#------------------------------------------------------------------------------
#$Date: 2020-07-29 02:08:05 +0300 (Wed, 29 Jul 2020) $
#$Revision: 254629 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038623.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_4038623
loop_
_publ_author_name
'Chen, Ke-Wei'
'Wang, Zhao-Shan'
'Wu, Ping'
'Yan, Xin-Yu'
'Zhang, Shu'
'Zhang, Yu-Chen'
'Shi, Feng'
_publ_section_title
;
 Catalytic Asymmetric Synthesis of 3,3'-Bisindoles Bearing Single Axial
 Chirality.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01528
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C46 H30 F N3 O2, C3 H6 O'
_chemical_formula_sum            'C49 H36 F N3 O3'
_chemical_formula_weight         733.81
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                104.8820(10)
_cell_angle_beta                 91.1700(10)
_cell_angle_gamma                90.2450(10)
_cell_formula_units_Z            4
_cell_length_a                   12.9213(3)
_cell_length_b                   16.0170(3)
_cell_length_c                   20.8553(4)
_cell_measurement_reflns_used    9303
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      52.58
_cell_measurement_theta_min      3.501
_cell_volume                     4170.37(15)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            75915
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         55.045
_diffrn_reflns_theta_min         2.715
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.392
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6032
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1176 before and 0.0617 after correction. The Ratio of minimum to maximum transmission is 0.8034. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details
;
 Flack x determined using 8978 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2025
_refine_ls_number_reflns         31113
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0617P)²+0.2732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1286
_reflns_Friedel_coverage         0.965
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.958
_reflns_number_gt                23633
_reflns_number_total             31113
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01528_si_002.cif
_cod_data_source_block           190709sf_0m
_cod_database_code               4038623
_shelx_shelxl_version_number     2016/6
_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_max   0.988
_shelx_estimated_absorpt_t_min   0.962
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C34(H34), C34A(H34A), C34B(H34B), C34C(H34C)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), C3(H3A), C5(H5), C6(H6), C7(H7), C8(H8), C12(H12),
 C13(H13), C14(H14), C15(H15), C21(H21), C23(H23), C24(H24), C28(H28), C29(H29),
  C30(H30), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), N1A(H1A), N2A(H2A),
 N3A(H3AA), C3A(H3AB), C5A(H5A), C6A(H6A), C7A(H7A), C8A(H8A), C12A(H12A),
 C13A(H13A), C14A(H14A), C15A(H15A), C21A(H21A), C23A(H23A), C24A(H24A),
 C28A(H28A), C29A(H29A), C30A(H30A), C31A(H31A), C36A(H36A), C37A(H37A),
 C38A(H38A), C39A(H39A), C40A(H40A), C42A(H42A), C43A(H43A), C44A(H44A),
 C45A(H45A), C46A(H46A), N1B(H1B), N2B(H2B), N3B(H3B), C3B(H3BA), C5B(H5B),
 C6B(H6B), C7B(H7B), C8B(H8B), C12B(H12B), C13B(H13B), C14B(H14B), C15B(H15B),
 C20B(H20B), C21B(H21B), C23B(H23B), C28B(H28B), C29B(H29B), C30B(H30B),
 C31B(H31B), C36B(H36B), C37B(H37B), C38B(H38B), C39B(H39B), C40B(H40B),
 C42B(H42B), C43B(H43B), C44B(H44B), C45B(H45B), C46B(H46B), N1C(H1C), N2C(H2C),
  N3C(H3C), C3C(H3CA), C5C(H5C), C6C(H6C), C7C(H7C), C8C(H8C), C12C(H12C),
 C13C(H13C), C14C(H14C), C15C(H15C), C21C(H21C), C23C(H23C), C24C(H24C),
 C28C(H28C), C29C(H29C), C30C(H30C), C31C(H31C), C36C(H36C), C37C(H37C),
 C38C(H38C), C39C(H39C), C40C(H40C), C42C(H42C), C43C(H43C), C44C(H44C),
 C45C(H45C), C46C(H46C)
2.c Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,
 H6SC), C10S(H10A,H10B,H10C), C12S(H12D,H12E,H12F), C7S(H7SA,H7SB,H7SC),
 C9S(H9SA,H9SB,H9SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, 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
F1 F 0.3127(2) 1.0697(2) -0.10062(14) 0.0732(8) Uani 1 1 d . . . . .
O1 O -0.1831(3) 0.8917(2) -0.33474(16) 0.0619(8) Uani 1 1 d . . . . .
O2 O -0.2681(2) 1.15660(17) -0.18463(13) 0.0433(6) Uani 1 1 d . . . . .
N1 N -0.0846(3) 0.9605(2) -0.16330(16) 0.0468(8) Uani 1 1 d . . . . .
H1 H -0.124704 0.922241 -0.152039 0.056 Uiso 1 1 calc R . . . .
N2 N -0.4477(3) 0.8973(3) -0.1895(2) 0.0635(11) Uani 1 1 d . . . . .
H2 H -0.502588 0.863266 -0.199218 0.076 Uiso 1 1 calc R . . . .
N3 N -0.0380(2) 1.2354(2) -0.29917(14) 0.0384(7) Uani 1 1 d . . . . .
H3 H -0.045213 1.289433 -0.300720 0.046 Uiso 1 1 calc R . . . .
C1 C -0.2193(3) 1.0075(2) -0.23583(18) 0.0375(9) Uani 1 1 d . . . . .
C2 C -0.3026(3) 0.9671(3) -0.2026(2) 0.0434(9) Uani 1 1 d . . . . .
C3 C -0.3779(4) 0.9111(3) -0.2344(2) 0.0546(11) Uani 1 1 d . . . . .
H3A H -0.381550 0.885427 -0.280851 0.066 Uiso 1 1 calc R . . . .
C4 C -0.4187(3) 0.9448(3) -0.1270(2) 0.0526(11) Uani 1 1 d . . . . .
C5 C -0.4633(4) 0.9522(4) -0.0664(3) 0.0686(14) Uani 1 1 d . . . . .
H5 H -0.525214 0.921564 -0.062990 0.082 Uiso 1 1 calc R . . . .
C6 C -0.4165(4) 1.0046(4) -0.0114(3) 0.0746(15) Uani 1 1 d . . . . .
H6 H -0.446479 1.010274 0.030676 0.090 Uiso 1 1 calc R . . . .
C7 C -0.3247(4) 1.0506(4) -0.0156(3) 0.0685(14) Uani 1 1 d . . . . .
H7 H -0.293156 1.086133 0.023536 0.082 Uiso 1 1 calc R . . . .
C8 C -0.2807(4) 1.0442(3) -0.0762(2) 0.0511(11) Uani 1 1 d . . . . .
H8 H -0.219609 1.076093 -0.079111 0.061 Uiso 1 1 calc R . . . .
C9 C -0.3264(3) 0.9905(3) -0.1332(2) 0.0436(9) Uani 1 1 d . . . . .
C10 C -0.2186(3) 0.9635(3) -0.3112(2) 0.0455(10) Uani 1 1 d . . . . .
C11 C -0.2606(3) 1.0237(3) -0.34696(19) 0.0449(10) Uani 1 1 d . . . . .
C12 C -0.2762(4) 1.0117(4) -0.4151(2) 0.0602(12) Uani 1 1 d . . . . .
H12 H -0.265001 0.957378 -0.445499 0.072 Uiso 1 1 calc R . . . .
C13 C -0.3086(4) 1.0822(4) -0.4364(3) 0.0720(15) Uani 1 1 d . . . . .
H13 H -0.320064 1.075779 -0.482583 0.086 Uiso 1 1 calc R . . . .
C14 C -0.3249(4) 1.1615(4) -0.3931(3) 0.0672(14) Uani 1 1 d . . . . .
H14 H -0.345787 1.208839 -0.409820 0.081 Uiso 1 1 calc R . . . .
C15 C -0.3112(3) 1.1729(3) -0.3254(2) 0.0523(11) Uani 1 1 d . . . . .
H15 H -0.323816 1.227041 -0.295082 0.063 Uiso 1 1 calc R . . . .
C16 C -0.2787(3) 1.1029(3) -0.30348(19) 0.0407(9) Uani 1 1 d . . . . .
C17 C -0.2562(3) 1.1001(2) -0.23490(18) 0.0353(8) Uani 1 1 d . . . . .
C18 C -0.1121(3) 1.0107(2) -0.20525(18) 0.0400(9) Uani 1 1 d . . . . .
C19 C -0.0289(3) 1.0612(2) -0.21285(17) 0.0363(8) Uani 1 1 d . . . . .
C20 C 0.0540(3) 1.0425(2) -0.17256(17) 0.0374(9) Uani 1 1 d . . . . .
C21 C 0.1568(3) 1.0743(3) -0.15843(19) 0.0441(9) Uani 1 1 d . . . . .
H21 H 0.184635 1.116740 -0.177922 0.053 Uiso 1 1 calc R . . . .
C22 C 0.2127(3) 1.0410(3) -0.1157(2) 0.0517(11) Uani 1 1 d . . . . .
C23 C 0.1773(4) 0.9793(3) -0.0850(2) 0.0604(12) Uani 1 1 d . . . . .
H23 H 0.221566 0.958745 -0.055638 0.073 Uiso 1 1 calc R . . . .
C24 C 0.0777(4) 0.9484(3) -0.0974(2) 0.0558(11) Uani 1 1 d . . . . .
H24 H 0.050901 0.906772 -0.076691 0.067 Uiso 1 1 calc R . . . .
C25 C 0.0176(3) 0.9804(2) -0.14156(19) 0.0432(9) Uani 1 1 d . . . . .
C26 C -0.0276(3) 1.1188(2) -0.25867(18) 0.0349(8) Uani 1 1 d . . . . .
C27 C -0.0158(3) 1.0914(2) -0.32948(17) 0.0361(8) Uani 1 1 d . . . . .
C28 C 0.0012(3) 1.0129(3) -0.3748(2) 0.0463(10) Uani 1 1 d . . . . .
H28 H 0.007403 0.961578 -0.360214 0.056 Uiso 1 1 calc R . . . .
C29 C 0.0091(3) 1.0098(3) -0.4408(2) 0.0521(11) Uani 1 1 d . . . . .
H29 H 0.020735 0.955993 -0.471755 0.063 Uiso 1 1 calc R . . . .
C30 C 0.0003(3) 1.0844(3) -0.4632(2) 0.0552(12) Uani 1 1 d . . . . .
H30 H 0.005468 1.080235 -0.509296 0.066 Uiso 1 1 calc R . . . .
C31 C -0.0156(3) 1.1630(3) -0.42049(19) 0.0484(10) Uani 1 1 d . . . . .
H31 H -0.020973 1.213793 -0.435852 0.058 Uiso 1 1 calc R . . . .
C32 C -0.0237(3) 1.1661(3) -0.35332(18) 0.0387(9) Uani 1 1 d . . . . .
C33 C -0.0393(3) 1.2067(2) -0.24240(17) 0.0346(8) Uani 1 1 d . . . . .
C34 C -0.0452(3) 1.2672(2) -0.17464(17) 0.0350(8) Uani 1 1 d . . . . .
H34 H -0.077721 1.233652 -0.145850 0.042 Uiso 1 1 calc R . . . .
C35 C 0.0630(3) 1.2942(2) -0.14449(18) 0.0351(8) Uani 1 1 d . . . . .
C36 C 0.0741(3) 1.3225(3) -0.07651(19) 0.0420(9) Uani 1 1 d . . . . .
H36 H 0.015006 1.326015 -0.049584 0.050 Uiso 1 1 calc R . . . .
C37 C 0.1707(4) 1.3458(3) -0.0470(2) 0.0537(11) Uani 1 1 d . . . . .
H37 H 0.177359 1.364355 -0.000046 0.064 Uiso 1 1 calc R . . . .
C38 C 0.2568(4) 1.3423(3) -0.0850(3) 0.0577(12) Uani 1 1 d . . . . .
H38 H 0.322839 1.357895 -0.064435 0.069 Uiso 1 1 calc R . . . .
C39 C 0.2469(3) 1.3160(3) -0.1536(2) 0.0551(11) Uani 1 1 d . . . . .
H39 H 0.305808 1.314558 -0.180413 0.066 Uiso 1 1 calc R . . . .
C40 C 0.1499(3) 1.2917(3) -0.1829(2) 0.0422(9) Uani 1 1 d . . . . .
H40 H 0.143104 1.273110 -0.229908 0.051 Uiso 1 1 calc R . . . .
C41 C -0.1130(3) 1.3456(2) -0.17048(18) 0.0381(9) Uani 1 1 d . . . . .
C42 C -0.2102(3) 1.3501(3) -0.1428(2) 0.0559(12) Uani 1 1 d . . . . .
H42 H -0.234314 1.303406 -0.126627 0.067 Uiso 1 1 calc R . . . .
C43 C -0.2724(4) 1.4209(3) -0.1384(3) 0.0665(14) Uani 1 1 d . . . . .
H43 H -0.339175 1.422113 -0.119923 0.080 Uiso 1 1 calc R . . . .
C44 C -0.2390(4) 1.4885(3) -0.1600(2) 0.0648(13) Uani 1 1 d . . . . .
H44 H -0.281821 1.537527 -0.156268 0.078 Uiso 1 1 calc R . . . .
C45 C -0.1436(4) 1.4864(3) -0.1872(3) 0.0677(14) Uani 1 1 d . . . . .
H45 H -0.120686 1.533706 -0.203118 0.081 Uiso 1 1 calc R . . . .
C46 C -0.0803(3) 1.4161(3) -0.1918(2) 0.0534(11) Uani 1 1 d . . . . .
H46 H -0.013351 1.416144 -0.209889 0.064 Uiso 1 1 calc R . . . .
F1A F -0.3124(2) 1.4032(2) 0.38047(15) 0.0758(8) Uani 1 1 d . . . . .
O1A O 0.2736(2) 1.26251(17) 0.32132(13) 0.0423(6) Uani 1 1 d . . . . .
O2A O 0.1759(2) 1.41388(19) 0.16243(15) 0.0556(8) Uani 1 1 d . . . . .
N1A N 0.4515(3) 1.5160(2) 0.30600(18) 0.0536(9) Uani 1 1 d . . . . .
H1A H 0.505684 1.542348 0.295027 0.064 Uiso 1 1 calc R . . . .
N2A N 0.0886(3) 1.4666(2) 0.33568(17) 0.0451(8) Uani 1 1 d . . . . .
H2A H 0.129131 1.512426 0.348412 0.054 Uiso 1 1 calc R . . . .
N3A N 0.0459(2) 1.0997(2) 0.20600(15) 0.0432(8) Uani 1 1 d . . . . .
H3AA H 0.054989 1.045446 0.206573 0.052 Uiso 1 1 calc R . . . .
C1A C 0.2209(3) 1.3730(2) 0.26499(19) 0.0390(9) Uani 1 1 d . . . . .
C2A C 0.3057(3) 1.4375(2) 0.2967(2) 0.0407(9) Uani 1 1 d . . . . .
C3A C 0.3796(3) 1.4687(3) 0.2624(2) 0.0505(11) Uani 1 1 d . . . . .
H3AB H 0.380666 1.458893 0.215503 0.061 Uiso 1 1 calc R . . . .
C4A C 0.4262(3) 1.5160(2) 0.3691(2) 0.0444(10) Uani 1 1 d . . . . .
C5A C 0.4757(3) 1.5553(3) 0.4295(2) 0.0536(11) Uani 1 1 d . . . . .
H5A H 0.537114 1.588691 0.431092 0.064 Uiso 1 1 calc R . . . .
C6A C 0.4337(4) 1.5446(3) 0.4858(2) 0.0564(11) Uani 1 1 d . . . . .
H6A H 0.466081 1.571062 0.527448 0.068 Uiso 1 1 calc R . . . .
C7A C 0.3425(3) 1.4948(3) 0.4840(2) 0.0507(10) Uani 1 1 d . . . . .
H7A H 0.314380 1.488836 0.524345 0.061 Uiso 1 1 calc R . . . .
C8A C 0.2939(3) 1.4549(3) 0.42489(19) 0.0436(9) Uani 1 1 d . . . . .
H8A H 0.233758 1.420388 0.424158 0.052 Uiso 1 1 calc R . . . .
C9A C 0.3340(3) 1.4657(2) 0.36572(19) 0.0393(9) Uani 1 1 d . . . . .
C10A C 0.2617(3) 1.2839(2) 0.2695(2) 0.0386(9) Uani 1 1 d . . . . .
C11A C 0.2876(3) 1.2342(3) 0.2025(2) 0.0417(9) Uani 1 1 d . . . . .
C12A C 0.3302(3) 1.1513(3) 0.1845(2) 0.0517(11) Uani 1 1 d . . . . .
H12A H 0.346981 1.120696 0.216625 0.062 Uiso 1 1 calc R . . . .
C13A C 0.3466(4) 1.1162(3) 0.1177(2) 0.0611(12) Uani 1 1 d . . . . .
H13A H 0.375153 1.060087 0.103661 0.073 Uiso 1 1 calc R . . . .
C14A C 0.3221(4) 1.1615(3) 0.0702(2) 0.0676(14) Uani 1 1 d . . . . .
H14A H 0.334980 1.136105 0.024715 0.081 Uiso 1 1 calc R . . . .
C15A C 0.2794(4) 1.2430(3) 0.0893(2) 0.0616(13) Uani 1 1 d . . . . .
H15A H 0.261896 1.273775 0.057293 0.074 Uiso 1 1 calc R . . . .
C16A C 0.2628(3) 1.2784(3) 0.1556(2) 0.0451(10) Uani 1 1 d . . . . .
C17A C 0.2155(3) 1.3623(3) 0.1892(2) 0.0435(9) Uani 1 1 d . . . . .
C18A C 0.1159(3) 1.3892(2) 0.29403(19) 0.0396(9) Uani 1 1 d . . . . .
C19A C 0.0322(3) 1.3321(2) 0.28435(18) 0.0385(9) Uani 1 1 d . . . . .
C20A C -0.0505(3) 1.3789(2) 0.32220(18) 0.0399(9) Uani 1 1 d . . . . .
C21A C -0.1532(3) 1.3579(3) 0.3312(2) 0.0478(10) Uani 1 1 d . . . . .
H21A H -0.182228 1.302873 0.309975 0.057 Uiso 1 1 calc R . . . .
C22A C -0.2089(3) 1.4200(3) 0.3717(2) 0.0549(11) Uani 1 1 d . . . . .
C23A C -0.1735(4) 1.5003(3) 0.4064(2) 0.0533(11) Uani 1 1 d . . . . .
H23A H -0.217336 1.539381 0.435535 0.064 Uiso 1 1 calc R . . . .
C24A C -0.0717(3) 1.5225(3) 0.3976(2) 0.0492(10) Uani 1 1 d . . . . .
H24A H -0.043414 1.577298 0.420089 0.059 Uiso 1 1 calc R . . . .
C25A C -0.0133(3) 1.4612(3) 0.3546(2) 0.0435(9) Uani 1 1 d . . . . .
C26A C 0.0324(3) 1.2435(2) 0.24097(17) 0.0373(9) Uani 1 1 d . . . . .
C27A C 0.0194(3) 1.2185(3) 0.16991(19) 0.0452(10) Uani 1 1 d . . . . .
C28A C -0.0006(4) 1.2627(3) 0.1221(2) 0.0641(13) Uani 1 1 d . . . . .
H28A H -0.008904 1.323606 0.134323 0.077 Uiso 1 1 calc R . . . .
C29A C -0.0081(5) 1.2168(4) 0.0561(2) 0.0797(17) Uani 1 1 d . . . . .
H29A H -0.021268 1.246923 0.023088 0.096 Uiso 1 1 calc R . . . .
C30A C 0.0030(4) 1.1287(4) 0.0374(2) 0.0778(17) Uani 1 1 d . . . . .
H30A H -0.003050 1.099258 -0.008319 0.093 Uiso 1 1 calc R . . . .
C31A C 0.0227(4) 1.0821(3) 0.0830(2) 0.0591(13) Uani 1 1 d . . . . .
H31A H 0.031626 1.021281 0.069815 0.071 Uiso 1 1 calc R . . . .
C32A C 0.0291(3) 1.1279(3) 0.14959(19) 0.0452(10) Uani 1 1 d . . . . .
C33A C 0.0464(3) 1.1681(2) 0.26096(18) 0.0375(9) Uani 1 1 d . . . . .
C34A C 0.0523(3) 1.1579(3) 0.33037(18) 0.0388(9) Uani 1 1 d . . . . .
H34A H 0.089843 1.210060 0.357831 0.047 Uiso 1 1 calc R . . . .
C35A C -0.0558(3) 1.1596(3) 0.35828(19) 0.0428(9) Uani 1 1 d . . . . .
C36A C -0.1386(3) 1.1174(3) 0.3205(2) 0.0589(12) Uani 1 1 d . . . . .
H36A H -0.128413 1.087503 0.275483 0.071 Uiso 1 1 calc R . . . .
C37A C -0.2365(4) 1.1178(4) 0.3471(3) 0.0755(16) Uani 1 1 d . . . . .
H37A H -0.292516 1.088717 0.320111 0.091 Uiso 1 1 calc R . . . .
C38A C -0.2521(5) 1.1595(5) 0.4110(3) 0.091(2) Uani 1 1 d . . . . .
H38A H -0.318698 1.159275 0.429455 0.110 Uiso 1 1 calc R . . . .
C39A C -0.1713(5) 1.2020(5) 0.4490(3) 0.094(2) Uani 1 1 d . . . . .
H39A H -0.182141 1.231053 0.494071 0.112 Uiso 1 1 calc R . . . .
C40A C -0.0743(4) 1.2034(4) 0.4229(2) 0.0656(14) Uani 1 1 d . . . . .
H40A H -0.019767 1.234979 0.449797 0.079 Uiso 1 1 calc R . . . .
C41A C 0.1128(3) 1.0788(3) 0.3390(2) 0.0455(10) Uani 1 1 d . . . . .
C42A C 0.2170(4) 1.0812(4) 0.3489(3) 0.0875(19) Uani 1 1 d . . . . .
H42A H 0.253232 1.132994 0.349106 0.105 Uiso 1 1 calc R . . . .
C43A C 0.2728(5) 1.0126(5) 0.3587(4) 0.096(2) Uani 1 1 d . . . . .
H43A H 0.345807 1.017882 0.364661 0.115 Uiso 1 1 calc R . . . .
C44A C 0.2271(5) 0.9401(4) 0.3601(3) 0.0853(18) Uani 1 1 d . . . . .
H44A H 0.265788 0.893515 0.368355 0.102 Uiso 1 1 calc R . . . .
C45A C 0.1229(7) 0.9331(4) 0.3494(5) 0.136(3) Uani 1 1 d . . . . .
H45A H 0.088055 0.880847 0.349559 0.164 Uiso 1 1 calc R . . . .
C46A C 0.0675(5) 1.0020(3) 0.3383(5) 0.115(3) Uani 1 1 d . . . . .
H46A H -0.004952 0.995267 0.329851 0.138 Uiso 1 1 calc R . . . .
F1B F 0.8018(2) 1.6270(3) 0.58857(18) 0.0972(11) Uani 1 1 d . . . . .
O2B O 0.2351(2) 1.55494(17) 0.67850(14) 0.0484(7) Uani 1 1 d . . . . .
O1B O 0.3382(2) 1.80502(18) 0.84435(15) 0.0596(8) Uani 1 1 d . . . . .
N1B N 0.0618(3) 1.8218(2) 0.7084(2) 0.0658(11) Uani 1 1 d . . . . .
H1B H 0.009586 1.856621 0.721674 0.079 Uiso 1 1 calc R . . . .
N2B N 0.4235(3) 1.7508(2) 0.66899(17) 0.0512(9) Uani 1 1 d . . . . .
H2B H 0.385626 1.792635 0.660916 0.061 Uiso 1 1 calc R . . . .
N3B N 0.4608(2) 1.4586(2) 0.78836(16) 0.0416(8) Uani 1 1 d . . . . .
H3B H 0.451446 1.403854 0.787314 0.050 Uiso 1 1 calc R . . . .
C1B C 0.2915(3) 1.7004(2) 0.7392(2) 0.0445(10) Uani 1 1 d . . . . .
C2B C 0.2072(3) 1.7477(3) 0.7121(2) 0.0501(10) Uani 1 1 d . . . . .
C3B C 0.1381(4) 1.8034(3) 0.7491(3) 0.0582(12) Uani 1 1 d . . . . .
H3BA H 0.142356 1.825828 0.795926 0.070 Uiso 1 1 calc R . . . .
C4B C 0.0790(4) 1.7780(3) 0.6437(3) 0.0649(14) Uani 1 1 d . . . . .
C5B C 0.0223(5) 1.7761(3) 0.5861(3) 0.087(2) Uani 1 1 d . . . . .
H5B H -0.040475 1.807027 0.587394 0.105 Uiso 1 1 calc R . . . .
C6B C 0.0602(6) 1.7278(4) 0.5268(4) 0.130(4) Uani 1 1 d . . . . .
H6B H 0.023950 1.726061 0.486359 0.156 Uiso 1 1 calc R . . . .
C7B C 0.1532(7) 1.6808(4) 0.5262(3) 0.132(4) Uani 1 1 d . . . . .
H7B H 0.178962 1.648507 0.484970 0.158 Uiso 1 1 calc R . . . .
C8B C 0.2067(5) 1.6810(3) 0.5837(3) 0.088(2) Uani 1 1 d . . . . .
H8B H 0.266951 1.646865 0.582587 0.106 Uiso 1 1 calc R . . . .
C9B C 0.1717(4) 1.7316(3) 0.6437(3) 0.0636(13) Uani 1 1 d . . . . .
C10B C 0.2980(3) 1.7363(3) 0.8157(2) 0.0491(10) Uani 1 1 d . . . . .
C11B C 0.2502(3) 1.6717(3) 0.8459(2) 0.0497(10) Uani 1 1 d . . . . .
C12B C 0.2339(4) 1.6770(3) 0.9118(2) 0.0636(13) Uani 1 1 d . . . . .
H12B H 0.254080 1.727024 0.945380 0.076 Uiso 1 1 calc R . . . .
C13B C 0.1864(4) 1.6058(4) 0.9280(3) 0.0680(14) Uani 1 1 d . . . . .
H13B H 0.172236 1.608042 0.972876 0.082 Uiso 1 1 calc R . . . .
C14B C 0.1606(4) 1.5331(3) 0.8785(3) 0.0646(13) Uani 1 1 d . . . . .
H14B H 0.130139 1.485287 0.890364 0.078 Uiso 1 1 calc R . . . .
C15B C 0.1773(3) 1.5272(3) 0.8130(2) 0.0539(11) Uani 1 1 d . . . . .
H15B H 0.159223 1.476401 0.779679 0.065 Uiso 1 1 calc R . . . .
C16B C 0.2218(3) 1.5984(3) 0.7968(2) 0.0476(10) Uani 1 1 d . . . . .
C17B C 0.2482(3) 1.6077(2) 0.7314(2) 0.0424(9) Uani 1 1 d . . . . .
C18B C 0.3955(3) 1.6970(2) 0.7081(2) 0.0430(9) Uani 1 1 d . . . . .
C19B C 0.5197(4) 1.7283(3) 0.64495(19) 0.0471(10) Uani 1 1 d . . . . .
C20B C 0.5772(5) 1.7639(3) 0.6020(2) 0.0611(13) Uani 1 1 d . . . . .
H20B H 0.551887 1.810380 0.585868 0.073 Uiso 1 1 calc R . . . .
C21B C 0.6721(5) 1.7279(3) 0.5846(2) 0.0695(15) Uani 1 1 d . . . . .
H21B H 0.713917 1.749350 0.555331 0.083 Uiso 1 1 calc R . . . .
C22B C 0.7072(4) 1.6611(4) 0.6091(3) 0.0684(14) Uani 1 1 d . . . . .
C23B C 0.6529(3) 1.6256(3) 0.6524(2) 0.0561(12) Uani 1 1 d . . . . .
H23B H 0.679817 1.579571 0.668522 0.067 Uiso 1 1 calc R . . . .
C24B C 0.5558(3) 1.6613(3) 0.6709(2) 0.0446(10) Uani 1 1 d . . . . .
C25B C 0.4756(3) 1.6417(2) 0.71215(19) 0.0419(9) Uani 1 1 d . . . . .
C26B C 0.4767(3) 1.5794(2) 0.75369(19) 0.0382(9) Uani 1 1 d . . . . .
C27B C 0.4913(3) 1.6015(2) 0.8245(2) 0.0424(9) Uani 1 1 d . . . . .
C28B C 0.5155(4) 1.6769(3) 0.8731(2) 0.0590(12) Uani 1 1 d . . . . .
H28B H 0.526768 1.729540 0.861136 0.071 Uiso 1 1 calc R . . . .
C29B C 0.5230(5) 1.6745(4) 0.9386(3) 0.0757(16) Uani 1 1 d . . . . .
H29B H 0.539368 1.726056 0.971714 0.091 Uiso 1 1 calc R . . . .
C30B C 0.5073(4) 1.5985(4) 0.9572(2) 0.0700(14) Uani 1 1 d . . . . .
H30B H 0.511732 1.599271 1.002828 0.084 Uiso 1 1 calc R . . . .
C31B C 0.4852(3) 1.5218(3) 0.9109(2) 0.0522(11) Uani 1 1 d . . . . .
H31B H 0.475125 1.469696 0.923834 0.063 Uiso 1 1 calc R . . . .
C32B C 0.4783(3) 1.5236(3) 0.84485(19) 0.0406(9) Uani 1 1 d . . . . .
C33B C 0.4601(3) 1.4918(2) 0.73308(19) 0.0382(9) Uani 1 1 d . . . . .
C34B C 0.4532(3) 1.4353(2) 0.66382(19) 0.0379(9) Uani 1 1 d . . . . .
H34B H 0.417764 1.470324 0.636671 0.045 Uiso 1 1 calc R . . . .
C35B C 0.5614(3) 1.4161(3) 0.63495(19) 0.0415(9) Uani 1 1 d . . . . .
C36B C 0.5750(4) 1.4084(3) 0.5682(2) 0.0560(12) Uani 1 1 d . . . . .
H36B H 0.517312 1.412218 0.540151 0.067 Uiso 1 1 calc R . . . .
C37B C 0.6743(4) 1.3948(4) 0.5422(2) 0.0754(16) Uani 1 1 d . . . . .
H37B H 0.684624 1.391310 0.496617 0.090 Uiso 1 1 calc R . . . .
C38B C 0.7577(4) 1.3866(4) 0.5830(3) 0.0780(17) Uani 1 1 d . . . . .
H38B H 0.824814 1.376368 0.565038 0.094 Uiso 1 1 calc R . . . .
C39B C 0.7443(3) 1.3929(4) 0.6478(3) 0.0651(13) Uani 1 1 d . . . . .
H39B H 0.801883 1.387315 0.675472 0.078 Uiso 1 1 calc R . . . .
C40B C 0.6457(3) 1.4075(3) 0.6746(2) 0.0470(10) Uani 1 1 d . . . . .
H40B H 0.636569 1.411652 0.720426 0.056 Uiso 1 1 calc R . . . .
C41B C 0.3873(3) 1.3537(2) 0.6553(2) 0.0402(9) Uani 1 1 d . . . . .
C42B C 0.4293(4) 1.2767(3) 0.6608(3) 0.0713(15) Uani 1 1 d . . . . .
H42B H 0.500973 1.274426 0.671260 0.086 Uiso 1 1 calc R . . . .
C43B C 0.3687(4) 1.2026(3) 0.6514(3) 0.0840(18) Uani 1 1 d . . . . .
H43B H 0.398976 1.150446 0.656008 0.101 Uiso 1 1 calc R . . . .
C44B C 0.2657(4) 1.2043(3) 0.6355(3) 0.0659(13) Uani 1 1 d . . . . .
H44B H 0.224733 1.153146 0.627449 0.079 Uiso 1 1 calc R . . . .
C45B C 0.2224(4) 1.2802(3) 0.6313(3) 0.0658(14) Uani 1 1 d . . . . .
H45B H 0.150403 1.282678 0.621936 0.079 Uiso 1 1 calc R . . . .
C46B C 0.2842(3) 1.3542(3) 0.6407(3) 0.0562(12) Uani 1 1 d . . . . .
H46B H 0.253441 1.406429 0.636732 0.067 Uiso 1 1 calc R . . . .
F1C F -0.8125(2) 0.6412(2) 0.09710(15) 0.0855(9) Uani 1 1 d . . . . .
O1C O -0.3315(2) 0.60057(19) 0.32885(13) 0.0497(7) Uani 1 1 d . . . . .
O2C O -0.2278(2) 0.77985(18) 0.19278(15) 0.0523(7) Uani 1 1 d . . . . .
N1C N -0.0575(3) 0.5166(3) 0.1886(2) 0.0640(11) Uani 1 1 d . . . . .
H1C H -0.004199 0.487768 0.198361 0.077 Uiso 1 1 calc R . . . .
N2C N -0.4203(3) 0.5666(2) 0.16071(16) 0.0440(8) Uani 1 1 d . . . . .
H2C H -0.382111 0.519887 0.149617 0.053 Uiso 1 1 calc R . . . .
N3C N -0.4561(2) 0.9332(2) 0.29686(16) 0.0421(8) Uani 1 1 d . . . . .
H3C H -0.448651 0.988306 0.298242 0.050 Uiso 1 1 calc R . . . .
C1C C -0.2840(3) 0.6580(2) 0.23529(18) 0.0365(8) Uani 1 1 d . . . . .
C2C C -0.2002(3) 0.5958(2) 0.20140(19) 0.0395(9) Uani 1 1 d . . . . .
C3C C -0.1294(4) 0.5588(3) 0.2328(2) 0.0539(11) Uani 1 1 d . . . . .
H3CA H -0.128968 0.561441 0.278876 0.065 Uiso 1 1 calc R . . . .
C4C C -0.0819(4) 0.5266(3) 0.1273(2) 0.0523(11) Uani 1 1 d . . . . .
C5C C -0.0335(4) 0.4958(3) 0.0668(3) 0.0659(14) Uani 1 1 d . . . . .
H5C H 0.027679 0.462431 0.063534 0.079 Uiso 1 1 calc R . . . .
C6C C -0.0770(5) 0.5154(4) 0.0125(3) 0.0760(16) Uani 1 1 d . . . . .
H6C H -0.045708 0.495002 -0.029423 0.091 Uiso 1 1 calc R . . . .
C7C C -0.1666(5) 0.5649(3) 0.0169(2) 0.0675(14) Uani 1 1 d . . . . .
H7C H -0.194862 0.577247 -0.022013 0.081 Uiso 1 1 calc R . . . .
C8C C -0.2146(4) 0.5959(3) 0.0760(2) 0.0521(11) Uani 1 1 d . . . . .
H8C H -0.274962 0.630194 0.078351 0.063 Uiso 1 1 calc R . . . .
C9C C -0.1730(3) 0.5762(2) 0.13339(19) 0.0408(9) Uani 1 1 d . . . . .
C10C C -0.2890(3) 0.6565(3) 0.30838(19) 0.0405(9) Uani 1 1 d . . . . .
C11C C -0.2370(3) 0.7346(3) 0.34909(19) 0.0440(10) Uani 1 1 d . . . . .
C12C C -0.2159(4) 0.7569(3) 0.4170(2) 0.0618(13) Uani 1 1 d . . . . .
H12C H -0.231558 0.718550 0.443546 0.074 Uiso 1 1 calc R . . . .
C13C C -0.1716(4) 0.8366(4) 0.4444(3) 0.0783(16) Uani 1 1 d . . . . .
H13C H -0.153663 0.852333 0.490331 0.094 Uiso 1 1 calc R . . . .
C14C C -0.1526(4) 0.8942(4) 0.4070(3) 0.0809(18) Uani 1 1 d . . . . .
H14C H -0.125956 0.950041 0.428270 0.097 Uiso 1 1 calc R . . . .
C15C C -0.1717(4) 0.8721(3) 0.3384(3) 0.0675(14) Uani 1 1 d . . . . .
H15C H -0.156429 0.911140 0.312321 0.081 Uiso 1 1 calc R . . . .
C16C C -0.2140(3) 0.7904(3) 0.3100(2) 0.0465(10) Uani 1 1 d . . . . .
C17C C -0.2409(3) 0.7506(2) 0.2399(2) 0.0420(9) Uani 1 1 d . . . . .
C18C C -0.3896(3) 0.6447(2) 0.20315(18) 0.0364(8) Uani 1 1 d . . . . .
C19C C -0.4705(3) 0.7026(2) 0.21100(17) 0.0352(8) Uani 1 1 d . . . . .
C20C C -0.5545(3) 0.6575(2) 0.16957(17) 0.0386(9) Uani 1 1 d . . . . .
C21C C -0.6538(3) 0.6815(3) 0.1555(2) 0.0481(10) Uani 1 1 d . . . . .
H21C H -0.679024 0.737706 0.174976 0.058 Uiso 1 1 calc R . . . .
C22C C -0.7143(4) 0.6202(3) 0.1120(2) 0.0594(12) Uani 1 1 d . . . . .
C23C C -0.6812(4) 0.5378(3) 0.0827(2) 0.0621(13) Uani 1 1 d . . . . .
H23C H -0.726298 0.497979 0.053311 0.074 Uiso 1 1 calc R . . . .
C24C C -0.5831(4) 0.5131(3) 0.0959(2) 0.0546(11) Uani 1 1 d . . . . .
H24C H -0.559313 0.456455 0.076286 0.066 Uiso 1 1 calc R . . . .
C25C C -0.5197(3) 0.5738(3) 0.13885(18) 0.0430(9) Uani 1 1 d . . . . .
C26C C -0.4700(3) 0.7897(2) 0.25649(17) 0.0335(8) Uani 1 1 d . . . . .
C27C C -0.4799(3) 0.8106(2) 0.32716(17) 0.0362(8) Uani 1 1 d . . . . .
C28C C -0.4980(3) 0.7615(3) 0.37303(19) 0.0468(10) Uani 1 1 d . . . . .
H28C H -0.507101 0.700648 0.358288 0.056 Uiso 1 1 calc R . . . .
C29C C -0.5024(4) 0.8025(3) 0.4390(2) 0.0542(11) Uani 1 1 d . . . . .
H29C H -0.515008 0.769543 0.470013 0.065 Uiso 1 1 calc R . . . .
C30C C -0.4888(3) 0.8917(3) 0.4616(2) 0.0547(11) Uani 1 1 d . . . . .
H30C H -0.490312 0.918131 0.507924 0.066 Uiso 1 1 calc R . . . .
C31C C -0.4731(3) 0.9424(3) 0.4180(2) 0.0501(11) Uani 1 1 d . . . . .
H31C H -0.465426 1.003379 0.433288 0.060 Uiso 1 1 calc R . . . .
C32C C -0.4691(3) 0.9010(2) 0.35139(19) 0.0392(9) Uani 1 1 d . . . . .
C33C C -0.4565(3) 0.8667(2) 0.23984(17) 0.0357(8) Uani 1 1 d . . . . .
C34C C -0.4506(3) 0.8821(2) 0.17191(19) 0.0389(9) Uani 1 1 d . . . . .
H34C H -0.417638 0.829669 0.143197 0.047 Uiso 1 1 calc R . . . .
C35C C -0.5573(3) 0.8882(2) 0.14119(19) 0.0400(9) Uani 1 1 d . . . . .
C36C C -0.5691(3) 0.8703(2) 0.07298(19) 0.0454(10) Uani 1 1 d . . . . .
H36C H -0.510362 0.854323 0.046058 0.054 Uiso 1 1 calc R . . . .
C37C C -0.6656(4) 0.8753(3) 0.0428(2) 0.0565(12) Uani 1 1 d . . . . .
H37C H -0.672254 0.863035 -0.004143 0.068 Uiso 1 1 calc R . . . .
C38C C -0.7506(4) 0.8981(3) 0.0816(3) 0.0615(12) Uani 1 1 d . . . . .
H38C H -0.816664 0.900353 0.061399 0.074 Uiso 1 1 calc R . . . .
C39C C -0.7405(3) 0.9178(3) 0.1502(3) 0.0582(12) Uani 1 1 d . . . . .
H39C H -0.799408 0.934891 0.176770 0.070 Uiso 1 1 calc R . . . .
C40C C -0.6445(3) 0.9126(3) 0.1800(2) 0.0465(10) Uani 1 1 d . . . . .
H40C H -0.638015 0.925707 0.226991 0.056 Uiso 1 1 calc R . . . .
C41C C -0.3824(3) 0.9585(3) 0.1687(2) 0.0472(10) Uani 1 1 d . . . . .
C42C C -0.4173(4) 1.0421(3) 0.1891(3) 0.0628(13) Uani 1 1 d . . . . .
H42C H -0.485422 1.053046 0.205296 0.075 Uiso 1 1 calc R . . . .
C43C C -0.3522(5) 1.1106(4) 0.1858(3) 0.0807(17) Uani 1 1 d . . . . .
H43C H -0.376041 1.168171 0.200863 0.097 Uiso 1 1 calc R . . . .
C44C C -0.2555(4) 1.0964(4) 0.1614(3) 0.0792(17) Uani 1 1 d . . . . .
H44C H -0.212545 1.143764 0.159004 0.095 Uiso 1 1 calc R . . . .
C45C C -0.2197(4) 1.0133(4) 0.1401(3) 0.0785(17) Uani 1 1 d . . . . .
H45C H -0.152075 1.003003 0.122994 0.094 Uiso 1 1 calc R . . . .
C46C C -0.2833(3) 0.9444(3) 0.1438(2) 0.0595(12) Uani 1 1 d . . . . .
H46C H -0.258562 0.887008 0.129063 0.071 Uiso 1 1 calc R . . . .
O1S O 0.3895(7) 0.8962(6) 0.6167(4) 0.236(5) Uani 1 1 d . . . . .
C1S C 0.2666(5) 0.9777(3) 0.6823(3) 0.0744(15) Uani 1 1 d . . . . .
H1SA H 0.220181 0.936182 0.694710 0.112 Uiso 1 1 calc GR . . . .
H1SB H 0.227374 1.028970 0.679469 0.112 Uiso 1 1 calc GR . . . .
H1SC H 0.322145 0.994647 0.715893 0.112 Uiso 1 1 calc GR . . . .
C2S C 0.3120(5) 0.9374(3) 0.6169(3) 0.0736(16) Uani 1 1 d . . . . .
C3S C 0.2744(6) 0.9533(7) 0.5566(4) 0.148(4) Uani 1 1 d . . . . .
H3SA H 0.332981 0.958608 0.528697 0.222 Uiso 1 1 calc GR . . . .
H3SB H 0.234879 1.006958 0.566397 0.222 Uiso 1 1 calc GR . . . .
H3SC H 0.229593 0.905164 0.533072 0.222 Uiso 1 1 calc GR . . . .
O2S O 0.4912(3) 1.1214(2) 0.3504(3) 0.1050(16) Uani 1 1 d . . . . .
C4S C 0.4272(8) 1.2172(6) 0.4490(5) 0.162(4) Uani 1 1 d . . . . .
H4SA H 0.383112 1.168776 0.452706 0.243 Uiso 1 1 calc GR . . . .
H4SB H 0.384940 1.268882 0.453298 0.243 Uiso 1 1 calc GR . . . .
H4SC H 0.480652 1.228191 0.484242 0.243 Uiso 1 1 calc GR . . . .
C5S C 0.4781(5) 1.1950(4) 0.3821(5) 0.119(3) Uani 1 1 d . . . . .
C6S C 0.5128(5) 1.2668(5) 0.3574(7) 0.194(6) Uani 1 1 d . . . . .
H6SA H 0.585582 1.279794 0.370265 0.291 Uiso 1 1 calc GR . . . .
H6SB H 0.470732 1.317605 0.376240 0.291 Uiso 1 1 calc GR . . . .
H6SC H 0.505419 1.251510 0.308878 0.291 Uiso 1 1 calc GR . . . .
O3S O 0.5049(3) 1.2968(2) -0.1666(2) 0.0787(11) Uani 1 1 d . . . . .
C10S C 0.5261(5) 1.2317(5) -0.0799(3) 0.0955(19) Uani 1 1 d . . . . .
H10A H 0.585730 1.194922 -0.077520 0.143 Uiso 1 1 calc GR . . . .
H10B H 0.465712 1.210012 -0.061251 0.143 Uiso 1 1 calc GR . . . .
H10C H 0.541836 1.291036 -0.054497 0.143 Uiso 1 1 calc GR . . . .
C11S C 0.5038(3) 1.2304(4) -0.1491(3) 0.0646(13) Uani 1 1 d . . . . .
C12S C 0.4771(4) 1.1447(4) -0.1966(3) 0.0785(16) Uani 1 1 d . . . . .
H12D H 0.402949 1.132781 -0.194523 0.118 Uiso 1 1 calc GR . . . .
H12E H 0.516925 1.098993 -0.184256 0.118 Uiso 1 1 calc GR . . . .
H12F H 0.494047 1.146488 -0.241772 0.118 Uiso 1 1 calc GR . . . .
O4S O 0.0091(3) 1.3969(3) 0.6462(2) 0.0882(12) Uani 1 1 d . . . . .
C7S C -0.0135(5) 1.5464(5) 0.6628(4) 0.110(2) Uani 1 1 d . . . . .
H7SA H -0.088310 1.554032 0.658493 0.165 Uiso 1 1 calc GR . . . .
H7SB H 0.023307 1.589928 0.646144 0.165 Uiso 1 1 calc GR . . . .
H7SC H 0.005552 1.553148 0.709573 0.165 Uiso 1 1 calc GR . . . .
C8S C 0.0151(4) 1.4591(5) 0.6237(3) 0.0806(17) Uani 1 1 d . . . . .
C9S C 0.0506(6) 1.4495(6) 0.5545(4) 0.119(3) Uani 1 1 d . . . . .
H9SA H 0.070433 1.389467 0.535225 0.179 Uiso 1 1 calc GR . . . .
H9SB H 0.110296 1.487679 0.555244 0.179 Uiso 1 1 calc GR . . . .
H9SC H -0.005737 1.465095 0.527759 0.179 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 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'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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
C18 N1 H1 125.8 . . ?
C18 N1 C25 108.4(3) . . ?
C25 N1 H1 125.8 . . ?
C3 N2 H2 125.3 . . ?
C3 N2 C4 109.4(4) . . ?
C4 N2 H2 125.3 . . ?
C32 N3 H3 125.3 . . ?
C33 N3 H3 125.3 . . ?
C33 N3 C32 109.4(3) . . ?
C2 C1 C10 110.3(3) . . ?
C2 C1 C17 106.7(3) . . ?
C10 C1 C17 101.8(3) . . ?
C18 C1 C2 115.5(3) . . ?
C18 C1 C10 111.1(3) . . ?
C18 C1 C17 110.4(3) . . ?
C3 C2 C1 125.8(4) . . ?
C3 C2 C9 107.1(4) . . ?
C9 C2 C1 126.5(3) . . ?
N2 C3 H3A 125.0 . . ?
C2 C3 N2 109.9(4) . . ?
C2 C3 H3A 125.1 . . ?
N2 C4 C5 131.0(4) . . ?
N2 C4 C9 107.2(4) . . ?
C5 C4 C9 121.8(5) . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.8 . . ?
C5 C6 H6 119.2 . . ?
C5 C6 C7 121.5(5) . . ?
C7 C6 H6 119.2 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C4 C9 C2 106.4(4) . . ?
C8 C9 C2 135.0(4) . . ?
C8 C9 C4 118.6(4) . . ?
O1 C10 C1 123.7(4) . . ?
O1 C10 C11 127.6(4) . . ?
C11 C10 C1 108.6(3) . . ?
C12 C11 C10 128.9(4) . . ?
C16 C11 C10 110.4(3) . . ?
C16 C11 C12 120.6(4) . . ?
C11 C12 H12 121.4 . . ?
C13 C12 C11 117.1(5) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 H13 118.9 . . ?
C14 C13 C12 122.2(5) . . ?
C14 C13 H13 118.9 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.6(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 121.1 . . ?
C16 C15 C14 117.7(5) . . ?
C16 C15 H15 121.1 . . ?
C11 C16 C17 110.7(4) . . ?
C15 C16 C11 121.8(4) . . ?
C15 C16 C17 127.5(4) . . ?
O2 C17 C1 123.8(3) . . ?
O2 C17 C16 127.9(4) . . ?
C16 C17 C1 108.2(3) . . ?
N1 C18 C1 122.1(3) . . ?
N1 C18 C19 109.7(3) . . ?
C19 C18 C1 128.2(3) . . ?
C18 C19 C20 106.9(3) . . ?
C18 C19 C26 124.7(3) . . ?
C20 C19 C26 128.3(3) . . ?
C21 C20 C19 133.7(4) . . ?
C25 C20 C19 107.4(3) . . ?
C25 C20 C21 118.8(4) . . ?
C20 C21 H21 121.9 . . ?
C22 C21 C20 116.3(4) . . ?
C22 C21 H21 121.9 . . ?
F1 C22 C23 116.4(4) . . ?
C21 C22 F1 118.4(4) . . ?
C21 C22 C23 125.2(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 121.4 . . ?
C23 C24 C25 117.2(4) . . ?
C25 C24 H24 121.4 . . ?
N1 C25 C20 107.5(3) . . ?
C24 C25 N1 129.4(4) . . ?
C24 C25 C20 123.0(4) . . ?
C27 C26 C19 125.7(3) . . ?
C33 C26 C19 127.2(3) . . ?
C33 C26 C27 107.0(3) . . ?
C28 C27 C26 134.9(4) . . ?
C28 C27 C32 118.3(3) . . ?
C32 C27 C26 106.8(3) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.4 . . ?
C28 C29 C30 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(4) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 121.3 . . ?
C30 C31 C32 117.5(4) . . ?
C32 C31 H31 121.3 . . ?
N3 C32 C27 107.3(3) . . ?
N3 C32 C31 130.5(4) . . ?
C31 C32 C27 122.1(4) . . ?
N3 C33 C34 122.3(3) . . ?
C26 C33 N3 109.4(3) . . ?
C26 C33 C34 128.1(3) . . ?
C33 C34 H34 106.2 . . ?
C33 C34 C35 111.5(3) . . ?
C33 C34 C41 114.9(3) . . ?
C35 C34 H34 106.2 . . ?
C41 C34 H34 106.2 . . ?
C41 C34 C35 111.1(3) . . ?
C36 C35 C34 118.6(3) . . ?
C36 C35 C40 118.8(3) . . ?
C40 C35 C34 122.7(3) . . ?
C35 C36 H36 119.7 . . ?
C35 C36 C37 120.5(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.7(4) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.6(4) . . ?
C39 C38 H38 120.2 . . ?
C38 C39 H39 120.3 . . ?
C38 C39 C40 119.4(4) . . ?
C40 C39 H39 120.3 . . ?
C35 C40 C39 120.9(4) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 119.5 . . ?
C42 C41 C34 120.6(4) . . ?
C46 C41 C34 122.2(3) . . ?
C46 C41 C42 117.1(4) . . ?
C41 C42 H42 119.3 . . ?
C43 C42 C41 121.3(4) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(5) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C45 119.9(5) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(5) . . ?
C46 C45 H45 119.8 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(4) . . ?
C45 C46 H46 119.6 . . ?
C3A N1A H1A 125.3 . . ?
C4A N1A H1A 125.3 . . ?
C4A N1A C3A 109.4(3) . . ?
C18A N2A H2A 125.4 . . ?
C18A N2A C25A 109.2(3) . . ?
C25A N2A H2A 125.4 . . ?
C32A N3A H3AA 124.9 . . ?
C33A N3A H3AA 124.9 . . ?
C33A N3A C32A 110.2(3) . . ?
C2A C1A C10A 105.3(3) . . ?
C2A C1A C17A 110.2(3) . . ?
C17A C1A C10A 102.1(3) . . ?
C18A C1A C2A 116.5(3) . . ?
C18A C1A C10A 110.9(3) . . ?
C18A C1A C17A 110.8(3) . . ?
C3A C2A C1A 124.7(4) . . ?
C3A C2A C9A 107.3(3) . . ?
C9A C2A C1A 127.3(3) . . ?
N1A C3A C2A 109.5(4) . . ?
N1A C3A H3AB 125.2 . . ?
C2A C3A H3AB 125.2 . . ?
N1A C4A C5A 130.2(4) . . ?
N1A C4A C9A 108.0(3) . . ?
C5A C4A C9A 121.8(4) . . ?
C4A C5A H5A 121.0 . . ?
C6A C5A C4A 118.1(4) . . ?
C6A C5A H5A 121.0 . . ?
C5A C6A H6A 119.3 . . ?
C5A C6A C7A 121.3(4) . . ?
C7A C6A H6A 119.3 . . ?
C6A C7A H7A 119.5 . . ?
C8A C7A C6A 121.1(4) . . ?
C8A C7A H7A 119.5 . . ?
C7A C8A H8A 120.4 . . ?
C7A C8A C9A 119.3(4) . . ?
C9A C8A H8A 120.4 . . ?
C4A C9A C2A 105.8(3) . . ?
C8A C9A C2A 135.8(4) . . ?
C8A C9A C4A 118.4(4) . . ?
O1A C10A C1A 124.3(3) . . ?
O1A C10A C11A 127.5(4) . . ?
C11A C10A C1A 108.1(3) . . ?
C12A C11A C10A 126.9(4) . . ?
C16A C11A C10A 111.7(3) . . ?
C16A C11A C12A 121.4(4) . . ?
C11A C12A H12A 121.5 . . ?
C13A C12A C11A 117.0(4) . . ?
C13A C12A H12A 121.5 . . ?
C12A C13A H13A 119.2 . . ?
C12A C13A C14A 121.6(4) . . ?
C14A C13A H13A 119.2 . . ?
C13A C14A H14A 119.8 . . ?
C15A C14A C13A 120.4(4) . . ?
C15A C14A H14A 119.8 . . ?
C14A C15A H15A 120.8 . . ?
C16A C15A C14A 118.4(5) . . ?
C16A C15A H15A 120.8 . . ?
C11A C16A C17A 109.0(3) . . ?
C15A C16A C11A 121.3(4) . . ?
C15A C16A C17A 129.6(4) . . ?
O2A C17A C1A 124.6(4) . . ?
O2A C17A C16A 126.7(4) . . ?
C16A C17A C1A 108.7(3) . . ?
N2A C18A C1A 122.9(3) . . ?
N2A C18A C19A 109.5(3) . . ?
C19A C18A C1A 127.6(3) . . ?
C18A C19A C20A 105.9(3) . . ?
C18A C19A C26A 124.6(4) . . ?
C20A C19A C26A 129.4(3) . . ?
C21A C20A C19A 133.2(4) . . ?
C21A C20A C25A 118.7(4) . . ?
C25A C20A C19A 108.1(3) . . ?
C20A C21A H21A 121.9 . . ?
C22A C21A C20A 116.3(4) . . ?
C22A C21A H21A 121.9 . . ?
C21A C22A F1A 118.4(4) . . ?
C21A C22A C23A 126.5(4) . . ?
C23A C22A F1A 115.1(4) . . ?
C22A C23A H23A 121.1 . . ?
C22A C23A C24A 117.9(4) . . ?
C24A C23A H23A 121.1 . . ?
C23A C24A H24A 121.5 . . ?
C25A C24A C23A 117.1(4) . . ?
C25A C24A H24A 121.5 . . ?
N2A C25A C20A 107.2(3) . . ?
C24A C25A N2A 129.3(4) . . ?
C24A C25A C20A 123.5(4) . . ?
C27A C26A C19A 126.9(4) . . ?
C33A C26A C19A 126.4(3) . . ?
C33A C26A C27A 106.8(3) . . ?
C28A C27A C26A 134.4(4) . . ?
C28A C27A C32A 118.6(4) . . ?
C32A C27A C26A 107.0(3) . . ?
C27A C28A H28A 120.5 . . ?
C29A C28A C27A 119.0(5) . . ?
C29A C28A H28A 120.5 . . ?
C28A C29A H29A 119.3 . . ?
C30A C29A C28A 121.4(5) . . ?
C30A C29A H29A 119.3 . . ?
C29A C30A H30A 119.2 . . ?
C31A C30A C29A 121.7(5) . . ?
C31A C30A H30A 119.2 . . ?
C30A C31A H31A 121.4 . . ?
C30A C31A C32A 117.1(5) . . ?
C32A C31A H31A 121.4 . . ?
N3A C32A C27A 107.2(3) . . ?
N3A C32A C31A 130.6(4) . . ?
C31A C32A C27A 122.2(4) . . ?
N3A C33A C26A 108.8(3) . . ?
N3A C33A C34A 123.1(3) . . ?
C26A C33A C34A 127.9(3) . . ?
C33A C34A H34A 106.6 . . ?
C33A C34A C35A 110.1(3) . . ?
C33A C34A C41A 115.2(3) . . ?
C35A C34A H34A 106.6 . . ?
C35A C34A C41A 111.1(3) . . ?
C41A C34A H34A 106.6 . . ?
C36A C35A C34A 121.9(3) . . ?
C40A C35A C34A 120.7(4) . . ?
C40A C35A C36A 117.4(4) . . ?
C35A C36A H36A 119.3 . . ?
C35A C36A C37A 121.3(5) . . ?
C37A C36A H36A 119.3 . . ?
C36A C37A H37A 120.0 . . ?
C38A C37A C36A 120.1(5) . . ?
C38A C37A H37A 120.0 . . ?
C37A C38A H38A 120.3 . . ?
C37A C38A C39A 119.4(5) . . ?
C39A C38A H38A 120.3 . . ?
C38A C39A H39A 119.5 . . ?
C38A C39A C40A 121.1(5) . . ?
C40A C39A H39A 119.5 . . ?
C35A C40A C39A 120.6(5) . . ?
C35A C40A H40A 119.7 . . ?
C39A C40A H40A 119.7 . . ?
C42A C41A C34A 122.0(4) . . ?
C46A C41A C34A 123.6(4) . . ?
C46A C41A C42A 114.4(5) . . ?
C41A C42A H42A 118.3 . . ?
C41A C42A C43A 123.4(5) . . ?
C43A C42A H42A 118.3 . . ?
C42A C43A H43A 119.4 . . ?
C44A C43A C42A 121.2(6) . . ?
C44A C43A H43A 119.4 . . ?
C43A C44A H44A 120.8 . . ?
C43A C44A C45A 118.3(6) . . ?
C45A C44A H44A 120.8 . . ?
C44A C45A H45A 119.9 . . ?
C44A C45A C46A 120.1(7) . . ?
C46A C45A H45A 119.9 . . ?
C41A C46A C45A 122.5(6) . . ?
C41A C46A H46A 118.7 . . ?
C45A C46A H46A 118.7 . . ?
C3B N1B H1B 125.0 . . ?
C3B N1B C4B 110.0(4) . . ?
C4B N1B H1B 125.0 . . ?
C18B N2B H2B 125.7 . . ?
C19B N2B H2B 125.7 . . ?
C19B N2B C18B 108.7(3) . . ?
C32B N3B H3B 124.9 . . ?
C32B N3B C33B 110.2(3) . . ?
C33B N3B H3B 124.9 . . ?
C2B C1B C10B 108.6(3) . . ?
C2B C1B C17B 105.4(3) . . ?
C10B C1B C17B 102.2(3) . . ?
C18B C1B C2B 116.9(4) . . ?
C18B C1B C10B 112.2(3) . . ?
C18B C1B C17B 110.4(3) . . ?
C3B C2B C1B 125.7(4) . . ?
C3B C2B C9B 106.5(4) . . ?
C9B C2B C1B 126.9(4) . . ?
N1B C3B H3BA 125.2 . . ?
C2B C3B N1B 109.6(4) . . ?
C2B C3B H3BA 125.2 . . ?
N1B C4B C5B 130.4(5) . . ?
N1B C4B C9B 107.0(4) . . ?
C5B C4B C9B 122.6(5) . . ?
C4B C5B H5B 121.1 . . ?
C6B C5B C4B 117.9(5) . . ?
C6B C5B H5B 121.1 . . ?
C5B C6B H6B 120.0 . . ?
C5B C6B C7B 120.0(6) . . ?
C7B C6B H6B 120.0 . . ?
C6B C7B H7B 119.2 . . ?
C8B C7B C6B 121.6(6) . . ?
C8B C7B H7B 119.2 . . ?
C7B C8B H8B 120.4 . . ?
C7B C8B C9B 119.2(5) . . ?
C9B C8B H8B 120.4 . . ?
C4B C9B C2B 106.9(4) . . ?
C8B C9B C2B 134.4(4) . . ?
C8B C9B C4B 118.7(5) . . ?
O1B C10B C1B 124.6(4) . . ?
O1B C10B C11B 127.4(4) . . ?
C11B C10B C1B 108.0(3) . . ?
C12B C11B C10B 128.9(4) . . ?
C12B C11B C16B 121.2(4) . . ?
C16B C11B C10B 109.9(4) . . ?
C11B C12B H12B 121.1 . . ?
C11B C12B C13B 117.9(4) . . ?
C13B C12B H12B 121.1 . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B C12B 119.9(5) . . ?
C14B C13B H13B 120.1 . . ?
C13B C14B H14B 118.8 . . ?
C15B C14B C13B 122.4(5) . . ?
C15B C14B H14B 118.8 . . ?
C14B C15B H15B 121.1 . . ?
C14B C15B C16B 117.7(4) . . ?
C16B C15B H15B 121.1 . . ?
C11B C16B C15B 120.8(4) . . ?
C11B C16B C17B 111.0(4) . . ?
C15B C16B C17B 128.1(4) . . ?
O2B C17B C1B 124.1(4) . . ?
O2B C17B C16B 127.4(4) . . ?
C16B C17B C1B 108.4(3) . . ?
N2B C18B C1B 122.9(4) . . ?
N2B C18B C25B 109.8(4) . . ?
C25B C18B C1B 127.3(4) . . ?
N2B C19B C20B 128.3(4) . . ?
N2B C19B C24B 108.5(4) . . ?
C24B C19B C20B 123.2(5) . . ?
C19B C20B H20B 121.8 . . ?
C21B C20B C19B 116.4(5) . . ?
C21B C20B H20B 121.8 . . ?
C20B C21B H21B 119.7 . . ?
C20B C21B C22B 120.6(5) . . ?
C22B C21B H21B 119.7 . . ?
F1B C22B C21B 117.5(4) . . ?
F1B C22B C23B 118.2(5) . . ?
C21B C22B C23B 124.3(5) . . ?
C22B C23B H23B 122.0 . . ?
C22B C23B C24B 116.1(5) . . ?
C24B C23B H23B 122.0 . . ?
C19B C24B C23B 119.4(4) . . ?
C19B C24B C25B 107.3(4) . . ?
C23B C24B C25B 133.3(4) . . ?
C18B C25B C24B 105.6(3) . . ?
C18B C25B C26B 125.1(4) . . ?
C24B C25B C26B 129.2(4) . . ?
C27B C26B C25B 125.3(3) . . ?
C33B C26B C25B 127.3(4) . . ?
C33B C26B C27B 107.4(3) . . ?
C28B C27B C26B 135.1(4) . . ?
C28B C27B C32B 118.1(4) . . ?
C32B C27B C26B 106.8(3) . . ?
C27B C28B H28B 120.3 . . ?
C29B C28B C27B 119.4(5) . . ?
C29B C28B H28B 120.3 . . ?
C28B C29B H29B 119.3 . . ?
C28B C29B C30B 121.3(5) . . ?
C30B C29B H29B 119.3 . . ?
C29B C30B H30B 119.2 . . ?
C31B C30B C29B 121.5(5) . . ?
C31B C30B H30B 119.2 . . ?
C30B C31B H31B 121.3 . . ?
C30B C31B C32B 117.5(4) . . ?
C32B C31B H31B 121.3 . . ?
N3B C32B C27B 106.9(3) . . ?
N3B C32B C31B 130.9(4) . . ?
C31B C32B C27B 122.2(4) . . ?
N3B C33B C34B 122.4(3) . . ?
C26B C33B N3B 108.7(3) . . ?
C26B C33B C34B 128.6(3) . . ?
C33B C34B H34B 106.0 . . ?
C33B C34B C35B 110.8(3) . . ?
C33B C34B C41B 114.9(3) . . ?
C35B C34B H34B 106.0 . . ?
C41B C34B H34B 106.0 . . ?
C41B C34B C35B 112.5(3) . . ?
C36B C35B C34B 119.3(4) . . ?
C36B C35B C40B 119.4(4) . . ?
C40B C35B C34B 121.3(3) . . ?
C35B C36B H36B 120.2 . . ?
C35B C36B C37B 119.5(4) . . ?
C37B C36B H36B 120.2 . . ?
C36B C37B H37B 120.0 . . ?
C38B C37B C36B 120.0(4) . . ?
C38B C37B H37B 120.0 . . ?
C37B C38B H38B 119.7 . . ?
C39B C38B C37B 120.5(5) . . ?
C39B C38B H38B 119.7 . . ?
C38B C39B H39B 120.0 . . ?
C38B C39B C40B 120.1(5) . . ?
C40B C39B H39B 120.0 . . ?
C35B C40B C39B 120.5(4) . . ?
C35B C40B H40B 119.8 . . ?
C39B C40B H40B 119.8 . . ?
C42B C41B C34B 121.9(4) . . ?
C46B C41B C34B 120.6(4) . . ?
C46B C41B C42B 117.4(4) . . ?
C41B C42B H42B 119.4 . . ?
C41B C42B C43B 121.2(5) . . ?
C43B C42B H42B 119.4 . . ?
C42B C43B H43B 119.9 . . ?
C44B C43B C42B 120.3(5) . . ?
C44B C43B H43B 119.9 . . ?
C43B C44B H44B 120.3 . . ?
C45B C44B C43B 119.3(4) . . ?
C45B C44B H44B 120.3 . . ?
C44B C45B H45B 120.1 . . ?
C44B C45B C46B 119.8(4) . . ?
C46B C45B H45B 120.1 . . ?
C41B C46B C45B 122.0(4) . . ?
C41B C46B H46B 119.0 . . ?
C45B C46B H46B 119.0 . . ?
C3C N1C H1C 125.5 . . ?
C4C N1C H1C 125.5 . . ?
C4C N1C C3C 109.0(4) . . ?
C18C N2C H2C 125.5 . . ?
C25C N2C H2C 125.5 . . ?
C25C N2C C18C 108.9(3) . . ?
C32C N3C H3C 124.9 . . ?
C33C N3C H3C 124.9 . . ?
C33C N3C C32C 110.1(3) . . ?
C2C C1C C10C 109.2(3) . . ?
C2C C1C C17C 105.7(3) . . ?
C10C C1C C17C 102.6(3) . . ?
C18C C1C C2C 116.2(3) . . ?
C18C C1C C10C 110.6(3) . . ?
C18C C1C C17C 111.6(3) . . ?
C3C C2C C1C 125.2(4) . . ?
C3C C2C C9C 107.1(4) . . ?
C9C C2C C1C 127.2(3) . . ?
N1C C3C H3CA 125.0 . . ?
C2C C3C N1C 109.9(4) . . ?
C2C C3C H3CA 125.0 . . ?
N1C C4C C5C 130.6(5) . . ?
N1C C4C C9C 107.1(4) . . ?
C5C C4C C9C 122.3(4) . . ?
C4C C5C H5C 121.2 . . ?
C6C C5C C4C 117.6(5) . . ?
C6C C5C H5C 121.2 . . ?
C5C C6C H6C 119.2 . . ?
C5C C6C C7C 121.5(5) . . ?
C7C C6C H6C 119.2 . . ?
C6C C7C H7C 119.2 . . ?
C8C C7C C6C 121.6(5) . . ?
C8C C7C H7C 119.2 . . ?
C7C C8C H8C 120.6 . . ?
C7C C8C C9C 118.8(4) . . ?
C9C C8C H8C 120.6 . . ?
C4C C9C C2C 106.8(4) . . ?
C4C C9C C8C 118.2(4) . . ?
C8C C9C C2C 134.9(4) . . ?
O1C C10C C1C 125.2(3) . . ?
O1C C10C C11C 126.2(4) . . ?
C11C C10C C1C 108.5(3) . . ?
C12C C11C C10C 128.5(4) . . ?
C12C C11C C16C 121.6(4) . . ?
C16C C11C C10C 109.9(3) . . ?
C11C C12C H12C 121.3 . . ?
C13C C12C C11C 117.5(5) . . ?
C13C C12C H12C 121.3 . . ?
C12C C13C H13C 119.1 . . ?
C12C C13C C14C 121.8(5) . . ?
C14C C13C H13C 119.1 . . ?
C13C C14C H14C 119.3 . . ?
C13C C14C C15C 121.3(5) . . ?
C15C C14C H14C 119.3 . . ?
C14C C15C H15C 121.5 . . ?
C16C C15C C14C 117.1(5) . . ?
C16C C15C H15C 121.5 . . ?
C11C C16C C15C 120.6(4) . . ?
C11C C16C C17C 110.8(3) . . ?
C15C C16C C17C 128.6(4) . . ?
O2C C17C C1C 124.4(4) . . ?
O2C C17C C16C 128.0(4) . . ?
C16C C17C C1C 107.5(3) . . ?
N2C C18C C1C 122.0(3) . . ?
C19C C18C N2C 109.7(3) . . ?
C19C C18C C1C 128.3(3) . . ?
C18C C19C C20C 105.9(3) . . ?
C18C C19C C26C 125.5(3) . . ?
C20C C19C C26C 128.5(3) . . ?
C21C C20C C19C 133.1(4) . . ?
C21C C20C C25C 119.5(3) . . ?
C25C C20C C19C 107.3(3) . . ?
C20C C21C H21C 121.4 . . ?
C22C C21C C20C 117.2(4) . . ?
C22C C21C H21C 121.4 . . ?
F1C C22C C21C 119.0(4) . . ?
F1C C22C C23C 117.5(4) . . ?
C23C C22C C21C 123.5(4) . . ?
C22C C23C H23C 120.0 . . ?
C24C C23C C22C 120.0(4) . . ?
C24C C23C H23C 120.0 . . ?
C23C C24C H24C 121.1 . . ?
C23C C24C C25C 117.9(4) . . ?
C25C C24C H24C 121.1 . . ?
N2C C25C C20C 108.1(3) . . ?
N2C C25C C24C 130.1(4) . . ?
C24C C25C C20C 121.8(4) . . ?
C27C C26C C19C 126.5(3) . . ?
C33C C26C C19C 126.8(3) . . ?
C33C C26C C27C 106.6(3) . . ?
C28C C27C C26C 134.0(4) . . ?
C28C C27C C32C 118.2(3) . . ?
C32C C27C C26C 107.8(3) . . ?
C27C C28C H28C 120.4 . . ?
C29C C28C C27C 119.2(4) . . ?
C29C C28C H28C 120.4 . . ?
C28C C29C H29C 119.4 . . ?
C28C C29C C30C 121.3(4) . . ?
C30C C29C H29C 119.4 . . ?
C29C C30C H30C 119.4 . . ?
C31C C30C C29C 121.3(4) . . ?
C31C C30C H30C 119.4 . . ?
C30C C31C H31C 121.3 . . ?
C32C C31C C30C 117.3(4) . . ?
C32C C31C H31C 121.3 . . ?
N3C C32C C27C 106.5(3) . . ?
N3C C32C C31C 130.8(4) . . ?
C31C C32C C27C 122.7(4) . . ?
N3C C33C C34C 122.5(3) . . ?
C26C C33C N3C 108.9(3) . . ?
C26C C33C C34C 128.4(3) . . ?
C33C C34C H34C 106.2 . . ?
C33C C34C C35C 112.2(3) . . ?
C33C C34C C41C 114.2(3) . . ?
C35C C34C H34C 106.2 . . ?
C41C C34C H34C 106.2 . . ?
C41C C34C C35C 111.0(3) . . ?
C36C C35C C34C 119.6(3) . . ?
C36C C35C C40C 118.4(4) . . ?
C40C C35C C34C 122.0(3) . . ?
C35C C36C H36C 119.3 . . ?
C35C C36C C37C 121.4(4) . . ?
C37C C36C H36C 119.3 . . ?
C36C C37C H37C 120.3 . . ?
C38C C37C C36C 119.4(4) . . ?
C38C C37C H37C 120.3 . . ?
C37C C38C H38C 119.8 . . ?
C37C C38C C39C 120.4(4) . . ?
C39C C38C H38C 119.8 . . ?
C38C C39C H39C 120.0 . . ?
C38C C39C C40C 120.1(4) . . ?
C40C C39C H39C 120.0 . . ?
C35C C40C H40C 119.8 . . ?
C39C C40C C35C 120.3(4) . . ?
C39C C40C H40C 119.8 . . ?
C42C C41C C34C 121.4(4) . . ?
C42C C41C C46C 118.8(4) . . ?
C46C C41C C34C 119.8(4) . . ?
C41C C42C H42C 120.2 . . ?
C41C C42C C43C 119.7(5) . . ?
C43C C42C H42C 120.2 . . ?
C42C C43C H43C 119.4 . . ?
C44C C43C C42C 121.2(6) . . ?
C44C C43C H43C 119.4 . . ?
C43C C44C H44C 120.1 . . ?
C43C C44C C45C 119.8(5) . . ?
C45C C44C H44C 120.1 . . ?
C44C C45C H45C 120.2 . . ?
C44C C45C C46C 119.6(5) . . ?
C46C C45C H45C 120.2 . . ?
C41C C46C C45C 120.8(5) . . ?
C41C C46C H46C 119.6 . . ?
C45C C46C H46C 119.6 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 117.3(6) . . ?
O1S C2S C3S 119.4(6) . . ?
C3S C2S C1S 122.9(5) . . ?
C2S C3S H3SA 109.5 . . ?
C2S C3S H3SB 109.5 . . ?
C2S C3S H3SC 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5S C4S H4SA 109.5 . . ?
C5S C4S H4SB 109.5 . . ?
C5S C4S H4SC 109.5 . . ?
O2S C5S C4S 122.7(9) . . ?
O2S C5S C6S 120.6(10) . . ?
C6S C5S C4S 116.8(8) . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C11S C10S H10A 109.5 . . ?
C11S C10S H10B 109.5 . . ?
C11S C10S H10C 109.5 . . ?
O3S C11S C10S 120.4(6) . . ?
O3S C11S C12S 121.9(5) . . ?
C10S C11S C12S 117.7(5) . . ?
C11S C12S H12D 109.5 . . ?
C11S C12S H12E 109.5 . . ?
C11S C12S H12F 109.5 . . ?
H12D C12S H12E 109.5 . . ?
H12D C12S H12F 109.5 . . ?
H12E C12S H12F 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C8S C7S H7SA 109.5 . . ?
C8S C7S H7SB 109.5 . . ?
C8S C7S H7SC 109.5 . . ?
O4S C8S C7S 121.7(6) . . ?
O4S C8S C9S 120.4(7) . . ?
C7S C8S C9S 117.8(6) . . ?
C8S C9S H9SA 109.5 . . ?
C8S C9S H9SB 109.5 . . ?
C8S C9S H9SC 109.5 . . ?
H9SA C9S H9SB 109.5 . . ?
H9SA C9S H9SC 109.5 . . ?
H9SB C9S H9SC 109.5 . . ?
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
F1 C22 1.373(5) . ?
O1 C10 1.223(5) . ?
O2 C17 1.210(4) . ?
N1 H1 0.8800 . ?
N1 C18 1.375(5) . ?
N1 C25 1.397(5) . ?
N2 H2 0.8800 . ?
N2 C3 1.371(6) . ?
N2 C4 1.375(6) . ?
N3 H3 0.8800 . ?
N3 C32 1.381(5) . ?
N3 C33 1.376(5) . ?
C1 C2 1.521(5) . ?
C1 C10 1.548(5) . ?
C1 C17 1.556(5) . ?
C1 C18 1.508(6) . ?
C2 C3 1.361(6) . ?
C2 C9 1.438(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(7) . ?
C4 C9 1.422(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.410(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(6) . ?
C10 C11 1.463(6) . ?
C11 C12 1.395(6) . ?
C11 C16 1.381(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 C17 1.466(5) . ?
C18 C19 1.378(5) . ?
C19 C20 1.428(5) . ?
C19 C26 1.490(5) . ?
C20 C21 1.417(5) . ?
C20 C25 1.402(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.350(6) . ?
C22 C23 1.389(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(6) . ?
C26 C27 1.440(5) . ?
C26 C33 1.370(5) . ?
C27 C28 1.387(5) . ?
C27 C32 1.413(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.370(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.394(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.362(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(5) . ?
C33 C34 1.498(5) . ?
C34 H34 1.0000 . ?
C34 C35 1.536(5) . ?
C34 C41 1.518(5) . ?
C35 C36 1.377(5) . ?
C35 C40 1.388(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.372(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(5) . ?
C41 C46 1.385(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.348(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.365(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.379(6) . ?
C46 H46 0.9500 . ?
F1A C22A 1.389(5) . ?
O1A C10A 1.221(4) . ?
O2A C17A 1.218(5) . ?
N1A H1A 0.8800 . ?
N1A C3A 1.368(5) . ?
N1A C4A 1.362(5) . ?
N2A H2A 0.8800 . ?
N2A C18A 1.371(5) . ?
N2A C25A 1.391(5) . ?
N3A H3AA 0.8800 . ?
N3A C32A 1.378(5) . ?
N3A C33A 1.367(5) . ?
C1A C2A 1.522(5) . ?
C1A C10A 1.548(5) . ?
C1A C17A 1.546(6) . ?
C1A C18A 1.493(5) . ?
C2A C3A 1.372(5) . ?
C2A C9A 1.432(6) . ?
C3A H3AB 0.9500 . ?
C4A C5A 1.397(6) . ?
C4A C9A 1.425(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.354(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.415(6) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.371(6) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.398(5) . ?
C10A C11A 1.466(5) . ?
C11A C12A 1.402(6) . ?
C11A C16A 1.380(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.401(7) . ?
C14A H14A 0.9500 . ?
C14A C15A 1.384(7) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.375(6) . ?
C16A C17A 1.487(6) . ?
C18A C19A 1.391(5) . ?
C19A C20A 1.437(6) . ?
C19A C26A 1.474(5) . ?
C20A C21A 1.396(6) . ?
C20A C25A 1.397(5) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.350(6) . ?
C22A C23A 1.375(6) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.389(6) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.385(6) . ?
C26A C27A 1.438(5) . ?
C26A C33A 1.387(5) . ?
C27A C28A 1.385(6) . ?
C27A C32A 1.411(6) . ?
C28A H28A 0.9500 . ?
C28A C29A 1.385(7) . ?
C29A H29A 0.9500 . ?
C29A C30A 1.373(8) . ?
C30A H30A 0.9500 . ?
C30A C31A 1.373(7) . ?
C31A H31A 0.9500 . ?
C31A C32A 1.394(6) . ?
C33A C34A 1.498(5) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.522(5) . ?
C34A C41A 1.538(6) . ?
C35A C36A 1.381(6) . ?
C35A C40A 1.377(6) . ?
C36A H36A 0.9500 . ?
C36A C37A 1.391(6) . ?
C37A H37A 0.9500 . ?
C37A C38A 1.349(8) . ?
C38A H38A 0.9500 . ?
C38A C39A 1.365(10) . ?
C39A H39A 0.9500 . ?
C39A C40A 1.379(7) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.357(6) . ?
C41A C46A 1.357(7) . ?
C42A H42A 0.9500 . ?
C42A C43A 1.373(8) . ?
C43A H43A 0.9500 . ?
C43A C44A 1.306(9) . ?
C44A H44A 0.9500 . ?
C44A C45A 1.360(9) . ?
C45A H45A 0.9500 . ?
C45A C46A 1.384(9) . ?
C46A H46A 0.9500 . ?
F1B C22B 1.373(6) . ?
O2B C17B 1.213(5) . ?
O1B C10B 1.218(5) . ?
N1B H1B 0.8800 . ?
N1B C3B 1.371(6) . ?
N1B C4B 1.374(7) . ?
N2B H2B 0.8800 . ?
N2B C18B 1.381(5) . ?
N2B C19B 1.365(6) . ?
N3B H3B 0.8800 . ?
N3B C32B 1.371(5) . ?
N3B C33B 1.387(5) . ?
C1B C2B 1.511(6) . ?
C1B C10B 1.551(6) . ?
C1B C17B 1.552(5) . ?
C1B C18B 1.500(6) . ?
C2B C3B 1.367(6) . ?
C2B C9B 1.447(7) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.388(7) . ?
C4B C9B 1.413(7) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.379(10) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.420(9) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.372(8) . ?
C8B H8B 0.9500 . ?
C8B C9B 1.390(7) . ?
C10B C11B 1.483(6) . ?
C11B C12B 1.375(6) . ?
C11B C16B 1.387(6) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.411(7) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.377(7) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.366(7) . ?
C15B H15B 0.9500 . ?
C15B C16B 1.395(6) . ?
C16B C17B 1.457(6) . ?
C18B C25B 1.381(6) . ?
C19B C20B 1.401(6) . ?
C19B C24B 1.397(6) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.373(8) . ?
C21B H21B 0.9500 . ?
C21B C22B 1.373(8) . ?
C22B C23B 1.384(7) . ?
C23B H23B 0.9500 . ?
C23B C24B 1.400(6) . ?
C24B C25B 1.445(6) . ?
C25B C26B 1.479(5) . ?
C26B C27B 1.437(5) . ?
C26B C33B 1.373(5) . ?
C27B C28B 1.391(6) . ?
C27B C32B 1.427(6) . ?
C28B H28B 0.9500 . ?
C28B C29B 1.379(7) . ?
C29B H29B 0.9500 . ?
C29B C30B 1.384(8) . ?
C30B H30B 0.9500 . ?
C30B C31B 1.377(7) . ?
C31B H31B 0.9500 . ?
C31B C32B 1.387(6) . ?
C33B C34B 1.495(5) . ?
C34B H34B 1.0000 . ?
C34B C35B 1.534(5) . ?
C34B C41B 1.526(5) . ?
C35B C36B 1.380(6) . ?
C35B C40B 1.384(6) . ?
C36B H36B 0.9500 . ?
C36B C37B 1.400(7) . ?
C37B H37B 0.9500 . ?
C37B C38B 1.388(8) . ?
C38B H38B 0.9500 . ?
C38B C39B 1.344(7) . ?
C39B H39B 0.9500 . ?
C39B C40B 1.398(6) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.379(6) . ?
C41B C46B 1.361(5) . ?
C42B H42B 0.9500 . ?
C42B C43B 1.388(7) . ?
C43B H43B 0.9500 . ?
C43B C44B 1.368(7) . ?
C44B H44B 0.9500 . ?
C44B C45B 1.362(7) . ?
C45B H45B 0.9500 . ?
C45B C46B 1.395(6) . ?
C46B H46B 0.9500 . ?
F1C C22C 1.364(5) . ?
O1C C10C 1.219(5) . ?
O2C C17C 1.208(5) . ?
N1C H1C 0.8800 . ?
N1C C3C 1.376(6) . ?
N1C C4C 1.359(6) . ?
N2C H2C 0.8800 . ?
N2C C18C 1.386(5) . ?
N2C C25C 1.370(5) . ?
N3C H3C 0.8800 . ?
N3C C32C 1.378(5) . ?
N3C C33C 1.378(5) . ?
C1C C2C 1.531(5) . ?
C1C C10C 1.533(5) . ?
C1C C17C 1.561(5) . ?
C1C C18C 1.497(5) . ?
C2C C3C 1.340(6) . ?
C2C C9C 1.424(5) . ?
C3C H3CA 0.9500 . ?
C4C C5C 1.394(6) . ?
C4C C9C 1.411(6) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.363(8) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.397(8) . ?
C7C H7C 0.9500 . ?
C7C C8C 1.367(6) . ?
C8C H8C 0.9500 . ?
C8C C9C 1.412(6) . ?
C10C C11C 1.471(5) . ?
C11C C12C 1.390(6) . ?
C11C C16C 1.391(6) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.374(7) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.376(9) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.400(8) . ?
C15C H15C 0.9500 . ?
C15C C16C 1.395(6) . ?
C16C C17C 1.469(6) . ?
C18C C19C 1.384(5) . ?
C19C C20C 1.442(5) . ?
C19C C26C 1.473(5) . ?
C20C C21C 1.388(6) . ?
C20C C25C 1.410(6) . ?
C21C H21C 0.9500 . ?
C21C C22C 1.380(6) . ?
C22C C23C 1.380(7) . ?
C23C H23C 0.9500 . ?
C23C C24C 1.372(7) . ?
C24C H24C 0.9500 . ?
C24C C25C 1.391(6) . ?
C26C C27C 1.434(5) . ?
C26C C33C 1.376(5) . ?
C27C C28C 1.408(6) . ?
C27C C32C 1.410(5) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.366(6) . ?
C29C H29C 0.9500 . ?
C29C C30C 1.394(6) . ?
C30C H30C 0.9500 . ?
C30C C31C 1.385(6) . ?
C31C H31C 0.9500 . ?
C31C C32C 1.379(5) . ?
C33C C34C 1.502(5) . ?
C34C H34C 1.0000 . ?
C34C C35C 1.523(5) . ?
C34C C41C 1.522(5) . ?
C35C C36C 1.382(6) . ?
C35C C40C 1.398(5) . ?
C36C H36C 0.9500 . ?
C36C C37C 1.396(6) . ?
C37C H37C 0.9500 . ?
C37C C38C 1.372(7) . ?
C38C H38C 0.9500 . ?
C38C C39C 1.385(7) . ?
C39C H39C 0.9500 . ?
C39C C40C 1.389(6) . ?
C40C H40C 0.9500 . ?
C41C C42C 1.377(6) . ?
C41C C46C 1.390(6) . ?
C42C H42C 0.9500 . ?
C42C C43C 1.397(7) . ?
C43C H43C 0.9500 . ?
C43C C44C 1.357(8) . ?
C44C H44C 0.9500 . ?
C44C C45C 1.376(9) . ?
C45C H45C 0.9500 . ?
C45C C46C 1.391(7) . ?
C46C H46C 0.9500 . ?
O1S C2S 1.201(7) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.486(7) . ?
C2S C3S 1.421(9) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
O2S C5S 1.208(7) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C4S C5S 1.513(13) . ?
C5S C6S 1.449(13) . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
O3S C11S 1.211(6) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C10S C11S 1.461(8) . ?
C11S C12S 1.506(8) . ?
C12S H12D 0.9800 . ?
C12S H12E 0.9800 . ?
C12S H12F 0.9800 . ?
O4S C8S 1.207(6) . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C7S C8S 1.479(10) . ?
C8S C9S 1.493(9) . ?
C9S H9SA 0.9800 . ?
C9S H9SB 0.9800 . ?
C9S H9SC 0.9800 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.022 0.753 0.079 410.5 87.1 ?
2 0.184 0.231 0.478 28.9 0.0 ?
3 0.452 0.077 0.536 11.7 0.0 ?
4 0.665 0.330 0.104 179.5 29.6 ?
