#------------------------------------------------------------------------------
#$Date: 2020-12-05 13:35:16 +0200 (Sat, 05 Dec 2020) $
#$Revision: 259561 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/01/7060134.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_7060134
loop_
_publ_author_name
'Tremblay, Marie-Hélène'
'Al Ahmad, Abdel'
'Skene, W. G.'
_publ_section_title
;
 End-group functionalization of a conjugated azomethine with ureas for
 property tailoring
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18813
_journal_page_last               18822
_journal_paper_doi               10.1039/C9NJ04722K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety
'2(C40 H38 N6 O10 S3), 2(C3 H6 O), 0.25(H2 O)'
_chemical_formula_sum            'C86 H88.5 N12 O22.25 S6'
_chemical_formula_weight         1838.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc20cn46
_audit_creation_date             2018-09-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-09-14 deposited with the CCDC.	2020-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.172(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7977(7)
_cell_length_b                   19.3045(9)
_cell_length_c                   29.3563(14)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    105
_cell_measurement_theta_max      60.322
_cell_measurement_theta_min      2.554
_cell_volume                     8717.2(7)
_computing_cell_refinement
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
'SAINT (2013) V8.34A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      105
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.1040
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            126439
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.827
_diffrn_reflns_theta_min         2.403
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1313 before and 0.0779 after correction. The Ratio of minimum to maximum transmission is 0.7313. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3850
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1159
_refine_ls_number_reflns         19903
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1347
_refine_ls_R_factor_gt           0.0704
_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)+(0.1113P)²+3.3100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1822
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11126
_reflns_number_total             19903
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj04722k2.cif
_cod_data_source_block           sken62
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/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 
;
_cod_original_cell_volume        8717.1(7)
_cod_original_formula_sum        'C86 H88.50 N12 O22.25 S6'
_cod_database_code               7060134
_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, All O(H,H) groups
2. Same fragment restrains
{S11, S12, S13, O11, O12, O13, O14, O15, O16, O17, O18, O19, O110, N11, N12,
N13, N14, N15, N16, C11, C12, C13, C14, C15, C16, C17, C18, C19, C110, C111,
C112, C113, C114, C115, C116, C117, C118, C119, C120, C121, C122, C123, C124,
C125, C126, C127, C128, C129, C130, C131, C132, C133, C134, C135, C136, C137,
C138, C139, C140} sigma for 1-2: 0.02, 1-3: 0.04
as
{S21, S22, S23, O21, O22, O23, O24, O25, O26, O27, O28, O29, O210, N21, N22,
N23, N24, N25, N26, C21, C22, C23, C24, C25, C26, C27, C28, C29, C210, C211,
C212, C213, C214, C215, C216, C217, C218, C219, C220, C221, C222, C223, C224,
C225, C226, C227, C228, C229, C230, C231, C232, C233, C234, C235, C236, C237,
C238, C239, C240}
{O31, C31, C32, C33} sigma for 1-2: 0.02, 1-3: 0.04
as
{O41, C41, C42, C43}
3. Others
 Fixed Sof: O1(0.25) H1A(0.25) H1B(0.25)
4.a Free rotating group:
 O1(H1A,H1B)
4.b Secondary CH2 refined with riding coordinates:
 C118(H11A,H11B), C121(H12B,H12C), C136(H13B,H13C), C139(H13G,H13H), C218(H21A,
 H21B), C221(H22B,H22C), C236(H23B,H23C), C239(H23G,H23H)
4.c Aromatic/amide H refined with riding coordinates:
 N12(H12), N13(H13), N15(H15), N16(H16), C12(H12A), C13(H13A), C15(H15A),
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C123(H123),
 C130(H130), C131(H131), C132(H132), C133(H133), C134(H134), N22(H22), N23(H23),
  N25(H25), N26(H26), C22(H22A), C23(H23A), C25(H25A), C212(H212), C213(H213),
 C214(H214), C215(H215), C216(H216), C223(H223), C230(H230), C231(H231),
 C232(H232), C233(H233), C234(H234)
4.d Idealised Me refined as rotating group:
 C119(H11C,H11D,H11E), C122(H12D,H12E,H12F), C137(H13D,H13E,H13F), C140(H14A,
 H14B,H14C), C219(H21C,H21D,H21E), C222(H22D,H22E,H22F), C237(H23D,H23E,H23F),
 C240(H24A,H24B,H24C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C)
;
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
S11 S -0.11636(6) 0.41735(4) 0.39905(3) 0.0420(2) Uani 1 1 d D . . . .
S12 S -0.43306(6) 0.40287(4) 0.45726(3) 0.0407(2) Uani 1 1 d D . . . .
S13 S 0.22218(6) 0.40982(4) 0.36659(3) 0.0396(2) Uani 1 1 d D . . . .
O11 O -0.55257(16) 0.34762(12) 0.49376(9) 0.0473(6) Uani 1 1 d D . . . .
O12 O -0.63144(16) 0.57935(12) 0.41679(9) 0.0452(6) Uani 1 1 d D . . . .
O13 O -0.52641(16) 0.62692(11) 0.38641(9) 0.0466(6) Uani 1 1 d D . . . .
O14 O -0.4119(2) 0.54569(15) 0.33240(10) 0.0697(8) Uani 1 1 d D . . . .
O15 O -0.32428(18) 0.59845(13) 0.39366(10) 0.0554(7) Uani 1 1 d D . . . .
O16 O 0.37336(15) 0.35352(12) 0.35940(9) 0.0472(6) Uani 1 1 d D . . . .
O17 O 0.31305(17) 0.58511(12) 0.28378(9) 0.0471(6) Uani 1 1 d D . . . .
O18 O 0.18682(16) 0.63558(11) 0.28859(8) 0.0447(6) Uani 1 1 d D . . . .
O19 O 0.02223(16) 0.60254(12) 0.33622(9) 0.0462(6) Uani 1 1 d D . . . .
O110 O 0.02458(15) 0.54995(11) 0.26815(8) 0.0446(6) Uani 1 1 d D . . . .
N11 N -0.29321(19) 0.43532(14) 0.41849(10) 0.0425(7) Uani 1 1 d D . . . .
N12 N -0.59216(19) 0.45302(14) 0.46144(10) 0.0409(7) Uani 1 1 d D . . . .
H12 H -0.631291 0.486272 0.456986 0.049 Uiso 1 1 calc R . . . .
N13 N -0.68852(19) 0.38969(14) 0.49275(10) 0.0417(7) Uani 1 1 d D . . . .
H13 H -0.721076 0.426965 0.486157 0.050 Uiso 1 1 calc R . . . .
N14 N 0.05258(18) 0.43998(14) 0.37158(10) 0.0404(7) Uani 1 1 d D . . . .
N15 N 0.35087(18) 0.46211(14) 0.32888(10) 0.0401(7) Uani 1 1 d D . . . .
H15 H 0.373421 0.497012 0.316414 0.048 Uiso 1 1 calc R . . . .
N16 N 0.4775(2) 0.40555(15) 0.32801(11) 0.0467(7) Uani 1 1 d D . . . .
H16 H 0.490283 0.445344 0.316569 0.056 Uiso 1 1 calc R . . . .
C11 C -0.0270(2) 0.36325(17) 0.40935(12) 0.0413(8) Uani 1 1 d D . . . .
C12 C -0.0398(2) 0.30449(17) 0.43303(13) 0.0443(9) Uani 1 1 d D . . . .
H12A H 0.002411 0.268917 0.441548 0.053 Uiso 1 1 calc R . . . .
C13 C -0.1222(2) 0.30274(17) 0.44329(13) 0.0442(9) Uani 1 1 d D . . . .
H13A H -0.141824 0.265842 0.459657 0.053 Uiso 1 1 calc R . . . .
C14 C -0.1718(2) 0.36034(16) 0.42706(12) 0.0404(8) Uani 1 1 d D . . . .
C15 C -0.2577(2) 0.37676(17) 0.43280(12) 0.0420(8) Uani 1 1 d D . . . .
H15A H -0.288334 0.344211 0.447224 0.050 Uiso 1 1 calc R . . . .
C16 C -0.3732(2) 0.45290(17) 0.42588(12) 0.0419(8) Uani 1 1 d D . . . .
C17 C -0.4167(2) 0.51203(16) 0.40835(12) 0.0398(8) Uani 1 1 d D . . . .
C18 C -0.4997(2) 0.51823(16) 0.41984(12) 0.0402(8) Uani 1 1 d D . . . .
C19 C -0.5171(2) 0.46236(16) 0.44578(12) 0.0401(8) Uani 1 1 d D . . . .
C110 C -0.6080(2) 0.39282(17) 0.48402(12) 0.0403(8) Uani 1 1 d D . . . .
C111 C -0.7255(2) 0.33276(17) 0.51135(12) 0.0432(8) Uani 1 1 d D . . . .
C112 C -0.6792(3) 0.27309(18) 0.52813(13) 0.0490(9) Uani 1 1 d D . . . .
H112 H -0.619263 0.269269 0.528178 0.059 Uiso 1 1 calc R . . . .
C113 C -0.7221(3) 0.2192(2) 0.54481(14) 0.0556(10) Uani 1 1 d D . . . .
H113 H -0.690881 0.178196 0.555757 0.067 Uiso 1 1 calc R . . . .
C114 C -0.8085(3) 0.2237(2) 0.54593(14) 0.0595(11) Uani 1 1 d D . . . .
H114 H -0.836708 0.186457 0.557631 0.071 Uiso 1 1 calc R . . . .
C115 C -0.8533(3) 0.2836(2) 0.52958(15) 0.0603(11) Uani 1 1 d D . . . .
H115 H -0.912924 0.287717 0.530331 0.072 Uiso 1 1 calc R . . . .
C116 C -0.8126(2) 0.3376(2) 0.51221(13) 0.0510(10) Uani 1 1 d D . . . .
H116 H -0.844537 0.378133 0.500797 0.061 Uiso 1 1 calc R . . . .
C117 C -0.5602(2) 0.57689(17) 0.40790(12) 0.0410(8) Uani 1 1 d D . . . .
C118 C -0.5771(3) 0.68954(17) 0.37346(14) 0.0491(9) Uani 1 1 d D . . . .
H11A H -0.571727 0.720175 0.401007 0.059 Uiso 1 1 calc R . . . .
H11B H -0.639181 0.677778 0.361625 0.059 Uiso 1 1 calc R . . . .
C119 C -0.5432(3) 0.72495(19) 0.33657(15) 0.0595(11) Uani 1 1 d D . . . .
H11C H -0.550683 0.694867 0.309045 0.089 Uiso 1 1 calc GR . . . .
H11D H -0.481261 0.735154 0.348328 0.089 Uiso 1 1 calc GR . . . .
H11E H -0.575104 0.768278 0.327905 0.089 Uiso 1 1 calc GR . . . .
C120 C -0.3849(3) 0.55474(18) 0.37386(13) 0.0470(9) Uani 1 1 d D . . . .
C121 C -0.2821(3) 0.6402(2) 0.36360(18) 0.0725(13) Uani 1 1 d D . . . .
H12B H -0.274829 0.688403 0.375325 0.087 Uiso 1 1 calc R . . . .
H12C H -0.318496 0.640977 0.331323 0.087 Uiso 1 1 calc R . . . .
C122 C -0.1941(4) 0.6088(3) 0.3637(2) 0.0893(17) Uani 1 1 d D . . . .
H12D H -0.163203 0.638621 0.345867 0.134 Uiso 1 1 calc GR . . . .
H12E H -0.202104 0.562771 0.349370 0.134 Uiso 1 1 calc GR . . . .
H12F H -0.160161 0.604882 0.396010 0.134 Uiso 1 1 calc GR . . . .
C123 C 0.0497(2) 0.38293(17) 0.39360(12) 0.0413(8) Uani 1 1 d D . . . .
H123 H 0.098826 0.353150 0.399636 0.050 Uiso 1 1 calc R . . . .
C124 C 0.1266(2) 0.45980(16) 0.35772(12) 0.0390(8) Uani 1 1 d D . . . .
C125 C 0.1325(2) 0.51821(16) 0.33238(12) 0.0388(8) Uani 1 1 d D . . . .
C126 C 0.2144(2) 0.52522(16) 0.31999(12) 0.0376(8) Uani 1 1 d D . . . .
C127 C 0.2688(2) 0.46921(16) 0.33605(11) 0.0366(8) Uani 1 1 d D . . . .
C128 C 0.4005(2) 0.40239(17) 0.34034(12) 0.0409(8) Uani 1 1 d D . . . .
C129 C 0.5401(2) 0.35250(18) 0.33129(13) 0.0458(9) Uani 1 1 d D . . . .
C130 C 0.5356(3) 0.28964(18) 0.35449(14) 0.0512(10) Uani 1 1 d D . . . .
H130 H 0.489359 0.280863 0.369488 0.061 Uiso 1 1 calc R . . . .
C131 C 0.5999(3) 0.2405(2) 0.35515(16) 0.0628(12) Uani 1 1 d D . . . .
H131 H 0.597481 0.197674 0.370737 0.075 Uiso 1 1 calc R . . . .
C132 C 0.6674(3) 0.2530(3) 0.33343(16) 0.0739(14) Uani 1 1 d D . . . .
H132 H 0.710107 0.218390 0.333356 0.089 Uiso 1 1 calc R . . . .
C133 C 0.6725(3) 0.3163(3) 0.31174(15) 0.0716(13) Uani 1 1 d D . . . .
H133 H 0.719734 0.325606 0.297583 0.086 Uiso 1 1 calc R . . . .
C134 C 0.6092(3) 0.3654(2) 0.31080(14) 0.0571(11) Uani 1 1 d D . . . .
H134 H 0.612891 0.408608 0.295934 0.068 Uiso 1 1 calc R . . . .
C135 C 0.2438(2) 0.58348(16) 0.29571(12) 0.0404(8) Uani 1 1 d D . . . .
C136 C 0.2096(2) 0.69685(17) 0.26438(13) 0.0477(9) Uani 1 1 d D . . . .
H13B H 0.242013 0.683038 0.240658 0.057 Uiso 1 1 calc R . . . .
H13C H 0.246554 0.728615 0.286979 0.057 Uiso 1 1 calc R . . . .
C137 C 0.1264(3) 0.73171(18) 0.24142(13) 0.0502(10) Uani 1 1 d D . . . .
H13D H 0.092190 0.700910 0.217645 0.075 Uiso 1 1 calc GR . . . .
H13E H 0.139096 0.774748 0.226585 0.075 Uiso 1 1 calc GR . . . .
H13F H 0.093181 0.742332 0.264985 0.075 Uiso 1 1 calc GR . . . .
C138 C 0.0548(2) 0.56239(17) 0.31402(12) 0.0400(8) Uani 1 1 d D . . . .
C139 C -0.0490(2) 0.59194(19) 0.24443(13) 0.0519(10) Uani 1 1 d D . . . .
H13G H -0.031118 0.640885 0.242886 0.062 Uiso 1 1 calc R . . . .
H13H H -0.096364 0.589790 0.261389 0.062 Uiso 1 1 calc R . . . .
C140 C -0.0785(3) 0.5630(2) 0.19676(14) 0.0646(12) Uani 1 1 d D . . . .
H14A H -0.127609 0.590299 0.179304 0.097 Uiso 1 1 calc GR . . . .
H14B H -0.096723 0.514837 0.198822 0.097 Uiso 1 1 calc GR . . . .
H14C H -0.030691 0.564837 0.180582 0.097 Uiso 1 1 calc GR . . . .
S21 S -0.34419(6) 0.41474(4) 0.14415(3) 0.0427(2) Uani 1 1 d D . . . .
S22 S -0.65698(6) 0.40870(4) 0.20696(3) 0.0403(2) Uani 1 1 d D . . . .
S23 S -0.00258(6) 0.40344(4) 0.11344(3) 0.0395(2) Uani 1 1 d D . . . .
O21 O -0.78307(16) 0.35183(12) 0.24238(9) 0.0454(6) Uani 1 1 d D . . . .
O22 O -0.85855(17) 0.58158(12) 0.16776(9) 0.0478(6) Uani 1 1 d D . . . .
O23 O -0.75620(16) 0.63211(11) 0.13695(9) 0.0468(6) Uani 1 1 d D . . . .
O24 O -0.55622(17) 0.59807(12) 0.12635(9) 0.0514(7) Uani 1 1 d D . . . .
O25 O -0.66912(16) 0.54770(11) 0.07628(8) 0.0449(6) Uani 1 1 d D . . . .
O26 O 0.15422(15) 0.35415(11) 0.11421(9) 0.0437(6) Uani 1 1 d D . . . .
O27 O 0.08564(16) 0.58227(12) 0.03135(9) 0.0461(6) Uani 1 1 d D . . . .
O28 O -0.04933(15) 0.62329(11) 0.02926(9) 0.0450(6) Uani 1 1 d D . . . .
O29 O -0.22367(16) 0.53820(12) 0.01701(9) 0.0449(6) Uani 1 1 d D . . . .
O210 O -0.19194(16) 0.59551(12) 0.08542(9) 0.0487(6) Uani 1 1 d D . . . .
N21 N -0.52130(19) 0.43767(14) 0.16422(10) 0.0416(7) Uani 1 1 d D . . . .
N22 N -0.81485(18) 0.45964(13) 0.21273(10) 0.0391(7) Uani 1 1 d D . . . .
H22 H -0.851671 0.494463 0.209656 0.047 Uiso 1 1 calc R . . . .
N23 N -0.91316(19) 0.40244(14) 0.24559(10) 0.0414(7) Uani 1 1 d D . . . .
H23 H -0.942789 0.441105 0.238636 0.050 Uiso 1 1 calc R . . . .
N24 N -0.17447(19) 0.43189(14) 0.11625(10) 0.0409(7) Uani 1 1 d D . . . .
N25 N 0.12560(18) 0.45661(14) 0.07552(10) 0.0397(7) Uani 1 1 d D . . . .
H25 H 0.146973 0.490327 0.061363 0.048 Uiso 1 1 calc R . . . .
N26 N 0.25278(18) 0.39926(13) 0.07571(10) 0.0404(7) Uani 1 1 d D . . . .
H26 H 0.260915 0.435077 0.058655 0.048 Uiso 1 1 calc R . . . .
C21 C -0.2534(2) 0.36184(17) 0.15866(12) 0.0408(8) Uani 1 1 d D . . . .
C22 C -0.2662(2) 0.30664(17) 0.18559(12) 0.0430(8) Uani 1 1 d D . . . .
H22A H -0.223524 0.272217 0.196625 0.052 Uiso 1 1 calc R . . . .
C23 C -0.3497(2) 0.30638(17) 0.19520(13) 0.0447(9) Uani 1 1 d D . . . .
H23A H -0.369693 0.271521 0.213064 0.054 Uiso 1 1 calc R . . . .
C24 C -0.3993(2) 0.36244(17) 0.17573(12) 0.0422(8) Uani 1 1 d D . . . .
C25 C -0.4842(2) 0.38155(18) 0.18193(12) 0.0417(8) Uani 1 1 d D . . . .
H25A H -0.513165 0.352126 0.199410 0.050 Uiso 1 1 calc R . . . .
C26 C -0.6002(2) 0.45743(17) 0.17284(12) 0.0400(8) Uani 1 1 d D . . . .
C27 C -0.6457(2) 0.51507(16) 0.15410(12) 0.0400(8) Uani 1 1 d D . . . .
C28 C -0.7273(2) 0.52187(16) 0.16753(12) 0.0391(8) Uani 1 1 d D . . . .
C29 C -0.7415(2) 0.46734(16) 0.19559(11) 0.0363(8) Uani 1 1 d D . . . .
C210 C -0.8340(2) 0.40010(16) 0.23460(12) 0.0395(8) Uani 1 1 d D . . . .
C211 C -0.9531(2) 0.35018(19) 0.26677(12) 0.0467(9) Uani 1 1 d D . . . .
C212 C -0.9107(3) 0.28992(18) 0.28601(14) 0.0535(10) Uani 1 1 d D . . . .
H212 H -0.852061 0.281786 0.284531 0.064 Uiso 1 1 calc R . . . .
C213 C -0.9546(3) 0.2420(2) 0.30728(16) 0.0691(13) Uani 1 1 d D . . . .
H213 H -0.925647 0.201073 0.320541 0.083 Uiso 1 1 calc R . . . .
C214 C -1.0397(4) 0.2532(3) 0.30934(17) 0.0799(15) Uani 1 1 d D . . . .
H214 H -1.069729 0.220045 0.323652 0.096 Uiso 1 1 calc R . . . .
C215 C -1.0812(3) 0.3137(3) 0.29023(16) 0.0759(14) Uani 1 1 d D . . . .
H215 H -1.139663 0.321853 0.292004 0.091 Uiso 1 1 calc R . . . .
C216 C -1.0390(3) 0.3616(2) 0.26885(14) 0.0570(10) Uani 1 1 d D . . . .
H216 H -1.068343 0.402297 0.255569 0.068 Uiso 1 1 calc R . . . .
C217 C -0.7880(2) 0.58011(17) 0.15755(12) 0.0420(8) Uani 1 1 d D . . . .
C218 C -0.8110(3) 0.69310(18) 0.12458(14) 0.0514(10) Uani 1 1 d D . . . .
H21A H -0.807676 0.722806 0.152418 0.062 Uiso 1 1 calc R . . . .
H21B H -0.872320 0.679067 0.112533 0.062 Uiso 1 1 calc R . . . .
C219 C -0.7790(3) 0.73134(19) 0.08810(14) 0.0594(11) Uani 1 1 d D . . . .
H21C H -0.787754 0.703088 0.059673 0.089 Uiso 1 1 calc GR . . . .
H21D H -0.716960 0.741323 0.099396 0.089 Uiso 1 1 calc GR . . . .
H21E H -0.811205 0.774906 0.081096 0.089 Uiso 1 1 calc GR . . . .
C220 C -0.6172(2) 0.55922(17) 0.11868(13) 0.0421(8) Uani 1 1 d D . . . .
C221 C -0.6529(3) 0.58977(19) 0.03779(14) 0.0525(10) Uani 1 1 d D . . . .
H22B H -0.633121 0.636455 0.049561 0.063 Uiso 1 1 calc R . . . .
H22C H -0.707571 0.595087 0.013647 0.063 Uiso 1 1 calc R . . . .
C222 C -0.5855(3) 0.5571(2) 0.01649(15) 0.0611(11) Uani 1 1 d D . . . .
H22D H -0.577819 0.584936 -0.010180 0.092 Uiso 1 1 calc GR . . . .
H22E H -0.604207 0.510254 0.005788 0.092 Uiso 1 1 calc GR . . . .
H22F H -0.530353 0.554566 0.039849 0.092 Uiso 1 1 calc GR . . . .
C223 C -0.1758(2) 0.37928(17) 0.14280(12) 0.0404(8) Uani 1 1 d D . . . .
H223 H -0.125210 0.351448 0.152148 0.048 Uiso 1 1 calc R . . . .
C224 C -0.1012(2) 0.45019(17) 0.10102(12) 0.0386(8) Uani 1 1 d D . . . .
C225 C -0.0974(2) 0.50718(16) 0.07436(12) 0.0379(8) Uani 1 1 d D . . . .
C226 C -0.0136(2) 0.51631(16) 0.06388(12) 0.0379(8) Uani 1 1 d D . . . .
C227 C 0.0429(2) 0.46290(16) 0.08185(12) 0.0368(8) Uani 1 1 d D . . . .
C228 C 0.1774(2) 0.39897(16) 0.09057(12) 0.0373(8) Uani 1 1 d D . . . .
C229 C 0.3196(2) 0.34923(16) 0.08424(12) 0.0384(8) Uani 1 1 d D . . . .
C230 C 0.3227(2) 0.29468(17) 0.11581(13) 0.0449(9) Uani 1 1 d D . . . .
H230 H 0.277563 0.288387 0.132008 0.054 Uiso 1 1 calc R . . . .
C231 C 0.3938(2) 0.24949(19) 0.12300(13) 0.0482(9) Uani 1 1 d D . . . .
H231 H 0.397456 0.212824 0.144951 0.058 Uiso 1 1 calc R . . . .
C232 C 0.4581(3) 0.2571(2) 0.09903(14) 0.0530(10) Uani 1 1 d D . . . .
H232 H 0.505317 0.225335 0.104054 0.064 Uiso 1 1 calc R . . . .
C233 C 0.4545(2) 0.31080(18) 0.06757(13) 0.0486(9) Uani 1 1 d D . . . .
H233 H 0.498999 0.316028 0.050864 0.058 Uiso 1 1 calc R . . . .
C234 C 0.3856(2) 0.35710(18) 0.06044(13) 0.0435(8) Uani 1 1 d D . . . .
H234 H 0.383482 0.394449 0.039140 0.052 Uiso 1 1 calc R . . . .
C235 C 0.0136(2) 0.57548(16) 0.03972(12) 0.0391(8) Uani 1 1 d D . . . .
C236 C -0.0301(2) 0.68687(16) 0.00654(13) 0.0446(9) Uani 1 1 d D . . . .
H23B H -0.016211 0.676238 -0.023932 0.053 Uiso 1 1 calc R . . . .
H23C H 0.020085 0.711184 0.026486 0.053 Uiso 1 1 calc R . . . .
C237 C -0.1103(2) 0.73073(17) -0.00032(14) 0.0476(9) Uani 1 1 d D . . . .
H23D H -0.159444 0.705714 -0.019786 0.071 Uiso 1 1 calc GR . . . .
H23E H -0.100961 0.774103 -0.015822 0.071 Uiso 1 1 calc GR . . . .
H23F H -0.122891 0.741041 0.030142 0.071 Uiso 1 1 calc GR . . . .
C238 C -0.1770(2) 0.54814(16) 0.05521(13) 0.0394(8) Uani 1 1 d D . . . .
C239 C -0.2716(3) 0.63614(19) 0.07183(14) 0.0549(11) Uani 1 1 d D . . . .
H23G H -0.291145 0.636997 0.037310 0.066 Uiso 1 1 calc R . . . .
H23H H -0.260361 0.684411 0.082949 0.066 Uiso 1 1 calc R . . . .
C240 C -0.3403(3) 0.6052(2) 0.0924(2) 0.0764(15) Uani 1 1 d D . . . .
H24A H -0.393059 0.633549 0.084089 0.115 Uiso 1 1 calc GR . . . .
H24B H -0.320203 0.603489 0.126545 0.115 Uiso 1 1 calc GR . . . .
H24C H -0.353098 0.558173 0.080242 0.115 Uiso 1 1 calc GR . . . .
O31 O -0.2552(3) 0.6213(2) 0.2415(2) 0.1322(17) Uani 1 1 d D . . . .
C31 C -0.3930(4) 0.5679(3) 0.22349(19) 0.0861(16) Uani 1 1 d D . . . .
H31A H -0.414448 0.615755 0.221058 0.129 Uiso 1 1 calc GR . . . .
H31B H -0.420717 0.541876 0.244800 0.129 Uiso 1 1 calc GR . . . .
H31C H -0.407112 0.546247 0.192499 0.129 Uiso 1 1 calc GR . . . .
C32 C -0.2990(4) 0.5679(3) 0.2415(2) 0.0832(15) Uani 1 1 d D . . . .
C33 C -0.2560(4) 0.5007(3) 0.2612(2) 0.0962(18) Uani 1 1 d D . . . .
H33A H -0.193371 0.508105 0.272403 0.144 Uiso 1 1 calc GR . . . .
H33B H -0.266196 0.465269 0.236598 0.144 Uiso 1 1 calc GR . . . .
H33C H -0.280754 0.485240 0.287169 0.144 Uiso 1 1 calc GR . . . .
O41 O 0.1926(2) 0.50156(15) 0.47088(11) 0.0854(11) Uani 1 1 d D . . . .
C41 C 0.0563(3) 0.5592(2) 0.45763(15) 0.0646(12) Uani 1 1 d D . . . .
H41A H 0.034438 0.513499 0.463965 0.097 Uiso 1 1 calc GR . . . .
H41B H 0.026555 0.574327 0.426192 0.097 Uiso 1 1 calc GR . . . .
H41C H 0.045239 0.592524 0.480759 0.097 Uiso 1 1 calc GR . . . .
C42 C 0.1516(3) 0.5548(2) 0.46061(13) 0.0555(11) Uani 1 1 d D . . . .
C43 C 0.1960(3) 0.6185(2) 0.44858(15) 0.0641(12) Uani 1 1 d D . . . .
H43A H 0.258239 0.615974 0.463104 0.096 Uiso 1 1 calc GR . . . .
H43B H 0.170972 0.659515 0.460218 0.096 Uiso 1 1 calc GR . . . .
H43C H 0.187777 0.621798 0.414539 0.096 Uiso 1 1 calc GR . . . .
O1 O 0.4625(7) 0.5263(5) 0.2732(4) 0.057(3) Uani 0.25 1 d . . P . .
H1A H 0.506030 0.546569 0.291975 0.085 Uiso 0.25 1 d G . P . .
H1B H 0.427880 0.557513 0.257655 0.085 Uiso 0.25 1 d G . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0070 '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 0.0241 0.0140 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0390 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/c9nj04722k 2020
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
C14 S11 C11 90.81(16) . . ?
C19 S12 C16 90.79(17) . . ?
C127 S13 C124 90.71(16) . . ?
C117 O13 C118 118.2(3) . . ?
C120 O15 C121 118.4(3) . . ?
C135 O18 C136 116.9(3) . . ?
C138 O110 C139 116.2(3) . . ?
C15 N11 C16 120.9(3) . . ?
C19 N12 H12 118.9 . . ?
C19 N12 C110 122.1(3) . . ?
C110 N12 H12 118.9 . . ?
C110 N13 H13 116.7 . . ?
C110 N13 C111 126.7(3) . . ?
C111 N13 H13 116.7 . . ?
C123 N14 C124 121.2(3) . . ?
C127 N15 H15 118.4 . . ?
C127 N15 C128 123.2(3) . . ?
C128 N15 H15 118.4 . . ?
C128 N16 H16 116.2 . . ?
C128 N16 C129 127.6(3) . . ?
C129 N16 H16 116.2 . . ?
C12 C11 S11 112.3(3) . . ?
C12 C11 C123 127.8(3) . . ?
C123 C11 S11 119.8(3) . . ?
C11 C12 H12A 123.8 . . ?
C11 C12 C13 112.4(3) . . ?
C13 C12 H12A 123.8 . . ?
C12 C13 H13A 123.6 . . ?
C14 C13 C12 112.8(3) . . ?
C14 C13 H13A 123.6 . . ?
C13 C14 S11 111.6(3) . . ?
C13 C14 C15 127.8(3) . . ?
C15 C14 S11 120.6(3) . . ?
N11 C15 C14 120.5(3) . . ?
N11 C15 H15A 119.8 . . ?
C14 C15 H15A 119.8 . . ?
N11 C16 S12 125.0(3) . . ?
C17 C16 S12 111.8(3) . . ?
C17 C16 N11 123.2(3) . . ?
C16 C17 C18 112.9(3) . . ?
C16 C17 C120 120.1(3) . . ?
C18 C17 C120 125.9(3) . . ?
C17 C18 C117 126.0(3) . . ?
C19 C18 C17 111.8(3) . . ?
C19 C18 C117 122.2(3) . . ?
N12 C19 S12 121.9(2) . . ?
N12 C19 C18 125.4(3) . . ?
C18 C19 S12 112.7(3) . . ?
O11 C110 N12 120.7(3) . . ?
O11 C110 N13 125.3(3) . . ?
N13 C110 N12 114.0(3) . . ?
C112 C111 N13 123.4(3) . . ?
C116 C111 N13 117.1(3) . . ?
C116 C111 C112 119.5(3) . . ?
C111 C112 H112 120.5 . . ?
C113 C112 C111 119.0(4) . . ?
C113 C112 H112 120.5 . . ?
C112 C113 H113 119.1 . . ?
C114 C113 C112 121.9(4) . . ?
C114 C113 H113 119.1 . . ?
C113 C114 H114 120.8 . . ?
C113 C114 C115 118.4(4) . . ?
C115 C114 H114 120.8 . . ?
C114 C115 H115 119.5 . . ?
C116 C115 C114 120.9(4) . . ?
C116 C115 H115 119.5 . . ?
C111 C116 H116 119.9 . . ?
C115 C116 C111 120.3(4) . . ?
C115 C116 H116 119.9 . . ?
O12 C117 O13 124.5(3) . . ?
O12 C117 C18 124.2(3) . . ?
O13 C117 C18 111.3(3) . . ?
O13 C118 H11A 110.1 . . ?
O13 C118 H11B 110.1 . . ?
O13 C118 C119 107.9(3) . . ?
H11A C118 H11B 108.4 . . ?
C119 C118 H11A 110.1 . . ?
C119 C118 H11B 110.1 . . ?
C118 C119 H11C 109.5 . . ?
C118 C119 H11D 109.5 . . ?
C118 C119 H11E 109.5 . . ?
H11C C119 H11D 109.5 . . ?
H11C C119 H11E 109.5 . . ?
H11D C119 H11E 109.5 . . ?
O14 C120 O15 126.5(4) . . ?
O14 C120 C17 120.8(3) . . ?
O15 C120 C17 112.5(3) . . ?
O15 C121 H12B 109.9 . . ?
O15 C121 H12C 109.9 . . ?
O15 C121 C122 108.8(4) . . ?
H12B C121 H12C 108.3 . . ?
C122 C121 H12B 109.9 . . ?
C122 C121 H12C 109.9 . . ?
C121 C122 H12D 109.5 . . ?
C121 C122 H12E 109.5 . . ?
C121 C122 H12F 109.5 . . ?
H12D C122 H12E 109.5 . . ?
H12D C122 H12F 109.5 . . ?
H12E C122 H12F 109.5 . . ?
N14 C123 C11 121.1(3) . . ?
N14 C123 H123 119.4 . . ?
C11 C123 H123 119.4 . . ?
N14 C124 S13 124.2(2) . . ?
C125 C124 S13 111.7(3) . . ?
C125 C124 N14 124.0(3) . . ?
C124 C125 C126 113.3(3) . . ?
C124 C125 C138 121.0(3) . . ?
C126 C125 C138 125.0(3) . . ?
C125 C126 C135 127.1(3) . . ?
C127 C126 C125 111.4(3) . . ?
C127 C126 C135 121.4(3) . . ?
N15 C127 S13 123.2(2) . . ?
N15 C127 C126 124.0(3) . . ?
C126 C127 S13 112.9(3) . . ?
O16 C128 N15 120.8(3) . . ?
O16 C128 N16 126.2(3) . . ?
N16 C128 N15 113.0(3) . . ?
C130 C129 N16 123.3(4) . . ?
C134 C129 N16 116.7(3) . . ?
C134 C129 C130 119.9(4) . . ?
C129 C130 H130 120.6 . . ?
C131 C130 C129 118.8(4) . . ?
C131 C130 H130 120.6 . . ?
C130 C131 H131 119.5 . . ?
C132 C131 C130 120.9(4) . . ?
C132 C131 H131 119.5 . . ?
C131 C132 H132 120.1 . . ?
C131 C132 C133 119.8(4) . . ?
C133 C132 H132 120.1 . . ?
C132 C133 H133 120.1 . . ?
C134 C133 C132 119.8(5) . . ?
C134 C133 H133 120.1 . . ?
C129 C134 H134 119.6 . . ?
C133 C134 C129 120.7(4) . . ?
C133 C134 H134 119.6 . . ?
O17 C135 O18 123.4(3) . . ?
O17 C135 C126 124.3(3) . . ?
O18 C135 C126 112.2(3) . . ?
O18 C136 H13B 110.3 . . ?
O18 C136 H13C 110.3 . . ?
O18 C136 C137 107.1(3) . . ?
H13B C136 H13C 108.6 . . ?
C137 C136 H13B 110.3 . . ?
C137 C136 H13C 110.3 . . ?
C136 C137 H13D 109.5 . . ?
C136 C137 H13E 109.5 . . ?
C136 C137 H13F 109.5 . . ?
H13D C137 H13E 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
O19 C138 O110 124.1(3) . . ?
O19 C138 C125 126.3(3) . . ?
O110 C138 C125 109.6(3) . . ?
O110 C139 H13G 110.4 . . ?
O110 C139 H13H 110.4 . . ?
O110 C139 C140 106.7(3) . . ?
H13G C139 H13H 108.6 . . ?
C140 C139 H13G 110.4 . . ?
C140 C139 H13H 110.4 . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14B 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C24 S21 C21 90.78(17) . . ?
C29 S22 C26 90.66(16) . . ?
C227 S23 C224 90.29(16) . . ?
C217 O23 C218 117.3(3) . . ?
C220 O25 C221 116.5(3) . . ?
C235 O28 C236 117.6(3) . . ?
C238 O210 C239 117.4(3) . . ?
C25 N21 C26 120.5(3) . . ?
C29 N22 H22 118.2 . . ?
C29 N22 C210 123.5(3) . . ?
C210 N22 H22 118.2 . . ?
C210 N23 H23 116.2 . . ?
C210 N23 C211 127.6(3) . . ?
C211 N23 H23 116.2 . . ?
C223 N24 C224 122.1(3) . . ?
C227 N25 H25 118.7 . . ?
C227 N25 C228 122.6(3) . . ?
C228 N25 H25 118.7 . . ?
C228 N26 H26 116.0 . . ?
C228 N26 C229 128.0(3) . . ?
C229 N26 H26 116.0 . . ?
C22 C21 S21 112.1(3) . . ?
C22 C21 C223 128.0(3) . . ?
C223 C21 S21 119.9(3) . . ?
C21 C22 H22A 123.6 . . ?
C21 C22 C23 112.8(3) . . ?
C23 C22 H22A 123.6 . . ?
C22 C23 H23A 123.8 . . ?
C24 C23 C22 112.5(3) . . ?
C24 C23 H23A 123.8 . . ?
C23 C24 S21 111.8(3) . . ?
C23 C24 C25 127.1(3) . . ?
C25 C24 S21 120.9(3) . . ?
N21 C25 C24 121.1(3) . . ?
N21 C25 H25A 119.4 . . ?
C24 C25 H25A 119.4 . . ?
N21 C26 S22 123.7(2) . . ?
C27 C26 S22 111.9(3) . . ?
C27 C26 N21 124.3(3) . . ?
C26 C27 C28 112.7(3) . . ?
C26 C27 C220 122.0(3) . . ?
C28 C27 C220 124.9(3) . . ?
C27 C28 C217 127.1(3) . . ?
C29 C28 C27 111.8(3) . . ?
C29 C28 C217 121.0(3) . . ?
N22 C29 S22 122.6(2) . . ?
N22 C29 C28 124.4(3) . . ?
C28 C29 S22 113.0(3) . . ?
O21 C210 N22 121.2(3) . . ?
O21 C210 N23 125.7(3) . . ?
N23 C210 N22 113.1(3) . . ?
C212 C211 N23 123.6(3) . . ?
C216 C211 N23 116.5(3) . . ?
C216 C211 C212 119.9(4) . . ?
C211 C212 H212 120.2 . . ?
C213 C212 C211 119.7(4) . . ?
C213 C212 H212 120.2 . . ?
C212 C213 H213 119.7 . . ?
C214 C213 C212 120.5(5) . . ?
C214 C213 H213 119.7 . . ?
C213 C214 H214 120.3 . . ?
C213 C214 C215 119.3(4) . . ?
C215 C214 H214 120.3 . . ?
C214 C215 H215 119.5 . . ?
C216 C215 C214 121.0(5) . . ?
C216 C215 H215 119.5 . . ?
C211 C216 H216 120.2 . . ?
C215 C216 C211 119.6(4) . . ?
C215 C216 H216 120.2 . . ?
O22 C217 O23 123.8(3) . . ?
O22 C217 C28 124.3(3) . . ?
O23 C217 C28 111.9(3) . . ?
O23 C218 H21A 110.2 . . ?
O23 C218 H21B 110.2 . . ?
O23 C218 C219 107.6(3) . . ?
H21A C218 H21B 108.5 . . ?
C219 C218 H21A 110.2 . . ?
C219 C218 H21B 110.2 . . ?
C218 C219 H21C 109.5 . . ?
C218 C219 H21D 109.5 . . ?
C218 C219 H21E 109.5 . . ?
H21C C219 H21D 109.5 . . ?
H21C C219 H21E 109.5 . . ?
H21D C219 H21E 109.5 . . ?
O24 C220 O25 124.8(3) . . ?
O24 C220 C27 125.7(3) . . ?
O25 C220 C27 109.5(3) . . ?
O25 C221 H22B 109.5 . . ?
O25 C221 H22C 109.5 . . ?
O25 C221 C222 110.9(3) . . ?
H22B C221 H22C 108.0 . . ?
C222 C221 H22B 109.5 . . ?
C222 C221 H22C 109.5 . . ?
C221 C222 H22D 109.5 . . ?
C221 C222 H22E 109.5 . . ?
C221 C222 H22F 109.5 . . ?
H22D C222 H22E 109.5 . . ?
H22D C222 H22F 109.5 . . ?
H22E C222 H22F 109.5 . . ?
N24 C223 C21 120.8(3) . . ?
N24 C223 H223 119.6 . . ?
C21 C223 H223 119.6 . . ?
N24 C224 S23 124.7(2) . . ?
C225 C224 S23 112.3(3) . . ?
C225 C224 N24 123.0(3) . . ?
C224 C225 C226 112.7(3) . . ?
C224 C225 C238 120.3(3) . . ?
C226 C225 C238 126.6(3) . . ?
C225 C226 C235 126.0(3) . . ?
C227 C226 C225 111.8(3) . . ?
C227 C226 C235 122.1(3) . . ?
N25 C227 S23 122.7(2) . . ?
N25 C227 C226 124.5(3) . . ?
C226 C227 S23 112.8(3) . . ?
O26 C228 N25 121.2(3) . . ?
O26 C228 N26 125.9(3) . . ?
N26 C228 N25 112.9(3) . . ?
C230 C229 N26 123.0(3) . . ?
C234 C229 N26 116.9(3) . . ?
C234 C229 C230 120.0(3) . . ?
C229 C230 H230 120.8 . . ?
C229 C230 C231 118.4(4) . . ?
C231 C230 H230 120.8 . . ?
C230 C231 H231 119.3 . . ?
C232 C231 C230 121.3(4) . . ?
C232 C231 H231 119.3 . . ?
C231 C232 H232 120.0 . . ?
C231 C232 C233 120.0(4) . . ?
C233 C232 H232 120.0 . . ?
C232 C233 H233 120.1 . . ?
C232 C233 C234 119.8(4) . . ?
C234 C233 H233 120.1 . . ?
C229 C234 H234 119.8 . . ?
C233 C234 C229 120.4(3) . . ?
C233 C234 H234 119.8 . . ?
O27 C235 O28 123.7(3) . . ?
O27 C235 C226 124.8(3) . . ?
O28 C235 C226 111.4(3) . . ?
O28 C236 H23B 110.5 . . ?
O28 C236 H23C 110.5 . . ?
O28 C236 C237 106.2(3) . . ?
H23B C236 H23C 108.7 . . ?
C237 C236 H23B 110.5 . . ?
C237 C236 H23C 110.5 . . ?
C236 C237 H23D 109.5 . . ?
C236 C237 H23E 109.5 . . ?
C236 C237 H23F 109.5 . . ?
H23D C237 H23E 109.5 . . ?
H23D C237 H23F 109.5 . . ?
H23E C237 H23F 109.5 . . ?
O29 C238 O210 124.3(3) . . ?
O29 C238 C225 123.5(3) . . ?
O210 C238 C225 112.2(3) . . ?
O210 C239 H23G 109.7 . . ?
O210 C239 H23H 109.7 . . ?
O210 C239 C240 109.8(3) . . ?
H23G C239 H23H 108.2 . . ?
C240 C239 H23G 109.7 . . ?
C240 C239 H23H 109.7 . . ?
C239 C240 H24A 109.5 . . ?
C239 C240 H24B 109.5 . . ?
C239 C240 H24C 109.5 . . ?
H24A C240 H24B 109.5 . . ?
H24A C240 H24C 109.5 . . ?
H24B C240 H24C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O31 C32 C31 121.3(5) . . ?
O31 C32 C33 120.7(5) . . ?
C31 C32 C33 118.0(5) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
O41 C42 C41 122.4(4) . . ?
O41 C42 C43 120.1(4) . . ?
C41 C42 C43 117.4(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H1A O1 H1B 109.4 . . ?
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
S11 C11 1.727(3) . ?
S11 C14 1.727(3) . ?
S12 C16 1.753(4) . ?
S12 C19 1.730(3) . ?
S13 C124 1.761(3) . ?
S13 C127 1.721(3) . ?
O11 C110 1.223(4) . ?
O12 C117 1.213(4) . ?
O13 C117 1.330(4) . ?
O13 C118 1.452(4) . ?
O14 C120 1.207(4) . ?
O15 C120 1.309(4) . ?
O15 C121 1.463(5) . ?
O16 C128 1.224(4) . ?
O17 C135 1.223(4) . ?
O18 C135 1.334(4) . ?
O18 C136 1.466(4) . ?
O19 C138 1.201(4) . ?
O110 C138 1.344(4) . ?
O110 C139 1.457(4) . ?
N11 C15 1.289(4) . ?
N11 C16 1.373(4) . ?
N12 H12 0.8800 . ?
N12 C19 1.378(4) . ?
N12 C110 1.389(4) . ?
N13 H13 0.8800 . ?
N13 C110 1.354(4) . ?
N13 C111 1.412(4) . ?
N14 C123 1.283(4) . ?
N14 C124 1.377(4) . ?
N15 H15 0.8800 . ?
N15 C127 1.367(4) . ?
N15 C128 1.392(4) . ?
N16 H16 0.8800 . ?
N16 C128 1.347(5) . ?
N16 C129 1.411(4) . ?
C11 C12 1.369(5) . ?
C11 C123 1.442(5) . ?
C12 H12A 0.9500 . ?
C12 C13 1.402(5) . ?
C13 H13A 0.9500 . ?
C13 C14 1.381(4) . ?
C14 C15 1.440(5) . ?
C15 H15A 0.9500 . ?
C16 C17 1.371(4) . ?
C17 C18 1.432(5) . ?
C17 C120 1.479(5) . ?
C18 C19 1.383(5) . ?
C18 C117 1.471(4) . ?
C111 C112 1.393(5) . ?
C111 C116 1.386(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.389(5) . ?
C113 H113 0.9500 . ?
C113 C114 1.375(6) . ?
C114 H114 0.9500 . ?
C114 C115 1.385(5) . ?
C115 H115 0.9500 . ?
C115 C116 1.381(5) . ?
C116 H116 0.9500 . ?
C118 H11A 0.9900 . ?
C118 H11B 0.9900 . ?
C118 C119 1.480(5) . ?
C119 H11C 0.9800 . ?
C119 H11D 0.9800 . ?
C119 H11E 0.9800 . ?
C121 H12B 0.9900 . ?
C121 H12C 0.9900 . ?
C121 C122 1.515(6) . ?
C122 H12D 0.9800 . ?
C122 H12E 0.9800 . ?
C122 H12F 0.9800 . ?
C123 H123 0.9500 . ?
C124 C125 1.366(4) . ?
C125 C126 1.427(5) . ?
C125 C138 1.492(5) . ?
C126 C127 1.395(4) . ?
C126 C135 1.463(5) . ?
C129 C130 1.401(5) . ?
C129 C134 1.384(5) . ?
C130 H130 0.9500 . ?
C130 C131 1.386(5) . ?
C131 H131 0.9500 . ?
C131 C132 1.383(6) . ?
C132 H132 0.9500 . ?
C132 C133 1.389(7) . ?
C133 H133 0.9500 . ?
C133 C134 1.374(6) . ?
C134 H134 0.9500 . ?
C136 H13B 0.9900 . ?
C136 H13C 0.9900 . ?
C136 C137 1.494(5) . ?
C137 H13D 0.9800 . ?
C137 H13E 0.9800 . ?
C137 H13F 0.9800 . ?
C139 H13G 0.9900 . ?
C139 H13H 0.9900 . ?
C139 C140 1.480(5) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
S21 C21 1.734(3) . ?
S21 C24 1.733(4) . ?
S22 C26 1.761(4) . ?
S22 C29 1.724(3) . ?
S23 C224 1.766(3) . ?
S23 C227 1.731(3) . ?
O21 C210 1.218(4) . ?
O22 C217 1.218(4) . ?
O23 C217 1.328(4) . ?
O23 C218 1.458(4) . ?
O24 C220 1.201(4) . ?
O25 C220 1.344(4) . ?
O25 C221 1.461(4) . ?
O26 C228 1.217(4) . ?
O27 C235 1.225(4) . ?
O28 C235 1.340(4) . ?
O28 C236 1.461(4) . ?
O29 C238 1.209(4) . ?
O210 C238 1.332(4) . ?
O210 C239 1.459(4) . ?
N21 C25 1.284(4) . ?
N21 C26 1.381(4) . ?
N22 H22 0.8800 . ?
N22 C29 1.372(4) . ?
N22 C210 1.383(4) . ?
N23 H23 0.8800 . ?
N23 C210 1.362(4) . ?
N23 C211 1.408(4) . ?
N24 C223 1.283(4) . ?
N24 C224 1.378(4) . ?
N25 H25 0.8800 . ?
N25 C227 1.366(4) . ?
N25 C228 1.392(4) . ?
N26 H26 0.8800 . ?
N26 C228 1.358(4) . ?
N26 C229 1.411(4) . ?
C21 C22 1.369(5) . ?
C21 C223 1.446(5) . ?
C22 H22A 0.9500 . ?
C22 C23 1.410(5) . ?
C23 H23A 0.9500 . ?
C23 C24 1.380(5) . ?
C24 C25 1.443(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.370(4) . ?
C27 C28 1.437(5) . ?
C27 C220 1.491(5) . ?
C28 C29 1.386(4) . ?
C28 C217 1.464(4) . ?
C211 C212 1.396(5) . ?
C211 C216 1.389(5) . ?
C212 H212 0.9500 . ?
C212 C213 1.387(5) . ?
C213 H213 0.9500 . ?
C213 C214 1.376(7) . ?
C214 H214 0.9500 . ?
C214 C215 1.393(7) . ?
C215 H215 0.9500 . ?
C215 C216 1.373(6) . ?
C216 H216 0.9500 . ?
C218 H21A 0.9900 . ?
C218 H21B 0.9900 . ?
C218 C219 1.481(5) . ?
C219 H21C 0.9800 . ?
C219 H21D 0.9800 . ?
C219 H21E 0.9800 . ?
C221 H22B 0.9900 . ?
C221 H22C 0.9900 . ?
C221 C222 1.491(5) . ?
C222 H22D 0.9800 . ?
C222 H22E 0.9800 . ?
C222 H22F 0.9800 . ?
C223 H223 0.9500 . ?
C224 C225 1.359(4) . ?
C225 C226 1.437(5) . ?
C225 C238 1.483(5) . ?
C226 C227 1.387(4) . ?
C226 C235 1.460(5) . ?
C229 C230 1.396(5) . ?
C229 C234 1.389(5) . ?
C230 H230 0.9500 . ?
C230 C231 1.400(5) . ?
C231 H231 0.9500 . ?
C231 C232 1.370(5) . ?
C232 H232 0.9500 . ?
C232 C233 1.382(5) . ?
C233 H233 0.9500 . ?
C233 C234 1.387(5) . ?
C234 H234 0.9500 . ?
C236 H23B 0.9900 . ?
C236 H23C 0.9900 . ?
C236 C237 1.499(5) . ?
C237 H23D 0.9800 . ?
C237 H23E 0.9800 . ?
C237 H23F 0.9800 . ?
C239 H23G 0.9900 . ?
C239 H23H 0.9900 . ?
C239 C240 1.483(6) . ?
C240 H24A 0.9800 . ?
C240 H24B 0.9800 . ?
C240 H24C 0.9800 . ?
O31 C32 1.242(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.460(7) . ?
C32 C33 1.515(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
O41 C42 1.216(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 C42 1.491(6) . ?
C42 C43 1.497(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
O1 H1A 0.8697 . ?
O1 H1B 0.8703 . ?
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
N12 H12 O12 0.88 2.15 2.771(3) 127.2 . yes
N13 H13 O41 0.88 1.96 2.837(4) 172.1 1_455 yes
N15 H15 O17 0.88 2.07 2.718(4) 129.3 . yes
N15 H15 O1 0.88 2.17 2.937(12) 145.0 . yes
N16 H16 O14 0.88 2.46 3.207(4) 143.7 1_655 yes
N16 H16 O1 0.88 2.00 2.811(11) 152.7 . yes
N22 H22 O22 0.88 2.07 2.710(3) 128.7 . yes
N23 H23 O110 0.88 2.37 3.132(4) 144.5 1_455 yes
N25 H25 O27 0.88 2.12 2.755(4) 128.9 . yes
N26 H26 O25 0.88 2.44 3.118(3) 134.2 1_655 yes
N26 H26 O29 0.88 2.22 2.917(4) 135.3 3_565 yes
O1 H1A O14 0.87 1.55 2.350(11) 152.2 1_655 yes
O1 H1B O17 0.87 2.19 2.701(12) 117.1 . 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
S11 C11 C12 C13 -0.2(4) . . . . ?
S11 C11 C123 N14 -0.6(5) . . . . ?
S11 C14 C15 N11 -2.4(5) . . . . ?
S12 C16 C17 C18 -0.1(4) . . . . ?
S12 C16 C17 C120 -168.9(3) . . . . ?
S13 C124 C125 C126 -1.0(4) . . . . ?
S13 C124 C125 C138 170.0(2) . . . . ?
N11 C16 C17 C18 178.6(3) . . . . ?
N11 C16 C17 C120 9.8(5) . . . . ?
N13 C111 C112 C113 -178.6(3) . . . . ?
N13 C111 C116 C115 179.5(3) . . . . ?
N14 C124 C125 C126 -176.5(3) . . . . ?
N14 C124 C125 C138 -5.5(5) . . . . ?
N16 C129 C130 C131 179.1(3) . . . . ?
N16 C129 C134 C133 -179.1(4) . . . . ?
C11 S11 C14 C13 0.0(3) . . . . ?
C11 S11 C14 C15 177.7(3) . . . . ?
C11 C12 C13 C14 0.3(5) . . . . ?
C12 C11 C123 N14 179.9(3) . . . . ?
C12 C13 C14 S11 -0.2(4) . . . . ?
C12 C13 C14 C15 -177.6(3) . . . . ?
C13 C14 C15 N11 174.9(3) . . . . ?
C14 S11 C11 C12 0.1(3) . . . . ?
C14 S11 C11 C123 -179.4(3) . . . . ?
C15 N11 C16 S12 3.7(5) . . . . ?
C15 N11 C16 C17 -174.9(3) . . . . ?
C16 S12 C19 N12 179.1(3) . . . . ?
C16 S12 C19 C18 -0.9(3) . . . . ?
C16 N11 C15 C14 -176.7(3) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C16 C17 C18 C117 177.3(3) . . . . ?
C16 C17 C120 O14 92.5(5) . . . . ?
C16 C17 C120 O15 -84.5(4) . . . . ?
C17 C18 C19 S12 1.0(4) . . . . ?
C17 C18 C19 N12 -179.0(3) . . . . ?
C17 C18 C117 O12 177.3(3) . . . . ?
C17 C18 C117 O13 -3.1(5) . . . . ?
C18 C17 C120 O14 -74.7(5) . . . . ?
C18 C17 C120 O15 108.2(4) . . . . ?
C19 S12 C16 N11 -178.2(3) . . . . ?
C19 S12 C16 C17 0.5(3) . . . . ?
C19 N12 C110 O11 5.2(5) . . . . ?
C19 N12 C110 N13 -173.7(3) . . . . ?
C19 C18 C117 O12 -5.1(5) . . . . ?
C19 C18 C117 O13 174.5(3) . . . . ?
C110 N12 C19 S12 -5.4(4) . . . . ?
C110 N12 C19 C18 174.5(3) . . . . ?
C110 N13 C111 C112 7.1(6) . . . . ?
C110 N13 C111 C116 -172.4(3) . . . . ?
C111 N13 C110 O11 -4.8(6) . . . . ?
C111 N13 C110 N12 174.0(3) . . . . ?
C111 C112 C113 C114 -1.1(6) . . . . ?
C112 C111 C116 C115 0.0(6) . . . . ?
C112 C113 C114 C115 0.4(6) . . . . ?
C113 C114 C115 C116 0.5(6) . . . . ?
C114 C115 C116 C111 -0.7(6) . . . . ?
C116 C111 C112 C113 0.9(5) . . . . ?
C117 O13 C118 C119 -160.1(3) . . . . ?
C117 C18 C19 S12 -177.0(2) . . . . ?
C117 C18 C19 N12 3.1(5) . . . . ?
C118 O13 C117 O12 1.3(5) . . . . ?
C118 O13 C117 C18 -178.3(3) . . . . ?
C120 O15 C121 C122 -101.7(5) . . . . ?
C120 C17 C18 C19 167.5(3) . . . . ?
C120 C17 C18 C117 -14.7(5) . . . . ?
C121 O15 C120 O14 -1.6(6) . . . . ?
C121 O15 C120 C17 175.3(3) . . . . ?
C123 N14 C124 S13 2.0(5) . . . . ?
C123 N14 C124 C125 176.9(3) . . . . ?
C123 C11 C12 C13 179.3(3) . . . . ?
C124 S13 C127 N15 179.9(3) . . . . ?
C124 S13 C127 C126 0.5(3) . . . . ?
C124 N14 C123 C11 178.1(3) . . . . ?
C124 C125 C126 C127 1.3(4) . . . . ?
C124 C125 C126 C135 -175.8(3) . . . . ?
C124 C125 C138 O19 76.7(5) . . . . ?
C124 C125 C138 O110 -102.3(4) . . . . ?
C125 C126 C127 S13 -1.1(4) . . . . ?
C125 C126 C127 N15 179.5(3) . . . . ?
C125 C126 C135 O17 -176.0(3) . . . . ?
C125 C126 C135 O18 5.0(5) . . . . ?
C126 C125 C138 O19 -113.4(4) . . . . ?
C126 C125 C138 O110 67.6(4) . . . . ?
C127 S13 C124 N14 175.8(3) . . . . ?
C127 S13 C124 C125 0.3(3) . . . . ?
C127 N15 C128 O16 -2.8(5) . . . . ?
C127 N15 C128 N16 176.8(3) . . . . ?
C127 C126 C135 O17 7.2(5) . . . . ?
C127 C126 C135 O18 -171.9(3) . . . . ?
C128 N15 C127 S13 8.4(4) . . . . ?
C128 N15 C127 C126 -172.3(3) . . . . ?
C128 N16 C129 C130 -9.1(6) . . . . ?
C128 N16 C129 C134 171.9(4) . . . . ?
C129 N16 C128 O16 4.7(6) . . . . ?
C129 N16 C128 N15 -174.9(3) . . . . ?
C129 C130 C131 C132 0.1(6) . . . . ?
C130 C129 C134 C133 1.9(6) . . . . ?
C130 C131 C132 C133 1.8(6) . . . . ?
C131 C132 C133 C134 -1.9(7) . . . . ?
C132 C133 C134 C129 0.0(6) . . . . ?
C134 C129 C130 C131 -1.9(5) . . . . ?
C135 O18 C136 C137 154.7(3) . . . . ?
C135 C126 C127 S13 176.2(3) . . . . ?
C135 C126 C127 N15 -3.1(5) . . . . ?
C136 O18 C135 O17 1.1(5) . . . . ?
C136 O18 C135 C126 -179.9(3) . . . . ?
C138 O110 C139 C140 -172.3(3) . . . . ?
C138 C125 C126 C127 -169.2(3) . . . . ?
C138 C125 C126 C135 13.6(5) . . . . ?
C139 O110 C138 O19 4.0(5) . . . . ?
C139 O110 C138 C125 -176.9(3) . . . . ?
S21 C21 C22 C23 -0.3(4) . . . . ?
S21 C21 C223 N24 -3.2(5) . . . . ?
S21 C24 C25 N21 0.1(5) . . . . ?
S22 C26 C27 C28 0.9(4) . . . . ?
S22 C26 C27 C220 -171.4(3) . . . . ?
S23 C224 C225 C226 -1.5(4) . . . . ?
S23 C224 C225 C238 172.2(2) . . . . ?
N21 C26 C27 C28 177.8(3) . . . . ?
N21 C26 C27 C220 5.5(5) . . . . ?
N23 C211 C212 C213 178.3(4) . . . . ?
N23 C211 C216 C215 -178.2(4) . . . . ?
N24 C224 C225 C226 178.5(3) . . . . ?
N24 C224 C225 C238 -7.8(5) . . . . ?
N26 C229 C230 C231 -177.5(3) . . . . ?
N26 C229 C234 C233 178.8(3) . . . . ?
C21 S21 C24 C23 -1.5(3) . . . . ?
C21 S21 C24 C25 174.6(3) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C22 C21 C223 N24 177.7(3) . . . . ?
C22 C23 C24 S21 1.6(4) . . . . ?
C22 C23 C24 C25 -174.2(3) . . . . ?
C23 C24 C25 N21 175.5(3) . . . . ?
C24 S21 C21 C22 1.0(3) . . . . ?
C24 S21 C21 C223 -178.3(3) . . . . ?
C25 N21 C26 S22 -1.1(5) . . . . ?
C25 N21 C26 C27 -177.6(3) . . . . ?
C26 S22 C29 N22 179.2(3) . . . . ?
C26 S22 C29 C28 -0.5(3) . . . . ?
C26 N21 C25 C24 -176.0(3) . . . . ?
C26 C27 C28 C29 -1.3(4) . . . . ?
C26 C27 C28 C217 173.9(3) . . . . ?
C26 C27 C220 O24 -72.9(5) . . . . ?
C26 C27 C220 O25 105.6(4) . . . . ?
C27 C28 C29 S22 1.2(4) . . . . ?
C27 C28 C29 N22 -178.6(3) . . . . ?
C27 C28 C217 O22 176.1(3) . . . . ?
C27 C28 C217 O23 -5.4(5) . . . . ?
C28 C27 C220 O24 115.7(4) . . . . ?
C28 C27 C220 O25 -65.8(4) . . . . ?
C29 S22 C26 N21 -177.2(3) . . . . ?
C29 S22 C26 C27 -0.2(3) . . . . ?
C29 N22 C210 O21 4.5(5) . . . . ?
C29 N22 C210 N23 -175.4(3) . . . . ?
C29 C28 C217 O22 -9.1(5) . . . . ?
C29 C28 C217 O23 169.4(3) . . . . ?
C210 N22 C29 S22 -9.9(4) . . . . ?
C210 N22 C29 C28 169.8(3) . . . . ?
C210 N23 C211 C212 9.4(6) . . . . ?
C210 N23 C211 C216 -171.9(3) . . . . ?
C211 N23 C210 O21 -1.6(6) . . . . ?
C211 N23 C210 N22 178.2(3) . . . . ?
C211 C212 C213 C214 0.4(6) . . . . ?
C212 C211 C216 C215 0.6(6) . . . . ?
C212 C213 C214 C215 -0.6(7) . . . . ?
C213 C214 C215 C216 0.9(7) . . . . ?
C214 C215 C216 C211 -0.9(7) . . . . ?
C216 C211 C212 C213 -0.3(6) . . . . ?
C217 O23 C218 C219 -159.7(3) . . . . ?
C217 C28 C29 S22 -174.4(3) . . . . ?
C217 C28 C29 N22 5.9(5) . . . . ?
C218 O23 C217 O22 -2.3(5) . . . . ?
C218 O23 C217 C28 179.2(3) . . . . ?
C220 O25 C221 C222 87.0(4) . . . . ?
C220 C27 C28 C29 170.7(3) . . . . ?
C220 C27 C28 C217 -14.1(5) . . . . ?
C221 O25 C220 O24 -4.7(5) . . . . ?
C221 O25 C220 C27 176.8(3) . . . . ?
C223 N24 C224 S23 2.6(5) . . . . ?
C223 N24 C224 C225 -177.4(3) . . . . ?
C223 C21 C22 C23 178.9(3) . . . . ?
C224 S23 C227 N25 -178.2(3) . . . . ?
C224 S23 C227 C226 1.4(3) . . . . ?
C224 N24 C223 C21 179.3(3) . . . . ?
C224 C225 C226 C227 2.6(4) . . . . ?
C224 C225 C226 C235 -174.1(3) . . . . ?
C224 C225 C238 O29 -92.3(4) . . . . ?
C224 C225 C238 O210 86.0(4) . . . . ?
C225 C226 C227 S23 -2.5(4) . . . . ?
C225 C226 C227 N25 177.1(3) . . . . ?
C225 C226 C235 O27 179.7(3) . . . . ?
C225 C226 C235 O28 2.0(5) . . . . ?
C226 C225 C238 O29 80.4(5) . . . . ?
C226 C225 C238 O210 -101.3(4) . . . . ?
C227 S23 C224 N24 -180.0(3) . . . . ?
C227 S23 C224 C225 0.1(3) . . . . ?
C227 N25 C228 O26 -7.1(5) . . . . ?
C227 N25 C228 N26 172.3(3) . . . . ?
C227 C226 C235 O27 3.3(5) . . . . ?
C227 C226 C235 O28 -174.4(3) . . . . ?
C228 N25 C227 S23 5.5(4) . . . . ?
C228 N25 C227 C226 -174.0(3) . . . . ?
C228 N26 C229 C230 -9.3(5) . . . . ?
C228 N26 C229 C234 172.4(3) . . . . ?
C229 N26 C228 O26 -0.3(6) . . . . ?
C229 N26 C228 N25 -179.7(3) . . . . ?
C229 C230 C231 C232 -1.6(5) . . . . ?
C230 C229 C234 C233 0.4(5) . . . . ?
C230 C231 C232 C233 1.1(6) . . . . ?
C231 C232 C233 C234 0.2(5) . . . . ?
C232 C233 C234 C229 -0.9(5) . . . . ?
C234 C229 C230 C231 0.8(5) . . . . ?
C235 O28 C236 C237 -179.2(3) . . . . ?
C235 C226 C227 S23 174.3(3) . . . . ?
C235 C226 C227 N25 -6.0(5) . . . . ?
C236 O28 C235 O27 0.0(5) . . . . ?
C236 O28 C235 C226 177.7(3) . . . . ?
C238 O210 C239 C240 96.7(4) . . . . ?
C238 C225 C226 C227 -170.6(3) . . . . ?
C238 C225 C226 C235 12.7(5) . . . . ?
C239 O210 C238 O29 2.2(5) . . . . ?
C239 O210 C238 C225 -176.1(3) . . . . ?
