#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:08:16 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268524 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/86/7128619.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_7128619
loop_
_publ_author_name
'Vygranenko, Kateryna V.'
'Poronik, Yevgen M.'
'Wrzosek, Antoni'
'Szewczyk, Adam'
'Gryko, Daniel T.'
_publ_section_title
;
 Red emissive sulfone-rhodols as mitochondrial imaging agents.
;
_journal_issue                   63
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7782
_journal_page_last               7785
_journal_paper_doi               10.1039/d1cc02687a
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C28 H24 N4 O3'
_chemical_formula_weight         464.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc24lg07
_audit_update_record
;
2020-02-13 deposited with the CCDC.	2021-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.5332(19)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.7464(9)
_cell_length_b                   8.0186(3)
_cell_length_c                   23.0495(9)
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    130.0(5)
_cell_measurement_theta_max      58.9708
_cell_measurement_theta_min      3.6904
_cell_volume                     4427.4(3)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130.0(5)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ο and φ scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38240
_diffrn_reflns_theta_full        58.05
_diffrn_reflns_theta_max         58.05
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.394
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.062
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.295
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.214
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         6171
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.214
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2932
_refine_ls_wR_factor_ref         0.3189
_reflns_number_gt                4308
_reflns_number_total             6171
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc02687a2.cif
_cod_data_source_block           DC7
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7128619.cif.
;
_cod_database_code               7128619
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.35291(17) -0.3007(6) 0.5354(2) 0.0584(12) Uani d . . . 1.0 . .
C C2A 0.40651(18) -0.3210(6) 0.5316(2) 0.0622(12) Uani d . . . 1.0 . .
H H2A 0.417307 -0.277471 0.497832 0.075 Uiso calc U . R 1.0 . .
C C3A 0.44698(18) -0.4061(6) 0.5771(2) 0.0629(12) Uani d . . . 1.0 . .
C C4A 0.50251(19) -0.4234(7) 0.5734(2) 0.0718(14) Uani d . . . 1.0 . .
H H4A 0.513674 -0.375406 0.540549 0.086 Uiso calc U . R 1.0 . .
C C5A 0.5408(2) -0.5085(7) 0.6166(2) 0.0751(15) Uani d . . . 1.0 . .
H H5A 0.578177 -0.519706 0.613411 0.09 Uiso calc U . R 1.0 . .
C C6A 0.5251(2) -0.5771(8) 0.6641(3) 0.0829(16) Uani d . . . 1.0 . .
H H6A 0.552027 -0.635614 0.693747 0.1 Uiso calc U . R 1.0 . .
C C7A 0.4712(2) -0.5637(8) 0.6701(2) 0.0808(16) Uani d . . . 1.0 . .
H H7A 0.460684 -0.614165 0.702932 0.097 Uiso calc U . R 1.0 . .
C C8A 0.43223(18) -0.4732(6) 0.6264(2) 0.0642(13) Uani d . . . 1.0 . .
N N9A 0.37690(15) -0.4539(5) 0.62980(18) 0.0664(11) Uani d . . . 1.0 . .
C C10A 0.3504(2) -0.5046(8) 0.6725(3) 0.0828(16) Uani d . . . 1.0 . .
H H10A 0.36627 -0.565652 0.708046 0.099 Uiso calc U . R 1.0 . .
C C11A 0.2966(2) -0.4494(8) 0.6537(3) 0.0852(17) Uani d . . . 1.0 . .
H H11A 0.268552 -0.467858 0.674579 0.102 Uiso calc U . R 1.0 . .
N N12A 0.28840(16) -0.3635(5) 0.6005(2) 0.0725(12) Uani d . . . 1.0 . .
C C13A 0.33751(18) -0.3667(6) 0.5867(2) 0.0606(12) Uani d . . . 1.0 . .
C C14A 0.31197(17) -0.2151(5) 0.4893(2) 0.0558(11) Uani d . . . 1.0 . .
C C15A 0.31549(17) -0.1435(6) 0.4366(2) 0.0570(11) Uani d . . . 1.0 . .
C C16A 0.35458(19) -0.1076(6) 0.4014(2) 0.0652(13) Uani d . . . 1.0 . .
C C18A 0.26668(18) -0.0046(6) 0.3533(2) 0.0581(12) Uani d . . . 1.0 . .
C C19A 0.26257(17) -0.0768(6) 0.4066(2) 0.0578(12) Uani d . . . 1.0 . .
C C20A 0.22471(18) -0.1085(6) 0.4441(2) 0.0591(12) Uani d . . . 1.0 . .
N N21A 0.25736(15) -0.1953(5) 0.49386(19) 0.0619(10) Uani d . . D 1.0 . .
H H1NA 0.246(2) -0.230(7) 0.531(2) 0.10(2) Uiso d . . D 1.0 . .
O O22A 0.40468(13) -0.1348(5) 0.40877(16) 0.0829(11) Uani d . . . 1.0 . .
N N17A 0.3211(4) -0.0383(11) 0.3473(4) 0.058(2) Uani d U P D 0.677(9) A 1
C C23A 0.3446(3) -0.0264(10) 0.2968(3) 0.070(2) Uani d . P D 0.677(9) A 1
H H23A 0.313643 -0.020474 0.260004 0.084 Uiso calc U P R 0.677(9) A 1
H H23B 0.365757 -0.12985 0.294468 0.084 Uiso calc U P R 0.677(9) A 1
C C24A 0.3822(3) 0.1189(10) 0.2973(4) 0.075(2) Uani d . P D 0.677(9) A 1
H H24A 0.405033 0.135881 0.338736 0.089 Uiso calc U P R 0.677(9) A 1
H H24B 0.359042 0.219912 0.285574 0.089 Uiso calc U P R 0.677(9) A 1
C C25A 0.4216(5) 0.1021(15) 0.2557(5) 0.101(3) Uani d U P D 0.677(9) A 1
H H25A 0.44103 0.209775 0.255381 0.121 Uiso calc U P R 0.677(9) A 1
H H25B 0.450261 0.01748 0.272929 0.121 Uiso calc U P R 0.677(9) A 1
C C26A 0.3953(6) 0.0555(18) 0.1940(5) 0.132(4) Uani d U P D 0.677(9) A 1
H H26A 0.386144 -0.0636 0.192228 0.198 Uiso calc U P R 0.677(9) A 1
H H26B 0.421119 0.078014 0.168905 0.198 Uiso calc U P R 0.677(9) A 1
H H26C 0.361123 0.120635 0.179443 0.198 Uiso calc U P R 0.677(9) A 1
N N17C 0.3250(10) 0.009(2) 0.3551(9) 0.058(4) Uiso d U P D 0.323(9) A 2
C C23C 0.3547(7) 0.100(2) 0.3184(7) 0.068(5) Uiso d . P D 0.323(9) A 2
H H23C 0.391385 0.134925 0.343787 0.082 Uiso calc U P R 0.323(9) A 2
H H23D 0.333357 0.20138 0.302843 0.082 Uiso calc U P R 0.323(9) A 2
C C24C 0.3641(8) -0.002(2) 0.2655(8) 0.091(6) Uiso d . P D 0.323(9) A 2
H H24C 0.327872 -0.035665 0.238534 0.109 Uiso calc U P R 0.323(9) A 2
H H24D 0.385954 -0.103984 0.279916 0.109 Uiso calc U P R 0.323(9) A 2
C C25C 0.3969(11) 0.114(3) 0.2317(13) 0.107(6) Uiso d U P D 0.323(9) A 2
H H25C 0.371164 0.165195 0.196162 0.129 Uiso calc U P R 0.323(9) A 2
H H25D 0.415779 0.204889 0.258459 0.129 Uiso calc U P R 0.323(9) A 2
C C26C 0.4378(12) 0.010(4) 0.2135(15) 0.142(6) Uiso d U P D 0.323(9) A 2
H H26D 0.4633 -0.038432 0.249104 0.214 Uiso calc U P R 0.323(9) A 2
H H26E 0.459175 0.077238 0.191575 0.214 Uiso calc U P R 0.323(9) A 2
H H26F 0.418611 -0.080099 0.187532 0.214 Uiso calc U P R 0.323(9) A 2
O O27A 0.17557(12) -0.0738(4) 0.44053(15) 0.0695(9) Uani d . . . 1.0 . .
C C28A 0.22361(18) 0.0807(6) 0.3087(2) 0.0599(12) Uani d . . . 1.0 . .
C C29A 0.23101(19) 0.1659(6) 0.2585(2) 0.0664(13) Uani d . . . 1.0 . .
H H29A 0.267193 0.171409 0.25151 0.08 Uiso calc U . R 1.0 . .
C C30A 0.1870(2) 0.2423(6) 0.2190(2) 0.0701(13) Uani d . . . 1.0 . .
H H30A 0.193819 0.302628 0.186039 0.084 Uiso calc U . R 1.0 . .
C C31A 0.13360(18) 0.2337(6) 0.2258(2) 0.0627(12) Uani d . . . 1.0 . .
C C32A 0.12456(19) 0.1482(7) 0.2746(2) 0.0731(14) Uani d . . . 1.0 . .
H H32A 0.087946 0.141667 0.280419 0.088 Uiso calc U . R 1.0 . .
C C33A 0.16815(19) 0.0725(7) 0.3148(2) 0.0751(15) Uani d . . . 1.0 . .
H H33A 0.160867 0.012842 0.3476 0.09 Uiso calc U . R 1.0 . .
O O34A 0.09342(13) 0.3132(4) 0.18374(15) 0.0733(10) Uani d . . . 1.0 . .
C C35A 0.03850(19) 0.3216(7) 0.1932(2) 0.0755(14) Uani d . . . 1.0 . .
H H35A 0.023272 0.208704 0.192862 0.113 Uiso calc U . R 1.0 . .
H H35B 0.014382 0.387704 0.161185 0.113 Uiso calc U . R 1.0 . .
H H35C 0.040243 0.374204 0.231997 0.113 Uiso calc U . R 1.0 . .
C C1B 0.14987(18) 0.7525(6) 0.2117(2) 0.0598(12) Uani d . . . 1.0 . .
C C2B 0.09409(19) 0.7482(6) 0.2095(2) 0.0663(13) Uani d . . . 1.0 . .
H H2B 0.082073 0.686995 0.239262 0.08 Uiso calc U . R 1.0 . .
C C3B 0.05364(19) 0.8315(6) 0.1646(2) 0.0647(12) Uani d . . . 1.0 . .
C C4B -0.00391(19) 0.8207(7) 0.1619(2) 0.0733(14) Uani d . . . 1.0 . .
H H4B -0.016264 0.754166 0.19014 0.088 Uiso calc U . R 1.0 . .
C C5B -0.0422(2) 0.9066(7) 0.1183(3) 0.0793(16) Uani d . . . 1.0 . .
H H5B -0.080896 0.899366 0.116566 0.095 Uiso calc U . R 1.0 . .
C C6B -0.0242(2) 1.0029(7) 0.0772(2) 0.0762(15) Uani d . . . 1.0 . .
H H6B -0.051014 1.061357 0.047371 0.091 Uiso calc U . R 1.0 . .
C C7B 0.0312(2) 1.0167(7) 0.0781(2) 0.0725(14) Uani d . . . 1.0 . .
H H7B 0.04267 1.084748 0.049612 0.087 Uiso calc U . R 1.0 . .
C C8B 0.07041(19) 0.9298(6) 0.1212(2) 0.0649(13) Uani d . . . 1.0 . .
N N9B 0.12765(15) 0.9307(5) 0.12306(18) 0.0650(11) Uani d . . . 1.0 . .
C C10B 0.1556(2) 1.0067(6) 0.0856(2) 0.0697(13) Uani d . . . 1.0 . .
H H10B 0.140195 1.075714 0.052005 0.084 Uiso calc U . R 1.0 . .
C C11B 0.2100(2) 0.9618(7) 0.1070(2) 0.0742(14) Uani d . . . 1.0 . .
H H11B 0.239123 0.996102 0.089573 0.089 Uiso calc U . R 1.0 . .
N N12B 0.21791(16) 0.8615(5) 0.15644(19) 0.0702(11) Uani d . . . 1.0 . .
H H1NB 0.2597(18) 0.732(5) 0.2284(18) 0.062(13) Uiso d . . D 1.0 . .
C C13B 0.16713(19) 0.8431(6) 0.1655(2) 0.0618(12) Uani d . . . 1.0 . .
C C14B 0.19089(17) 0.6712(6) 0.2586(2) 0.0598(12) Uani d . . . 1.0 . .
C C15B 0.18505(17) 0.5879(6) 0.3094(2) 0.0618(12) Uani d . . . 1.0 . .
C C16B 0.14417(18) 0.5332(6) 0.3401(2) 0.0628(12) Uani d . . . 1.0 . .
N N17B 0.17557(15) 0.4507(5) 0.39174(18) 0.0614(10) Uani d . . . 1.0 . .
C C18B 0.23276(18) 0.4480(6) 0.3937(2) 0.0581(12) Uani d . . . 1.0 . .
C C19B 0.23825(17) 0.5322(6) 0.3423(2) 0.0594(12) Uani d . . . 1.0 . .
C C20B 0.27943(18) 0.5816(6) 0.3097(2) 0.0638(12) Uani d . . . 1.0 . .
N N21B 0.24664(15) 0.6670(5) 0.25923(18) 0.0629(10) Uani d . . D 1.0 . .
O O22B 0.09314(12) 0.5440(4) 0.32818(15) 0.0710(10) Uani d . . . 1.0 . .
C C23B 0.14483(19) 0.3690(6) 0.4296(2) 0.0660(13) Uani d . P D 0.77(3) B 1
H H23E 0.166616 0.272308 0.449559 0.079 Uiso calc U P R 0.77(3) B 1
H H23F 0.109084 0.326536 0.404249 0.079 Uiso calc U P R 0.77(3) B 1
C C24B 0.1330(8) 0.4830(17) 0.4762(9) 0.077(3) Uani d U P D 0.77(3) B 1
H H24E 0.112914 0.58254 0.456226 0.092 Uiso calc U P R 0.77(3) B 1
H H24F 0.168792 0.521026 0.502685 0.092 Uiso calc U P R 0.77(3) B 1
C C25B 0.0984(6) 0.4014(13) 0.5139(6) 0.089(3) Uani d U P D 0.77(3) B 1
H H25E 0.063818 0.357326 0.486817 0.107 Uiso calc U P R 0.77(3) B 1
H H25F 0.119599 0.305259 0.535156 0.107 Uiso calc U P R 0.77(3) B 1
C C26B 0.0833(9) 0.5084(12) 0.5574(7) 0.115(6) Uani d . P D 0.77(3) B 1
H H26G 0.116778 0.536933 0.588782 0.173 Uiso calc U P R 0.77(3) B 1
H H26H 0.056626 0.450482 0.57542 0.173 Uiso calc U P R 0.77(3) B 1
H H26I 0.06618 0.61059 0.53775 0.173 Uiso calc U P R 0.77(3) B 1
C C23D 0.14483(19) 0.3690(6) 0.4296(2) 0.0660(13) Uani d . P D 0.23(3) B 2
H H23G 0.168558 0.280037 0.452624 0.079 Uiso calc U P R 0.23(3) B 2
H H23H 0.11145 0.314997 0.403607 0.079 Uiso calc U P R 0.23(3) B 2
C C24D 0.126(3) 0.481(6) 0.472(3) 0.077(6) Uiso d U P D 0.23(3) B 2
H H24G 0.110424 0.584821 0.451747 0.092 Uiso calc U P R 0.23(3) B 2
H H24H 0.158824 0.511658 0.505652 0.092 Uiso calc U P R 0.23(3) B 2
C C25D 0.0831(16) 0.392(4) 0.4969(18) 0.082(5) Uiso d U P D 0.23(3) B 2
H H25G 0.056582 0.336408 0.463067 0.099 Uiso calc U P R 0.23(3) B 2
H H25H 0.102119 0.303384 0.524461 0.099 Uiso calc U P R 0.23(3) B 2
C C26D 0.052(2) 0.490(6) 0.528(3) 0.134(17) Uiso d . P D 0.23(3) B 2
H H26J 0.028783 0.569427 0.499834 0.2 Uiso calc U P R 0.23(3) B 2
H H26K 0.077332 0.55111 0.560181 0.2 Uiso calc U P R 0.23(3) B 2
H H26L 0.027734 0.417556 0.544584 0.2 Uiso calc U P R 0.23(3) B 2
O O27B 0.32953(12) 0.5608(4) 0.31681(16) 0.0723(10) Uani d . . . 1.0 . .
C C28B 0.27554(17) 0.3672(6) 0.4398(2) 0.0586(12) Uani d . . . 1.0 . .
C C29B 0.27091(19) 0.3279(6) 0.4970(2) 0.0681(13) Uani d . . . 1.0 . .
H H29B 0.237764 0.356465 0.508382 0.082 Uiso calc U . R 1.0 . .
C C30B 0.31364(19) 0.2479(6) 0.5377(2) 0.0678(13) Uani d . . . 1.0 . .
H H30B 0.308939 0.217878 0.576013 0.081 Uiso calc U . R 1.0 . .
C C31B 0.36311(19) 0.2114(6) 0.5230(2) 0.0653(13) Uani d . . . 1.0 . .
C C32B 0.36967(19) 0.2536(6) 0.4673(2) 0.0691(13) Uani d . . . 1.0 . .
H H32B 0.403527 0.228497 0.456859 0.083 Uiso calc U . R 1.0 . .
C C33B 0.32670(18) 0.3330(6) 0.4267(2) 0.0668(13) Uani d . . . 1.0 . .
H H33B 0.332039 0.365188 0.388912 0.08 Uiso calc U . R 1.0 . .
O O34B 0.40245(12) 0.1298(4) 0.56587(16) 0.0745(10) Uani d . . . 1.0 . .
C C35B 0.45586(19) 0.0979(7) 0.5549(3) 0.0795(15) Uani d . . . 1.0 . .
H H35D 0.450952 0.038847 0.516725 0.119 Uiso calc U . R 1.0 . .
H H35E 0.478137 0.02925 0.587383 0.119 Uiso calc U . R 1.0 . .
H H35F 0.475102 0.203909 0.553119 0.119 Uiso calc U . R 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/D0TC01202E 2020
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2A C1A C13A . . 118.3(4) ?
C2A C1A C14A . . 121.7(4) ?
C13A C1A C14A . . 120.0(4) ?
C1A C2A C3A . . 121.6(5) ?
C1A C2A H2A . . 119.2 ?
C3A C2A H2A . . 119.2 ?
C8A C3A C4A . . 118.3(4) ?
C8A C3A C2A . . 120.5(4) ?
C4A C3A C2A . . 121.2(5) ?
C5A C4A C3A . . 120.9(5) ?
C5A C4A H4A . . 119.6 ?
C3A C4A H4A . . 119.6 ?
C6A C5A C4A . . 119.9(5) ?
C6A C5A H5A . . 120.1 ?
C4A C5A H5A . . 120.1 ?
C5A C6A C7A . . 121.7(5) ?
C5A C6A H6A . . 119.1 ?
C7A C6A H6A . . 119.1 ?
C6A C7A C8A . . 118.3(5) ?
C6A C7A H7A . . 120.9 ?
C8A C7A H7A . . 120.9 ?
C3A C8A N9A . . 117.8(4) ?
C3A C8A C7A . . 120.8(4) ?
N9A C8A C7A . . 121.3(4) ?
C10A N9A C13A . . 106.6(4) ?
C10A N9A C8A . . 131.1(4) ?
C13A N9A C8A . . 122.3(4) ?
C11A C10A N9A . . 106.2(5) ?
C11A C10A H10A . . 126.9 ?
N9A C10A H10A . . 126.9 ?
C10A C11A N12A . . 111.1(5) ?
C10A C11A H11A . . 124.5 ?
N12A C11A H11A . . 124.5 ?
C13A N12A C11A . . 105.3(4) ?
N12A C13A N9A . . 110.9(4) ?
N12A C13A C1A . . 129.7(4) ?
N9A C13A C1A . . 119.4(4) ?
C15A C14A N21A . . 107.4(4) ?
C15A C14A C1A . . 131.6(4) ?
N21A C14A C1A . . 121.0(4) ?
C14A C15A C19A . . 109.5(4) ?
C14A C15A C16A . . 141.9(4) ?
C19A C15A C16A . . 108.6(4) ?
O22A C16A N17A . . 122.3(5) ?
O22A C16A C15A . . 133.2(5) ?
N17A C16A C15A . . 104.3(4) ?
O22A C16A N17C . . 121.0(8) ?
C15A C16A N17C . . 104.7(8) ?
C19A C18A N17A . . 106.9(5) ?
C19A C18A N17C . . 107.5(8) ?
C19A C18A C28A . . 128.4(4) ?
N17A C18A C28A . . 124.6(5) ?
N17C C18A C28A . . 122.6(9) ?
C18A C19A C15A . . 108.9(4) ?
C18A C19A C20A . . 143.7(4) ?
C15A C19A C20A . . 107.4(4) ?
O27A C20A N21A . . 121.5(4) ?
O27A C20A C19A . . 134.2(4) ?
N21A C20A C19A . . 104.3(4) ?
C14A N21A C20A . . 111.4(4) ?
C14A N21A H1NA . . 121.(3) ?
C20A N21A H1NA . . 128.(3) ?
C18A N17A C16A . . 110.3(5) ?
C18A N17A C23A . . 131.1(8) ?
C16A N17A C23A . . 118.3(7) ?
N17A C23A C24A . . 115.3(7) ?
N17A C23A H23A . . 108.5 ?
C24A C23A H23A . . 108.5 ?
N17A C23A H23B . . 108.5 ?
C24A C23A H23B . . 108.5 ?
H23A C23A H23B . . 107.5 ?
C23A C24A C25A . . 114.8(7) ?
C23A C24A H24A . . 108.6 ?
C25A C24A H24A . . 108.6 ?
C23A C24A H24B . . 108.6 ?
C25A C24A H24B . . 108.6 ?
H24A C24A H24B . . 107.5 ?
C26A C25A C24A . . 115.8(11) ?
C26A C25A H25A . . 108.3 ?
C24A C25A H25A . . 108.3 ?
C26A C25A H25B . . 108.3 ?
C24A C25A H25B . . 108.3 ?
H25A C25A H25B . . 107.4 ?
C25A C26A H26A . . 109.5 ?
C25A C26A H26B . . 109.5 ?
H26A C26A H26B . . 109.5 ?
C25A C26A H26C . . 109.5 ?
H26A C26A H26C . . 109.5 ?
H26B C26A H26C . . 109.5 ?
C18A N17C C23C . . 132.3(18) ?
C18A N17C C16A . . 106.7(10) ?
C23C N17C C16A . . 120.7(17) ?
N17C C23C C24C . . 113.5(15) ?
N17C C23C H23C . . 108.9 ?
C24C C23C H23C . . 108.9 ?
N17C C23C H23D . . 108.9 ?
C24C C23C H23D . . 108.9 ?
H23C C23C H23D . . 107.7 ?
C23C C24C C25C . . 106.2(15) ?
C23C C24C H24C . . 110.5 ?
C25C C24C H24C . . 110.5 ?
C23C C24C H24D . . 110.5 ?
C25C C24C H24D . . 110.5 ?
H24C C24C H24D . . 108.7 ?
C26C C25C C24C . . 106.5(18) ?
C26C C25C H25C . . 110.4 ?
C24C C25C H25C . . 110.4 ?
C26C C25C H25D . . 110.4 ?
C24C C25C H25D . . 110.4 ?
H25C C25C H25D . . 108.6 ?
C25C C26C H26D . . 109.5 ?
C25C C26C H26E . . 109.5 ?
H26D C26C H26E . . 109.5 ?
C25C C26C H26F . . 109.5 ?
H26D C26C H26F . . 109.5 ?
H26E C26C H26F . . 109.5 ?
C29A C28A C33A . . 116.0(4) ?
C29A C28A C18A . . 126.3(4) ?
C33A C28A C18A . . 117.7(4) ?
C30A C29A C28A . . 121.4(4) ?
C30A C29A H29A . . 119.3 ?
C28A C29A H29A . . 119.3 ?
C31A C30A C29A . . 121.8(5) ?
C31A C30A H30A . . 119.1 ?
C29A C30A H30A . . 119.1 ?
O34A C31A C30A . . 116.6(4) ?
O34A C31A C32A . . 125.0(4) ?
C30A C31A C32A . . 118.4(4) ?
C33A C32A C31A . . 120.5(5) ?
C33A C32A H32A . . 119.8 ?
C31A C32A H32A . . 119.8 ?
C32A C33A C28A . . 121.9(5) ?
C32A C33A H33A . . 119.0 ?
C28A C33A H33A . . 119.0 ?
C31A O34A C35A . . 117.8(4) ?
O34A C35A H35A . . 109.5 ?
O34A C35A H35B . . 109.5 ?
H35A C35A H35B . . 109.5 ?
O34A C35A H35C . . 109.5 ?
H35A C35A H35C . . 109.5 ?
H35B C35A H35C . . 109.5 ?
C2B C1B C14B . . 122.1(4) ?
C2B C1B C13B . . 117.9(4) ?
C14B C1B C13B . . 120.0(4) ?
C1B C2B C3B . . 122.5(5) ?
C1B C2B H2B . . 118.7 ?
C3B C2B H2B . . 118.7 ?
C4B C3B C8B . . 118.4(4) ?
C4B C3B C2B . . 121.6(5) ?
C8B C3B C2B . . 120.1(4) ?
C5B C4B C3B . . 120.1(5) ?
C5B C4B H4B . . 119.9 ?
C3B C4B H4B . . 119.9 ?
C4B C5B C6B . . 119.9(5) ?
C4B C5B H5B . . 120.1 ?
C6B C5B H5B . . 120.1 ?
C7B C6B C5B . . 121.9(5) ?
C7B C6B H6B . . 119.1 ?
C5B C6B H6B . . 119.1 ?
C6B C7B C8B . . 119.1(5) ?
C6B C7B H7B . . 120.4 ?
C8B C7B H7B . . 120.4 ?
C7B C8B N9B . . 122.4(5) ?
C7B C8B C3B . . 120.6(5) ?
N9B C8B C3B . . 117.0(4) ?
C10B N9B C13B . . 106.9(4) ?
C10B N9B C8B . . 130.1(4) ?
C13B N9B C8B . . 122.9(4) ?
C11B C10B N9B . . 105.2(5) ?
C11B C10B H10B . . 127.4 ?
N9B C10B H10B . . 127.4 ?
C10B C11B N12B . . 112.3(5) ?
C10B C11B H11B . . 123.8 ?
N12B C11B H11B . . 123.8 ?
C13B N12B C11B . . 104.6(4) ?
N12B C13B N9B . . 110.9(4) ?
N12B C13B C1B . . 129.7(4) ?
N9B C13B C1B . . 119.4(4) ?
N21B C14B C15B . . 107.2(4) ?
N21B C14B C1B . . 122.3(4) ?
C15B C14B C1B . . 130.4(4) ?
C14B C15B C19B . . 108.9(4) ?
C14B C15B C16B . . 142.8(4) ?
C19B C15B C16B . . 108.3(4) ?
O22B C16B N17B . . 122.7(4) ?
O22B C16B C15B . . 132.7(5) ?
N17B C16B C15B . . 104.5(4) ?
C18B N17B C16B . . 111.8(4) ?
C18B N17B C23D . . 130.6(4) ?
C16B N17B C23D . . 117.2(4) ?
C18B N17B C23B . . 130.6(4) ?
C16B N17B C23B . . 117.2(4) ?
C19B C18B N17B . . 106.0(4) ?
C19B C18B C28B . . 128.9(4) ?
N17B C18B C28B . . 125.1(4) ?
C18B C19B C15B . . 109.3(4) ?
C18B C19B C20B . . 142.5(4) ?
C15B C19B C20B . . 108.2(4) ?
O27B C20B N21B . . 121.9(4) ?
O27B C20B C19B . . 135.1(5) ?
N21B C20B C19B . . 102.9(4) ?
C14B N21B C20B . . 112.7(4) ?
C14B N21B H1NB . . 119.(3) ?
C20B N21B H1NB . . 128.(3) ?
N17B C23B C24B . . 112.6(6) ?
N17B C23B H23E . . 109.1 ?
C24B C23B H23E . . 109.1 ?
N17B C23B H23F . . 109.1 ?
C24B C23B H23F . . 109.1 ?
H23E C23B H23F . . 107.8 ?
C23B C24B C25B . . 112.9(8) ?
C23B C24B H24E . . 109.0 ?
C25B C24B H24E . . 109.0 ?
C23B C24B H24F . . 109.0 ?
C25B C24B H24F . . 109.0 ?
H24E C24B H24F . . 107.8 ?
C26B C25B C24B . . 115.3(8) ?
C26B C25B H25E . . 108.5 ?
C24B C25B H25E . . 108.5 ?
C26B C25B H25F . . 108.5 ?
C24B C25B H25F . . 108.5 ?
H25E C25B H25F . . 107.5 ?
C25B C26B H26G . . 109.5 ?
C25B C26B H26H . . 109.5 ?
H26G C26B H26H . . 109.5 ?
C25B C26B H26I . . 109.5 ?
H26G C26B H26I . . 109.5 ?
H26H C26B H26I . . 109.5 ?
N17B C23D C24D . . 114.8(16) ?
N17B C23D H23G . . 108.6 ?
C24D C23D H23G . . 108.6 ?
N17B C23D H23H . . 108.6 ?
C24D C23D H23H . . 108.6 ?
H23G C23D H23H . . 107.5 ?
C23D C24D C25D . . 109.(2) ?
C23D C24D H24G . . 109.9 ?
C25D C24D H24G . . 109.9 ?
C23D C24D H24H . . 109.9 ?
C25D C24D H24H . . 109.9 ?
H24G C24D H24H . . 108.3 ?
C26D C25D C24D . . 117.(2) ?
C26D C25D H25G . . 108.0 ?
C24D C25D H25G . . 108.0 ?
C26D C25D H25H . . 108.0 ?
C24D C25D H25H . . 108.0 ?
H25G C25D H25H . . 107.3 ?
C25D C26D H26J . . 109.5 ?
C25D C26D H26K . . 109.5 ?
H26J C26D H26K . . 109.5 ?
C25D C26D H26L . . 109.5 ?
H26J C26D H26L . . 109.5 ?
H26K C26D H26L . . 109.5 ?
C29B C28B C33B . . 117.0(4) ?
C29B C28B C18B . . 125.3(4) ?
C33B C28B C18B . . 117.6(4) ?
C30B C29B C28B . . 121.2(4) ?
C30B C29B H29B . . 119.4 ?
C28B C29B H29B . . 119.4 ?
C31B C30B C29B . . 120.4(5) ?
C31B C30B H30B . . 119.8 ?
C29B C30B H30B . . 119.8 ?
O34B C31B C32B . . 124.2(4) ?
O34B C31B C30B . . 116.0(5) ?
C32B C31B C30B . . 119.7(4) ?
C31B C32B C33B . . 119.6(5) ?
C31B C32B H32B . . 120.2 ?
C33B C32B H32B . . 120.2 ?
C32B C33B C28B . . 121.9(5) ?
C32B C33B H33B . . 119.1 ?
C28B C33B H33B . . 119.1 ?
C31B O34B C35B . . 118.7(4) ?
O34B C35B H35D . . 109.5 ?
O34B C35B H35E . . 109.5 ?
H35D C35B H35E . . 109.5 ?
O34B C35B H35F . . 109.5 ?
H35D C35B H35F . . 109.5 ?
H35E C35B H35F . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A C2A . 1.361(6) ?
C1A C13A . 1.432(7) ?
C1A C14A . 1.443(6) ?
C2A C3A . 1.430(7) ?
C2A H2A . 0.95 ?
C3A C8A . 1.385(7) ?
C3A C4A . 1.405(6) ?
C4A C5A . 1.371(7) ?
C4A H4A . 0.95 ?
C5A C6A . 1.367(8) ?
C5A H5A . 0.95 ?
C6A C7A . 1.379(7) ?
C6A H6A . 0.95 ?
C7A C8A . 1.410(7) ?
C7A H7A . 0.95 ?
C8A N9A . 1.400(6) ?
N9A C10A . 1.375(7) ?
N9A C13A . 1.393(6) ?
C10A C11A . 1.366(7) ?
C10A H10A . 0.95 ?
C11A N12A . 1.376(7) ?
C11A H11A . 0.95 ?
N12A C13A . 1.332(6) ?
C14A C15A . 1.367(6) ?
C14A N21A . 1.391(5) ?
C15A C19A . 1.423(6) ?
C15A C16A . 1.439(7) ?
C16A O22A . 1.228(5) ?
C16A N17A . 1.425(10) ?
C16A N17C . 1.47(2) ?
C18A C19A . 1.386(7) ?
C18A N17A . 1.415(9) ?
C18A N17C . 1.44(2) ?
C18A C28A . 1.453(6) ?
C19A C20A . 1.448(6) ?
C20A O27A . 1.230(5) ?
C20A N21A . 1.409(6) ?
N21A H1NA . 1.00(4) ?
N17A C23A . 1.428(9) ?
C23A C24A . 1.491(10) ?
C23A H23A . 0.99 ?
C23A H23B . 0.99 ?
C24A C25A . 1.533(11) ?
C24A H24A . 0.99 ?
C24A H24B . 0.99 ?
C25A C26A . 1.456(13) ?
C25A H25A . 0.99 ?
C25A H25B . 0.99 ?
C26A H26A . 0.98 ?
C26A H26B . 0.98 ?
C26A H26C . 0.98 ?
N17C C23C . 1.447(16) ?
C23C C24C . 1.533(16) ?
C23C H23C . 0.99 ?
C23C H23D . 0.99 ?
C24C C25C . 1.569(19) ?
C24C H24C . 0.99 ?
C24C H24D . 0.99 ?
C25C C26C . 1.456(19) ?
C25C H25C . 0.99 ?
C25C H25D . 0.99 ?
C26C H26D . 0.98 ?
C26C H26E . 0.98 ?
C26C H26F . 0.98 ?
C28A C29A . 1.393(7) ?
C28A C33A . 1.416(6) ?
C29A C30A . 1.376(7) ?
C29A H29A . 0.95 ?
C30A C31A . 1.372(6) ?
C30A H30A . 0.95 ?
C31A O34A . 1.361(5) ?
C31A C32A . 1.383(7) ?
C32A C33A . 1.374(7) ?
C32A H32A . 0.95 ?
C33A H33A . 0.95 ?
O34A C35A . 1.431(5) ?
C35A H35A . 0.98 ?
C35A H35B . 0.98 ?
C35A H35C . 0.98 ?
C1B C2B . 1.369(6) ?
C1B C14B . 1.439(6) ?
C1B C13B . 1.440(7) ?
C2B C3B . 1.415(7) ?
C2B H2B . 0.95 ?
C3B C4B . 1.412(6) ?
C3B C8B . 1.413(7) ?
C4B C5B . 1.380(7) ?
C4B H4B . 0.95 ?
C5B C6B . 1.380(8) ?
C5B H5B . 0.95 ?
C6B C7B . 1.371(7) ?
C6B H6B . 0.95 ?
C7B C8B . 1.390(7) ?
C7B H7B . 0.95 ?
C8B N9B . 1.407(6) ?
N9B C10B . 1.377(6) ?
N9B C13B . 1.388(6) ?
C10B C11B . 1.361(7) ?
C10B H10B . 0.95 ?
C11B N12B . 1.368(7) ?
C11B H11B . 0.95 ?
N12B C13B . 1.333(6) ?
C14B N21B . 1.377(5) ?
C14B C15B . 1.387(7) ?
C15B C19B . 1.417(6) ?
C15B C16B . 1.441(7) ?
C16B O22B . 1.226(5) ?
C16B N17B . 1.412(6) ?
N17B C18B . 1.405(5) ?
N17B C23D . 1.449(6) ?
N17B C23B . 1.449(6) ?
C18B C19B . 1.399(7) ?
C18B C28B . 1.451(6) ?
C19B C20B . 1.464(7) ?
C20B O27B . 1.221(5) ?
C20B N21B . 1.417(6) ?
N21B H1NB . 1.00(4) ?
C23B C24B . 1.494(9) ?
C23B H23E . 0.99 ?
C23B H23F . 0.99 ?
C24B C25B . 1.513(10) ?
C24B H24E . 0.99 ?
C24B H24F . 0.99 ?
C25B C26B . 1.440(11) ?
C25B H25E . 0.99 ?
C25B H25F . 0.99 ?
C26B H26G . 0.98 ?
C26B H26H . 0.98 ?
C26B H26I . 0.98 ?
C23D C24D . 1.488(18) ?
C23D H23G . 0.99 ?
C23D H23H . 0.99 ?
C24D C25D . 1.513(19) ?
C24D H24G . 0.99 ?
C24D H24H . 0.99 ?
C25D C26D . 1.41(2) ?
C25D H25G . 0.99 ?
C25D H25H . 0.99 ?
C26D H26J . 0.98 ?
C26D H26K . 0.98 ?
C26D H26L . 0.98 ?
C28B C29B . 1.387(7) ?
C28B C33B . 1.400(6) ?
C29B C30B . 1.383(7) ?
C29B H29B . 0.95 ?
C30B C31B . 1.381(7) ?
C30B H30B . 0.95 ?
C31B O34B . 1.367(6) ?
C31B C32B . 1.376(7) ?
C32B C33B . 1.383(7) ?
C32B H32B . 0.95 ?
C33B H33B . 0.95 ?
O34B C35B . 1.429(6) ?
C35B H35D . 0.98 ?
C35B H35E . 0.98 ?
C35B H35F . 0.98 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N21A H1NA N12A . 1.00(4) 1.99(5) 2.739(6) 130.(5) ?
N21B H1NB N12B . 1.00(4) 2.01(4) 2.776(6) 132.(3) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C13A C1A C2A C3A . . . . 0.2(7) ?
C14A C1A C2A C3A . . . . -179.8(4) ?
C1A C2A C3A C8A . . . . 1.0(7) ?
C1A C2A C3A C4A . . . . -178.7(5) ?
C8A C3A C4A C5A . . . . 1.8(8) ?
C2A C3A C4A C5A . . . . -178.5(5) ?
C3A C4A C5A C6A . . . . -0.3(8) ?
C4A C5A C6A C7A . . . . 0.1(9) ?
C5A C6A C7A C8A . . . . -1.4(9) ?
C4A C3A C8A N9A . . . . 179.5(4) ?
C2A C3A C8A N9A . . . . -0.2(7) ?
C4A C3A C8A C7A . . . . -3.1(8) ?
C2A C3A C8A C7A . . . . 177.2(5) ?
C6A C7A C8A C3A . . . . 3.0(8) ?
C6A C7A C8A N9A . . . . -179.7(5) ?
C3A C8A N9A C10A . . . . -179.4(5) ?
C7A C8A N9A C10A . . . . 3.2(9) ?
C3A C8A N9A C13A . . . . -1.8(7) ?
C7A C8A N9A C13A . . . . -179.2(5) ?
C13A N9A C10A C11A . . . . 0.9(6) ?
C8A N9A C10A C11A . . . . 178.8(5) ?
N9A C10A C11A N12A . . . . -0.7(7) ?
C10A C11A N12A C13A . . . . 0.2(7) ?
C11A N12A C13A N9A . . . . 0.4(6) ?
C11A N12A C13A C1A . . . . 178.1(5) ?
C10A N9A C13A N12A . . . . -0.8(6) ?
C8A N9A C13A N12A . . . . -178.9(4) ?
C10A N9A C13A C1A . . . . -178.8(5) ?
C8A N9A C13A C1A . . . . 3.1(7) ?
C2A C1A C13A N12A . . . . -179.7(5) ?
C14A C1A C13A N12A . . . . 0.3(8) ?
C2A C1A C13A N9A . . . . -2.2(7) ?
C14A C1A C13A N9A . . . . 177.8(4) ?
C2A C1A C14A C15A . . . . 0.9(8) ?
C13A C1A C14A C15A . . . . -179.2(5) ?
C2A C1A C14A N21A . . . . -180.0(4) ?
C13A C1A C14A N21A . . . . 0.0(6) ?
N21A C14A C15A C19A . . . . -0.1(5) ?
C1A C14A C15A C19A . . . . 179.2(4) ?
N21A C14A C15A C16A . . . . 177.4(6) ?
C1A C14A C15A C16A . . . . -3.4(10) ?
C14A C15A C16A O22A . . . . 0.4(11) ?
C19A C15A C16A O22A . . . . 177.9(6) ?
C14A C15A C16A N17A . . . . 175.3(7) ?
C19A C15A C16A N17A . . . . -7.2(6) ?
C14A C15A C16A N17C . . . . -167.5(10) ?
C19A C15A C16A N17C . . . . 10.0(9) ?
N17A C18A C19A C15A . . . . 4.8(6) ?
N17C C18A C19A C15A . . . . -12.9(10) ?
C28A C18A C19A C15A . . . . -179.0(4) ?
N17A C18A C19A C20A . . . . -176.4(7) ?
N17C C18A C19A C20A . . . . 165.9(10) ?
C28A C18A C19A C20A . . . . -0.2(10) ?
C14A C15A C19A C18A . . . . 180.0(4) ?
C16A C15A C19A C18A . . . . 1.6(5) ?
C14A C15A C19A C20A . . . . 0.7(5) ?
C16A C15A C19A C20A . . . . -177.6(4) ?
C18A C19A C20A O27A . . . . -1.3(11) ?
C15A C19A C20A O27A . . . . 177.5(5) ?
C18A C19A C20A N21A . . . . -179.8(6) ?
C15A C19A C20A N21A . . . . -1.0(5) ?
C15A C14A N21A C20A . . . . -0.6(5) ?
C1A C14A N21A C20A . . . . -180.0(4) ?
O27A C20A N21A C14A . . . . -177.8(4) ?
C19A C20A N21A C14A . . . . 1.0(5) ?
C19A C18A N17A C16A . . . . -9.7(8) ?
C28A C18A N17A C16A . . . . 174.0(5) ?
C19A C18A N17A C23A . . . . 164.8(8) ?
C28A C18A N17A C23A . . . . -11.6(12) ?
O22A C16A N17A C18A . . . . -174.0(5) ?
C15A C16A N17A C18A . . . . 10.4(7) ?
O22A C16A N17A C23A . . . . 10.7(11) ?
C15A C16A N17A C23A . . . . -164.9(7) ?
C18A N17A C23A C24A . . . . 105.2(10) ?
C16A N17A C23A C24A . . . . -80.7(9) ?
N17A C23A C24A C25A . . . . 160.8(8) ?
C23A C24A C25A C26A . . . . 50.9(14) ?
C19A C18A N17C C23C . . . . -166.9(18) ?
C28A C18A N17C C23C . . . . 0.(2) ?
C19A C18A N17C C16A . . . . 19.0(14) ?
C28A C18A N17C C16A . . . . -173.9(7) ?
O22A C16A N17C C18A . . . . 172.7(7) ?
C15A C16A N17C C18A . . . . -17.5(13) ?
O22A C16A N17C C23C . . . . -2.(2) ?
C15A C16A N17C C23C . . . . 167.5(14) ?
C18A N17C C23C C24C . . . . -92.(2) ?
C16A N17C C23C C24C . . . . 82.(2) ?
N17C C23C C24C C25C . . . . -179.5(18) ?
C23C C24C C25C C26C . . . . 141.(3) ?
C19A C18A C28A C29A . . . . 173.2(5) ?
N17A C18A C28A C29A . . . . -11.2(8) ?
N17C C18A C28A C29A . . . . 9.0(12) ?
C19A C18A C28A C33A . . . . -9.4(7) ?
N17A C18A C28A C33A . . . . 166.2(6) ?
N17C C18A C28A C33A . . . . -173.6(10) ?
C33A C28A C29A C30A . . . . 2.4(7) ?
C18A C28A C29A C30A . . . . 179.9(5) ?
C28A C29A C30A C31A . . . . -2.2(8) ?
C29A C30A C31A O34A . . . . -179.6(4) ?
C29A C30A C31A C32A . . . . 1.2(8) ?
O34A C31A C32A C33A . . . . -179.7(5) ?
C30A C31A C32A C33A . . . . -0.6(8) ?
C31A C32A C33A C28A . . . . 1.0(9) ?
C29A C28A C33A C32A . . . . -1.9(8) ?
C18A C28A C33A C32A . . . . -179.6(5) ?
C30A C31A O34A C35A . . . . -173.4(4) ?
C32A C31A O34A C35A . . . . 5.7(7) ?
C14B C1B C2B C3B . . . . 178.2(4) ?
C13B C1B C2B C3B . . . . -1.3(7) ?
C1B C2B C3B C4B . . . . 177.8(5) ?
C1B C2B C3B C8B . . . . -2.9(7) ?
C8B C3B C4B C5B . . . . -0.9(8) ?
C2B C3B C4B C5B . . . . 178.5(5) ?
C3B C4B C5B C6B . . . . 0.1(8) ?
C4B C5B C6B C7B . . . . 0.0(9) ?
C5B C6B C7B C8B . . . . 0.7(8) ?
C6B C7B C8B N9B . . . . 176.5(5) ?
C6B C7B C8B C3B . . . . -1.5(8) ?
C4B C3B C8B C7B . . . . 1.6(7) ?
C2B C3B C8B C7B . . . . -177.9(5) ?
C4B C3B C8B N9B . . . . -176.5(4) ?
C2B C3B C8B N9B . . . . 4.0(7) ?
C7B C8B N9B C10B . . . . -1.5(8) ?
C3B C8B N9B C10B . . . . 176.5(5) ?
C7B C8B N9B C13B . . . . -179.3(5) ?
C3B C8B N9B C13B . . . . -1.2(7) ?
C13B N9B C10B C11B . . . . 0.0(5) ?
C8B N9B C10B C11B . . . . -178.0(5) ?
N9B C10B C11B N12B . . . . -0.3(6) ?
C10B C11B N12B C13B . . . . 0.5(6) ?
C11B N12B C13B N9B . . . . -0.4(5) ?
C11B N12B C13B C1B . . . . -179.0(5) ?
C10B N9B C13B N12B . . . . 0.3(5) ?
C8B N9B C13B N12B . . . . 178.5(4) ?
C10B N9B C13B C1B . . . . 179.0(4) ?
C8B N9B C13B C1B . . . . -2.8(7) ?
C2B C1B C13B N12B . . . . -177.5(5) ?
C14B C1B C13B N12B . . . . 3.0(8) ?
C2B C1B C13B N9B . . . . 4.0(7) ?
C14B C1B C13B N9B . . . . -175.4(4) ?
C2B C1B C14B N21B . . . . 176.2(4) ?
C13B C1B C14B N21B . . . . -4.3(7) ?
C2B C1B C14B C15B . . . . -4.5(8) ?
C13B C1B C14B C15B . . . . 175.0(5) ?
N21B C14B C15B C19B . . . . 0.4(5) ?
C1B C14B C15B C19B . . . . -178.9(5) ?
N21B C14B C15B C16B . . . . -177.1(6) ?
C1B C14B C15B C16B . . . . 3.6(11) ?
C14B C15B C16B O22B . . . . 1.2(11) ?
C19B C15B C16B O22B . . . . -176.3(5) ?
C14B C15B C16B N17B . . . . 179.3(6) ?
C19B C15B C16B N17B . . . . 1.8(5) ?
O22B C16B N17B C18B . . . . 176.9(4) ?
C15B C16B N17B C18B . . . . -1.5(5) ?
O22B C16B N17B C23D . . . . 3.3(7) ?
C15B C16B N17B C23D . . . . -175.1(4) ?
O22B C16B N17B C23B . . . . 3.3(7) ?
C15B C16B N17B C23B . . . . -175.1(4) ?
C16B N17B C18B C19B . . . . 0.5(5) ?
C23D N17B C18B C19B . . . . 173.0(5) ?
C23B N17B C18B C19B . . . . 173.0(5) ?
C16B N17B C18B C28B . . . . -177.6(4) ?
C23D N17B C18B C28B . . . . -5.1(7) ?
C23B N17B C18B C28B . . . . -5.1(7) ?
N17B C18B C19B C15B . . . . 0.7(5) ?
C28B C18B C19B C15B . . . . 178.7(4) ?
N17B C18B C19B C20B . . . . -178.1(6) ?
C28B C18B C19B C20B . . . . -0.1(10) ?
C14B C15B C19B C18B . . . . 180.0(4) ?
C16B C15B C19B C18B . . . . -1.6(5) ?
C14B C15B C19B C20B . . . . -0.8(5) ?
C16B C15B C19B C20B . . . . 177.6(4) ?
C18B C19B C20B O27B . . . . 1.7(11) ?
C15B C19B C20B O27B . . . . -177.0(5) ?
C18B C19B C20B N21B . . . . 179.6(6) ?
C15B C19B C20B N21B . . . . 0.8(5) ?
C15B C14B N21B C20B . . . . 0.1(5) ?
C1B C14B N21B C20B . . . . 179.6(4) ?
O27B C20B N21B C14B . . . . 177.6(4) ?
C19B C20B N21B C14B . . . . -0.6(5) ?
C18B N17B C23B C24B . . . . 99.4(12) ?
C16B N17B C23B C24B . . . . -88.4(12) ?
N17B C23B C24B C25B . . . . 177.1(12) ?
C23B C24B C25B C26B . . . . -176.9(13) ?
C18B N17B C23D C24D . . . . 106.(4) ?
C16B N17B C23D C24D . . . . -82.(4) ?
N17B C23D C24D C25D . . . . 165.(4) ?
C23D C24D C25D C26D . . . . -166.(4) ?
C19B C18B C28B C29B . . . . 160.7(5) ?
N17B C18B C28B C29B . . . . -21.7(7) ?
C19B C18B C28B C33B . . . . -16.1(7) ?
N17B C18B C28B C33B . . . . 161.5(4) ?
C33B C28B C29B C30B . . . . -4.4(7) ?
C18B C28B C29B C30B . . . . 178.8(4) ?
C28B C29B C30B C31B . . . . 2.7(8) ?
C29B C30B C31B O34B . . . . -179.0(4) ?
C29B C30B C31B C32B . . . . -0.5(8) ?
O34B C31B C32B C33B . . . . 178.6(4) ?
C30B C31B C32B C33B . . . . 0.3(8) ?
C31B C32B C33B C28B . . . . -2.1(8) ?
C29B C28B C33B C32B . . . . 4.1(7) ?
C18B C28B C33B C32B . . . . -178.8(4) ?
C32B C31B O34B C35B . . . . 5.6(7) ?
C30B C31B O34B C35B . . . . -176.0(4) ?
