#------------------------------------------------------------------------------
#$Date: 2020-06-03 02:18:13 +0300 (Wed, 03 Jun 2020) $
#$Revision: 252552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/84/4038453.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_4038453
loop_
_publ_author_name
'Sulfikarali, Thondikkal'
'Ajay, Jayaprakash'
'Suresh, Cherumuttathu H.'
'Bijina, Padinjare Veetil'
'Gokulnath, Sabapathi'
_publ_section_title
;
 Synthesis, Structure and Optical Properties of Di-m-benzihexaphyrins
 (1.1.0.0.0.0) and Di-m-benziheptaphyrins (1.0.1.0.0.0.0): Blackening of
 m-Phenylene Linked Dicarbaporphyrinoids by Simple p-Expansion.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c00754
_journal_year                    2020
_chemical_formula_moiety         'C48 H39 N3 S, C H4 O '
_chemical_formula_sum            'C49 H43 N3 O S'
_chemical_formula_weight         721.92
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.369(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.926(3)
_cell_length_b                   14.889(3)
_cell_length_c                   18.825(3)
_cell_measurement_reflns_used    2737
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19.05
_cell_measurement_theta_min      2.57
_cell_volume                     3886.1(13)
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics    'ORTEP3- 2014.1(Farrugia, 1997) '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker KAPPA APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.1633
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            50203
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.086
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.970
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      1.235
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.085
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details
;
 Flack x determined using 2470 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.32(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     941
_refine_ls_number_reflns         15264
_refine_ls_number_restraints     625
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.1641
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.2029
_reflns_Friedel_coverage         0.921
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7995
_reflns_number_total             15264
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c00754_si_001.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        3886.2(12)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4038453
_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.
;
_shelx_estimated_absorpt_t_min   0.970
_shelx_estimated_absorpt_t_max   0.989
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
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
C1A C 0.8738(7) 0.6995(7) 0.9207(5) 0.039(2) Uani 1 1 d . U . . .
C2A C 0.9651(7) 0.7342(7) 0.9171(5) 0.047(3) Uani 1 1 d . U . . .
H2A H 1.023297 0.711128 0.940568 0.056 Uiso 1 1 calc R U . . .
C3A C 0.9562(7) 0.8107(7) 0.8720(5) 0.048(3) Uani 1 1 d . U . . .
H3A H 1.007080 0.849076 0.860587 0.058 Uiso 1 1 calc R U . . .
C4A C 0.8594(7) 0.8191(6) 0.8478(5) 0.038(2) Uani 1 1 d . U . . .
C5A C 0.8073(7) 0.8857(7) 0.8023(5) 0.038(2) Uani 1 1 d . U . . .
C6A C 0.8570(8) 0.9473(7) 0.7625(5) 0.055(3) Uani 1 1 d . U . . .
H6A H 0.925309 0.944748 0.764086 0.066 Uiso 1 1 calc R U . . .
C7A C 0.8069(8) 1.0115(8) 0.7212(5) 0.060(3) Uani 1 1 d . U . . .
H7A H 0.841761 1.053917 0.695966 0.072 Uiso 1 1 calc R U . . .
C8A C 0.7082(7) 1.0156(7) 0.7156(5) 0.046(3) Uani 1 1 d . U . . .
H8A H 0.675159 1.060768 0.687231 0.055 Uiso 1 1 calc R U . . .
C9A C 0.6568(7) 0.9532(6) 0.7516(5) 0.036(2) Uani 1 1 d . U . . .
C10A C 0.7077(7) 0.8907(6) 0.7955(4) 0.036(2) Uani 1 1 d . U . . .
H10A H 0.672534 0.849866 0.821911 0.043 Uiso 1 1 calc R U . . .
C11A C 0.5521(7) 0.9489(6) 0.7386(4) 0.031(2) Uani 1 1 d . U . . .
C12A C 0.4961(7) 0.9902(6) 0.6774(5) 0.043(2) Uani 1 1 d . U . . .
H12A H 0.519318 1.030564 0.643862 0.052 Uiso 1 1 calc R U . . .
C13A C 0.4062(7) 0.9600(6) 0.6783(5) 0.039(2) Uani 1 1 d . U . . .
H13A H 0.353253 0.974217 0.644600 0.047 Uiso 1 1 calc R U . . .
C14A C 0.4035(7) 0.9016(6) 0.7395(4) 0.031(2) Uani 1 1 d . U . . .
C15A C 0.3267(6) 0.8526(5) 0.7568(4) 0.0253(19) Uani 1 1 d . U . . .
C16A C 0.2412(3) 0.8492(4) 0.7018(2) 0.027(2) Uani 1 1 d G U . . .
C17A C 0.1656(4) 0.9101(3) 0.7012(3) 0.032(2) Uani 1 1 d G U . . .
C18A C 0.0882(3) 0.9040(3) 0.6491(3) 0.037(2) Uani 1 1 d G U . . .
H18A H 0.036451 0.945670 0.648710 0.045 Uiso 1 1 calc R U . . .
C19A C 0.0864(3) 0.8369(4) 0.5977(3) 0.038(2) Uani 1 1 d G U . . .
C20A C 0.1621(4) 0.7759(3) 0.5983(2) 0.034(2) Uani 1 1 d G U . . .
H20A H 0.160900 0.730073 0.563124 0.040 Uiso 1 1 calc R U . . .
C21A C 0.2395(3) 0.7821(3) 0.6503(3) 0.030(2) Uani 1 1 d G U . . .
C22A C 0.1671(7) 0.9857(7) 0.7560(5) 0.049(3) Uani 1 1 d . U . . .
H22A H 0.149963 0.961647 0.801583 0.074 Uiso 1 1 calc R U . . .
H22B H 0.120544 1.032112 0.739122 0.074 Uiso 1 1 calc R U . . .
H22C H 0.231901 1.011947 0.762510 0.074 Uiso 1 1 calc R U . . .
C23A C 0.0029(7) 0.8290(7) 0.5404(5) 0.053(3) Uani 1 1 d . U . . .
H23A H -0.052442 0.862812 0.554925 0.079 Uiso 1 1 calc R U . . .
H23B H -0.014928 0.765698 0.533783 0.079 Uiso 1 1 calc R U . . .
H23C H 0.021934 0.853484 0.495485 0.079 Uiso 1 1 calc R U . . .
C24A C 0.3206(7) 0.7149(6) 0.6510(5) 0.041(2) Uani 1 1 d . U . . .
H24A H 0.300818 0.664644 0.619266 0.061 Uiso 1 1 calc R U . . .
H24B H 0.336146 0.692403 0.699609 0.061 Uiso 1 1 calc R U . . .
H24C H 0.377623 0.743909 0.634405 0.061 Uiso 1 1 calc R U . . .
C25A C 0.3204(6) 0.7945(5) 0.8177(4) 0.027(2) Uani 1 1 d . U . . .
C26A C 0.2345(6) 0.7547(6) 0.8333(4) 0.032(2) Uani 1 1 d . U . . .
H26A H 0.175432 0.761716 0.804165 0.038 Uiso 1 1 calc R U . . .
C27A C 0.2431(6) 0.7034(6) 0.8955(5) 0.035(2) Uani 1 1 d . U . . .
H27A H 0.189916 0.674748 0.914211 0.043 Uiso 1 1 calc R U . . .
C28A C 0.3358(6) 0.6984(6) 0.9271(4) 0.030(2) Uani 1 1 d . U . . .
C29A C 0.3605(6) 0.6481(6) 0.9937(4) 0.030(2) Uani 1 1 d . U . . .
C30A C 0.2775(3) 0.6360(4) 1.0382(3) 0.030(2) Uani 1 1 d G U . . .
C31A C 0.2473(4) 0.7094(3) 1.0760(3) 0.036(2) Uani 1 1 d G U . . .
C32A C 0.1654(4) 0.7029(3) 1.1125(3) 0.042(2) Uani 1 1 d G U . . .
H32A H 0.144748 0.753046 1.138318 0.050 Uiso 1 1 calc R U . . .
C33A C 0.1137(3) 0.6230(4) 1.1114(3) 0.040(2) Uani 1 1 d G U . . .
C34A C 0.1439(4) 0.5495(3) 1.0737(3) 0.043(2) Uani 1 1 d G U . . .
H34A H 0.108521 0.494930 1.072861 0.052 Uiso 1 1 calc R U . . .
C35A C 0.2258(4) 0.5560(3) 1.0371(3) 0.032(2) Uani 1 1 d G U . . .
C36A C 0.3057(7) 0.7960(6) 1.0809(5) 0.051(3) Uani 1 1 d . U . . .
H36A H 0.268119 0.843514 1.101443 0.077 Uiso 1 1 calc R U . . .
H36B H 0.320785 0.813985 1.033138 0.077 Uiso 1 1 calc R U . . .
H36C H 0.365801 0.786403 1.111432 0.077 Uiso 1 1 calc R U . . .
C37A C 0.0218(7) 0.6199(8) 1.1496(6) 0.061(3) Uani 1 1 d . U . . .
H37A H 0.032805 0.650959 1.195517 0.092 Uiso 1 1 calc R U . . .
H37B H 0.004294 0.557224 1.157635 0.092 Uiso 1 1 calc R U . . .
H37C H -0.030642 0.649553 1.120117 0.092 Uiso 1 1 calc R U . . .
C38A C 0.2604(8) 0.4722(7) 1.0014(5) 0.049(3) Uani 1 1 d . U . . .
H38A H 0.275695 0.486967 0.952994 0.073 Uiso 1 1 calc R U . . .
H38B H 0.209571 0.426507 0.999095 0.073 Uiso 1 1 calc R U . . .
H38C H 0.318225 0.449077 1.029066 0.073 Uiso 1 1 calc R U . . .
C39A C 0.4476(7) 0.6127(6) 1.0172(4) 0.035(2) Uani 1 1 d . U . . .
C40A C 0.4634(7) 0.5586(6) 1.0826(4) 0.035(2) Uani 1 1 d . U . . .
H40A H 0.418285 0.546913 1.116346 0.042 Uiso 1 1 calc R U . . .
C41A C 0.5536(7) 0.5294(6) 1.0848(5) 0.036(2) Uani 1 1 d . U . . .
H41A H 0.585152 0.490627 1.119606 0.043 Uiso 1 1 calc R U . . .
C42A C 0.5949(7) 0.5681(6) 1.0238(5) 0.034(2) Uani 1 1 d . U . . .
C43A C 0.6973(7) 0.5600(6) 1.0103(4) 0.035(2) Uani 1 1 d . U . . .
C44A C 0.7556(7) 0.4859(6) 1.0343(5) 0.043(2) Uani 1 1 d . U . . .
H44A H 0.729300 0.438210 1.059778 0.052 Uiso 1 1 calc R U . . .
C45A C 0.8506(8) 0.4842(8) 1.0200(6) 0.054(3) Uani 1 1 d . U . . .
H45A H 0.890174 0.434886 1.036111 0.064 Uiso 1 1 calc R U . . .
C46A C 0.8886(8) 0.5514(8) 0.9835(5) 0.050(3) Uani 1 1 d . U . . .
H46A H 0.953849 0.546883 0.973000 0.060 Uiso 1 1 calc R U . . .
C47A C 0.8359(7) 0.6269(7) 0.9606(4) 0.037(2) Uani 1 1 d . U . . .
C48A C 0.7392(6) 0.6292(6) 0.9755(4) 0.032(2) Uani 1 1 d . U . . .
H48A H 0.701190 0.680204 0.961182 0.039 Uiso 1 1 calc R U . . .
N1A N 0.8117(5) 0.7518(5) 0.8775(4) 0.0342(18) Uani 1 1 d . . . . .
H1A H 0.749125 0.742777 0.870154 0.041 Uiso 1 1 calc R U . . .
N2A N 0.4974(5) 0.8966(5) 0.7757(4) 0.0300(18) Uani 1 1 d . . . . .
N3A N 0.5332(5) 0.6158(5) 0.9832(4) 0.0294(18) Uani 1 1 d . . . . .
S1A S 0.41323(16) 0.76284(15) 0.88138(11) 0.0316(5) Uani 1 1 d . . . . .
C1B C 0.8687(6) 0.1766(6) 0.5960(4) 0.030(2) Uani 1 1 d . U . . .
C2B C 0.9631(7) 0.1830(6) 0.6261(5) 0.038(2) Uani 1 1 d . U . . .
H2B H 1.014618 0.144700 0.615813 0.046 Uiso 1 1 calc R U . . .
C3B C 0.9703(6) 0.2548(6) 0.6740(5) 0.037(2) Uani 1 1 d . U . . .
H3B H 1.026564 0.273022 0.702813 0.044 Uiso 1 1 calc R U . . .
C4B C 0.8804(6) 0.2944(6) 0.6716(4) 0.029(2) Uani 1 1 d . U . . .
C5B C 0.8392(6) 0.3662(6) 0.7132(4) 0.030(2) Uani 1 1 d . U . . .
C6B C 0.8964(6) 0.4356(6) 0.7462(5) 0.035(2) Uani 1 1 d . U . . .
H6B H 0.963320 0.438348 0.740343 0.042 Uiso 1 1 calc R U . . .
C7B C 0.8554(6) 0.4991(6) 0.7870(5) 0.035(2) Uani 1 1 d . U . . .
H7B H 0.894448 0.545006 0.809709 0.042 Uiso 1 1 calc R U . . .
C8B C 0.7577(6) 0.4966(6) 0.7951(5) 0.034(2) Uani 1 1 d . U . . .
H8B H 0.730087 0.540854 0.823260 0.041 Uiso 1 1 calc R U . . .
C9B C 0.6995(6) 0.4295(5) 0.7621(4) 0.0247(19) Uani 1 1 d . U . . .
C10B C 0.7423(6) 0.3644(5) 0.7238(4) 0.027(2) Uani 1 1 d . U . . .
H10B H 0.703798 0.316407 0.703889 0.033 Uiso 1 1 calc R U . . .
C11B C 0.5974(6) 0.4223(5) 0.7738(4) 0.0234(19) Uani 1 1 d . U . . .
C12B C 0.5551(7) 0.4595(6) 0.8359(5) 0.031(2) Uani 1 1 d . U . . .
H12B H 0.586459 0.495281 0.872844 0.038 Uiso 1 1 calc R U . . .
C13B C 0.4622(6) 0.4322(6) 0.8296(5) 0.031(2) Uani 1 1 d . U . . .
H13B H 0.415446 0.444062 0.862053 0.037 Uiso 1 1 calc R U . . .
C14B C 0.4474(6) 0.3813(6) 0.7640(4) 0.0243(19) Uani 1 1 d . U . . .
C15B C 0.3613(6) 0.3441(5) 0.7382(4) 0.0256(19) Uani 1 1 d . U . . .
C16B C 0.2777(3) 0.3546(3) 0.7826(3) 0.0255(19) Uani 1 1 d G U . . .
C17B C 0.2236(4) 0.4330(3) 0.7826(3) 0.033(2) Uani 1 1 d G U . . .
C18B C 0.1467(4) 0.4390(3) 0.8244(3) 0.030(2) Uani 1 1 d G U . . .
H18B H 0.109672 0.492559 0.824456 0.036 Uiso 1 1 calc R U . . .
C19B C 0.1239(3) 0.3664(4) 0.8662(3) 0.036(2) Uani 1 1 d G U . . .
C20B C 0.1780(4) 0.2880(3) 0.8662(3) 0.035(2) Uani 1 1 d G U . . .
H20B H 0.162464 0.238449 0.894793 0.042 Uiso 1 1 calc R U . . .
C21B C 0.2549(4) 0.2821(3) 0.8244(3) 0.0272(19) Uani 1 1 d G U . . .
C22B C 0.2494(7) 0.5149(6) 0.7407(5) 0.041(2) Uani 1 1 d . U . . .
H22D H 0.205408 0.564258 0.749472 0.062 Uiso 1 1 calc R U . . .
H22E H 0.243514 0.500539 0.689664 0.062 Uiso 1 1 calc R U . . .
H22F H 0.315818 0.532975 0.755766 0.062 Uiso 1 1 calc R U . . .
C23B C 0.0402(6) 0.3735(7) 0.9120(5) 0.047(3) Uani 1 1 d . U . . .
H23D H 0.024976 0.313839 0.929773 0.071 Uiso 1 1 calc R U . . .
H23E H -0.016279 0.397766 0.883360 0.071 Uiso 1 1 calc R U . . .
H23F H 0.057871 0.413589 0.952428 0.071 Uiso 1 1 calc R U . . .
C24B C 0.3136(7) 0.1967(6) 0.8273(5) 0.046(3) Uani 1 1 d . U . . .
H24D H 0.281166 0.150766 0.853631 0.069 Uiso 1 1 calc R U . . .
H24E H 0.377768 0.208492 0.851372 0.069 Uiso 1 1 calc R U . . .
H24F H 0.319791 0.175536 0.778627 0.069 Uiso 1 1 calc R U . . .
C25B C 0.3398(6) 0.2942(6) 0.6725(4) 0.0256(19) Uani 1 1 d . U . . .
C26B C 0.2445(6) 0.2804(6) 0.6428(4) 0.030(2) Uani 1 1 d . U . . .
H26B H 0.189715 0.301556 0.664305 0.035 Uiso 1 1 calc R U . . .
C27B C 0.2380(6) 0.2330(5) 0.5792(4) 0.029(2) Uani 1 1 d . U . . .
H27B H 0.178472 0.220388 0.552191 0.034 Uiso 1 1 calc R U . . .
C28B C 0.3268(6) 0.2056(5) 0.5584(4) 0.0251(19) Uani 1 1 d . U . . .
C29B C 0.3361(6) 0.1544(6) 0.4941(4) 0.028(2) Uani 1 1 d . U . . .
C30B C 0.2475(3) 0.1537(4) 0.4425(3) 0.028(2) Uani 1 1 d G U . . .
C31B C 0.1814(4) 0.0836(3) 0.4419(3) 0.035(2) Uani 1 1 d G U . . .
C32B C 0.1001(4) 0.0840(3) 0.3931(3) 0.037(2) Uani 1 1 d G U . . .
H32B H 0.054928 0.036125 0.392708 0.045 Uiso 1 1 calc R U . . .
C33B C 0.0849(3) 0.1543(4) 0.3448(3) 0.039(2) Uani 1 1 d G U . . .
C34B C 0.1510(4) 0.2244(3) 0.3454(3) 0.041(2) Uani 1 1 d G U . . .
H34B H 0.140581 0.272454 0.312416 0.049 Uiso 1 1 calc R U . . .
C35B C 0.2323(4) 0.2240(3) 0.3942(3) 0.033(2) Uani 1 1 d G U . . .
C36B C 0.1960(8) 0.0037(7) 0.4916(5) 0.051(3) Uani 1 1 d . U . . .
H36D H 0.133160 -0.019552 0.502262 0.077 Uiso 1 1 calc R U . . .
H36E H 0.233042 0.022352 0.535948 0.077 Uiso 1 1 calc R U . . .
H36F H 0.231369 -0.043321 0.468545 0.077 Uiso 1 1 calc R U . . .
C37B C -0.0055(7) 0.1550(7) 0.2910(5) 0.055(3) Uani 1 1 d . U . . .
H37D H -0.058668 0.184479 0.312443 0.083 Uiso 1 1 calc R U . . .
H37E H -0.023812 0.093108 0.278180 0.083 Uiso 1 1 calc R U . . .
H37F H 0.008461 0.187808 0.247985 0.083 Uiso 1 1 calc R U . . .
C38B C 0.3021(7) 0.3020(6) 0.3951(5) 0.047(3) Uani 1 1 d . U . . .
H38D H 0.364920 0.280487 0.382703 0.071 Uiso 1 1 calc R U . . .
H38E H 0.309457 0.328761 0.442898 0.071 Uiso 1 1 calc R U . . .
H38F H 0.277234 0.347283 0.360361 0.071 Uiso 1 1 calc R U . . .
C39B C 0.4162(6) 0.1101(6) 0.4756(4) 0.028(2) Uani 1 1 d . U . . .
C40B C 0.4212(7) 0.0581(6) 0.4102(4) 0.032(2) Uani 1 1 d . U . . .
H40B H 0.369582 0.047123 0.374538 0.038 Uiso 1 1 calc R U . . .
C41B C 0.5100(6) 0.0294(6) 0.4099(4) 0.030(2) Uani 1 1 d . U . . .
H41B H 0.535059 -0.006258 0.374062 0.036 Uiso 1 1 calc R U . . .
C42B C 0.5628(6) 0.0622(5) 0.4743(4) 0.028(2) Uani 1 1 d . U . . .
C43B C 0.6670(6) 0.0523(5) 0.4913(4) 0.0261(19) Uani 1 1 d . U . . .
C44B C 0.7182(7) -0.0125(6) 0.4578(5) 0.040(2) Uani 1 1 d . U . . .
H44B H 0.684704 -0.055318 0.427358 0.048 Uiso 1 1 calc R U . . .
C45B C 0.8163(7) -0.0152(7) 0.4683(5) 0.045(2) Uani 1 1 d . U . . .
H45B H 0.850864 -0.060286 0.445694 0.053 Uiso 1 1 calc R U . . .
C46B C 0.8661(7) 0.0480(6) 0.5123(5) 0.041(2) Uani 1 1 d . U . . .
H46B H 0.934617 0.046830 0.517621 0.050 Uiso 1 1 calc R U . . .
C47B C 0.8178(6) 0.1124(6) 0.5482(4) 0.028(2) Uani 1 1 d . U . . .
C48B C 0.7170(6) 0.1134(6) 0.5368(4) 0.029(2) Uani 1 1 d . U . . .
H48B H 0.681847 0.156898 0.560742 0.035 Uiso 1 1 calc R U . . .
N1B N 0.8206(5) 0.2467(5) 0.6245(4) 0.0311(17) Uani 1 1 d . . . . .
H1B H 0.759206 0.259013 0.613643 0.037 Uiso 1 1 calc R U . . .
N2B N 0.5331(5) 0.3768(4) 0.7302(4) 0.0258(17) Uani 1 1 d . . . . .
N3B N 0.5075(5) 0.1101(5) 0.5136(4) 0.0275(17) Uani 1 1 d . . . . .
S1B S 0.41950(15) 0.24349(14) 0.61969(11) 0.0280(5) Uani 1 1 d . . . . .
C1 C 0.5893(8) 0.3370(7) 0.5051(5) 0.048(3) Uani 1 1 d . . . . .
H1C H 0.561907 0.397329 0.498068 0.073 Uiso 1 1 calc R U . . .
H1D H 0.537871 0.292209 0.497243 0.073 Uiso 1 1 calc R U . . .
H1E H 0.637510 0.326982 0.471201 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5797(7) 0.6762(7) 0.7644(5) 0.048(3) Uani 1 1 d . . . . .
H2C H 0.539995 0.729988 0.755296 0.072 Uiso 1 1 calc R U . . .
H2D H 0.539572 0.622509 0.755768 0.072 Uiso 1 1 calc R U . . .
H2E H 0.631383 0.675715 0.732403 0.072 Uiso 1 1 calc R U . . .
O1 O 0.6343(4) 0.3290(5) 0.5767(3) 0.0439(17) Uani 1 1 d . . . . .
H1 H 0.593876 0.340964 0.605774 0.066 Uiso 1 1 calc R U . . .
O2 O 0.6210(4) 0.6765(4) 0.8368(3) 0.0395(16) Uani 1 1 d . . . . .
H2 H 0.596473 0.718265 0.859085 0.059 Uiso 1 1 calc R U . . .
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'
S S 0.1246 0.1234 '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'
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
N1A C1A C2A 106.9(9) . . ?
N1A C1A C47A 119.5(8) . . ?
C2A C1A C47A 133.5(9) . . ?
C1A C2A C3A 107.5(9) . . ?
C4A C3A C2A 107.2(9) . . ?
N1A C4A C3A 107.3(9) . . ?
N1A C4A C5A 120.7(8) . . ?
C3A C4A C5A 132.0(9) . . ?
C10A C5A C6A 117.0(10) . . ?
C10A C5A C4A 122.1(8) . . ?
C6A C5A C4A 120.9(9) . . ?
C7A C6A C5A 120.3(10) . . ?
C8A C7A C6A 121.6(10) . . ?
C7A C8A C9A 119.5(10) . . ?
C8A C9A C10A 118.7(9) . . ?
C8A C9A C11A 120.1(9) . . ?
C10A C9A C11A 121.0(8) . . ?
C5A C10A C9A 122.8(9) . . ?
N2A C11A C9A 123.4(8) . . ?
N2A C11A C12A 111.6(8) . . ?
C9A C11A C12A 124.4(8) . . ?
C13A C12A C11A 106.3(8) . . ?
C12A C13A C14A 107.9(9) . . ?
C15A C14A N2A 124.5(8) . . ?
C15A C14A C13A 126.4(9) . . ?
N2A C14A C13A 108.8(8) . . ?
C14A C15A C25A 128.3(8) . . ?
C14A C15A C16A 116.2(7) . . ?
C25A C15A C16A 115.0(7) . . ?
C17A C16A C21A 120.0 . . ?
C17A C16A C15A 122.3(4) . . ?
C21A C16A C15A 117.7(4) . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A C22A 120.9(5) . . ?
C18A C17A C22A 119.1(5) . . ?
C19A C18A C17A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A C23A 120.9(5) . . ?
C20A C19A C23A 119.1(5) . . ?
C21A C20A C19A 120.0 . . ?
C20A C21A C16A 120.0 . . ?
C20A C21A C24A 119.5(5) . . ?
C16A C21A C24A 120.5(5) . . ?
C26A C25A C15A 122.7(8) . . ?
C26A C25A S1A 109.7(6) . . ?
C15A C25A S1A 127.6(7) . . ?
C25A C26A C27A 113.8(8) . . ?
C28A C27A C26A 113.4(8) . . ?
C27A C28A C29A 122.1(8) . . ?
C27A C28A S1A 111.0(7) . . ?
C29A C28A S1A 126.7(7) . . ?
C39A C29A C28A 127.2(8) . . ?
C39A C29A C30A 118.8(7) . . ?
C28A C29A C30A 114.0(7) . . ?
C31A C30A C35A 120.0 . . ?
C31A C30A C29A 118.4(5) . . ?
C35A C30A C29A 121.3(5) . . ?
C30A C31A C32A 120.0 . . ?
C30A C31A C36A 120.8(5) . . ?
C32A C31A C36A 119.1(5) . . ?
C33A C32A C31A 120.0 . . ?
C34A C33A C32A 120.0 . . ?
C34A C33A C37A 121.6(6) . . ?
C32A C33A C37A 118.3(6) . . ?
C33A C34A C35A 120.0 . . ?
C34A C35A C30A 120.0 . . ?
C34A C35A C38A 118.1(5) . . ?
C30A C35A C38A 121.7(5) . . ?
C29A C39A N3A 127.5(8) . . ?
C29A C39A C40A 123.0(8) . . ?
N3A C39A C40A 109.4(8) . . ?
C41A C40A C39A 105.8(8) . . ?
C40A C41A C42A 106.9(8) . . ?
N3A C42A C41A 113.0(8) . . ?
N3A C42A C43A 122.5(8) . . ?
C41A C42A C43A 124.4(9) . . ?
C48A C43A C44A 118.6(9) . . ?
C48A C43A C42A 118.6(8) . . ?
C44A C43A C42A 122.8(9) . . ?
C45A C44A C43A 119.0(10) . . ?
C46A C45A C44A 121.0(10) . . ?
C45A C46A C47A 122.5(10) . . ?
C46A C47A C48A 116.6(9) . . ?
C46A C47A C1A 124.0(9) . . ?
C48A C47A C1A 119.4(9) . . ?
C43A C48A C47A 122.2(9) . . ?
C4A N1A C1A 111.0(8) . . ?
C11A N2A C14A 105.3(7) . . ?
C42A N3A C39A 104.9(7) . . ?
C28A S1A C25A 92.0(4) . . ?
N1B C1B C2B 105.5(8) . . ?
N1B C1B C47B 120.9(8) . . ?
C2B C1B C47B 133.5(8) . . ?
C1B C2B C3B 108.9(8) . . ?
C4B C3B C2B 107.2(8) . . ?
N1B C4B C3B 107.2(8) . . ?
N1B C4B C5B 118.8(7) . . ?
C3B C4B C5B 133.6(8) . . ?
C10B C5B C6B 117.8(8) . . ?
C10B C5B C4B 119.8(8) . . ?
C6B C5B C4B 122.3(8) . . ?
C7B C6B C5B 120.2(8) . . ?
C6B C7B C8B 120.4(9) . . ?
C7B C8B C9B 120.5(9) . . ?
C10B C9B C8B 118.3(8) . . ?
C10B C9B C11B 120.1(7) . . ?
C8B C9B C11B 121.3(8) . . ?
C9B C10B C5B 122.6(8) . . ?
N2B C11B C9B 123.3(7) . . ?
N2B C11B C12B 112.5(7) . . ?
C9B C11B C12B 124.1(8) . . ?
C13B C12B C11B 105.7(8) . . ?
C12B C13B C14B 106.9(7) . . ?
C15B C14B N2B 125.0(7) . . ?
C15B C14B C13B 124.4(8) . . ?
N2B C14B C13B 110.6(7) . . ?
C14B C15B C25B 127.9(7) . . ?
C14B C15B C16B 117.3(7) . . ?
C25B C15B C16B 114.7(7) . . ?
C17B C16B C21B 120.0 . . ?
C17B C16B C15B 122.4(4) . . ?
C21B C16B C15B 117.6(4) . . ?
C16B C17B C18B 120.0 . . ?
C16B C17B C22B 121.4(5) . . ?
C18B C17B C22B 118.5(5) . . ?
C19B C18B C17B 120.0 . . ?
C18B C19B C20B 120.0 . . ?
C18B C19B C23B 119.7(5) . . ?
C20B C19B C23B 120.3(5) . . ?
C21B C20B C19B 120.0 . . ?
C20B C21B C16B 120.0 . . ?
C20B C21B C24B 118.4(5) . . ?
C16B C21B C24B 121.5(5) . . ?
C26B C25B C15B 121.7(7) . . ?
C26B C25B S1B 109.9(6) . . ?
C15B C25B S1B 128.4(6) . . ?
C27B C26B C25B 113.6(7) . . ?
C26B C27B C28B 113.9(7) . . ?
C27B C28B C29B 122.8(7) . . ?
C27B C28B S1B 110.0(6) . . ?
C29B C28B S1B 127.3(6) . . ?
C39B C29B C28B 127.3(8) . . ?
C39B C29B C30B 118.3(7) . . ?
C28B C29B C30B 114.4(7) . . ?
C31B C30B C35B 120.0 . . ?
C31B C30B C29B 121.0(5) . . ?
C35B C30B C29B 119.0(5) . . ?
C30B C31B C32B 120.0 . . ?
C30B C31B C36B 122.2(5) . . ?
C32B C31B C36B 117.7(5) . . ?
C31B C32B C33B 120.0 . . ?
C32B C33B C34B 120.0 . . ?
C32B C33B C37B 120.0(6) . . ?
C34B C33B C37B 120.0(6) . . ?
C35B C34B C33B 120.0 . . ?
C34B C35B C30B 120.0 . . ?
C34B C35B C38B 119.2(5) . . ?
C30B C35B C38B 120.8(5) . . ?
C29B C39B N3B 126.4(8) . . ?
C29B C39B C40B 125.0(8) . . ?
N3B C39B C40B 108.6(8) . . ?
C41B C40B C39B 107.1(8) . . ?
C40B C41B C42B 107.1(8) . . ?
N3B C42B C41B 112.0(8) . . ?
N3B C42B C43B 123.2(8) . . ?
C41B C42B C43B 124.5(7) . . ?
C44B C43B C48B 119.1(8) . . ?
C44B C43B C42B 120.8(8) . . ?
C48B C43B C42B 119.9(7) . . ?
C45B C44B C43B 120.4(9) . . ?
C44B C45B C46B 120.2(9) . . ?
C47B C46B C45B 121.3(9) . . ?
C46B C47B C48B 117.3(8) . . ?
C46B C47B C1B 121.9(8) . . ?
C48B C47B C1B 120.8(8) . . ?
C43B C48B C47B 121.6(8) . . ?
C4B N1B C1B 111.1(7) . . ?
C11B N2B C14B 104.3(7) . . ?
C42B N3B C39B 105.1(7) . . ?
C25B S1B C28B 92.6(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
C1A N1A 1.373(11) . ?
C1A C2A 1.380(12) . ?
C1A C47A 1.446(13) . ?
C2A C3A 1.419(14) . ?
C3A C4A 1.388(13) . ?
C4A N1A 1.351(11) . ?
C4A C5A 1.458(13) . ?
C5A C10A 1.382(12) . ?
C5A C6A 1.408(13) . ?
C6A C7A 1.379(15) . ?
C7A C8A 1.371(13) . ?
C8A C9A 1.387(12) . ?
C9A C10A 1.395(13) . ?
C9A C11A 1.456(13) . ?
C11A N2A 1.333(10) . ?
C11A C12A 1.464(13) . ?
C12A C13A 1.333(12) . ?
C13A C14A 1.447(12) . ?
C14A C15A 1.359(11) . ?
C14A N2A 1.419(11) . ?
C15A C25A 1.444(11) . ?
C15A C16A 1.505(9) . ?
C16A C17A 1.3900 . ?
C16A C21A 1.3900 . ?
C17A C18A 1.3900 . ?
C17A C22A 1.526(10) . ?
C18A C19A 1.3900 . ?
C19A C20A 1.3900 . ?
C19A C23A 1.515(10) . ?
C20A C21A 1.3900 . ?
C21A C24A 1.509(9) . ?
C25A C26A 1.391(11) . ?
C25A S1A 1.745(8) . ?
C26A C27A 1.394(11) . ?
C27A C28A 1.373(12) . ?
C28A C29A 1.474(11) . ?
C28A S1A 1.731(8) . ?
C29A C39A 1.358(12) . ?
C29A C30A 1.500(9) . ?
C30A C31A 1.3900 . ?
C30A C35A 1.3900 . ?
C31A C32A 1.3900 . ?
C31A C36A 1.524(10) . ?
C32A C33A 1.3900 . ?
C33A C34A 1.3900 . ?
C33A C37A 1.526(10) . ?
C34A C35A 1.3900 . ?
C35A C38A 1.517(10) . ?
C39A N3A 1.406(11) . ?
C39A C40A 1.471(12) . ?
C40A C41A 1.326(12) . ?
C41A C42A 1.451(12) . ?
C42A N3A 1.305(11) . ?
C42A C43A 1.477(12) . ?
C43A C48A 1.379(12) . ?
C43A C44A 1.417(12) . ?
C44A C45A 1.376(13) . ?
C45A C46A 1.350(14) . ?
C46A C47A 1.388(13) . ?
C47A C48A 1.402(12) . ?
C1B N1B 1.376(10) . ?
C1B C2B 1.385(12) . ?
C1B C47B 1.452(12) . ?
C2B C3B 1.396(12) . ?
C3B C4B 1.381(11) . ?
C4B N1B 1.358(10) . ?
C4B C5B 1.472(11) . ?
C5B C10B 1.383(11) . ?
C5B C6B 1.413(11) . ?
C6B C7B 1.374(12) . ?
C7B C8B 1.384(11) . ?
C8B C9B 1.394(11) . ?
C9B C10B 1.377(11) . ?
C9B C11B 1.462(11) . ?
C11B N2B 1.340(10) . ?
C11B C12B 1.466(11) . ?
C12B C13B 1.351(11) . ?
C13B C14B 1.446(11) . ?
C14B C15B 1.367(11) . ?
C14B N2B 1.406(10) . ?
C15B C25B 1.451(11) . ?
C15B C16B 1.503(8) . ?
C16B C17B 1.3900 . ?
C16B C21B 1.3900 . ?
C17B C18B 1.3900 . ?
C17B C22B 1.514(9) . ?
C18B C19B 1.3900 . ?
C19B C20B 1.3900 . ?
C19B C23B 1.516(9) . ?
C20B C21B 1.3900 . ?
C21B C24B 1.509(10) . ?
C25B C26B 1.406(11) . ?
C25B S1B 1.731(8) . ?
C26B C27B 1.386(11) . ?
C27B C28B 1.392(11) . ?
C28B C29B 1.447(11) . ?
C28B S1B 1.743(8) . ?
C29B C39B 1.369(11) . ?
C29B C30B 1.497(9) . ?
C30B C31B 1.3900 . ?
C30B C35B 1.3900 . ?
C31B C32B 1.3900 . ?
C31B C36B 1.514(10) . ?
C32B C33B 1.3900 . ?
C33B C34B 1.3900 . ?
C33B C37B 1.541(10) . ?
C34B C35B 1.3900 . ?
C35B C38B 1.514(10) . ?
C39B N3B 1.399(11) . ?
C39B C40B 1.462(11) . ?
C40B C41B 1.310(11) . ?
C41B C42B 1.443(12) . ?
C42B N3B 1.326(10) . ?
C42B C43B 1.464(12) . ?
C43B C44B 1.387(11) . ?
C43B C48B 1.390(11) . ?
C44B C45B 1.363(13) . ?
C45B C46B 1.394(13) . ?
C46B C47B 1.384(12) . ?
C47B C48B 1.401(11) . ?
C1 O1 1.437(11) . ?
C2 O2 1.429(10) . ?
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
N1A H1A O2 0.88 2.08 2.918(9) 158.0 . yes
N1B H1B O1 0.88 2.09 2.934(9) 160.4 . yes
C2 H2C N2A 0.98 2.59 3.490(13) 153.1 . yes
O1 H1 N2B 0.84 2.62 3.407(9) 156.7 . yes
O1 H1 S1B 0.84 2.86 3.417(7) 125.3 . yes
O2 H2 S1A 0.84 2.71 3.344(7) 133.8 . yes
N1A H1A O2 0.88 2.08 2.918(9) 158.0 . yes
N1B H1B O1 0.88 2.09 2.934(9) 160.4 . yes
C2 H2C N2A 0.98 2.59 3.490(13) 153.1 . yes
O1 H1 N2B 0.84 2.62 3.407(9) 156.7 . yes
O1 H1 S1B 0.84 2.86 3.417(7) 125.3 . yes
O2 H2 S1A 0.84 2.71 3.344(7) 133.8 . 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
N1A C1A C2A C3A 1.6(10) . . . . ?
C47A C1A C2A C3A -175.5(9) . . . . ?
C1A C2A C3A C4A -1.5(10) . . . . ?
C2A C3A C4A N1A 0.9(10) . . . . ?
C2A C3A C4A C5A 177.8(9) . . . . ?
N1A C4A C5A C10A 9.1(13) . . . . ?
C3A C4A C5A C10A -167.5(9) . . . . ?
N1A C4A C5A C6A -170.1(8) . . . . ?
C3A C4A C5A C6A 13.3(15) . . . . ?
C10A C5A C6A C7A 2.5(14) . . . . ?
C4A C5A C6A C7A -178.3(9) . . . . ?
C5A C6A C7A C8A -2.2(16) . . . . ?
C6A C7A C8A C9A -0.7(16) . . . . ?
C7A C8A C9A C10A 3.2(14) . . . . ?
C7A C8A C9A C11A -171.7(9) . . . . ?
C6A C5A C10A C9A 0.1(13) . . . . ?
C4A C5A C10A C9A -179.1(8) . . . . ?
C8A C9A C10A C5A -2.9(13) . . . . ?
C11A C9A C10A C5A 171.9(8) . . . . ?
C8A C9A C11A N2A -173.7(8) . . . . ?
C10A C9A C11A N2A 11.5(13) . . . . ?
C8A C9A C11A C12A 15.9(13) . . . . ?
C10A C9A C11A C12A -158.9(9) . . . . ?
N2A C11A C12A C13A -0.9(11) . . . . ?
C9A C11A C12A C13A 170.4(8) . . . . ?
C11A C12A C13A C14A 1.1(11) . . . . ?
C12A C13A C14A C15A -175.4(9) . . . . ?
C12A C13A C14A N2A -0.9(10) . . . . ?
N2A C14A C15A C25A 7.2(14) . . . . ?
C13A C14A C15A C25A -179.1(8) . . . . ?
N2A C14A C15A C16A -164.7(7) . . . . ?
C13A C14A C15A C16A 8.9(12) . . . . ?
C14A C15A C16A C17A -91.8(7) . . . . ?
C25A C15A C16A C17A 95.2(7) . . . . ?
C14A C15A C16A C21A 88.2(7) . . . . ?
C25A C15A C16A C21A -84.8(7) . . . . ?
C21A C16A C17A C18A 0.0 . . . . ?
C15A C16A C17A C18A -180.0(6) . . . . ?
C21A C16A C17A C22A -178.5(7) . . . . ?
C15A C16A C17A C22A 1.6(7) . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C22A C17A C18A C19A 178.5(7) . . . . ?
C17A C18A C19A C20A 0.0 . . . . ?
C17A C18A C19A C23A -179.9(6) . . . . ?
C18A C19A C20A C21A 0.0 . . . . ?
C23A C19A C20A C21A 179.9(6) . . . . ?
C19A C20A C21A C16A 0.0 . . . . ?
C19A C20A C21A C24A 179.3(6) . . . . ?
C17A C16A C21A C20A 0.0 . . . . ?
C15A C16A C21A C20A 180.0(6) . . . . ?
C17A C16A C21A C24A -179.3(6) . . . . ?
C15A C16A C21A C24A 0.7(7) . . . . ?
C14A C15A C25A C26A 173.5(8) . . . . ?
C16A C15A C25A C26A -14.5(11) . . . . ?
C14A C15A C25A S1A -6.7(13) . . . . ?
C16A C15A C25A S1A 165.3(5) . . . . ?
C15A C25A C26A C27A -178.1(7) . . . . ?
S1A C25A C26A C27A 2.1(9) . . . . ?
C25A C26A C27A C28A -3.4(11) . . . . ?
C26A C27A C28A C29A 179.5(8) . . . . ?
C26A C27A C28A S1A 3.0(10) . . . . ?
C27A C28A C29A C39A 156.0(9) . . . . ?
S1A C28A C29A C39A -28.2(13) . . . . ?
C27A C28A C29A C30A -23.4(12) . . . . ?
S1A C28A C29A C30A 152.5(6) . . . . ?
C39A C29A C30A C31A 106.1(8) . . . . ?
C28A C29A C30A C31A -74.5(8) . . . . ?
C39A C29A C30A C35A -79.8(8) . . . . ?
C28A C29A C30A C35A 99.6(7) . . . . ?
C35A C30A C31A C32A 0.0 . . . . ?
C29A C30A C31A C32A 174.2(6) . . . . ?
C35A C30A C31A C36A 177.0(7) . . . . ?
C29A C30A C31A C36A -8.8(8) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
C36A C31A C32A C33A -177.0(7) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C31A C32A C33A C37A -177.4(7) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C37A C33A C34A C35A 177.4(7) . . . . ?
C33A C34A C35A C30A 0.0 . . . . ?
C33A C34A C35A C38A 175.4(7) . . . . ?
C31A C30A C35A C34A 0.0 . . . . ?
C29A C30A C35A C34A -174.0(6) . . . . ?
C31A C30A C35A C38A -175.2(7) . . . . ?
C29A C30A C35A C38A 10.8(8) . . . . ?
C28A C29A C39A N3A -0.1(15) . . . . ?
C30A C29A C39A N3A 179.2(7) . . . . ?
C28A C29A C39A C40A -176.0(8) . . . . ?
C30A C29A C39A C40A 3.3(13) . . . . ?
C29A C39A C40A C41A 174.6(9) . . . . ?
N3A C39A C40A C41A -1.9(10) . . . . ?
C39A C40A C41A C42A 2.7(10) . . . . ?
C40A C41A C42A N3A -2.8(11) . . . . ?
C40A C41A C42A C43A 173.5(8) . . . . ?
N3A C42A C43A C48A 27.4(13) . . . . ?
C41A C42A C43A C48A -148.6(9) . . . . ?
N3A C42A C43A C44A -155.4(9) . . . . ?
C41A C42A C43A C44A 28.6(14) . . . . ?
C48A C43A C44A C45A -2.1(13) . . . . ?
C42A C43A C44A C45A -179.3(9) . . . . ?
C43A C44A C45A C46A -0.3(15) . . . . ?
C44A C45A C46A C47A 2.4(16) . . . . ?
C45A C46A C47A C48A -1.8(14) . . . . ?
C45A C46A C47A C1A -179.2(9) . . . . ?
N1A C1A C47A C46A 154.8(9) . . . . ?
C2A C1A C47A C46A -28.3(16) . . . . ?
N1A C1A C47A C48A -22.5(12) . . . . ?
C2A C1A C47A C48A 154.4(10) . . . . ?
C44A C43A C48A C47A 2.7(13) . . . . ?
C42A C43A C48A C47A -180.0(8) . . . . ?
C46A C47A C48A C43A -0.8(12) . . . . ?
C1A C47A C48A C43A 176.7(8) . . . . ?
C3A C4A N1A C1A 0.1(10) . . . . ?
C5A C4A N1A C1A -177.2(8) . . . . ?
C2A C1A N1A C4A -1.1(10) . . . . ?
C47A C1A N1A C4A 176.5(7) . . . . ?
C9A C11A N2A C14A -171.1(8) . . . . ?
C12A C11A N2A C14A 0.4(10) . . . . ?
C15A C14A N2A C11A 174.9(8) . . . . ?
C13A C14A N2A C11A 0.3(9) . . . . ?
C41A C42A N3A C39A 1.5(10) . . . . ?
C43A C42A N3A C39A -174.9(8) . . . . ?
C29A C39A N3A C42A -176.2(9) . . . . ?
C40A C39A N3A C42A 0.2(9) . . . . ?
C27A C28A S1A C25A -1.5(7) . . . . ?
C29A C28A S1A C25A -177.8(8) . . . . ?
C26A C25A S1A C28A -0.4(6) . . . . ?
C15A C25A S1A C28A 179.8(7) . . . . ?
N1B C1B C2B C3B 1.9(9) . . . . ?
C47B C1B C2B C3B -174.4(8) . . . . ?
C1B C2B C3B C4B -1.8(10) . . . . ?
C2B C3B C4B N1B 1.0(9) . . . . ?
C2B C3B C4B C5B 173.5(9) . . . . ?
N1B C4B C5B C10B 22.9(11) . . . . ?
C3B C4B C5B C10B -149.0(9) . . . . ?
N1B C4B C5B C6B -160.5(8) . . . . ?
C3B C4B C5B C6B 27.6(14) . . . . ?
C10B C5B C6B C7B -0.6(13) . . . . ?
C4B C5B C6B C7B -177.3(8) . . . . ?
C5B C6B C7B C8B -1.0(13) . . . . ?
C6B C7B C8B C9B 0.1(13) . . . . ?
C7B C8B C9B C10B 2.4(12) . . . . ?
C7B C8B C9B C11B 176.0(8) . . . . ?
C8B C9B C10B C5B -4.1(12) . . . . ?
C11B C9B C10B C5B -177.8(7) . . . . ?
C6B C5B C10B C9B 3.2(12) . . . . ?
C4B C5B C10B C9B 180.0(7) . . . . ?
C10B C9B C11B N2B -25.3(12) . . . . ?
C8B C9B C11B N2B 161.3(8) . . . . ?
C10B C9B C11B C12B 151.3(8) . . . . ?
C8B C9B C11B C12B -22.2(12) . . . . ?
N2B C11B C12B C13B 1.9(10) . . . . ?
C9B C11B C12B C13B -175.0(8) . . . . ?
C11B C12B C13B C14B -1.4(10) . . . . ?
C12B C13B C14B C15B -178.5(8) . . . . ?
C12B C13B C14B N2B 0.7(10) . . . . ?
N2B C14B C15B C25B -0.6(14) . . . . ?
C13B C14B C15B C25B 178.4(8) . . . . ?
N2B C14B C15B C16B 179.0(7) . . . . ?
C13B C14B C15B C16B -2.0(12) . . . . ?
C14B C15B C16B C17B 80.1(8) . . . . ?
C25B C15B C16B C17B -100.3(7) . . . . ?
C14B C15B C16B C21B -100.3(7) . . . . ?
C25B C15B C16B C21B 79.4(7) . . . . ?
C21B C16B C17B C18B 0.0 . . . . ?
C15B C16B C17B C18B 179.7(6) . . . . ?
C21B C16B C17B C22B 176.9(7) . . . . ?
C15B C16B C17B C22B -3.4(7) . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C22B C17B C18B C19B -177.0(6) . . . . ?
C17B C18B C19B C20B 0.0 . . . . ?
C17B C18B C19B C23B 179.7(6) . . . . ?
C18B C19B C20B C21B 0.0 . . . . ?
C23B C19B C20B C21B -179.7(6) . . . . ?
C19B C20B C21B C16B 0.0 . . . . ?
C19B C20B C21B C24B 178.5(6) . . . . ?
C17B C16B C21B C20B 0.0 . . . . ?
C15B C16B C21B C20B -179.7(6) . . . . ?
C17B C16B C21B C24B -178.4(7) . . . . ?
C15B C16B C21B C24B 1.9(8) . . . . ?
C14B C15B C25B C26B -162.6(8) . . . . ?
C16B C15B C25B C26B 17.8(11) . . . . ?
C14B C15B C25B S1B 17.9(13) . . . . ?
C16B C15B C25B S1B -161.7(6) . . . . ?
C15B C25B C26B C27B 178.7(7) . . . . ?
S1B C25B C26B C27B -1.7(9) . . . . ?
C25B C26B C27B C28B 2.2(11) . . . . ?
C26B C27B C28B C29B 179.3(7) . . . . ?
C26B C27B C28B S1B -1.6(9) . . . . ?
C27B C28B C29B C39B -166.8(8) . . . . ?
S1B C28B C29B C39B 14.2(13) . . . . ?
C27B C28B C29B C30B 15.2(11) . . . . ?
S1B C28B C29B C30B -163.8(5) . . . . ?
C39B C29B C30B C31B 86.0(8) . . . . ?
C28B C29B C30B C31B -95.7(7) . . . . ?
C39B C29B C30B C35B -93.3(8) . . . . ?
C28B C29B C30B C35B 84.9(7) . . . . ?
C35B C30B C31B C32B 0.0 . . . . ?
C29B C30B C31B C32B -179.4(6) . . . . ?
C35B C30B C31B C36B 177.8(7) . . . . ?
C29B C30B C31B C36B -1.5(8) . . . . ?
C30B C31B C32B C33B 0.0 . . . . ?
C36B C31B C32B C33B -177.9(7) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C31B C32B C33B C37B -179.7(6) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C37B C33B C34B C35B 179.7(6) . . . . ?
C33B C34B C35B C30B 0.0 . . . . ?
C33B C34B C35B C38B -178.6(6) . . . . ?
C31B C30B C35B C34B 0.0 . . . . ?
C29B C30B C35B C34B 179.4(6) . . . . ?
C31B C30B C35B C38B 178.5(6) . . . . ?
C29B C30B C35B C38B -2.1(7) . . . . ?
C28B C29B C39B N3B -4.1(14) . . . . ?
C30B C29B C39B N3B 173.9(7) . . . . ?
C28B C29B C39B C40B 179.0(8) . . . . ?
C30B C29B C39B C40B -3.0(12) . . . . ?
C29B C39B C40B C41B 177.3(8) . . . . ?
N3B C39B C40B C41B -0.1(10) . . . . ?
C39B C40B C41B C42B 0.0(9) . . . . ?
C40B C41B C42B N3B 0.1(10) . . . . ?
C40B C41B C42B C43B -173.9(8) . . . . ?
N3B C42B C43B C44B 166.5(8) . . . . ?
C41B C42B C43B C44B -20.2(12) . . . . ?
N3B C42B C43B C48B -19.2(12) . . . . ?
C41B C42B C43B C48B 154.1(8) . . . . ?
C48B C43B C44B C45B -1.2(13) . . . . ?
C42B C43B C44B C45B 173.1(8) . . . . ?
C43B C44B C45B C46B -0.8(14) . . . . ?
C44B C45B C46B C47B 2.5(14) . . . . ?
C45B C46B C47B C48B -2.1(13) . . . . ?
C45B C46B C47B C1B 177.8(8) . . . . ?
N1B C1B C47B C46B 172.1(8) . . . . ?
C2B C1B C47B C46B -12.0(14) . . . . ?
N1B C1B C47B C48B -8.1(12) . . . . ?
C2B C1B C47B C48B 167.8(9) . . . . ?
C44B C43B C48B C47B 1.6(12) . . . . ?
C42B C43B C48B C47B -172.8(7) . . . . ?
C46B C47B C48B C43B 0.0(12) . . . . ?
C1B C47B C48B C43B -179.8(7) . . . . ?
C3B C4B N1B C1B 0.2(9) . . . . ?
C5B C4B N1B C1B -173.6(7) . . . . ?
C2B C1B N1B C4B -1.3(9) . . . . ?
C47B C1B N1B C4B 175.5(7) . . . . ?
C9B C11B N2B C14B 175.5(7) . . . . ?
C12B C11B N2B C14B -1.4(9) . . . . ?
C15B C14B N2B C11B 179.6(8) . . . . ?
C13B C14B N2B C11B 0.5(9) . . . . ?
C41B C42B N3B C39B -0.1(9) . . . . ?
C43B C42B N3B C39B 174.0(7) . . . . ?
C29B C39B N3B C42B -177.2(8) . . . . ?
C40B C39B N3B C42B 0.1(9) . . . . ?
C26B C25B S1B C28B 0.6(6) . . . . ?
C15B C25B S1B C28B -179.8(8) . . . . ?
C27B C28B S1B C25B 0.5(6) . . . . ?
C29B C28B S1B C25B 179.6(7) . . . . ?
