453908 0.353795 1.165876 0.134 Uiso 0.520(13) 1 calc GR . . A 2
H26E H 0.423640 0.366759 1.203830 0.134 Uiso 0.520(13) 1 calc GR . . A 2
H26F H 0.428875 0.398118 1.152279 0.134 Uiso 0.520(13) 1 calc DGR . . A 2
C27 C 0.2261(4) 0.2410(4) 0.7607(5) 0.094(3) Uani 1 1 d D U . . .
C28 C 0.2191(4) 0.2193(4) 0.8152(5) 0.123(5) Uani 1 1 d D U . . .
H28A H 0.247803 0.206834 0.845036 0.184 Uiso 1 1 calc GR . . . .
H28B H 0.196130 0.197443 0.797147 0.184 Uiso 1 1 calc GR . . . .
H28C H 0.208876 0.239669 0.838611 0.184 Uiso 1 1 calc GR . . . .
C29 C 0.2421(4) 0.2067(4) 0.7258(6) 0.132(5) Uani 1 1 d D U . . .
H29A H 0.250397 0.219807 0.693068 0.198 Uiso 1 1 calc GR . . . .
H29B H 0.217378 0.186756 0.704658 0.198 Uiso 1 1 calc GR . . . .
H29C H 0.268464 0.192112 0.757700 0.198 Uiso 1 1 calc GR . . . .
C30 C 0.1815(3) 0.2583(4) 0.7113(6) 0.126(5) Uani 1 1 d D U . . .
H30A H 0.170572 0.280204 0.731526 0.189 Uiso 1 1 calc GR . . . .
H30B H 0.159005 0.235841 0.695901 0.189 Uiso 1 1 calc GR . . . .
H30C H 0.186202 0.270073 0.674530 0.189 Uiso 1 1 calc GR . . . .
S3 S 0.47976(11) 0.14252(15) 1.0529(2) 0.1230(16) Uani 1 1 d . U . . .
S4 S 0.27581(11) 0.05541(13) 0.58054(16) 0.0903(12) Uani 1 1 d . U . . .
N6 N 0.4959(3) 0.0849(4) 0.9806(6) 0.108(3) Uani 1 1 d D U . . .
H6 H 0.489(5) 0.060(2) 0.962(6) 0.130 Uiso 1 1 d DR . . . .
N7 N 0.4225(3) 0.0907(4) 0.9624(5) 0.091(3) Uani 1 1 d D U . . .
H7A H 0.422(3) 0.070(2) 0.936(3) 0.109 Uiso 1 1 d DR . . . .
N8 N 0.3447(3) 0.0811(3) 0.8396(4) 0.065(2) Uani 1 1 d D U . . .
H8 H 0.3714(14) 0.075(3) 0.842(4) 0.078 Uiso 1 1 d DR . . . .
N9 N 0.3161(3) 0.0457(3) 0.7106(4) 0.072(2) Uani 1 1 d D U . . .
H9 H 0.334(3) 0.027(2) 0.737(3) 0.087 Uiso 1 1 d DR . . . .
N10 N 0.3474(3) 0.0110(3) 0.6544(5) 0.079(2) Uani 1 1 d D U . . .
H10A H 0.370(2) 0.000(3) 0.688(3) 0.094 Uiso 1 1 d DR . . . .
C31 C 0.4650(4) 0.1054(5) 0.9965(6) 0.099(3) Uani 1 1 d . U . . .
C32 C 0.3796(4) 0.1065(4) 0.9566(5) 0.072(2) Uani 1 1 d . U . . .
C33 C 0.3441(3) 0.0999(4) 0.8954(5) 0.067(2) Uani 1 1 d . U . . .
C34 C 0.2997(3) 0.1116(4) 0.8850(5) 0.065(2) Uani 1 1 d . U . . .
C35 C 0.2909(4) 0.1296(4) 0.9341(5) 0.068(3) Uani 1 1 d . U . . .
H35 H 0.260686 0.136931 0.926951 0.082 Uiso 1 1 calc R . . . .
C36 C 0.3260(3) 0.1367(3) 0.9933(5) 0.077(3) Uani 1 1 d D U . . .
C37 C 0.3705(4) 0.1240(4) 1.0040(5) 0.078(3) Uani 1 1 d . U . . .
H37 H 0.394484 0.127908 1.045702 0.094 Uiso 1 1 calc R . . . .
C38 C 0.3010(4) 0.0821(4) 0.7931(5) 0.063(2) Uani 1 1 d . U . . .
C39 C 0.2840(4) 0.0663(4) 0.7291(5) 0.067(2) Uani 1 1 d . U . . .
C40 C 0.2376(3) 0.0681(4) 0.6925(5) 0.066(3) Uani 1 1 d . U . . .
H40 H 0.225693 0.056961 0.649803 0.080 Uiso 1 1 calc R . . . .
C41 C 0.2075(3) 0.0857(3) 0.7155(5) 0.063(2) Uani 1 1 d D U . . .
C42 C 0.2247(3) 0.1017(3) 0.7775(5) 0.064(3) Uani 1 1 d . U . . .
H42 H 0.204883 0.114171 0.793926 0.077 Uiso 1 1 calc R . . . .
C43 C 0.2713(3) 0.0995(3) 0.8163(5) 0.063(2) Uani 1 1 d . U . . .
C44 C 0.3132(4) 0.0364(4) 0.6497(6) 0.072(3) Uani 1 1 d . U . . .
C45 C 0.3529(4) -0.0058(4) 0.5972(6) 0.092(3) Uani 1 1 d . U . . .
H45A H 0.322492 -0.008199 0.560853 0.111 Uiso 1 1 calc R . . . .
H45B H 0.365806 -0.034232 0.607523 0.111 Uiso 1 1 calc R . . . .
C46 C 0.3829(4) 0.0201(4) 0.5747(6) 0.103(3) Uani 1 1 d D U . . .
C47 C 0.3957(4) 0.0604(4) 0.5958(6) 0.113(3) Uani 1 1 d D U . . .
H47 H 0.387555 0.071964 0.628193 0.135 Uiso 1 1 calc R . . . .
C48 C 0.4205(4) 0.0845(4) 0.5706(6) 0.124(4) Uani 1 1 d D U . . .
H48 H 0.429044 0.112251 0.585608 0.148 Uiso 1 1 calc R . . . .
C49 C 0.4325(4) 0.0678(5) 0.5235(6) 0.122(4) Uani 1 1 d D U . . .
C50 C 0.4193(4) 0.0277(4) 0.5017(6) 0.125(4) Uani 1 1 d D U . . .
H50 H 0.428129 0.016101 0.470024 0.150 Uiso 1 1 calc R . . . .
C51 C 0.3933(4) 0.0040(4) 0.5250(6) 0.120(3) Uani 1 1 d D U . . .
H51 H 0.382731 -0.022829 0.507373 0.145 Uiso 1 1 calc R . . . .
C52 C 0.4568(4) 0.0983(6) 0.4938(7) 0.136(4) Uani 1 1 d . U . . .
H52A H 0.442731 0.096665 0.445826 0.163 Uiso 1 1 calc R . . . .
H52B H 0.454669 0.127457 0.506868 0.163 Uiso 1 1 calc R . . . .
C53 C 0.3178(3) 0.1572(3) 1.0485(5) 0.087(3) Uani 1 1 d D U . . .
C54 C 0.3482(6) 0.1947(4) 1.0747(8) 0.088(5) Uani 0.615(10) 1 d D U . B 1
H54A H 0.379134 0.187768 1.080310 0.132 Uiso 0.615(10) 1 calc GR . . B 1
H54B H 0.348501 0.202707 1.116703 0.132 Uiso 0.615(10) 1 calc GR . . B 1
H54C H 0.336734 0.218007 1.044180 0.132 Uiso 0.615(10) 1 calc GR . . B 1
C54A C 0.3609(6) 0.1692(9) 1.1053(8) 0.089(7) Uani 0.385(10) 1 d D U . B 2
H54D H 0.380275 0.185364 1.089915 0.134 Uiso 0.385(10) 1 calc R . . B 2
H54E H 0.353517 0.186178 1.135691 0.134 Uiso 0.385(10) 1 calc R . . B 2
H54F H 0.377018 0.143965 1.127342 0.134 Uiso 0.385(10) 1 calc R . . B 2
C55 C 0.3334(6) 0.1247(5) 1.1070(6) 0.085(5) Uani 0.615(10) 1 d D U . B 1
H55A H 0.322767 0.096724 1.090094 0.128 Uiso 0.615(10) 1 calc GR . . B 1
H55B H 0.320268 0.132763 1.137493 0.128 Uiso 0.615(10) 1 calc GR . . B 1
H55C H 0.366553 0.124700 1.129539 0.128 Uiso 0.615(10) 1 calc GR . . B 1
C55A C 0.2861(8) 0.1323(8) 1.0679(11) 0.093(6) Uani 0.385(10) 1 d D U . B 2
H55D H 0.262473 0.119695 1.029215 0.139 Uiso 0.385(10) 1 calc GR . . B 2
H55E H 0.272024 0.150671 1.088938 0.139 Uiso 0.385(10) 1 calc GR . . B 2
H55F H 0.303150 0.110240 1.098177 0.139 Uiso 0.385(10) 1 calc GR . . B 2
C56 C 0.2689(4) 0.1661(6) 1.0332(8) 0.096(5) Uani 0.615(10) 1 d D U . B 1
H56A H 0.259604 0.191767 1.007452 0.144 Uiso 0.615(10) 1 calc GR . . B 1
H56B H 0.265101 0.169550 1.073652 0.144 Uiso 0.615(10) 1 calc GR . . B 1
H56C H 0.250121 0.142802 1.008340 0.144 Uiso 0.615(10) 1 calc GR . . B 1
C56A C 0.2923(9) 0.2001(5) 1.0197(11) 0.089(6) Uani 0.385(10) 1 d D U . B 2
H56D H 0.309362 0.215734 0.999951 0.133 Uiso 0.385(10) 1 calc GR . . B 2
H56E H 0.290152 0.216597 1.054784 0.133 Uiso 0.385(10) 1 calc GR . . B 2
H56F H 0.261727 0.194136 0.986792 0.133 Uiso 0.385(10) 1 calc GR . . B 2
C57 C 0.1574(3) 0.0853(3) 0.6721(5) 0.066(2) Uani 1 1 d D U . . .
C58 C 0.1283(3) 0.1022(3) 0.7059(4) 0.076(3) Uani 1 1 d D U . . .
H58A H 0.133154 0.085095 0.744052 0.114 Uiso 1 1 calc GR . . . .
H58B H 0.096174 0.101228 0.675702 0.114 Uiso 1 1 calc GR . . . .
H58C H 0.136994 0.131149 0.719403 0.114 Uiso 1 1 calc GR . . . .
C59 C 0.1416(3) 0.0404(3) 0.6490(5) 0.076(3) Uani 1 1 d D U . . .
H59A H 0.158560 0.029626 0.624912 0.114 Uiso 1 1 calc GR . . . .
H59B H 0.109095 0.040510 0.620633 0.114 Uiso 1 1 calc GR . . . .
H59C H 0.147200 0.022537 0.686660 0.114 Uiso 1 1 calc GR . . . .
C60 C 0.1475(3) 0.1129(3) 0.6120(4) 0.076(3) Uani 1 1 d D U . . .
H60A H 0.157118 0.141558 0.625883 0.114 Uiso 1 1 calc GR . . . .
H60B H 0.114818 0.112451 0.584411 0.114 Uiso 1 1 calc GR . . . .
H60C H 0.164116 0.102113 0.587583 0.114 Uiso 1 1 calc GR . . . .
N12 N 0.4979(3) 0.2763(3) 0.9719(5) 0.142(3) Uani 1 1 d D U . . .
C87 C 0.4836(5) 0.3127(4) 0.9245(5) 0.138(4) Uani 1 1 d D U . . .
H87A H 0.459882 0.328598 0.931839 0.166 Uiso 1 1 calc DR . . . .
H87B H 0.510080 0.331417 0.935398 0.166 Uiso 1 1 calc R . . . .
C88 C 0.4656(6) 0.3024(5) 0.8530(6) 0.144(4) Uani 1 1 d D U . . .
H88A H 0.435341 0.289184 0.838587 0.173 Uiso 1 1 calc R . . . .
H88B H 0.486256 0.282355 0.845476 0.173 Uiso 1 1 calc R . . . .
C89 C 0.4619(5) 0.3421(4) 0.8136(6) 0.130(4) Uani 1 1 d D U . . .
H89A H 0.445514 0.363763 0.826584 0.156 Uiso 1 1 calc R . . . .
H89B H 0.492743 0.352741 0.822950 0.156 Uiso 1 1 calc R . . . .
C90 C 0.4380(5) 0.3340(5) 0.7444(6) 0.151(6) Uani 1 1 d D U . . .
H90A H 0.440161 0.358608 0.720067 0.226 Uiso 1 1 calc GR . . . .
H90B H 0.406057 0.328047 0.733999 0.226 Uiso 1 1 calc GR . . . .
H90C H 0.451805 0.309990 0.732646 0.226 Uiso 1 1 calc GR . . . .
C91 C 0.5416(4) 0.2573(4) 0.9736(7) 0.146(4) Uani 1 1 d D U . . .
H91A H 0.547757 0.231002 0.998860 0.175 Uiso 1 1 calc R . . . .
H91B H 0.536849 0.249986 0.928713 0.175 Uiso 1 1 calc R . . . .
C92 C 0.5831(4) 0.2849(5) 1.0026(9) 0.169(5) Uani 1 1 d D U . . .
H92A H 0.593372 0.286535 1.050248 0.202 Uiso 1 1 calc DR . . . .
H92B H 0.575660 0.313461 0.984582 0.202 Uiso 1 1 calc DR . . . .
C93 C 0.6206(4) 0.2666(5) 0.9864(8) 0.182(5) Uani 1 1 d D U . . .
H93A H 0.620830 0.235877 0.991087 0.219 Uiso 1 1 calc DR . . . .
H93B H 0.614251 0.273025 0.940661 0.219 Uiso 1 1 calc R . . . .
C94 C 0.6652(5) 0.2831(6) 1.0284(9) 0.197(7) Uani 1 1 d D U . . .
H94A H 0.686805 0.276948 1.009412 0.295 Uiso 1 1 calc GR . . . .
H94B H 0.675590 0.270017 1.071318 0.295 Uiso 1 1 calc GR . . . .
H94C H 0.663109 0.313355 1.032766 0.295 Uiso 1 1 calc GR . . . .
C95 C 0.4620(4) 0.2421(4) 0.9515(7) 0.151(4) Uani 1 1 d D U . . .
H95A H 0.457493 0.231972 0.907907 0.181 Uiso 1 1 calc R . . . .
H95B H 0.473694 0.218378 0.982027 0.181 Uiso 1 1 calc R . . . .
C96 C 0.4162(4) 0.2550(5) 0.9494(9) 0.167(5) Uani 1 1 d D U . . .
H96A H 0.420193 0.264535 0.993121 0.201 Uiso 1 1 calc R . . . .
H96B H 0.404208 0.278779 0.919122 0.201 Uiso 1 1 calc R . . . .
C97 C 0.3823(5) 0.2197(6) 0.9280(9) 0.186(6) Uani 1 1 d D U . . .
H97A H 0.395139 0.195457 0.957019 0.223 Uiso 1 1 calc R . . . .
H97B H 0.354394 0.228465 0.932537 0.223 Uiso 1 1 calc R . . . .
C98 C 0.3703(6) 0.2067(6) 0.8607(9) 0.186(7) Uani 1 1 d D U . . .
H98A H 0.350891 0.228028 0.831079 0.279 Uiso 1 1 calc GR . . . .
H98B H 0.353898 0.180125 0.852494 0.279 Uiso 1 1 calc GR . . . .
H98C H 0.397990 0.203399 0.853546 0.279 Uiso 1 1 calc GR . . . .
C99 C 0.5057(5) 0.2931(4) 1.0379(5) 0.160(4) Uani 1 1 d D U . . .
H99A H 0.477005 0.305924 1.034652 0.192 Uiso 1 1 calc R . . . .
H99B H 0.528529 0.315730 1.048596 0.192 Uiso 1 1 calc R . . . .
C100 C 0.5215(7) 0.2626(5) 1.0942(6) 0.185(5) Uani 1 1 d D U . . .
H10B H 0.546438 0.245013 1.093640 0.221 Uiso 1 1 calc R . . . .
H10C H 0.496110 0.244273 1.091501 0.221 Uiso 1 1 calc R . . . .
C101 C 0.5384(7) 0.2897(5) 1.1582(7) 0.200(6) Uani 1 1 d D U . . .
H10D H 0.566084 0.305328 1.163274 0.240 Uiso 1 1 calc R . . . .
H10E H 0.514696 0.310013 1.155622 0.240 Uiso 1 1 calc DR . . . .
C102 C 0.5483(9) 0.2621(7) 1.2135(7) 0.262(9) Uani 1 1 d D U . . .
H10F H 0.526740 0.238824 1.200789 0.393 Uiso 1 1 calc GR . . . .
H10G H 0.545585 0.277681 1.248971 0.393 Uiso 1 1 calc DGR . . . .
H10H H 0.579285 0.251258 1.227877 0.393 Uiso 1 1 calc GR . . . .
N11 N 0.2057(3) 0.4261(3) 0.6821(4) 0.119(3) Uani 1 1 d D U . . .
C71 C 0.2046(4) 0.4707(4) 0.6590(6) 0.128(4) Uani 1 1 d D U . . .
H71A H 0.179191 0.473397 0.615597 0.153 Uiso 1 1 calc R . . . .
H71B H 0.197961 0.489393 0.688865 0.153 Uiso 1 1 calc R . . . .
C72 C 0.2474(4) 0.4858(5) 0.6546(6) 0.127(4) Uani 1 1 d D U . . .
H72A H 0.263451 0.505179 0.690994 0.153 Uiso 1 1 calc R . . . .
H72B H 0.267594 0.461672 0.659159 0.153 Uiso 1 1 calc R . . . .
C73 C 0.2383(4) 0.5077(5) 0.5915(6) 0.126(4) Uani 1 1 d D U . . .
H73A H 0.225649 0.487430 0.555485 0.151 Uiso 1 1 calc R . . . .
H73B H 0.215219 0.529728 0.584365 0.151 Uiso 1 1 calc R . . . .
C74 C 0.2791(4) 0.5267(5) 0.5902(6) 0.124(5) Uani 1 1 d D U . . .
H74A H 0.271151 0.541106 0.548662 0.186 Uiso 1 1 calc GR . . . .
H74B H 0.301572 0.504951 0.595141 0.186 Uiso 1 1 calc GR . . . .
H74C H 0.291855 0.546848 0.625782 0.186 Uiso 1 1 calc GR . . . .
C75 C 0.2440(4) 0.4196(4) 0.7478(4) 0.106(3) Uani 1 1 d D U . . .
H75A H 0.272778 0.425337 0.743643 0.127 Uiso 1 1 calc R . . . .
H75B H 0.244318 0.389690 0.759003 0.127 Uiso 1 1 calc R . . . .
C76 C 0.2443(4) 0.4447(4) 0.8042(5) 0.101(3) Uani 1 1 d D U . . .
H76A H 0.216187 0.439057 0.810287 0.121 Uiso 1 1 calc R . . . .
H76B H 0.245109 0.474821 0.795090 0.121 Uiso 1 1 calc R . . . .
C77 C 0.2853(4) 0.4333(4) 0.8653(5) 0.100(4) Uani 1 1 d D U . . .
H77A H 0.284964 0.402802 0.872257 0.119 Uiso 1 1 calc R . . . .
H77B H 0.313068 0.439853 0.858910 0.119 Uiso 1 1 calc R . . . .
C78 C 0.2877(4) 0.4545(4) 0.9232(5) 0.106(4) Uani 1 1 d D U . . .
H78A H 0.290841 0.484570 0.918552 0.158 Uiso 1 1 calc GR . . . .
H78B H 0.313988 0.444191 0.960941 0.158 Uiso 1 1 calc GR . . . .
H78C H 0.259898 0.448992 0.929322 0.158 Uiso 1 1 calc GR . . . .
C79 C 0.1598(3) 0.4176(4) 0.6838(7) 0.133(4) Uani 1 1 d D U . . .
H79A H 0.156966 0.436102 0.717056 0.159 Uiso 1 1 calc R . . . .
H79B H 0.135792 0.425882 0.641333 0.159 Uiso 1 1 calc R . . . .
C80 C 0.1504(4) 0.3736(4) 0.6979(8) 0.144(4) Uani 1 1 d D U . . .
H80A H 0.175593 0.363432 0.737891 0.173 Uiso 1 1 calc R . . . .
H80B H 0.147981 0.355087 0.661583 0.173 Uiso 1 1 calc R . . . .
C81 C 0.1049(5) 0.3728(4) 0.7067(8) 0.157(5) Uani 1 1 d D U . . .
H81A H 0.109416 0.386670 0.748062 0.189 Uiso 1 1 calc R . . . .
H81B H 0.081309 0.388392 0.670841 0.189 Uiso 1 1 calc DR . . . .
C82 C 0.0899(5) 0.3299(5) 0.7072(10) 0.189(7) Uani 1 1 d D U . . .
H82A H 0.092640 0.314262 0.671745 0.283 Uiso 1 1 calc GR . . . .
H82B H 0.058205 0.329851 0.701504 0.283 Uiso 1 1 calc GR . . . .
H82C H 0.108931 0.316760 0.748758 0.283 Uiso 1 1 calc GR . . . .
C83 C 0.2135(4) 0.3968(4) 0.6347(5) 0.133(4) Uani 1 1 d D U . . .
H83A H 0.244059 0.402573 0.636319 0.159 Uiso 1 1 calc R . . . .
H83B H 0.213663 0.367819 0.649795 0.159 Uiso 1 1 calc R . . . .
C84 C 0.1795(5) 0.3996(4) 0.5650(6) 0.155(5) Uani 1 1 d D U . . .
H84A H 0.181913 0.427210 0.546925 0.186 Uiso 1 1 calc R . . . .
H84B H 0.148358 0.396827 0.562705 0.186 Uiso 1 1 calc R . . . .
C85 C 0.1884(6) 0.3650(5) 0.5251(6) 0.156(5) Uani 1 1 d D U . . .
H85A H 0.171527 0.370874 0.478231 0.187 Uiso 1 1 calc R . . . .
H85B H 0.221168 0.363789 0.535010 0.187 Uiso 1 1 calc R . . . .
C86 C 0.1736(6) 0.3254(4) 0.5411(9) 0.196(7) Uani 1 1 d D U . . .
H86A H 0.180240 0.302900 0.516837 0.294 Uiso 1 1 calc DGR . . . .
H86B H 0.140881 0.326334 0.529356 0.294 Uiso 1 1 calc DGR . . . .
H86C H 0.189806 0.320098 0.587723 0.294 Uiso 1 1 calc GR . . . .
O1 O 0.3471(2) 0.4310(3) 0.7309(3) 0.084(2) Uani 1 1 d D U . . .
O2 O 0.4087(2) 0.4396(3) 0.8195(3) 0.079(2) Uani 1 1 d D U . . .
C61 C 0.3848(3) 0.4486(4) 0.7624(5) 0.077(3) Uani 1 1 d D U . . .
C62 C 0.4005(3) 0.4786(4) 0.7266(6) 0.098(3) Uani 1 1 d D U . . .
H62A H 0.399809 0.464361 0.687343 0.118 Uiso 1 1 calc R . . . .
H62B H 0.378188 0.501663 0.711700 0.118 Uiso 1 1 calc R . . . .
C63 C 0.4454(4) 0.4969(5) 0.7605(7) 0.123(4) Uani 1 1 d D U . . .
H63A H 0.467913 0.474731 0.782191 0.148 Uiso 1 1 calc R . . . .
H63B H 0.445214 0.516677 0.793994 0.148 Uiso 1 1 calc R . . . .
C64 C 0.4580(4) 0.5197(4) 0.7110(7) 0.137(4) Uani 1 1 d D U . . .
H64A H 0.464434 0.499447 0.682839 0.165 Uiso 1 1 calc R . . . .
H64B H 0.432843 0.538096 0.683408 0.165 Uiso 1 1 calc DR . . . .
C65 C 0.500000 0.5452(6) 0.750000 0.143(6) Uani 1 2 d DS TU P . .
H65A H 0.493200 0.563435 0.780164 0.171 Uiso 0.5 1 calc R . . . .
H65B H 0.506800 0.563435 0.719836 0.171 Uiso 0.5 1 calc R . . . .
O3 O 0.3933(3) 0.0003(3) 0.7945(5) 0.135(4) Uani 1 1 d D U . . .
O4 O 0.4334(3) 0.0438(5) 0.8660(8) 0.231(6) Uani 1 1 d D U . . .
C66 C 0.4304(6) 0.0112(7) 0.8384(11) 0.202(6) Uani 1 1 d D U . . .
C67 C 0.4714(5) -0.0149(7) 0.8534(9) 0.229(6) Uani 1 1 d D U . . .
H67A H 0.498370 0.003350 0.865717 0.275 Uiso 1 1 calc R . . . .
H67B H 0.475878 -0.033256 0.890784 0.275 Uiso 1 1 calc R . . . .
C68 C 0.4671(6) -0.0403(6) 0.7979(9) 0.243(7) Uani 1 1 d D U . . .
H68A H 0.460765 -0.022156 0.759731 0.292 Uiso 1 1 calc DR . . . .
H68B H 0.441308 -0.059898 0.787266 0.292 Uiso 1 1 calc DR . . . .
C69 C 0.5109(7) -0.0650(7) 0.8128(6) 0.251(7) Uani 1 1 d D U . . .
H69A H 0.537051 -0.046107 0.822258 0.301 Uiso 1 1 calc DR . . . .
H69B H 0.517513 -0.084049 0.850106 0.301 Uiso 1 1 calc R . . . .
C70 C 0.500000 -0.0895(8) 0.750000 0.246(8) Uani 1 2 d DS TU P . .
H70A H 0.473773 -0.107819 0.743088 0.295 Uiso 0.5 1 calc R . . . .
H70B H 0.526227 -0.107819 0.756912 0.295 Uiso 0.5 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 H1 131(7) . . ?
C1 N1 C22 123.7(9) . 2_656 ?
C22 N1 H1 105(7) 2_656 . ?
C1 N2 H2 116(6) . . ?
C1 N2 C2 131.6(9) . . ?
C2 N2 H2 112(6) . . ?
C3 N3 H3 113(7) . . ?
C3 N3 C8 109.2(9) . . ?
C8 N3 H3 131(6) . . ?
C9 N4 H4 108(6) . . ?
C14 N4 H4 120(6) . . ?
C14 N4 C9 132.5(10) . . ?
C14 N5 H5 120(6) . . ?
C14 N5 C15 124.8(11) . . ?
C15 N5 H5 115(6) . . ?
N1 C1 S1 124.3(8) . . ?
N1 C1 N2 111.8(9) . . ?
N2 C1 S1 123.9(8) . . ?
N2 C2 C7 124.7(10) . . ?
C3 C2 N2 118.1(10) . . ?
C3 C2 C7 117.1(10) . . ?
N3 C3 C4 108.7(9) . . ?
C2 C3 N3 129.7(10) . . ?
C2 C3 C4 121.5(10) . . ?
C3 C4 C13 106.7(9) . . ?
C5 C4 C3 118.9(10) . . ?
C5 C4 C13 134.3(10) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 C4 120.7(10) . . ?
C6 C5 H5A 119.7 . . ?
C5 C6 C7 119.7(9) . . ?
C5 C6 C23 120.5(9) . . ?
C7 C6 C23 119.4(9) . . ?
C2 C7 C6 122.0(10) . . ?
C2 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
N3 C8 C13 108.7(9) . . ?
C9 C8 N3 128.7(10) . . ?
C9 C8 C13 122.6(10) . . ?
C8 C9 N4 117.1(10) . . ?
C10 C9 N4 128.0(10) . . ?
C10 C9 C8 115.0(11) . . ?
C9 C10 H10 117.5 . . ?
C9 C10 C11 125.0(11) . . ?
C11 C10 H10 117.5 . . ?
C10 C11 C27 118.0(9) . . ?
C12 C11 C10 118.0(10) . . ?
C12 C11 C27 123.9(10) . . ?
C11 C12 H12 119.6 . . ?
C11 C12 C13 120.8(11) . . ?
C13 C12 H12 119.6 . . ?
C8 C13 C4 106.7(9) . . ?
C12 C13 C4 134.9(11) . . ?
C12 C13 C8 118.5(10) . . ?
N4 C14 S2 124.1(10) . . ?
N5 C14 S2 124.4(10) . . ?
N5 C14 N4 111.5(11) . . ?
N5 C15 H15A 109.5 . . ?
N5 C15 H15B 109.5 . . ?
N5 C15 C16 110.9(9) . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C17 C16 C15 119.6(9) . . ?
C21 C16 C15 120.7(9) . . ?
C21 C16 C17 119.8(7) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.6(7) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 118.8(7) . . ?
C18 C19 C22 122.2(8) . . ?
C20 C19 C22 119.0(8) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C16 C21 C20 120.9(7) . . ?
C16 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
N1 C22 C19 115.7(8) 2_656 . ?
N1 C22 H22A 108.3 2_656 . ?
N1 C22 H22B 108.3 2_656 . ?
C19 C22 H22A 108.3 . . ?
C19 C22 H22B 108.3 . . ?
H22A C22 H22B 107.4 . . ?
C6 C23 C24A 102.8(8) . . ?
C6 C23 C25 102.2(8) . . ?
C6 C23 C26 114.0(10) . . ?
C24 C23 C6 116.5(10) . . ?
C24 C23 C25 104.5(10) . . ?
C24 C23 C26 114.0(10) . . ?
C25A C23 C6 117.2(9) . . ?
C25A C23 C24A 100.5(9) . . ?
C26 C23 C25 103.4(9) . . ?
C26A C23 C6 116.9(10) . . ?
C26A C23 C24A 101.5(9) . . ?
C26A C23 C25A 114.1(10) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C26A H26D 109.5 . . ?
C23 C26A H26E 109.5 . . ?
C23 C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C11 C27 C29 109.5(8) . . ?
C28 C27 C11 112.5(8) . . ?
C28 C27 C29 106.3(9) . . ?
C28 C27 C30 110.7(9) . . ?
C30 C27 C11 110.4(9) . . ?
C30 C27 C29 107.2(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 N6 H6 120(10) . . ?
C31 N6 C52 120.9(13) . 2_656 ?
C52 N6 H6 118(10) 2_656 . ?
C31 N7 H7A 112(7) . . ?
C31 N7 C32 130.4(12) . . ?
C32 N7 H7A 117(7) . . ?
C33 N8 H8 116(6) . . ?
C38 N8 H8 137(6) . . ?
C38 N8 C33 106.7(9) . . ?
C39 N9 H9 119(6) . . ?
C44 N9 H9 106(6) . . ?
C44 N9 C39 129.3(10) . . ?
C44 N10 H10A 133(6) . . ?
C44 N10 C45 123.0(10) . . ?
C45 N10 H10A 104(6) . . ?
N6 C31 S3 122.7(10) . . ?
N7 C31 S3 126.0(11) . . ?
N7 C31 N6 111.3(13) . . ?
C33 C32 N7 113.7(10) . . ?
C37 C32 N7 126.6(10) . . ?
C37 C32 C33 119.5(11) . . ?
N8 C33 C34 110.8(9) . . ?
C32 C33 N8 130.1(10) . . ?
C32 C33 C34 119.1(11) . . ?
C33 C34 C43 104.6(10) . . ?
C35 C34 C33 120.8(10) . . ?
C35 C34 C43 134.6(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.4(10) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 119.6(10) . . ?
C35 C36 C53 121.1(9) . . ?
C37 C36 C53 119.3(8) . . ?
C32 C37 C36 121.6(10) . . ?
C32 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
N8 C38 C39 128.2(10) . . ?
N8 C38 C43 112.0(10) . . ?
C43 C38 C39 119.7(10) . . ?
C38 C39 N9 116.3(9) . . ?
C40 C39 N9 125.7(10) . . ?
C40 C39 C38 117.6(10) . . ?
C39 C40 H40 118.5 . . ?
C39 C40 C41 123.0(10) . . ?
C41 C40 H40 118.5 . . ?
C40 C41 C57 118.7(9) . . ?
C42 C41 C40 118.6(9) . . ?
C42 C41 C57 122.6(9) . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.8(10) . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C34 105.9(9) . . ?
C38 C43 C42 121.3(10) . . ?
C42 C43 C34 132.8(10) . . ?
N9 C44 S4 126.3(10) . . ?
N10 C44 S4 123.8(9) . . ?
N10 C44 N9 109.8(10) . . ?
N10 C45 H45A 108.6 . . ?
N10 C45 H45B 108.6 . . ?
N10 C45 C46 114.8(11) . . ?
H45A C45 H45B 107.5 . . ?
C46 C45 H45A 108.6 . . ?
C46 C45 H45B 108.6 . . ?
C47 C46 C45 122.7(11) . . ?
C47 C46 C51 119.0(8) . . ?
C51 C46 C45 117.9(11) . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.3(8) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 120.3 . . ?
C49 C48 C47 119.4(8) . . ?
C49 C48 H48 120.3 . . ?
C48 C49 C52 115.9(13) . . ?
C50 C49 C48 119.5(8) . . ?
C50 C49 C52 124.3(13) . . ?
C49 C50 H50 119.3 . . ?
C49 C50 C51 121.4(8) . . ?
C51 C50 H50 119.3 . . ?
C46 C51 H51 120.4 . . ?
C50 C51 C46 119.2(8) . . ?
C50 C51 H51 120.4 . . ?
N6 C52 C49 105.9(12) 2_656 . ?
N6 C52 H52A 110.6 2_656 . ?
N6 C52 H52B 110.6 2_656 . ?
C49 C52 H52A 110.6 . . ?
C49 C52 H52B 110.6 . . ?
H52A C52 H52B 108.7 . . ?
C36 C53 C55 107.2(8) . . ?
C36 C53 C56A 105.8(9) . . ?
C54 C53 C36 111.2(9) . . ?
C54 C53 C55 105.2(8) . . ?
C54A C53 C36 113.4(10) . . ?
C54A C53 C56A 105.6(10) . . ?
C55A C53 C36 112.3(10) . . ?
C55A C53 C54A 112.9(10) . . ?
C55A C53 C56A 106.0(10) . . ?
C56 C53 C36 114.5(8) . . ?
C56 C53 C54 113.1(10) . . ?
C56 C53 C55 104.8(9) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C53 C55A H55D 109.5 . . ?
C53 C55A H55E 109.5 . . ?
C53 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C53 C56A H56D 109.5 . . ?
C53 C56A H56E 109.5 . . ?
C53 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C41 C57 C58 112.8(7) . . ?
C41 C57 C59 110.1(7) . . ?
C41 C57 C60 110.4(8) . . ?
C58 C57 C59 108.2(8) . . ?
C58 C57 C60 106.8(8) . . ?
C60 C57 C59 108.5(7) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C87 N12 C91 109.5(8) . . ?
C87 N12 C95 111.5(8) . . ?
C95 N12 C91 107.5(8) . . ?
C99 N12 C87 107.6(8) . . ?
C99 N12 C91 110.1(8) . . ?
C99 N12 C95 110.6(8) . . ?
N12 C87 H87A 108.0 . . ?
N12 C87 H87B 108.0 . . ?
H87A C87 H87B 107.2 . . ?
C88 C87 N12 117.3(9) . . ?
C88 C87 H87A 108.0 . . ?
C88 C87 H87B 108.0 . . ?
C87 C88 H88A 109.6 . . ?
C87 C88 H88B 109.6 . . ?
C87 C88 C89 110.2(11) . . ?
H88A C88 H88B 108.1 . . ?
C89 C88 H88A 109.6 . . ?
C89 C88 H88B 109.6 . . ?
C88 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C90 C89 C88 111.0(11) . . ?
C90 C89 H89A 109.4 . . ?
C90 C89 H89B 109.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N12 C91 H91A 108.5 . . ?
N12 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C92 C91 N12 115.0(9) . . ?
C92 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
C91 C92 C93 108.8(11) . . ?
H92A C92 H92B 108.3 . . ?
C93 C92 H92A 109.9 . . ?
C93 C92 H92B 109.9 . . ?
C92 C93 H93A 109.2 . . ?
C92 C93 H93B 109.2 . . ?
H93A C93 H93B 107.9 . . ?
C94 C93 C92 112.0(12) . . ?
C94 C93 H93A 109.2 . . ?
C94 C93 H93B 109.2 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N12 C95 H95A 108.5 . . ?
N12 C95 H95B 108.5 . . ?
H95A C95 H95B 107.5 . . ?
C96 C95 N12 115.1(9) . . ?
C96 C95 H95A 108.5 . . ?
C96 C95 H95B 108.5 . . ?
C95 C96 H96A 109.2 . . ?
C95 C96 H96B 109.2 . . ?
H96A C96 H96B 107.9 . . ?
C97 C96 C95 111.9(11) . . ?
C97 C96 H96A 109.2 . . ?
C97 C96 H96B 109.2 . . ?
C96 C97 H97A 109.0 . . ?
C96 C97 H97B 109.0 . . ?
H97A C97 H97B 107.8 . . ?
C98 C97 C96 113.0(12) . . ?
C98 C97 H97A 109.0 . . ?
C98 C97 H97B 109.0 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N12 C99 H99A 107.9 . . ?
N12 C99 H99B 107.9 . . ?
N12 C99 C100 117.6(10) . . ?
H99A C99 H99B 107.2 . . ?
C100 C99 H99A 107.9 . . ?
C100 C99 H99B 107.9 . . ?
C99 C100 H10B 110.4 . . ?
C99 C100 H10C 110.4 . . ?
C99 C100 C101 106.6(11) . . ?
H10B C100 H10C 108.6 . . ?
C101 C100 H10B 110.4 . . ?
C101 C100 H10C 110.4 . . ?
C100 C101 H10D 109.9 . . ?
C100 C101 H10E 109.9 . . ?
H10D C101 H10E 108.3 . . ?
C102 C101 C100 109.0(12) . . ?
C102 C101 H10D 109.9 . . ?
C102 C101 H10E 109.9 . . ?
C101 C102 H10F 109.5 . . ?
C101 C102 H10G 109.5 . . ?
C101 C102 H10H 109.5 . . ?
H10F C102 H10G 109.5 . . ?
H10F C102 H10H 109.5 . . ?
H10G C102 H10H 109.5 . . ?
C71 N11 C79 106.9(8) . . ?
C71 N11 C83 108.9(7) . . ?
C75 N11 C71 111.3(7) . . ?
C75 N11 C79 111.3(8) . . ?
C75 N11 C83 107.6(8) . . ?
C83 N11 C79 110.8(8) . . ?
N11 C71 H71A 108.4 . . ?
N11 C71 H71B 108.4 . . ?
H71A C71 H71B 107.4 . . ?
C72 C71 N11 115.7(9) . . ?
C72 C71 H71A 108.4 . . ?
C72 C71 H71B 108.4 . . ?
C71 C72 H72A 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C73 C72 C71 112.8(10) . . ?
C73 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C72 C73 H73A 109.0 . . ?
C72 C73 H73B 109.0 . . ?
H73A C73 H73B 107.8 . . ?
C74 C73 C72 112.9(10) . . ?
C74 C73 H73A 109.0 . . ?
C74 C73 H73B 109.0 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N11 C75 H75A 107.7 . . ?
N11 C75 H75B 107.7 . . ?
N11 C75 C76 118.5(8) . . ?
H75A C75 H75B 107.1 . . ?
C76 C75 H75A 107.7 . . ?
C76 C75 H75B 107.7 . . ?
C75 C76 H76A 109.7 . . ?
C75 C76 H76B 109.7 . . ?
C75 C76 C77 110.0(9) . . ?
H76A C76 H76B 108.2 . . ?
C77 C76 H76A 109.7 . . ?
C77 C76 H76B 109.7 . . ?
C76 C77 H77A 108.7 . . ?
C76 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C78 C77 C76 114.4(9) . . ?
C78 C77 H77A 108.7 . . ?
C78 C77 H77B 108.7 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N11 C79 H79A 108.0 . . ?
N11 C79 H79B 108.0 . . ?
H79A C79 H79B 107.3 . . ?
C80 C79 N11 117.1(9) . . ?
C80 C79 H79A 108.0 . . ?
C80 C79 H79B 108.0 . . ?
C79 C80 H80A 109.9 . . ?
C79 C80 H80B 109.9 . . ?
C79 C80 C81 109.0(10) . . ?
H80A C80 H80B 108.3 . . ?
C81 C80 H80A 109.9 . . ?
C81 C80 H80B 109.9 . . ?
C80 C81 H81A 109.6 . . ?
C80 C81 H81B 109.6 . . ?
H81A C81 H81B 108.1 . . ?
C82 C81 C80 110.4(11) . . ?
C82 C81 H81A 109.6 . . ?
C82 C81 H81B 109.6 . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N11 C83 H83A 108.3 . . ?
N11 C83 H83B 108.3 . . ?
H83A C83 H83B 107.4 . . ?
C84 C83 N11 116.0(9) . . ?
C84 C83 H83A 108.3 . . ?
C84 C83 H83B 108.3 . . ?
C83 C84 H84A 109.7 . . ?
C83 C84 H84B 109.7 . . ?
C83 C84 C85 109.9(10) . . ?
H84A C84 H84B 108.2 . . ?
C85 C84 H84A 109.7 . . ?
C85 C84 H84B 109.7 . . ?
C84 C85 H85A 109.9 . . ?
C84 C85 H85B 109.9 . . ?
H85A C85 H85B 108.3 . . ?
C86 C85 C84 109.1(11) . . ?
C86 C85 H85A 109.9 . . ?
C86 C85 H85B 109.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
O1 C61 C62 116.8(9) . . ?
O2 C61 O1 121.8(11) . . ?
O2 C61 C62 121.3(9) . . ?
C61 C62 H62A 107.8 . . ?
C61 C62 H62B 107.8 . . ?
H62A C62 H62B 107.2 . . ?
C63 C62 C61 117.8(9) . . ?
C63 C62 H62A 107.8 . . ?
C63 C62 H62B 107.8 . . ?
C62 C63 H63A 110.0 . . ?
C62 C63 H63B 110.0 . . ?
C62 C63 C64 108.4(11) . . ?
H63A C63 H63B 108.4 . . ?
C64 C63 H63A 110.0 . . ?
C64 C63 H63B 110.0 . . ?
C63 C64 H64A 110.5 . . ?
C63 C64 H64B 110.5 . . ?
H64A C64 H64B 108.7 . . ?
C65 C64 C63 106.1(11) . . ?
C65 C64 H64A 110.5 . . ?
C65 C64 H64B 110.5 . . ?
C64 C65 C64 114.8(17) . 2_656 ?
C64 C65 H65A 108.6 . . ?
C64 C65 H65A 108.6 2_656 . ?
C64 C65 H65B 108.6 2_656 . ?
C64 C65 H65B 108.6 . . ?
H65A C65 H65B 107.5 . . ?
O3 C66 C67 119.9(12) . . ?
O4 C66 O3 120.1(17) . . ?
O4 C66 C67 119.8(13) . . ?
C66 C67 H67A 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
C68 C67 C66 111.1(13) . . ?
C68 C67 H67A 109.4 . . ?
C68 C67 H67B 109.4 . . ?
C67 C68 H68A 109.6 . . ?
C67 C68 H68B 109.6 . . ?
C67 C68 C69 110.4(15) . . ?
H68A C68 H68B 108.1 . . ?
C69 C68 H68A 109.6 . . ?
C69 C68 H68B 109.6 . . ?
C68 C69 H69A 111.2 . . ?
C68 C69 H69B 111.2 . . ?
H69A C69 H69B 109.1 . . ?
C70 C69 C68 102.8(13) . . ?
C70 C69 H69A 111.2 . . ?
C70 C69 H69B 111.2 . . ?
C69 C70 C69 118.5(19) . 2_656 ?
C69 C70 H70A 107.7 . . ?
C69 C70 H70A 107.7 2_656 . ?
C69 C70 H70B 107.7 2_656 . ?
C69 C70 H70B 107.7 . . ?
H70A C70 H70B 107.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.668(11) . ?
S2 C14 1.674(13) . ?
N1 H1 0.88(2) . ?
N1 C1 1.332(13) . ?
N1 C22 1.452(12) 2_656 ?
N2 H2 0.88(2) . ?
N2 C1 1.376(12) . ?
N2 C2 1.394(13) . ?
N3 H3 0.88(2) . ?
N3 C3 1.377(12) . ?
N3 C8 1.406(13) . ?
N4 H4 0.88(2) . ?
N4 C9 1.390(13) . ?
N4 C14 1.365(14) . ?
N5 H5 0.87(2) . ?
N5 C14 1.318(14) . ?
N5 C15 1.466(13) . ?
C2 C3 1.369(13) . ?
C2 C7 1.406(13) . ?
C3 C4 1.430(13) . ?
C4 C5 1.408(13) . ?
C4 C13 1.451(14) . ?
C5 H5A 0.9500 . ?
C5 C6 1.335(13) . ?
C6 C7 1.421(14) . ?
C6 C23 1.505(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(14) . ?
C8 C13 1.414(14) . ?
C9 C10 1.379(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.399(14) . ?
C11 C12 1.352(14) . ?
C11 C27 1.534(14) . ?
C12 H12 0.9500 . ?
C12 C13 1.399(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.546(13) . ?
C16 C17 1.374(8) . ?
C16 C21 1.366(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(8) . ?
C19 C20 1.388(8) . ?
C19 C22 1.530(12) . ?
C20 H20 0.9500 . ?
C20 C21 1.385(8) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.472(12) . ?
C23 C24A 1.669(12) . ?
C23 C25 1.642(12) . ?
C23 C25A 1.494(11) . ?
C23 C26 1.511(12) . ?
C23 C26A 1.489(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C27 C28 1.509(11) . ?
C27 C29 1.561(11) . ?
C27 C30 1.518(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
S3 C31 1.663(15) . ?
S4 C44 1.649(12) . ?
N6 H6 0.89(2) . ?
N6 C31 1.363(16) . ?
N6 C52 1.459(15) 2_656 ?
N7 H7A 0.88(2) . ?
N7 C31 1.355(15) . ?
N7 C32 1.431(14) . ?
N8 H8 0.87(2) . ?
N8 C33 1.404(13) . ?
N8 C38 1.371(12) . ?
N9 H9 0.88(2) . ?
N9 C39 1.432(13) . ?
N9 C44 1.374(13) . ?
N10 H10A 0.88(2) . ?
N10 C44 1.343(13) . ?
N10 C45 1.477(14) . ?
C32 C33 1.402(14) . ?
C32 C37 1.346(14) . ?
C33 C34 1.408(14) . ?
C34 C35 1.383(14) . ?
C34 C43 1.494(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(13) . ?
C36 C37 1.416(13) . ?
C36 C53 1.527(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.414(14) . ?
C38 C43 1.386(14) . ?
C39 C40 1.383(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.397(13) . ?
C41 C42 1.378(13) . ?
C41 C57 1.508(12) . ?
C42 H42 0.9500 . ?
C42 C43 1.398(13) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.514(15) . ?
C46 C47 1.381(8) . ?
C46 C51 1.399(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.392(8) . ?
C48 H48 0.9500 . ?
C48 C49 1.384(9) . ?
C49 C50 1.379(9) . ?
C49 C52 1.569(17) . ?
C50 H50 0.9500 . ?
C50 C51 1.387(8) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.510(11) . ?
C53 C54A 1.504(12) . ?
C53 C55 1.594(11) . ?
C53 C55A 1.501(12) . ?
C53 C56 1.500(11) . ?
C53 C56A 1.595(12) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C57 C58 1.536(10) . ?
C57 C59 1.545(10) . ?
C57 C60 1.538(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N12 C87 1.520(11) . ?
N12 C91 1.525(11) . ?
N12 C95 1.525(11) . ?
N12 C99 1.506(11) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.513(12) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.529(13) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 C90 1.453(9) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C92 1.513(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C93 1.521(13) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C93 C94 1.459(10) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.520(12) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C96 C97 1.510(13) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.467(10) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.517(12) . ?
C100 H10B 0.9900 . ?
C100 H10C 0.9900 . ?
C100 C101 1.578(14) . ?
C101 H10D 0.9900 . ?
C101 H10E 0.9900 . ?
C101 C102 1.454(10) . ?
C102 H10F 0.9800 . ?
C102 H10G 0.9800 . ?
C102 H10H 0.9800 . ?
N11 C71 1.519(10) . ?
N11 C75 1.505(10) . ?
N11 C79 1.524(10) . ?
N11 C83 1.522(11) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C71 C72 1.508(11) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.506(12) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C73 C74 1.464(9) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C75 C76 1.505(11) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C76 C77 1.514(11) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C77 C78 1.448(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 C80 1.505(12) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.563(13) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.460(10) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C84 1.508(11) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C84 C85 1.531(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C86 1.454(10) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
O1 C61 1.263(10) . ?
O2 C61 1.235(10) . ?
C61 C62 1.475(14) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C63 1.455(12) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C63 C64 1.526(13) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C65 1.517(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
O3 C66 1.249(13) . ?
O4 C66 1.200(13) . ?
C66 C67 1.483(18) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C67 C68 1.455(14) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.533(14) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C69 C70 1.531(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O2 0.88(2) 2.25(7) 2.926(11) 133(8) . yes
N2 H2 O2 0.88(2) 1.97(5) 2.760(11) 148(9) . yes
N3 H3 O2 0.88(2) 2.17(4) 3.019(11) 162(8) . yes
N4 H4 O1 0.88(2) 1.94(4) 2.744(12) 152(8) . yes
N5 H5 O1 0.87(2) 2.04(5) 2.829(12) 151(8) . yes
N6 H6 O4 0.89(2) 2.23(11) 2.864(16) 128(11) . yes
N7 H7A O4 0.88(2) 1.96(6) 2.788(17) 155(11) . yes
N8 H8 O4 0.87(2) 2.10(4) 2.933(14) 161(9) . yes
N9 H9 O3 0.88(2) 2.01(5) 2.833(13) 157(9) . yes
N10 H10A O3 0.88(2) 2.21(6) 2.912(14) 136(7) . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C3 N3 5.1(17) . . . . ?
N2 C2 C3 C4 -178.9(9) . . . . ?
N2 C2 C7 C6 179.4(10) . . . . ?
N3 C3 C4 C5 178.6(9) . . . . ?
N3 C3 C4 C13 -1.2(12) . . . . ?
N3 C8 C9 N4 -2.5(18) . . . . ?
N3 C8 C9 C10 178.9(11) . . . . ?
N3 C8 C13 C4 0.7(12) . . . . ?
N3 C8 C13 C12 -178.5(10) . . . . ?
N4 C9 C10 C11 -176.9(12) . . . . ?
N5 C15 C16 C17 75.3(14) . . . . ?
N5 C15 C16 C21 -104.6(13) . . . . ?
C1 N2 C2 C3 -144.4(11) . . . . ?
C1 N2 C2 C7 39.7(17) . . . . ?
C2 N2 C1 S1 -7.8(16) . . . . ?
C2 N2 C1 N1 171.0(10) . . . . ?
C2 C3 C4 C5 1.9(16) . . . . ?
C2 C3 C4 C13 -177.9(9) . . . . ?
C3 N3 C8 C9 176.3(11) . . . . ?
C3 N3 C8 C13 -1.4(12) . . . . ?
C3 C2 C7 C6 3.5(15) . . . . ?
C3 C4 C5 C6 -1.7(16) . . . . ?
C3 C4 C13 C8 0.3(12) . . . . ?
C3 C4 C13 C12 179.3(12) . . . . ?
C4 C5 C6 C7 2.5(16) . . . . ?
C4 C5 C6 C23 175.3(9) . . . . ?
C5 C4 C13 C8 -179.4(12) . . . . ?
C5 C4 C13 C12 0(2) . . . . ?
C5 C6 C7 C2 -3.5(16) . . . . ?
C5 C6 C23 C24 10.8(17) . . . . ?
C5 C6 C23 C24A 59.5(13) . . . . ?
C5 C6 C23 C25 -102.4(13) . . . . ?
C5 C6 C23 C25A -49.5(16) . . . . ?
C5 C6 C23 C26 146.8(14) . . . . ?
C5 C6 C23 C26A 169.6(13) . . . . ?
C7 C2 C3 N3 -178.7(10) . . . . ?
C7 C2 C3 C4 -2.7(15) . . . . ?
C7 C6 C23 C24 -176.4(15) . . . . ?
C7 C6 C23 C24A -127.7(12) . . . . ?
C7 C6 C23 C25 70.4(13) . . . . ?
C7 C6 C23 C25A 123.3(14) . . . . ?
C7 C6 C23 C26 -40.4(16) . . . . ?
C7 C6 C23 C26A -17.6(15) . . . . ?
C8 N3 C3 C2 178.0(11) . . . . ?
C8 N3 C3 C4 1.6(12) . . . . ?
C8 C9 C10 C11 1.5(19) . . . . ?
C9 N4 C14 S2 -13(2) . . . . ?
C9 N4 C14 N5 166.0(12) . . . . ?
C9 C8 C13 C4 -177.3(10) . . . . ?
C9 C8 C13 C12 3.6(17) . . . . ?
C9 C10 C11 C12 0.7(19) . . . . ?
C9 C10 C11 C27 -177.5(11) . . . . ?
C10 C11 C12 C13 -0.8(17) . . . . ?
C10 C11 C27 C28 175.3(11) . . . . ?
C10 C11 C27 C29 57.3(13) . . . . ?
C10 C11 C27 C30 -60.5(13) . . . . ?
C11 C12 C13 C4 180.0(12) . . . . ?
C11 C12 C13 C8 -1.2(17) . . . . ?
C12 C11 C27 C28 -2.7(15) . . . . ?
C12 C11 C27 C29 -120.7(12) . . . . ?
C12 C11 C27 C30 121.5(12) . . . . ?
C13 C4 C5 C6 178.0(11) . . . . ?
C13 C8 C9 N4 175.0(11) . . . . ?
C13 C8 C9 C10 -3.6(17) . . . . ?
C14 N4 C9 C8 161.6(13) . . . . ?
C14 N4 C9 C10 -20(2) . . . . ?
C14 N5 C15 C16 -138.3(12) . . . . ?
C15 N5 C14 S2 -2.6(19) . . . . ?
C15 N5 C14 N4 178.7(11) . . . . ?
C15 C16 C17 C18 175.9(10) . . . . ?
C15 C16 C21 C20 -176.5(9) . . . . ?
C16 C17 C18 C19 1.6(16) . . . . ?
C17 C16 C21 C20 3.7(16) . . . . ?
C17 C18 C19 C20 1.5(15) . . . . ?
C17 C18 C19 C22 -176.7(9) . . . . ?
C18 C19 C20 C21 -2.0(15) . . . . ?
C18 C19 C22 N1 -1.5(14) . . . 2_656 ?
C19 C20 C21 C16 -0.5(15) . . . . ?
C20 C19 C22 N1 -179.7(9) . . . 2_656 ?
C21 C16 C17 C18 -4.2(16) . . . . ?
C22 N1 C1 S1 -7.9(15) 2_656 . . . ?
C22 N1 C1 N2 173.4(9) 2_656 . . . ?
C22 C19 C20 C21 176.3(9) . . . . ?
C23 C6 C7 C2 -176.3(9) . . . . ?
C27 C11 C12 C13 177.2(10) . . . . ?
N7 C32 C33 N8 -1.2(19) . . . . ?
N7 C32 C33 C34 175.9(11) . . . . ?
N7 C32 C37 C36 -176.8(12) . . . . ?
N8 C33 C34 C35 177.9(10) . . . . ?
N8 C33 C34 C43 -1.2(13) . . . . ?
N8 C38 C39 N9 1.7(18) . . . . ?
N8 C38 C39 C40 175.0(11) . . . . ?
N8 C38 C43 C34 1.4(13) . . . . ?
N8 C38 C43 C42 -176.9(10) . . . . ?
N9 C39 C40 C41 174.2(11) . . . . ?
N10 C45 C46 C47 -14.0(19) . . . . ?
N10 C45 C46 C51 173.6(11) . . . . ?
C31 N7 C32 C33 146.0(13) . . . . ?
C31 N7 C32 C37 -38(2) . . . . ?
C32 N7 C31 S3 12(2) . . . . ?
C32 N7 C31 N6 -170.2(13) . . . . ?
C32 C33 C34 C35 0.2(18) . . . . ?
C32 C33 C34 C43 -178.9(11) . . . . ?
C33 N8 C38 C39 -178.8(12) . . . . ?
C33 N8 C38 C43 -2.1(13) . . . . ?
C33 C32 C37 C36 -1(2) . . . . ?
C33 C34 C35 C36 1.1(18) . . . . ?
C33 C34 C43 C38 -0.1(13) . . . . ?
C33 C34 C43 C42 178.0(12) . . . . ?
C34 C35 C36 C37 -2.5(17) . . . . ?
C34 C35 C36 C53 178.7(10) . . . . ?
C35 C34 C43 C38 -179.0(13) . . . . ?
C35 C34 C43 C42 -1(2) . . . . ?
C35 C36 C37 C32 2.6(19) . . . . ?
C35 C36 C53 C54 -126.2(12) . . . . ?
C35 C36 C53 C54A -169.9(15) . . . . ?
C35 C36 C53 C55 119.3(12) . . . . ?
C35 C36 C53 C55A 60.6(16) . . . . ?
C35 C36 C53 C56 3.5(15) . . . . ?
C35 C36 C53 C56A -54.6(15) . . . . ?
C37 C32 C33 N8 -177.3(12) . . . . ?
C37 C32 C33 C34 -0.2(19) . . . . ?
C37 C36 C53 C54 55.0(14) . . . . ?
C37 C36 C53 C54A 11.3(17) . . . . ?
C37 C36 C53 C55 -59.5(13) . . . . ?
C37 C36 C53 C55A -118.1(15) . . . . ?
C37 C36 C53 C56 -175.3(12) . . . . ?
C37 C36 C53 C56A 126.7(14) . . . . ?
C38 N8 C33 C32 179.4(12) . . . . ?
C38 N8 C33 C34 2.0(13) . . . . ?
C38 C39 C40 C41 1.7(17) . . . . ?
C39 N9 C44 S4 13.7(19) . . . . ?
C39 N9 C44 N10 -170.0(11) . . . . ?
C39 C38 C43 C34 178.3(10) . . . . ?
C39 C38 C43 C42 0.0(18) . . . . ?
C39 C40 C41 C42 -0.4(17) . . . . ?
C39 C40 C41 C57 -178.9(10) . . . . ?
C40 C41 C42 C43 -1.1(16) . . . . ?
C40 C41 C57 C58 175.2(10) . . . . ?
C40 C41 C57 C59 54.3(12) . . . . ?
C40 C41 C57 C60 -65.4(12) . . . . ?
C41 C42 C43 C34 -176.5(12) . . . . ?
C41 C42 C43 C38 1.3(17) . . . . ?
C42 C41 C57 C58 -3.3(13) . . . . ?
C42 C41 C57 C59 -124.2(11) . . . . ?
C42 C41 C57 C60 116.1(11) . . . . ?
C43 C34 C35 C36 179.9(12) . . . . ?
C43 C38 C39 N9 -174.7(10) . . . . ?
C43 C38 C39 C40 -1.5(17) . . . . ?
C44 N9 C39 C38 -162.5(12) . . . . ?
C44 N9 C39 C40 25(2) . . . . ?
C44 N10 C45 C46 92.5(14) . . . . ?
C45 N10 C44 S4 -5.6(17) . . . . ?
C45 N10 C44 N9 178.0(10) . . . . ?
C45 C46 C47 C48 -175.1(12) . . . . ?
C45 C46 C51 C50 177.6(12) . . . . ?
C46 C47 C48 C49 0(2) . . . . ?
C47 C46 C51 C50 5(2) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C47 C48 C49 C52 175.2(11) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C48 C49 C52 N6 108.2(15) . . . 2_656 ?
C49 C50 C51 C46 -4(2) . . . . ?
C50 C49 C52 N6 -77.8(18) . . . 2_656 ?
C51 C46 C47 C48 -3(2) . . . . ?
C52 N6 C31 S3 -9(2) 2_656 . . . ?
C52 N6 C31 N7 173.5(13) 2_656 . . . ?
C52 C49 C50 C51 -172.5(12) . . . . ?
C53 C36 C37 C32 -178.6(11) . . . . ?
C57 C41 C42 C43 177.4(10) . . . . ?
N12 C87 C88 C89 -168.6(12) . . . . ?
N12 C91 C92 C93 -166.5(12) . . . . ?
N12 C95 C96 C97 179.2(12) . . . . ?
N12 C99 C100 C101 166.2(14) . . . . ?
C87 N12 C91 C92 67.5(15) . . . . ?
C87 N12 C95 C96 -62.0(15) . . . . ?
C87 N12 C99 C100 -178.7(14) . . . . ?
C87 C88 C89 C90 -170.8(13) . . . . ?
C91 N12 C87 C88 71.2(14) . . . . ?
C91 N12 C95 C96 177.9(13) . . . . ?
C91 N12 C99 C100 -59.4(17) . . . . ?
C91 C92 C93 C94 -161.9(16) . . . . ?
C95 N12 C87 C88 -47.7(15) . . . . ?
C95 N12 C91 C92 -171.2(13) . . . . ?
C95 N12 C99 C100 59.4(17) . . . . ?
C95 C96 C97 C98 -65(2) . . . . ?
C99 N12 C87 C88 -169.1(13) . . . . ?
C99 N12 C91 C92 -50.7(16) . . . . ?
C99 N12 C95 C96 57.7(15) . . . . ?
C99 C100 C101 C102 172.6(19) . . . . ?
N11 C71 C72 C73 132.9(12) . . . . ?
N11 C75 C76 C77 179.7(11) . . . . ?
N11 C79 C80 C81 172.4(11) . . . . ?
N11 C83 C84 C85 -173.1(12) . . . . ?
C71 N11 C75 C76 61.3(14) . . . . ?
C71 N11 C79 C80 173.1(12) . . . . ?
C71 N11 C83 C84 -57.1(15) . . . . ?
C71 C72 C73 C74 173.2(13) . . . . ?
C75 N11 C71 C72 57.5(13) . . . . ?
C75 N11 C79 C80 -65.2(14) . . . . ?
C75 N11 C83 C84 -177.8(12) . . . . ?
C75 C76 C77 C78 -177.5(12) . . . . ?
C79 N11 C71 C72 179.3(11) . . . . ?
C79 N11 C75 C76 -57.9(14) . . . . ?
C79 N11 C83 C84 60.2(15) . . . . ?
C79 C80 C81 C82 168.4(15) . . . . ?
C83 N11 C71 C72 -60.9(13) . . . . ?
C83 N11 C75 C76 -179.5(12) . . . . ?
C83 N11 C79 C80 54.5(15) . . . . ?
C83 C84 C85 C86 73.7(18) . . . . ?
O1 C61 C62 C63 -175.5(13) . . . . ?
O2 C61 C62 C63 1(2) . . . . ?
C61 C62 C63 C64 168.9(13) . . . . ?
C62 C63 C64 C65 168.8(13) . . . . ?
C63 C64 C65 C64 66.0(9) . . . 2_656 ?
O3 C66 C67 C68 24(4) . . . . ?
O4 C66 C67 C68 -152(3) . . . . ?
C66 C67 C68 C69 177(2) . . . . ?
C67 C68 C69 C70 179.9(17) . . . . ?
C68 C69 C70 C69 61.3(12) . . . 2_656 ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.167 0.750 521 161 4(C2H6SO)
2 0.000 0.090 0.250 7 1 ' '
3 0.500 0.201 0.250 67 4 ' '
4 0.000 0.333 0.250 520 161 4(C2H6SO)
5 0.000 0.299 0.750 67 4 ' '
6 0.500 0.410 0.750 8 1 ' '
7 0.000 0.667 0.750 521 161 4(C2H6SO)
8 0.500 0.590 0.250 7 1 ' '
9 0.000 0.701 0.250 67 4 ' '
10 0.500 0.833 0.250 520 161 4(C2H6SO)
11 0.500 0.799 0.750 67 4 ' '
12 0.000 0.910 0.750 8 1 ' '
