# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_jga_260_2
_database_code_depnum_ccdc_archive 'CCDC 1405451'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Advanced Crystal Engineering Laboratory, Chemistry Department of the University of Warsaw
Poland
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_audit_creation_date             2025-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C28 H26 N2 O2), C27.2 H24 N2 O2, 0.5(C2 H5), C27.8 H25.5 N2 O2, 2(C2 H6 O S), 1.2(O)'
_chemical_formula_sum            'C116 H116 N8 O11.20 S2'
_chemical_formula_weight         1865.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        P-1
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.7796(14)
_cell_length_b                   16.5721(15)
_cell_length_c                   20.6662(18)
_cell_angle_alpha                80.044(2)
_cell_angle_beta                 79.078(2)
_cell_angle_gamma                71.2037(19)
_cell_volume                     4986.9(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.964
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_description       prism
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1979
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 2.00 -1.00 0.1130
0.00 -1.00 0.00 0.1270
-2.00 -2.00 -1.00 0.0920
2.00 2.00 1.00 0.0650
1.00 0.00 1.00 0.0780
-1.00 -1.00 -1.00 0.0890
1.00 1.00 1.00 0.0540
-1.00 0.00 2.00 0.0880
-1.00 1.00 2.00 0.0740
0.00 0.00 1.00 0.0830
0.00 1.00 -1.00 0.1140
-2.00 -1.00 -1.00 0.0950
2.00 2.00 -5.00 0.0910
1.00 6.00 -2.00 0.0920
1.00 -2.00 -7.00 0.1240
1.00 1.00 -8.00 0.0970

_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.191
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0366
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72833
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.272
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13563
_reflns_number_total             18001
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1391
_refine_ls_number_reflns         18001
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0580P)²+2.4683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1232
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Shared sites
{C27C, C27E}
{C27F, C27H}
3. Restrained distances
 C25G-C26G = C26G-C27G = C27G-C28G
 1.5 with sigma of 0.02
 N2G-C26G = C25G-C27G = C26G-C28G
 2.53 with sigma of 0.04
 C27F-C28F = C27H-C28H
 1.5 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
Uanis(C28E) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.02
Uanis(C27C) = Uanis(C27E)
Uanis(C27F) = Uanis(C27H)
5. Others
 Fixed Sof: N2C(0.9) C25C(0.9) H25A(0.9) H25B(0.9) C26C(0.9) H26A(0.9)
 H26B(0.9) C27C(0.5) H27A(0.5) H27B(0.5) C28C(0.5) H28A(0.5) H28B(0.5)
 H28C(0.5) C27E(0.4) H27M(0.4) H27N(0.4) C28E(0.4) H28S(0.4) H28T(0.4)
 H28U(0.4) N2G(0.1) C25G(0.1) H25C(0.1) H25D(0.1) C26G(0.1) H26C(0.1) H26D(0.1)
 C27G(0.1) H27C(0.1) H27D(0.1) C28G(0.1) H28D(0.1) H28E(0.1) H28F(0.1)
 C25D(0.5) H25E(0.5) H25F(0.5) C26D(0.5) H26E(0.5) H26F(0.5) C27D(0.5)
 H27E(0.5) H27F(0.5) C28D(0.5) H28G(0.5) H28H(0.5) H28I(0.5) C25F(0.5)
 H25G(0.5) H25H(0.5) C26F(0.5) H26G(0.5) H26H(0.5) C27F(0.4) H27G(0.4)
 H27H(0.4) C28F(0.4) H28J(0.4) H28K(0.4) H28L(0.4) C27H(0.1) H27O(0.1)
 H27P(0.1) C28H(0.1) H28V(0.1) H28W(0.1) H28X(0.1) S1X1(0.9) O1X1(0.9)
 C1X1(0.9) H1XA(0.9) H1XB(0.9) H1XC(0.9) C2X1(0.9) H2XA(0.9) H2XB(0.9)
 H2XC(0.9) S1X2(0.1) O1X2(0.1) C1X2(0.1) H1XD(0.1) H1XE(0.1) H1XF(0.1)
 C2X2(0.1) H2XD(0.1) H2XE(0.1) H2XF(0.1) S1Y(0.8) O1Y(0.8) C1Y(0.8) H1YA(0.8)
 H1YB(0.8) H1YC(0.8) C2Y(0.8) H2YA(0.8) H2YB(0.8) H2YC(0.8) S1Y2(0.2) O1Y2(0.2)
 C1Y2(0.2) H1YD(0.2) H1YE(0.2) H1YF(0.2) C2Y2(0.2) H2YD(0.2) H2YE(0.2)
 H2YF(0.2) O1W1(0.8) O1W2(0.4)
6.a Riding coordinates:
 C27E(H27M,H27N), C27H(H27O,H27P)
6.b Ternary CH refined with riding coordinates:
 C1A(H1AA), C8A(H8A), C1B(H1BA), C8B(H8B), C1C(H1CA), C8C(H8C), C1D(H1DA),
 C8D(H8D)
6.c Secondary CH2 refined with riding coordinates:
 C25A(H25I,H25J), C26A(H26I,H26J), C27A(H27I,H27J), C25B(H25K,H25L), C26B(H26K,
 H26L), C27B(H27K,H27L), C25C(H25A,H25B), C26C(H26A,H26B), C27C(H27A,H27B),
 C25G(H25C,H25D), C26G(H26C,H26D), C27G(H27C,H27D), C25D(H25E,H25F), C26D(H26E,
 H26F), C27D(H27E,H27F), C25F(H25G,H25H), C26F(H26G,H26H), C27F(H27G,H27H)
6.d Me refined with riding coordinates:
 C28G(H28D,H28E,H28F), C1X2(H1XD,H1XE,H1XF), C2X2(H2XD,H2XE,H2XF), C1Y2(H1YD,
 H1YE,H1YF), C2Y2(H2YD,H2YE,H2YF)
6.e Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A), C10A(H10A), C11A(H11A), C12A(H12A),
 C13A(H13A), C19A(H19A), C22A(H22A), C3B(H3B), C4B(H4B), C5B(H5B), C6B(H6B),
 C10B(H10B), C11B(H11B), C12B(H12B), C13B(H13B), C19B(H19B), C22B(H22B),
 C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C), C10C(H10C), C11C(H11C), C12C(H12C),
 C13C(H13C), C19C(H19C), C22C(H22C), C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D),
 C10D(H10D), C11D(H11D), C12D(H12D), C13D(H13D), C19D(H19D), C22D(H22D)
6.f Idealised Me refined as rotating group:
 C21A(H21G,H21H,H21I), C28A(H28M,H28N,H28O), C21B(H21J,H21K,H21L), C28B(H28P,
 H28Q,H28R), C21C(H21A,H21B,H21C), C28C(H28A,H28B,H28C), C28E(H28S,H28T,H28U),
 C21D(H21D,H21E,H21F), C28D(H28G,H28H,H28I), C28F(H28J,H28K,H28L), C28H(H28V,
 H28W,H28X), C1X1(H1XA,H1XB,H1XC), C2X1(H2XA,H2XB,H2XC), C1Y(H1YA,H1YB,H1YC),
 C2Y(H2YA,H2YB,H2YC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O1A O 0.61362(9) 0.00745(9) 1.11573(7) 0.0314(3) Uani 1 1 d . . . . .
O2A O 0.97907(9) -0.15685(8) 0.99619(6) 0.0255(3) Uani 1 1 d . . . . .
N1A N 0.85523(10) 0.06846(10) 0.97894(8) 0.0209(3) Uani 1 1 d . . . . .
H1A H 0.8919(16) 0.0935(15) 0.9481(12) 0.044(7) Uiso 1 1 d . . . . .
N2A N 0.99836(11) -0.05589(10) 0.91087(8) 0.0216(3) Uani 1 1 d . . . . .
H2A H 0.9785(14) -0.0039(15) 0.8942(11) 0.030(6) Uiso 1 1 d . . . . .
C1A C 0.76711(12) 0.27188(12) 0.98670(10) 0.0235(4) Uani 1 1 d . . . . .
H1AA H 0.829194 0.253734 0.961020 0.028 Uiso 1 1 calc R U . . .
C2A C 0.76394(13) 0.31167(11) 1.04887(10) 0.0252(4) Uani 1 1 d . . . . .
C3A C 0.83652(13) 0.31956(12) 1.07251(11) 0.0282(5) Uani 1 1 d . . . . .
H3A H 0.895451 0.303065 1.047945 0.034 Uiso 1 1 calc R U . . .
C4A C 0.82261(14) 0.35196(13) 1.13278(11) 0.0320(5) Uani 1 1 d . . . . .
H4A H 0.872417 0.357150 1.149553 0.038 Uiso 1 1 calc R U . . .
C5A C 0.73676(14) 0.37663(13) 1.16836(11) 0.0311(5) Uani 1 1 d . . . . .
H5A H 0.727861 0.399273 1.209171 0.037 Uiso 1 1 calc R U . . .
C6A C 0.66313(14) 0.36847(12) 1.14468(10) 0.0275(5) Uani 1 1 d . . . . .
H6A H 0.604228 0.385232 1.169262 0.033 Uiso 1 1 calc R U . . .
C7A C 0.67674(13) 0.33575(11) 1.08510(10) 0.0241(4) Uani 1 1 d . . . . .
C8A C 0.60625(13) 0.31678(12) 1.05373(10) 0.0235(4) Uani 1 1 d . . . . .
H8A H 0.544081 0.334338 1.079365 0.028 Uiso 1 1 calc R U . . .
C9A C 0.61161(13) 0.36063(12) 0.98255(10) 0.0242(4) Uani 1 1 d . . . . .
C10A C 0.54084(14) 0.41821(12) 0.95276(11) 0.0279(5) Uani 1 1 d . . . . .
H10A H 0.481957 0.435027 0.977347 0.033 Uiso 1 1 calc R U . . .
C11A C 0.55626(15) 0.45140(14) 0.88665(11) 0.0355(5) Uani 1 1 d . . . . .
H11A H 0.507711 0.490792 0.865895 0.043 Uiso 1 1 calc R U . . .
C12A C 0.64182(16) 0.42734(15) 0.85105(12) 0.0403(6) Uani 1 1 d . . . . .
H12A H 0.651788 0.450340 0.805852 0.048 Uiso 1 1 calc R U . . .
C13A C 0.71362(14) 0.36980(13) 0.88062(11) 0.0327(5) Uani 1 1 d . . . . .
H13A H 0.772472 0.353521 0.855900 0.039 Uiso 1 1 calc R U . . .
C14A C 0.69856(13) 0.33658(12) 0.94619(10) 0.0259(4) Uani 1 1 d . . . . .
C15A C 0.72830(12) 0.19727(12) 1.01288(9) 0.0224(4) Uani 1 1 d . . . . .
C16A C 0.77163(12) 0.10978(12) 1.01036(9) 0.0199(4) Uani 1 1 d . . . . .
C17A C 0.73316(12) 0.04692(12) 1.04708(9) 0.0205(4) Uani 1 1 d . . . . .
C18A C 0.64582(13) 0.07274(12) 1.08302(9) 0.0225(4) Uani 1 1 d . . . . .
C19A C 0.59999(13) 0.15964(12) 1.08375(9) 0.0231(4) Uani 1 1 d . . . . .
H19A H 0.540396 0.177973 1.106998 0.028 Uiso 1 1 calc R U . . .
C20A C 0.64321(12) 0.22021(12) 1.04947(9) 0.0225(4) Uani 1 1 d . . . . .
C21A C 0.52763(15) 0.03056(15) 1.15651(13) 0.0446(6) Uani 1 1 d . . . . .
H21G H 0.529588 0.065384 1.189692 0.067 Uiso 1 1 calc R U . . .
H21H H 0.513297 -0.021555 1.178997 0.067 Uiso 1 1 calc R U . . .
H21I H 0.481037 0.063716 1.128821 0.067 Uiso 1 1 calc R U . . .
C22A C 0.79888(12) -0.03430(12) 1.03814(9) 0.0212(4) Uani 1 1 d . . . . .
H22A H 0.793225 -0.088850 1.057913 0.025 Uiso 1 1 calc R U . . .
C23A C 0.87142(12) -0.01919(11) 0.99592(9) 0.0203(4) Uani 1 1 d . . . . .
C24A C 0.95379(12) -0.08219(11) 0.96776(9) 0.0194(4) Uani 1 1 d . . . . .
C25A C 1.08297(13) -0.10969(12) 0.87888(10) 0.0231(4) Uani 1 1 d . . . . .
H25I H 1.070213 -0.151989 0.856650 0.028 Uiso 1 1 calc R U . . .
H25J H 1.121873 -0.141777 0.912974 0.028 Uiso 1 1 calc R U . . .
C26A C 1.13291(13) -0.05679(13) 0.82810(10) 0.0260(4) Uani 1 1 d . . . . .
H26I H 1.142871 -0.012585 0.849921 0.031 Uiso 1 1 calc R U . . .
H26J H 1.095134 -0.026943 0.792870 0.031 Uiso 1 1 calc R U . . .
C27A C 1.22363(14) -0.11207(14) 0.79683(11) 0.0328(5) Uani 1 1 d . . . . .
H27I H 1.258306 -0.147157 0.832485 0.039 Uiso 1 1 calc R U . . .
H27J H 1.213033 -0.151800 0.770738 0.039 Uiso 1 1 calc R U . . .
C28A C 1.27945(16) -0.05947(17) 0.75186(12) 0.0483(6) Uani 1 1 d . . . . .
H28M H 1.245720 -0.024915 0.716205 0.072 Uiso 1 1 calc R U . . .
H28N H 1.336567 -0.098051 0.732591 0.072 Uiso 1 1 calc R U . . .
H28O H 1.292102 -0.021477 0.777746 0.072 Uiso 1 1 calc R U . . .
O1B O 0.65390(10) 0.86206(9) 0.26175(6) 0.0332(3) Uani 1 1 d . . . . .
O2B O 0.35981(9) 1.07081(9) 0.42185(6) 0.0272(3) Uani 1 1 d . . . . .
N1B N 0.52611(11) 0.87629(10) 0.47911(8) 0.0233(4) Uani 1 1 d . . . . .
H1B H 0.5084(15) 0.8679(14) 0.5239(12) 0.037(6) Uiso 1 1 d . . . . .
N2B N 0.34889(11) 0.99128(11) 0.52194(8) 0.0257(4) Uani 1 1 d . . . . .
H2B H 0.3723(14) 0.9473(14) 0.5476(11) 0.029(6) Uiso 1 1 d . . . . .
C1B C 0.68828(13) 0.71274(12) 0.53008(9) 0.0251(4) Uani 1 1 d . . . . .
H1BA H 0.640725 0.740128 0.565777 0.030 Uiso 1 1 calc R U . . .
C2B C 0.78317(14) 0.71079(12) 0.53784(10) 0.0277(5) Uani 1 1 d . . . . .
C3B C 0.80761(15) 0.73789(13) 0.58922(11) 0.0317(5) Uani 1 1 d . . . . .
H3B H 0.762692 0.763301 0.623517 0.038 Uiso 1 1 calc R U . . .
C4B C 0.89820(16) 0.72780(14) 0.59047(12) 0.0394(6) Uani 1 1 d . . . . .
H4B H 0.915378 0.745796 0.625936 0.047 Uiso 1 1 calc R U . . .
C5B C 0.96330(16) 0.69162(15) 0.54020(13) 0.0428(6) Uani 1 1 d . . . . .
H5B H 1.025079 0.685376 0.541096 0.051 Uiso 1 1 calc R U . . .
C6B C 0.93929(15) 0.66429(14) 0.48836(12) 0.0378(5) Uani 1 1 d . . . . .
H6B H 0.984345 0.639635 0.453849 0.045 Uiso 1 1 calc R U . . .
C7B C 0.84935(14) 0.67322(12) 0.48733(10) 0.0290(5) Uani 1 1 d . . . . .
C8B C 0.81086(14) 0.64343(13) 0.43686(10) 0.0304(5) Uani 1 1 d . . . . .
H8B H 0.858121 0.616566 0.400796 0.036 Uiso 1 1 calc R U . . .
C9B C 0.76174(15) 0.58194(13) 0.47801(10) 0.0328(5) Uani 1 1 d . . . . .
C10B C 0.7789(2) 0.49617(15) 0.47119(12) 0.0482(7) Uani 1 1 d . . . . .
H10B H 0.824060 0.470389 0.437159 0.058 Uiso 1 1 calc R U . . .
C11B C 0.7296(2) 0.44825(17) 0.51453(13) 0.0615(8) Uani 1 1 d . . . . .
H11B H 0.741450 0.389303 0.510283 0.074 Uiso 1 1 calc R U . . .
C12B C 0.6633(2) 0.48551(18) 0.56374(14) 0.0590(8) Uani 1 1 d . . . . .
H12B H 0.629564 0.452242 0.592804 0.071 Uiso 1 1 calc R U . . .
C13B C 0.64579(17) 0.57180(15) 0.57101(11) 0.0417(6) Uani 1 1 d . . . . .
H13B H 0.600443 0.597422 0.604996 0.050 Uiso 1 1 calc R U . . .
C14B C 0.69489(15) 0.61928(13) 0.52839(10) 0.0305(5) Uani 1 1 d . . . . .
C15B C 0.67207(13) 0.75741(12) 0.46054(9) 0.0241(4) Uani 1 1 d . . . . .
C16B C 0.60007(13) 0.82810(12) 0.44184(9) 0.0228(4) Uani 1 1 d . . . . .
C17B C 0.59631(13) 0.86266(12) 0.37463(9) 0.0232(4) Uani 1 1 d . . . . .
C18B C 0.66493(14) 0.82477(13) 0.32514(9) 0.0261(4) Uani 1 1 d . . . . .
C19B C 0.73568(14) 0.75395(13) 0.34300(10) 0.0280(5) Uani 1 1 d . . . . .
H19B H 0.782315 0.727432 0.310095 0.034 Uiso 1 1 calc R U . . .
C20B C 0.73746(14) 0.72181(12) 0.41069(10) 0.0260(4) Uani 1 1 d . . . . .
C21B C 0.72550(16) 0.82900(15) 0.21028(10) 0.0419(6) Uani 1 1 d . . . . .
H21J H 0.782060 0.835027 0.218786 0.063 Uiso 1 1 calc R U . . .
H21K H 0.710847 0.861164 0.167330 0.063 Uiso 1 1 calc R U . . .
H21L H 0.732538 0.768191 0.209558 0.063 Uiso 1 1 calc R U . . .
C22B C 0.51741(13) 0.93483(12) 0.37341(9) 0.0242(4) Uani 1 1 d . . . . .
H22B H 0.497310 0.971634 0.335109 0.029 Uiso 1 1 calc R U . . .
C23B C 0.47584(13) 0.94153(12) 0.43735(9) 0.0226(4) Uani 1 1 d . . . . .
C24B C 0.39095(13) 1.00540(12) 0.46050(9) 0.0223(4) Uani 1 1 d . . . . .
C25B C 0.26536(13) 1.05139(13) 0.54957(10) 0.0271(4) Uani 1 1 d . . . . .
H25K H 0.251393 1.104687 0.518181 0.033 Uiso 1 1 calc R U . . .
H25L H 0.274466 1.066517 0.591499 0.033 Uiso 1 1 calc R U . . .
C26B C 0.18597(15) 1.01640(15) 0.56314(13) 0.0400(6) Uani 1 1 d . . . . .
H26K H 0.194916 0.969497 0.600378 0.048 Uiso 1 1 calc R U . . .
H26L H 0.183271 0.991804 0.523465 0.048 Uiso 1 1 calc R U . . .
C27B C 0.09606(16) 1.08507(17) 0.58049(15) 0.0531(7) Uani 1 1 d . . . . .
H27K H 0.086137 1.130331 0.542170 0.064 Uiso 1 1 calc R U . . .
H27L H 0.046544 1.058591 0.587470 0.064 Uiso 1 1 calc R U . . .
C28B C 0.09039(18) 1.12645(18) 0.64118(15) 0.0604(8) Uani 1 1 d . . . . .
H28P H 0.099605 1.082346 0.679605 0.091 Uiso 1 1 calc R U . . .
H28Q H 0.030657 1.168535 0.649402 0.091 Uiso 1 1 calc R U . . .
H28R H 0.137215 1.155388 0.634043 0.091 Uiso 1 1 calc R U . . .
O1C O 0.92810(9) 0.53396(8) 0.28768(6) 0.0272(3) Uani 1 1 d . . . . .
O2C O 1.05048(9) 0.87506(8) 0.14099(7) 0.0293(3) Uani 1 1 d . . . . .
N1C N 0.95754(10) 0.76098(10) 0.13150(8) 0.0207(3) Uani 1 1 d . . . . .
H1C H 0.9614(14) 0.7951(14) 0.0944(11) 0.030(6) Uiso 1 1 d . . . . .
C1C C 0.83561(12) 0.72111(12) 0.03741(9) 0.0209(4) Uani 1 1 d . . . . .
H1CA H 0.855282 0.773637 0.021203 0.025 Uiso 1 1 calc R U . . .
C2C C 0.73305(13) 0.73877(12) 0.04490(9) 0.0227(4) Uani 1 1 d . . . . .
C3C C 0.66920(13) 0.81634(13) 0.02828(10) 0.0264(4) Uani 1 1 d . . . . .
H3C H 0.687190 0.866312 0.011359 0.032 Uiso 1 1 calc R U . . .
C4C C 0.57842(14) 0.81983(14) 0.03676(11) 0.0327(5) Uani 1 1 d . . . . .
H4C H 0.534335 0.872542 0.025282 0.039 Uiso 1 1 calc R U . . .
C5C C 0.55182(14) 0.74745(14) 0.06169(11) 0.0333(5) Uani 1 1 d . . . . .
H5C H 0.489684 0.750703 0.067460 0.040 Uiso 1 1 calc R U . . .
C6C C 0.61596(13) 0.66971(13) 0.07837(10) 0.0281(5) Uani 1 1 d . . . . .
H6C H 0.597743 0.620036 0.096080 0.034 Uiso 1 1 calc R U . . .
C7C C 0.70610(13) 0.66548(12) 0.06897(9) 0.0237(4) Uani 1 1 d . . . . .
C8C C 0.78511(13) 0.58502(12) 0.08082(9) 0.0238(4) Uani 1 1 d . . . . .
H8C H 0.765629 0.532458 0.097405 0.029 Uiso 1 1 calc R U . . .
C9C C 0.84900(13) 0.57759(12) 0.01498(9) 0.0231(4) Uani 1 1 d . . . . .
C10C C 0.88061(13) 0.50784(12) -0.02053(10) 0.0254(4) Uani 1 1 d . . . . .
H10C H 0.864446 0.456837 -0.003946 0.030 Uiso 1 1 calc R U . . .
C11C C 0.93653(13) 0.51317(13) -0.08102(10) 0.0277(5) Uani 1 1 d . . . . .
H11C H 0.958518 0.465514 -0.105815 0.033 Uiso 1 1 calc R U . . .
C12C C 0.96014(13) 0.58697(13) -0.10511(10) 0.0273(5) Uani 1 1 d . . . . .
H12C H 0.997207 0.590231 -0.146858 0.033 Uiso 1 1 calc R U . . .
C13C C 0.93019(12) 0.65702(13) -0.06882(9) 0.0236(4) Uani 1 1 d . . . . .
H13C H 0.947450 0.707514 -0.085106 0.028 Uiso 1 1 calc R U . . .
C14C C 0.87502(12) 0.65165(12) -0.00882(9) 0.0210(4) Uani 1 1 d . . . . .
C15C C 0.86342(12) 0.67735(11) 0.10488(9) 0.0206(4) Uani 1 1 d . . . . .
C16C C 0.91545(12) 0.69817(11) 0.14304(9) 0.0195(4) Uani 1 1 d . . . . .
C17C C 0.93535(12) 0.64981(12) 0.20507(9) 0.0215(4) Uani 1 1 d . . . . .
C18C C 0.90327(13) 0.57808(12) 0.22800(9) 0.0227(4) Uani 1 1 d . . . . .
C19C C 0.85315(13) 0.55623(12) 0.19007(9) 0.0228(4) Uani 1 1 d . . . . .
H19C H 0.830976 0.508282 0.204969 0.027 Uiso 1 1 calc R U . . .
C20C C 0.83506(13) 0.60584(12) 0.12881(9) 0.0222(4) Uani 1 1 d . . . . .
C21C C 0.91586(16) 0.45082(13) 0.30421(10) 0.0333(5) Uani 1 1 d . . . . .
H21A H 0.851079 0.456511 0.312352 0.050 Uiso 1 1 calc R U . . .
H21B H 0.942948 0.422185 0.344260 0.050 Uiso 1 1 calc R U . . .
H21C H 0.945153 0.416674 0.267380 0.050 Uiso 1 1 calc R U . . .
C22C C 0.99063(13) 0.68629(12) 0.22980(9) 0.0237(4) Uani 1 1 d . . . . .
H22C H 1.013988 0.668140 0.270783 0.028 Uiso 1 1 calc R U . . .
C23C C 1.00416(13) 0.75250(12) 0.18371(9) 0.0222(4) Uani 1 1 d . . . . .
C24C C 1.05866(13) 0.80950(13) 0.18223(9) 0.0257(4) Uani 1 1 d . . . . .
N2C N 1.11913(13) 0.78397(13) 0.22478(10) 0.0246(4) Uani 0.9 1 d . . P A 1
H2C H 1.1234(18) 0.7377(18) 0.2475(13) 0.055(8) Uiso 1 1 d . . . B 1
C25C C 1.17878(16) 0.83274(15) 0.23008(13) 0.0336(6) Uani 0.9 1 d . . P A 1
H25A H 1.172497 0.881182 0.194000 0.040 Uiso 0.9 1 calc R U P A 1
H25B H 1.242163 0.795359 0.223872 0.040 Uiso 0.9 1 calc R U P A 1
C26C C 1.1592(3) 0.8677(2) 0.29615(17) 0.0421(8) Uani 0.9 1 d . . P A 1
H26A H 1.196684 0.906159 0.294022 0.051 Uiso 0.9 1 calc R U P A 1
H26B H 1.095020 0.902975 0.302873 0.051 Uiso 0.9 1 calc R U P A 1
C27C C 1.1767(2) 0.8007(2) 0.35561(15) 0.0531(8) Uani 0.5 1 d . . P A 1
H27A H 1.240987 0.765912 0.348314 0.064 Uiso 0.5 1 calc R U P A 1
H27B H 1.139882 0.762014 0.356682 0.064 Uiso 0.5 1 calc R U P A 1
C28C C 1.1569(5) 0.8324(4) 0.4270(3) 0.0737(19) Uani 0.5 1 d . . P A 1
H28A H 1.196870 0.866348 0.428688 0.111 Uiso 0.5 1 calc R U P A 1
H28B H 1.167857 0.782462 0.460981 0.111 Uiso 0.5 1 calc R U P A 1
H28C H 1.093706 0.867802 0.435264 0.111 Uiso 0.5 1 calc R U P A 1
C27E C 1.1767(2) 0.8007(2) 0.35561(15) 0.0531(8) Uani 0.4 1 d . . P C 2
H27M H 1.145296 0.757599 0.356250 0.064 Uiso 0.4 1 d R U P C 2
H27N H 1.154223 0.827903 0.397171 0.064 Uiso 0.4 1 d R U P C 2
C28E C 1.2785(6) 0.7585(6) 0.3495(4) 0.076(3) Uani 0.4 1 d . U P C 2
H28S H 1.308796 0.802337 0.346829 0.114 Uiso 0.4 1 calc R U P C 2
H28T H 1.299325 0.729622 0.309255 0.114 Uiso 0.4 1 calc R U P C 2
H28U H 1.292883 0.716266 0.388402 0.114 Uiso 0.4 1 calc R U P C 2
N2G N 1.0616(14) 0.8406(14) 0.2442(11) 0.049(5) Uiso 0.1 1 d D . P A 3
C25G C 1.1239(17) 0.8929(16) 0.2523(14) 0.051(7) Uiso 0.1 1 d D . P A 3
H25C H 1.158030 0.906410 0.208574 0.061 Uiso 0.1 1 calc R U P A 3
H25D H 1.086471 0.947796 0.269027 0.061 Uiso 0.1 1 calc R U P A 3
C26G C 1.189(2) 0.843(2) 0.300(2) 0.077(18) Uiso 0.1 1 d D . P A 3
H26C H 1.154301 0.835186 0.344430 0.093 Uiso 0.1 1 calc R U P A 3
H26D H 1.229404 0.876727 0.302500 0.093 Uiso 0.1 1 calc R U P A 3
C27G C 1.245(2) 0.7564(17) 0.2795(15) 0.071(9) Uiso 0.1 1 d D . P A 3
H27C H 1.275657 0.763512 0.233336 0.085 Uiso 0.1 1 calc R U P A 3
H27D H 1.205276 0.720347 0.280971 0.085 Uiso 0.1 1 calc R U P A 3
C28G C 1.315(3) 0.712(3) 0.325(2) 0.12(2) Uiso 0.1 1 d D . P A 3
H28D H 1.350969 0.656095 0.311374 0.185 Uiso 0.1 1 calc R U P A 3
H28E H 1.355029 0.747572 0.323315 0.185 Uiso 0.1 1 calc R U P A 3
H28F H 1.284748 0.704468 0.370883 0.185 Uiso 0.1 1 calc R U P A 3
O1D O 0.36419(9) 0.36911(8) 0.13297(6) 0.0277(3) Uani 1 1 d . . . . .
O2D O 0.55670(9) 0.15362(9) 0.39144(6) 0.0287(3) Uani 1 1 d . . . . .
N1D N 0.42748(11) 0.16819(10) 0.31208(8) 0.0219(4) Uani 1 1 d . . . . .
H1D H 0.4216(16) 0.1307(16) 0.3493(12) 0.044(7) Uiso 1 1 d . . . . .
N2D N 0.57685(14) 0.28086(14) 0.34271(10) 0.0395(5) Uani 1 1 d . . . . .
H2D H 0.5599(18) 0.3241(17) 0.3142(13) 0.054(8) Uiso 1 1 d . . . . .
C1D C 0.29384(13) 0.06721(13) 0.28259(10) 0.0263(4) Uani 1 1 d . . . . .
H1DA H 0.324512 0.042038 0.322768 0.032 Uiso 1 1 calc R U . . .
C2D C 0.31955(13) 0.00595(13) 0.23022(10) 0.0255(4) Uani 1 1 d . . . . .
C3D C 0.37608(13) -0.07744(13) 0.23405(10) 0.0269(4) Uani 1 1 d . . . . .
H3D H 0.404238 -0.102351 0.272537 0.032 Uiso 1 1 calc R U . . .
C4D C 0.39160(14) -0.12474(13) 0.18140(10) 0.0299(5) Uani 1 1 d . . . . .
H4D H 0.430975 -0.181925 0.183792 0.036 Uiso 1 1 calc R U . . .
C5D C 0.35002(14) -0.08907(14) 0.12536(11) 0.0316(5) Uani 1 1 d . . . . .
H5D H 0.361172 -0.121742 0.089465 0.038 Uiso 1 1 calc R U . . .
C6D C 0.29195(14) -0.00545(14) 0.12164(10) 0.0302(5) Uani 1 1 d . . . . .
H6D H 0.262669 0.018798 0.083581 0.036 Uiso 1 1 calc R U . . .
C7D C 0.27722(13) 0.04189(13) 0.17348(10) 0.0270(4) Uani 1 1 d . . . . .
C8D C 0.21502(14) 0.13373(13) 0.17877(11) 0.0307(5) Uani 1 1 d . . . . .
H8D H 0.184392 0.159419 0.138635 0.037 Uiso 1 1 calc R U . . .
C9D C 0.14846(14) 0.12657(14) 0.24187(12) 0.0347(5) Uani 1 1 d . . . . .
C10D C 0.05546(16) 0.14755(16) 0.24688(15) 0.0482(7) Uani 1 1 d . . . . .
H10D H 0.025986 0.172447 0.208982 0.058 Uiso 1 1 calc R U . . .
C11D C 0.00563(18) 0.13162(18) 0.30837(17) 0.0598(8) Uani 1 1 d . . . . .
H11D H -0.058281 0.145586 0.312194 0.072 Uiso 1 1 calc R U . . .
C12D C 0.04767(18) 0.09592(18) 0.36366(15) 0.0546(7) Uani 1 1 d . . . . .
H12D H 0.012723 0.085354 0.405201 0.066 Uiso 1 1 calc R U . . .
C13D C 0.14092(16) 0.07536(15) 0.35886(12) 0.0406(6) Uani 1 1 d . . . . .
H13D H 0.170008 0.051222 0.397027 0.049 Uiso 1 1 calc R U . . .
C14D C 0.19111(14) 0.09032(13) 0.29803(11) 0.0315(5) Uani 1 1 d . . . . .
C15D C 0.31563(13) 0.14879(12) 0.24772(9) 0.0240(4) Uani 1 1 d . . . . .
C16D C 0.37394(12) 0.18863(12) 0.26264(9) 0.0214(4) Uani 1 1 d . . . . .
C17D C 0.38871(13) 0.26271(12) 0.22296(9) 0.0223(4) Uani 1 1 d . . . . .
C18D C 0.34420(13) 0.29746(12) 0.16682(9) 0.0237(4) Uani 1 1 d . . . . .
C19D C 0.28707(13) 0.25849(13) 0.15126(10) 0.0272(4) Uani 1 1 d . . . . .
H19D H 0.256779 0.281072 0.113495 0.033 Uiso 1 1 calc R U . . .
C20D C 0.27387(13) 0.18460(13) 0.19196(10) 0.0262(4) Uani 1 1 d . . . . .
C21D C 0.31679(15) 0.41029(14) 0.07821(10) 0.0319(5) Uani 1 1 d . . . . .
H21D H 0.333224 0.371466 0.044032 0.048 Uiso 1 1 calc R U . . .
H21E H 0.333047 0.462780 0.059693 0.048 Uiso 1 1 calc R U . . .
H21F H 0.251507 0.424943 0.093251 0.048 Uiso 1 1 calc R U . . .
C22D C 0.45143(13) 0.28674(12) 0.25035(9) 0.0230(4) Uani 1 1 d . . . . .
H22D H 0.473802 0.334370 0.234285 0.028 Uiso 1 1 calc R U . . .
C23D C 0.47363(12) 0.22790(12) 0.30460(9) 0.0215(4) Uani 1 1 d . . . . .
C24D C 0.53892(13) 0.21852(13) 0.34936(9) 0.0248(4) Uani 1 1 d . . . . .
C25D C 0.6329(6) 0.2884(5) 0.3895(4) 0.0304(17) Uani 0.5 1 d . . P D 1
H25E H 0.626763 0.249232 0.430941 0.036 Uiso 0.5 1 calc R U P D 1
H25F H 0.613813 0.347946 0.400884 0.036 Uiso 0.5 1 calc R U P D 1
C26D C 0.7314(3) 0.2641(3) 0.3547(2) 0.0352(10) Uani 0.5 1 d . . P D 1
H26E H 0.751185 0.202534 0.348391 0.042 Uiso 0.5 1 calc R U P D 1
H26F H 0.734073 0.297681 0.310225 0.042 Uiso 0.5 1 calc R U P D 1
C27D C 0.7973(3) 0.2802(3) 0.3935(2) 0.0374(11) Uani 0.5 1 d . . P D 1
H27E H 0.857177 0.271274 0.365588 0.045 Uiso 0.5 1 calc R U P D 1
H27F H 0.775128 0.340819 0.402631 0.045 Uiso 0.5 1 calc R U P D 1
C28D C 0.8081(4) 0.2224(3) 0.4584(3) 0.0497(13) Uani 0.5 1 d . . P D 1
H28G H 0.750244 0.234655 0.487960 0.075 Uiso 0.5 1 calc R U P D 1
H28H H 0.853810 0.232663 0.479447 0.075 Uiso 0.5 1 calc R U P D 1
H28I H 0.827427 0.162231 0.449992 0.075 Uiso 0.5 1 calc R U P D 1
C25F C 0.6617(6) 0.2669(7) 0.3699(4) 0.045(2) Uani 0.5 1 d . . P D 2
H25G H 0.683807 0.206706 0.390397 0.054 Uiso 0.5 1 calc R U P D 2
H25H H 0.709139 0.278697 0.334187 0.054 Uiso 0.5 1 calc R U P D 2
C26F C 0.6402(5) 0.3265(4) 0.4204(3) 0.0680(19) Uani 0.5 1 d . . P D 2
H26G H 0.614392 0.385719 0.399315 0.082 Uiso 0.5 1 calc R U P D 2
H26H H 0.697198 0.323895 0.435282 0.082 Uiso 0.5 1 calc R U P D 2
C27F C 0.5758(4) 0.3090(5) 0.4797(3) 0.0728(19) Uani 0.4 1 d D . P D 2
H27G H 0.547435 0.361990 0.501375 0.087 Uiso 0.4 1 calc R U P D 2
H27H H 0.527231 0.293897 0.464996 0.087 Uiso 0.4 1 calc R U P D 2
C28F C 0.6175(5) 0.2406(4) 0.5277(3) 0.0547(17) Uani 0.4 1 d D . P D 2
H28J H 0.641025 0.186629 0.507881 0.082 Uiso 0.4 1 calc R U P D 2
H28K H 0.572540 0.234807 0.566624 0.082 Uiso 0.4 1 calc R U P D 2
H28L H 0.667322 0.253848 0.541261 0.082 Uiso 0.4 1 calc R U P D 2
C27H C 0.5758(4) 0.3090(5) 0.4797(3) 0.0728(19) Uani 0.1 1 d D . P E 3
H27O H 0.594509 0.245343 0.484760 0.087 Uiso 0.1 1 d R U P E 3
H27P H 0.518989 0.326440 0.460147 0.087 Uiso 0.1 1 d R U P E 3
C28H C 0.5382(19) 0.3260(18) 0.5523(11) 0.055(7) Uiso 0.1 1 d D . P E 3
H28V H 0.586134 0.331345 0.573772 0.083 Uiso 0.1 1 calc R U P E 3
H28W H 0.516786 0.278202 0.576157 0.083 Uiso 0.1 1 calc R U P E 3
H28X H 0.487877 0.379379 0.552981 0.083 Uiso 0.1 1 calc R U P E 3
S1X1 S 0.20913(4) 0.51060(4) 0.30496(3) 0.03177(14) Uani 0.9 1 d . . P F 4
O1X1 O 0.19422(13) 0.60524(11) 0.28688(8) 0.0423(4) Uani 0.9 1 d . . P F 4
C1X1 C 0.12210(19) 0.49913(16) 0.37148(12) 0.0329(6) Uani 0.9 1 d . . P F 4
H1XA H 0.130673 0.519869 0.410685 0.049 Uiso 0.9 1 calc R U P F 4
H1XB H 0.124722 0.438475 0.381938 0.049 Uiso 0.9 1 calc R U P F 4
H1XC H 0.063050 0.532750 0.358421 0.049 Uiso 0.9 1 calc R U P F 4
C2X1 C 0.1709(2) 0.4739(2) 0.24279(16) 0.0368(7) Uani 0.9 1 d . . P F 4
H2XA H 0.108057 0.507734 0.238839 0.055 Uiso 0.9 1 calc R U P F 4
H2XB H 0.174554 0.413226 0.255242 0.055 Uiso 0.9 1 calc R U P F 4
H2XC H 0.209057 0.480713 0.200139 0.055 Uiso 0.9 1 calc R U P F 4
S1X2 S 0.2577(5) 0.4494(5) 0.3217(4) 0.0537(17) Uiso 0.1 1 d . . P G 5
O1X2 O 0.3085(14) 0.5087(14) 0.3000(10) 0.070(6) Uiso 0.1 1 d . . P G 5
C1X2 C 0.161(2) 0.511(2) 0.3752(16) 0.054(9) Uiso 0.1 1 d . . P G 5
H1XD H 0.120732 0.475741 0.393456 0.081 Uiso 0.1 1 calc R U P G 5
H1XE H 0.182917 0.525787 0.411543 0.081 Uiso 0.1 1 calc R U P G 5
H1XF H 0.129002 0.563000 0.349299 0.081 Uiso 0.1 1 calc R U P G 5
C2X2 C 0.196(4) 0.456(4) 0.260(3) 0.11(2) Uiso 0.1 1 d . . P G 5
H2XD H 0.160318 0.415763 0.273294 0.161 Uiso 0.1 1 calc R U P G 5
H2XE H 0.155938 0.514497 0.252628 0.161 Uiso 0.1 1 calc R U P G 5
H2XF H 0.237472 0.441046 0.219123 0.161 Uiso 0.1 1 calc R U P G 5
S1Y S 0.65847(5) 0.59055(5) 0.31792(4) 0.03752(18) Uani 0.8 1 d . . P H 6
O1Y O 0.65833(19) 0.50454(16) 0.30329(13) 0.0579(7) Uani 0.8 1 d . . P H 6
C1Y C 0.5761(2) 0.6170(2) 0.38864(14) 0.0502(8) Uani 0.8 1 d . . P H 6
H1YA H 0.517598 0.615485 0.380125 0.075 Uiso 0.8 1 calc R U P H 6
H1YB H 0.570559 0.674673 0.397777 0.075 Uiso 0.8 1 calc R U P H 6
H1YC H 0.594562 0.575320 0.427061 0.075 Uiso 0.8 1 calc R U P H 6
C2Y C 0.5986(2) 0.6682(2) 0.25833(14) 0.0437(7) Uani 0.8 1 d . . P H 6
H2YA H 0.633767 0.661901 0.214038 0.066 Uiso 0.8 1 calc R U P H 6
H2YB H 0.589134 0.726019 0.269282 0.066 Uiso 0.8 1 calc R U P H 6
H2YC H 0.539864 0.659540 0.258905 0.066 Uiso 0.8 1 calc R U P H 6
S1Y2 S 0.5275(3) 0.5350(3) 0.3130(2) 0.0776(12) Uiso 0.2 1 d . . P I 7
O1Y2 O 0.5442(8) 0.4646(9) 0.2784(7) 0.042(4) Uiso 0.2 1 d . . P I 7
C1Y2 C 0.6287(19) 0.557(2) 0.2993(15) 0.130(10) Uiso 0.2 1 d . . P I 7
H1YD H 0.622690 0.606243 0.322142 0.195 Uiso 0.2 1 calc R U P I 7
H1YE H 0.675331 0.506952 0.316392 0.195 Uiso 0.2 1 calc R U P I 7
H1YF H 0.645912 0.570863 0.251550 0.195 Uiso 0.2 1 calc R U P I 7
C2Y2 C 0.4487(19) 0.6302(17) 0.2696(13) 0.135(9) Uiso 0.2 1 d . . P I 7
H2YD H 0.436118 0.680310 0.293095 0.203 Uiso 0.2 1 calc R U P I 7
H2YE H 0.476713 0.642037 0.223920 0.203 Uiso 0.2 1 calc R U P I 7
H2YF H 0.391985 0.618073 0.269225 0.203 Uiso 0.2 1 calc R U P I 7
O1W1 O 0.51614(19) 0.45681(16) 0.27790(13) 0.0354(6) Uani 0.8 1 d . . P J 8
O1W2 O 0.3755(3) 0.6237(2) 0.2812(2) 0.0395(9) Uani 0.4 1 d . . P K 8


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
O1A C18A 1.363(2) . ?
O1A C21A 1.429(2) . ?
O2A C24A 1.247(2) . ?
N1A H1A 0.91(2) . ?
N1A C16A 1.370(2) . ?
N1A C23A 1.384(2) . ?
N2A H2A 0.85(2) . ?
N2A C24A 1.332(2) . ?
N2A C25A 1.455(2) . ?
C1A H1AA 1.0000 . ?
C1A C2A 1.528(3) . ?
C1A C14A 1.518(3) . ?
C1A C15A 1.526(3) . ?
C2A C3A 1.378(3) . ?
C2A C7A 1.404(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.393(3) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.383(3) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.395(3) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.383(3) . ?
C7A C8A 1.525(3) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.524(3) . ?
C8A C20A 1.529(3) . ?
C9A C10A 1.381(3) . ?
C9A C14A 1.402(3) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.389(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.379(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.390(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.378(3) . ?
C15A C16A 1.395(3) . ?
C15A C20A 1.380(3) . ?
C16A C17A 1.410(3) . ?
C17A C18A 1.406(3) . ?
C17A C22A 1.427(3) . ?
C18A C19A 1.389(3) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.409(3) . ?
C21A H21G 0.9800 . ?
C21A H21H 0.9800 . ?
C21A H21I 0.9800 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.366(3) . ?
C23A C24A 1.472(3) . ?
C25A H25I 0.9900 . ?
C25A H25J 0.9900 . ?
C25A C26A 1.518(3) . ?
C26A H26I 0.9900 . ?
C26A H26J 0.9900 . ?
C26A C27A 1.522(3) . ?
C27A H27I 0.9900 . ?
C27A H27J 0.9900 . ?
C27A C28A 1.518(3) . ?
C28A H28M 0.9800 . ?
C28A H28N 0.9800 . ?
C28A H28O 0.9800 . ?
O1B C18B 1.366(2) . ?
O1B C21B 1.434(2) . ?
O2B C24B 1.249(2) . ?
N1B H1B 0.91(2) . ?
N1B C16B 1.365(2) . ?
N1B C23B 1.388(2) . ?
N2B H2B 0.85(2) . ?
N2B C24B 1.336(2) . ?
N2B C25B 1.456(2) . ?
C1B H1BA 1.0000 . ?
C1B C2B 1.525(3) . ?
C1B C14B 1.525(3) . ?
C1B C15B 1.526(3) . ?
C2B C3B 1.382(3) . ?
C2B C7B 1.400(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.389(3) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.381(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.389(3) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.383(3) . ?
C7B C8B 1.521(3) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.524(3) . ?
C8B C20B 1.532(3) . ?
C9B C10B 1.386(3) . ?
C9B C14B 1.402(3) . ?
C10B H10B 0.9500 . ?
C10B C11B 1.388(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.381(4) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.395(4) . ?
C13B H13B 0.9500 . ?
C13B C14B 1.375(3) . ?
C15B C16B 1.402(3) . ?
C15B C20B 1.375(3) . ?
C16B C17B 1.412(3) . ?
C17B C18B 1.406(3) . ?
C17B C22B 1.422(3) . ?
C18B C19B 1.386(3) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.410(3) . ?
C21B H21J 0.9800 . ?
C21B H21K 0.9800 . ?
C21B H21L 0.9800 . ?
C22B H22B 0.9500 . ?
C22B C23B 1.365(3) . ?
C23B C24B 1.470(3) . ?
C25B H25K 0.9900 . ?
C25B H25L 0.9900 . ?
C25B C26B 1.504(3) . ?
C26B H26K 0.9900 . ?
C26B H26L 0.9900 . ?
C26B C27B 1.531(3) . ?
C27B H27K 0.9900 . ?
C27B H27L 0.9900 . ?
C27B C28B 1.506(4) . ?
C28B H28P 0.9800 . ?
C28B H28Q 0.9800 . ?
C28B H28R 0.9800 . ?
O1C C18C 1.377(2) . ?
O1C C21C 1.427(2) . ?
O2C C24C 1.247(2) . ?
N1C H1C 0.87(2) . ?
N1C C16C 1.371(2) . ?
N1C C23C 1.381(2) . ?
C1C H1CA 1.0000 . ?
C1C C2C 1.531(3) . ?
C1C C14C 1.523(3) . ?
C1C C15C 1.530(2) . ?
C2C C3C 1.389(3) . ?
C2C C7C 1.395(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.393(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.382(3) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.393(3) . ?
C6C H6C 0.9500 . ?
C6C C7C 1.379(3) . ?
C7C C8C 1.524(3) . ?
C8C H8C 1.0000 . ?
C8C C9C 1.530(3) . ?
C8C C20C 1.521(3) . ?
C9C C10C 1.381(3) . ?
C9C C14C 1.399(3) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.394(3) . ?
C11C H11C 0.9500 . ?
C11C C12C 1.377(3) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.395(3) . ?
C13C H13C 0.9500 . ?
C13C C14C 1.381(3) . ?
C15C C16C 1.392(3) . ?
C15C C20C 1.380(3) . ?
C16C C17C 1.421(3) . ?
C17C C18C 1.413(3) . ?
C17C C22C 1.415(3) . ?
C18C C19C 1.374(3) . ?
C19C H19C 0.9500 . ?
C19C C20C 1.409(3) . ?
C21C H21A 0.9800 . ?
C21C H21B 0.9800 . ?
C21C H21C 0.9800 . ?
C22C H22C 0.9500 . ?
C22C C23C 1.367(3) . ?
C23C C24C 1.462(3) . ?
C24C N2C 1.339(3) . ?
C24C N2G 1.47(2) . ?
N2C H2C 0.82(3) . ?
N2C C25C 1.453(3) . ?
C25C H25A 0.9900 . ?
C25C H25B 0.9900 . ?
C25C C26C 1.515(4) . ?
C26C H26A 0.9900 . ?
C26C H26B 0.9900 . ?
C26C C27C 1.509(5) . ?
C27C H27A 0.9900 . ?
C27C H27B 0.9900 . ?
C27C C28C 1.593(6) . ?
C28C H28A 0.9800 . ?
C28C H28B 0.9800 . ?
C28C H28C 0.9800 . ?
C27E H27M 0.9896 . ?
C27E H27N 0.9907 . ?
C27E C28E 1.522(9) . ?
C28E H28S 0.9800 . ?
C28E H28T 0.9800 . ?
C28E H28U 0.9800 . ?
N2G C25G 1.55(3) . ?
C25G H25C 0.9900 . ?
C25G H25D 0.9900 . ?
C25G C26G 1.498(19) . ?
C26G H26C 0.9900 . ?
C26G H26D 0.9900 . ?
C26G C27G 1.508(19) . ?
C27G H27C 0.9900 . ?
C27G H27D 0.9900 . ?
C27G C28G 1.513(19) . ?
C28G H28D 0.9800 . ?
C28G H28E 0.9800 . ?
C28G H28F 0.9800 . ?
O1D C18D 1.367(2) . ?
O1D C21D 1.425(2) . ?
O2D C24D 1.252(2) . ?
N1D H1D 0.91(2) . ?
N1D C16D 1.377(2) . ?
N1D C23D 1.379(2) . ?
N2D H2D 0.85(3) . ?
N2D C24D 1.328(3) . ?
N2D C25D 1.474(9) . ?
N2D C25F 1.484(9) . ?
C1D H1DA 1.0000 . ?
C1D C2D 1.522(3) . ?
C1D C14D 1.524(3) . ?
C1D C15D 1.528(3) . ?
C2D C3D 1.381(3) . ?
C2D C7D 1.405(3) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.389(3) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.386(3) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.392(3) . ?
C6D H6D 0.9500 . ?
C6D C7D 1.377(3) . ?
C7D C8D 1.532(3) . ?
C8D H8D 1.0000 . ?
C8D C9D 1.525(3) . ?
C8D C20D 1.525(3) . ?
C9D C10D 1.382(3) . ?
C9D C14D 1.398(3) . ?
C10D H10D 0.9500 . ?
C10D C11D 1.394(4) . ?
C11D H11D 0.9500 . ?
C11D C12D 1.377(4) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.387(4) . ?
C13D H13D 0.9500 . ?
C13D C14D 1.382(3) . ?
C15D C16D 1.395(3) . ?
C15D C20D 1.383(3) . ?
C16D C17D 1.413(3) . ?
C17D C18D 1.410(3) . ?
C17D C22D 1.415(3) . ?
C18D C19D 1.375(3) . ?
C19D H19D 0.9500 . ?
C19D C20D 1.411(3) . ?
C21D H21D 0.9800 . ?
C21D H21E 0.9800 . ?
C21D H21F 0.9800 . ?
C22D H22D 0.9500 . ?
C22D C23D 1.372(3) . ?
C23D C24D 1.466(3) . ?
C25D H25E 0.9900 . ?
C25D H25F 0.9900 . ?
C25D C26D 1.540(8) . ?
C26D H26E 0.9900 . ?
C26D H26F 0.9900 . ?
C26D C27D 1.538(6) . ?
C27D H27E 0.9900 . ?
C27D H27F 0.9900 . ?
C27D C28D 1.512(7) . ?
C28D H28G 0.9800 . ?
C28D H28H 0.9800 . ?
C28D H28I 0.9800 . ?
C25F H25G 0.9900 . ?
C25F H25H 0.9900 . ?
C25F C26F 1.479(10) . ?
C26F H26G 0.9900 . ?
C26F H26H 0.9900 . ?
C26F C27F 1.488(9) . ?
C27F H27G 0.9900 . ?
C27F H27H 0.9900 . ?
C27F C28F 1.442(8) . ?
C28F H28J 0.9800 . ?
C28F H28K 0.9800 . ?
C28F H28L 0.9800 . ?
C27H H27O 0.9913 . ?
C27H H27P 0.9902 . ?
C27H C28H 1.54(2) . ?
C28H H28V 0.9800 . ?
C28H H28W 0.9800 . ?
C28H H28X 0.9800 . ?
S1X1 O1X1 1.4993(18) . ?
S1X1 C1X1 1.782(3) . ?
S1X1 C2X1 1.784(3) . ?
C1X1 H1XA 0.9800 . ?
C1X1 H1XB 0.9800 . ?
C1X1 H1XC 0.9800 . ?
C2X1 H2XA 0.9800 . ?
C2X1 H2XB 0.9800 . ?
C2X1 H2XC 0.9800 . ?
S1X2 O1X2 1.42(2) . ?
S1X2 C1X2 1.82(3) . ?
S1X2 C2X2 1.71(5) . ?
C1X2 H1XD 0.9800 . ?
C1X2 H1XE 0.9800 . ?
C1X2 H1XF 0.9800 . ?
C2X2 H2XD 0.9800 . ?
C2X2 H2XE 0.9800 . ?
C2X2 H2XF 0.9800 . ?
S1Y O1Y 1.508(2) . ?
S1Y C1Y 1.776(3) . ?
S1Y C2Y 1.782(3) . ?
C1Y H1YA 0.9800 . ?
C1Y H1YB 0.9800 . ?
C1Y H1YC 0.9800 . ?
C2Y H2YA 0.9800 . ?
C2Y H2YB 0.9800 . ?
C2Y H2YC 0.9800 . ?
S1Y2 O1Y2 1.401(14) . ?
S1Y2 C1Y2 1.71(3) . ?
S1Y2 C2Y2 1.87(3) . ?
C1Y2 H1YD 0.9800 . ?
C1Y2 H1YE 0.9800 . ?
C1Y2 H1YF 0.9800 . ?
C2Y2 H2YD 0.9800 . ?
C2Y2 H2YE 0.9800 . ?
C2Y2 H2YF 0.9800 . ?

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
C18A O1A C21A 117.11(15) . . ?
C16A N1A H1A 126.2(15) . . ?
C16A N1A C23A 108.69(16) . . ?
C23A N1A H1A 124.8(15) . . ?
C24A N2A H2A 118.2(15) . . ?
C24A N2A C25A 123.13(16) . . ?
C25A N2A H2A 118.5(15) . . ?
C2A C1A H1AA 113.1 . . ?
C14A C1A H1AA 113.1 . . ?
C14A C1A C2A 106.89(15) . . ?
C14A C1A C15A 105.82(15) . . ?
C15A C1A H1AA 113.1 . . ?
C15A C1A C2A 104.07(15) . . ?
C3A C2A C1A 126.64(18) . . ?
C3A C2A C7A 120.54(19) . . ?
C7A C2A C1A 112.67(17) . . ?
C2A C3A H3A 120.3 . . ?
C2A C3A C4A 119.32(19) . . ?
C4A C3A H3A 120.3 . . ?
C3A C4A H4A 119.8 . . ?
C5A C4A C3A 120.4(2) . . ?
C5A C4A H4A 119.8 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.4(2) . . ?
C6A C5A H5A 119.8 . . ?
C5A C6A H6A 120.3 . . ?
C7A C6A C5A 119.35(19) . . ?
C7A C6A H6A 120.3 . . ?
C2A C7A C8A 113.15(17) . . ?
C6A C7A C2A 119.95(19) . . ?
C6A C7A C8A 126.81(18) . . ?
C7A C8A H8A 113.1 . . ?
C7A C8A C20A 103.83(15) . . ?
C9A C8A C7A 106.50(15) . . ?
C9A C8A H8A 113.1 . . ?
C9A C8A C20A 106.44(15) . . ?
C20A C8A H8A 113.1 . . ?
C10A C9A C8A 126.46(18) . . ?
C10A C9A C14A 119.96(19) . . ?
C14A C9A C8A 113.58(17) . . ?
C9A C10A H10A 120.2 . . ?
C9A C10A C11A 119.62(19) . . ?
C11A C10A H10A 120.2 . . ?
C10A C11A H11A 119.9 . . ?
C12A C11A C10A 120.2(2) . . ?
C12A C11A H11A 119.9 . . ?
C11A C12A H12A 119.7 . . ?
C11A C12A C13A 120.7(2) . . ?
C13A C12A H12A 119.7 . . ?
C12A C13A H13A 120.3 . . ?
C14A C13A C12A 119.3(2) . . ?
C14A C13A H13A 120.3 . . ?
C9A C14A C1A 112.49(17) . . ?
C13A C14A C1A 127.25(18) . . ?
C13A C14A C9A 120.24(19) . . ?
C16A C15A C1A 128.02(17) . . ?
C20A C15A C1A 114.40(16) . . ?
C20A C15A C16A 117.18(17) . . ?
N1A C16A C15A 130.18(17) . . ?
N1A C16A C17A 108.01(16) . . ?
C15A C16A C17A 121.68(17) . . ?
C16A C17A C22A 106.60(16) . . ?
C18A C17A C16A 119.36(16) . . ?
C18A C17A C22A 134.04(17) . . ?
O1A C18A C17A 115.10(16) . . ?
O1A C18A C19A 125.26(17) . . ?
C19A C18A C17A 119.63(17) . . ?
C18A C19A H19A 120.5 . . ?
C18A C19A C20A 119.01(17) . . ?
C20A C19A H19A 120.5 . . ?
C15A C20A C8A 112.38(16) . . ?
C15A C20A C19A 122.95(17) . . ?
C19A C20A C8A 124.43(17) . . ?
O1A C21A H21G 109.5 . . ?
O1A C21A H21H 109.5 . . ?
O1A C21A H21I 109.5 . . ?
H21G C21A H21H 109.5 . . ?
H21G C21A H21I 109.5 . . ?
H21H C21A H21I 109.5 . . ?
C17A C22A H22A 126.3 . . ?
C23A C22A C17A 107.38(16) . . ?
C23A C22A H22A 126.3 . . ?
N1A C23A C24A 122.36(16) . . ?
C22A C23A N1A 109.29(16) . . ?
C22A C23A C24A 128.27(17) . . ?
O2A C24A N2A 122.35(17) . . ?
O2A C24A C23A 120.63(17) . . ?
N2A C24A C23A 117.01(16) . . ?
N2A C25A H25I 109.3 . . ?
N2A C25A H25J 109.3 . . ?
N2A C25A C26A 111.58(15) . . ?
H25I C25A H25J 108.0 . . ?
C26A C25A H25I 109.3 . . ?
C26A C25A H25J 109.3 . . ?
C25A C26A H26I 109.2 . . ?
C25A C26A H26J 109.2 . . ?
C25A C26A C27A 111.92(16) . . ?
H26I C26A H26J 107.9 . . ?
C27A C26A H26I 109.2 . . ?
C27A C26A H26J 109.2 . . ?
C26A C27A H27I 109.0 . . ?
C26A C27A H27J 109.0 . . ?
H27I C27A H27J 107.8 . . ?
C28A C27A C26A 112.80(18) . . ?
C28A C27A H27I 109.0 . . ?
C28A C27A H27J 109.0 . . ?
C27A C28A H28M 109.5 . . ?
C27A C28A H28N 109.5 . . ?
C27A C28A H28O 109.5 . . ?
H28M C28A H28N 109.5 . . ?
H28M C28A H28O 109.5 . . ?
H28N C28A H28O 109.5 . . ?
C18B O1B C21B 116.67(16) . . ?
C16B N1B H1B 128.2(14) . . ?
C16B N1B C23B 108.90(16) . . ?
C23B N1B H1B 122.9(14) . . ?
C24B N2B H2B 120.1(15) . . ?
C24B N2B C25B 122.99(17) . . ?
C25B N2B H2B 116.8(15) . . ?
C2B C1B H1BA 113.1 . . ?
C2B C1B C15B 106.59(16) . . ?
C14B C1B H1BA 113.1 . . ?
C14B C1B C2B 104.88(16) . . ?
C14B C1B C15B 105.38(15) . . ?
C15B C1B H1BA 113.1 . . ?
C3B C2B C1B 126.90(18) . . ?
C3B C2B C7B 120.2(2) . . ?
C7B C2B C1B 112.84(18) . . ?
C2B C3B H3B 120.2 . . ?
C2B C3B C4B 119.7(2) . . ?
C4B C3B H3B 120.2 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B C3B 120.1(2) . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B H5B 119.7 . . ?
C4B C5B C6B 120.6(2) . . ?
C6B C5B H5B 119.7 . . ?
C5B C6B H6B 120.2 . . ?
C7B C6B C5B 119.5(2) . . ?
C7B C6B H6B 120.2 . . ?
C2B C7B C8B 113.02(18) . . ?
C6B C7B C2B 119.9(2) . . ?
C6B C7B C8B 127.03(19) . . ?
C7B C8B H8B 113.0 . . ?
C7B C8B C9B 104.40(16) . . ?
C7B C8B C20B 106.45(16) . . ?
C9B C8B H8B 113.0 . . ?
C9B C8B C20B 106.19(17) . . ?
C20B C8B H8B 113.0 . . ?
C10B C9B C8B 126.8(2) . . ?
C10B C9B C14B 119.8(2) . . ?
C14B C9B C8B 113.41(18) . . ?
C9B C10B H10B 120.3 . . ?
C9B C10B C11B 119.4(2) . . ?
C11B C10B H10B 120.3 . . ?
C10B C11B H11B 119.7 . . ?
C12B C11B C10B 120.6(2) . . ?
C12B C11B H11B 119.7 . . ?
C11B C12B H12B 119.8 . . ?
C11B C12B C13B 120.3(2) . . ?
C13B C12B H12B 119.8 . . ?
C12B C13B H13B 120.4 . . ?
C14B C13B C12B 119.2(2) . . ?
C14B C13B H13B 120.4 . . ?
C9B C14B C1B 112.34(18) . . ?
C13B C14B C1B 126.92(19) . . ?
C13B C14B C9B 120.7(2) . . ?
C16B C15B C1B 128.57(17) . . ?
C20B C15B C1B 114.16(17) . . ?
C20B C15B C16B 117.27(18) . . ?
N1B C16B C15B 130.91(18) . . ?
N1B C16B C17B 107.84(16) . . ?
C15B C16B C17B 121.24(17) . . ?
C16B C17B C22B 106.77(16) . . ?
C18B C17B C16B 119.72(17) . . ?
C18B C17B C22B 133.50(18) . . ?
O1B C18B C17B 115.02(17) . . ?
O1B C18B C19B 125.47(17) . . ?
C19B C18B C17B 119.50(18) . . ?
C18B C19B H19B 120.5 . . ?
C18B C19B C20B 119.09(18) . . ?
C20B C19B H19B 120.5 . . ?
C15B C20B C8B 112.57(17) . . ?
C15B C20B C19B 123.16(18) . . ?
C19B C20B C8B 124.27(17) . . ?
O1B C21B H21J 109.5 . . ?
O1B C21B H21K 109.5 . . ?
O1B C21B H21L 109.5 . . ?
H21J C21B H21K 109.5 . . ?
H21J C21B H21L 109.5 . . ?
H21K C21B H21L 109.5 . . ?
C17B C22B H22B 126.3 . . ?
C23B C22B C17B 107.47(17) . . ?
C23B C22B H22B 126.3 . . ?
N1B C23B C24B 123.82(17) . . ?
C22B C23B N1B 109.02(17) . . ?
C22B C23B C24B 127.16(18) . . ?
O2B C24B N2B 121.98(18) . . ?
O2B C24B C23B 118.98(17) . . ?
N2B C24B C23B 119.04(17) . . ?
N2B C25B H25K 108.9 . . ?
N2B C25B H25L 108.9 . . ?
N2B C25B C26B 113.21(17) . . ?
H25K C25B H25L 107.7 . . ?
C26B C25B H25K 108.9 . . ?
C26B C25B H25L 108.9 . . ?
C25B C26B H26K 109.1 . . ?
C25B C26B H26L 109.1 . . ?
C25B C26B C27B 112.53(19) . . ?
H26K C26B H26L 107.8 . . ?
C27B C26B H26K 109.1 . . ?
C27B C26B H26L 109.1 . . ?
C26B C27B H27K 108.6 . . ?
C26B C27B H27L 108.6 . . ?
H27K C27B H27L 107.6 . . ?
C28B C27B C26B 114.5(2) . . ?
C28B C27B H27K 108.6 . . ?
C28B C27B H27L 108.6 . . ?
C27B C28B H28P 109.5 . . ?
C27B C28B H28Q 109.5 . . ?
C27B C28B H28R 109.5 . . ?
H28P C28B H28Q 109.5 . . ?
H28P C28B H28R 109.5 . . ?
H28Q C28B H28R 109.5 . . ?
C18C O1C C21C 116.21(15) . . ?
C16C N1C H1C 125.3(14) . . ?
C16C N1C C23C 108.61(16) . . ?
C23C N1C H1C 125.4(14) . . ?
C2C C1C H1CA 113.3 . . ?
C14C C1C H1CA 113.3 . . ?
C14C C1C C2C 104.92(15) . . ?
C14C C1C C15C 105.06(14) . . ?
C15C C1C H1CA 113.3 . . ?
C15C C1C C2C 106.12(15) . . ?
C3C C2C C1C 127.03(18) . . ?
C3C C2C C7C 120.03(18) . . ?
C7C C2C C1C 112.89(16) . . ?
C2C C3C H3C 120.5 . . ?
C2C C3C C4C 119.08(19) . . ?
C4C C3C H3C 120.5 . . ?
C3C C4C H4C 119.6 . . ?
C5C C4C C3C 120.70(19) . . ?
C5C C4C H4C 119.6 . . ?
C4C C5C H5C 119.9 . . ?
C4C C5C C6C 120.1(2) . . ?
C6C C5C H5C 119.9 . . ?
C5C C6C H6C 120.3 . . ?
C7C C6C C5C 119.4(2) . . ?
C7C C6C H6C 120.3 . . ?
C2C C7C C8C 113.19(17) . . ?
C6C C7C C2C 120.59(18) . . ?
C6C C7C C8C 126.21(18) . . ?
C7C C8C H8C 113.0 . . ?
C7C C8C C9C 105.90(15) . . ?
C9C C8C H8C 113.0 . . ?
C20C C8C C7C 105.57(15) . . ?
C20C C8C H8C 113.0 . . ?
C20C C8C C9C 105.77(15) . . ?
C10C C9C C8C 126.85(18) . . ?
C10C C9C C14C 120.14(18) . . ?
C14C C9C C8C 113.00(16) . . ?
C9C C10C H10C 120.4 . . ?
C9C C10C C11C 119.19(19) . . ?
C11C C10C H10C 120.4 . . ?
C10C C11C H11C 119.8 . . ?
C12C C11C C10C 120.50(18) . . ?
C12C C11C H11C 119.8 . . ?
C11C C12C H12C 119.7 . . ?
C11C C12C C13C 120.67(19) . . ?
C13C C12C H12C 119.7 . . ?
C12C C13C H13C 120.6 . . ?
C14C C13C C12C 118.82(19) . . ?
C14C C13C H13C 120.6 . . ?
C9C C14C C1C 112.98(16) . . ?
C13C C14C C1C 126.38(17) . . ?
C13C C14C C9C 120.64(17) . . ?
C16C C15C C1C 128.77(17) . . ?
C20C C15C C1C 114.18(16) . . ?
C20C C15C C16C 116.99(17) . . ?
N1C C16C C15C 131.13(17) . . ?
N1C C16C C17C 107.52(16) . . ?
C15C C16C C17C 121.34(17) . . ?
C18C C17C C16C 119.47(17) . . ?
C18C C17C C22C 133.53(17) . . ?
C22C C17C C16C 106.94(16) . . ?
O1C C18C C17C 115.18(17) . . ?
C19C C18C O1C 125.26(17) . . ?
C19C C18C C17C 119.53(17) . . ?
C18C C19C H19C 120.4 . . ?
C18C C19C C20C 119.18(18) . . ?
C20C C19C H19C 120.4 . . ?
C15C C20C C8C 112.58(16) . . ?
C15C C20C C19C 123.44(18) . . ?
C19C C20C C8C 123.95(17) . . ?
O1C C21C H21A 109.5 . . ?
O1C C21C H21B 109.5 . . ?
O1C C21C H21C 109.5 . . ?
H21A C21C H21B 109.5 . . ?
H21A C21C H21C 109.5 . . ?
H21B C21C H21C 109.5 . . ?
C17C C22C H22C 126.4 . . ?
C23C C22C C17C 107.24(17) . . ?
C23C C22C H22C 126.4 . . ?
N1C C23C C24C 119.71(17) . . ?
C22C C23C N1C 109.67(17) . . ?
C22C C23C C24C 130.61(18) . . ?
O2C C24C C23C 120.33(18) . . ?
O2C C24C N2C 123.82(19) . . ?
O2C C24C N2G 103.1(9) . . ?
C23C C24C N2G 119.4(8) . . ?
N2C C24C C23C 115.77(18) . . ?
C24C N2C H2C 117.3(19) . . ?
C24C N2C C25C 123.2(2) . . ?
C25C N2C H2C 119.5(19) . . ?
N2C C25C H25A 109.0 . . ?
N2C C25C H25B 109.0 . . ?
N2C C25C C26C 113.1(2) . . ?
H25A C25C H25B 107.8 . . ?
C26C C25C H25A 109.0 . . ?
C26C C25C H25B 109.0 . . ?
C25C C26C H26A 108.5 . . ?
C25C C26C H26B 108.5 . . ?
H26A C26C H26B 107.5 . . ?
C27C C26C C25C 115.1(3) . . ?
C27C C26C H26A 108.5 . . ?
C27C C26C H26B 108.5 . . ?
C26C C27C H27A 107.8 . . ?
C26C C27C H27B 107.8 . . ?
C26C C27C C28C 118.2(3) . . ?
H27A C27C H27B 107.1 . . ?
C28C C27C H27A 107.8 . . ?
C28C C27C H27B 107.8 . . ?
C27C C28C H28A 109.5 . . ?
C27C C28C H28B 109.5 . . ?
C27C C28C H28C 109.5 . . ?
H28A C28C H28B 109.5 . . ?
H28A C28C H28C 109.5 . . ?
H28B C28C H28C 109.5 . . ?
H27M C27E H27N 108.5 . . ?
C28E C27E H27M 110.4 . . ?
C28E C27E H27N 110.4 . . ?
C27E C28E H28S 109.5 . . ?
C27E C28E H28T 109.5 . . ?
C27E C28E H28U 109.5 . . ?
H28S C28E H28T 109.5 . . ?
H28S C28E H28U 109.5 . . ?
H28T C28E H28U 109.5 . . ?
C24C N2G C25G 125.5(18) . . ?
N2G C25G H25C 109.5 . . ?
N2G C25G H25D 109.5 . . ?
H25C C25G H25D 108.1 . . ?
C26G C25G N2G 111(2) . . ?
C26G C25G H25C 109.5 . . ?
C26G C25G H25D 109.5 . . ?
C25G C26G H26C 109.0 . . ?
C25G C26G H26D 109.0 . . ?
C25G C26G C27G 113(2) . . ?
H26C C26G H26D 107.8 . . ?
C27G C26G H26C 109.0 . . ?
C27G C26G H26D 109.0 . . ?
C26G C27G H27C 109.5 . . ?
C26G C27G H27D 109.5 . . ?
C26G C27G C28G 111(2) . . ?
H27C C27G H27D 108.1 . . ?
C28G C27G H27C 109.5 . . ?
C28G C27G H27D 109.5 . . ?
C27G C28G H28D 109.5 . . ?
C27G C28G H28E 109.5 . . ?
C27G C28G H28F 109.5 . . ?
H28D C28G H28E 109.5 . . ?
H28D C28G H28F 109.5 . . ?
H28E C28G H28F 109.5 . . ?
C18D O1D C21D 116.38(15) . . ?
C16D N1D H1D 124.4(15) . . ?
C16D N1D C23D 108.80(16) . . ?
C23D N1D H1D 124.9(15) . . ?
C24D N2D H2D 118.0(18) . . ?
C24D N2D C25D 124.2(4) . . ?
C24D N2D C25F 121.2(4) . . ?
C25D N2D H2D 116.7(18) . . ?
C25F N2D H2D 119.0(19) . . ?
C2D C1D H1DA 113.0 . . ?
C2D C1D C14D 104.54(16) . . ?
C2D C1D C15D 106.01(16) . . ?
C14D C1D H1DA 113.0 . . ?
C14D C1D C15D 106.58(16) . . ?
C15D C1D H1DA 113.0 . . ?
C3D C2D C1D 127.35(18) . . ?
C3D C2D C7D 119.76(18) . . ?
C7D C2D C1D 112.88(17) . . ?
C2D C3D H3D 120.1 . . ?
C2D C3D C4D 119.70(19) . . ?
C4D C3D H3D 120.1 . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D C3D 120.45(19) . . ?
C5D C4D H4D 119.8 . . ?
C4D C5D H5D 120.0 . . ?
C4D C5D C6D 120.08(19) . . ?
C6D C5D H5D 120.0 . . ?
C5D C6D H6D 120.2 . . ?
C7D C6D C5D 119.6(2) . . ?
C7D C6D H6D 120.2 . . ?
C2D C7D C8D 112.53(17) . . ?
C6D C7D C2D 120.42(19) . . ?
C6D C7D C8D 127.03(19) . . ?
C7D C8D H8D 112.8 . . ?
C9D C8D C7D 104.68(17) . . ?
C9D C8D H8D 112.8 . . ?
C9D C8D C20D 107.02(17) . . ?
C20D C8D C7D 106.07(16) . . ?
C20D C8D H8D 112.8 . . ?
C10D C9D C8D 126.9(2) . . ?
C10D C9D C14D 120.0(2) . . ?
C14D C9D C8D 112.95(18) . . ?
C9D C10D H10D 120.5 . . ?
C9D C10D C11D 119.0(3) . . ?
C11D C10D H10D 120.5 . . ?
C10D C11D H11D 119.5 . . ?
C12D C11D C10D 121.0(2) . . ?
C12D C11D H11D 119.5 . . ?
C11D C12D H12D 119.9 . . ?
C11D C12D C13D 120.2(3) . . ?
C13D C12D H12D 119.9 . . ?
C12D C13D H13D 120.3 . . ?
C14D C13D C12D 119.4(3) . . ?
C14D C13D H13D 120.3 . . ?
C9D C14D C1D 112.81(18) . . ?
C13D C14D C1D 126.6(2) . . ?
C13D C14D C9D 120.5(2) . . ?
C16D C15D C1D 129.12(18) . . ?
C20D C15D C1D 113.91(17) . . ?
C20D C15D C16D 116.90(18) . . ?
N1D C16D C15D 131.55(18) . . ?
N1D C16D C17D 107.01(16) . . ?
C15D C16D C17D 121.42(17) . . ?
C16D C17D C22D 107.81(17) . . ?
C18D C17D C16D 119.78(18) . . ?
C18D C17D C22D 132.40(18) . . ?
O1D C18D C17D 113.85(17) . . ?
O1D C18D C19D 126.74(17) . . ?
C19D C18D C17D 119.41(18) . . ?
C18D C19D H19D 120.3 . . ?
C18D C19D C20D 119.32(18) . . ?
C20D C19D H19D 120.3 . . ?
C15D C20D C8D 112.39(18) . . ?
C15D C20D C19D 123.15(18) . . ?
C19D C20D C8D 124.43(18) . . ?
O1D C21D H21D 109.5 . . ?
O1D C21D H21E 109.5 . . ?
O1D C21D H21F 109.5 . . ?
H21D C21D H21E 109.5 . . ?
H21D C21D H21F 109.5 . . ?
H21E C21D H21F 109.5 . . ?
C17D C22D H22D 126.7 . . ?
C23D C22D C17D 106.67(17) . . ?
C23D C22D H22D 126.7 . . ?
N1D C23D C24D 119.81(17) . . ?
C22D C23D N1D 109.71(17) . . ?
C22D C23D C24D 130.37(18) . . ?
O2D C24D N2D 122.98(19) . . ?
O2D C24D C23D 119.85(18) . . ?
N2D C24D C23D 117.18(18) . . ?
N2D C25D H25E 110.4 . . ?
N2D C25D H25F 110.4 . . ?
N2D C25D C26D 106.8(5) . . ?
H25E C25D H25F 108.6 . . ?
C26D C25D H25E 110.4 . . ?
C26D C25D H25F 110.4 . . ?
C25D C26D H26E 108.9 . . ?
C25D C26D H26F 108.9 . . ?
H26E C26D H26F 107.7 . . ?
C27D C26D C25D 113.3(5) . . ?
C27D C26D H26E 108.9 . . ?
C27D C26D H26F 108.9 . . ?
C26D C27D H27E 109.0 . . ?
C26D C27D H27F 109.0 . . ?
H27E C27D H27F 107.8 . . ?
C28D C27D C26D 113.0(4) . . ?
C28D C27D H27E 109.0 . . ?
C28D C27D H27F 109.0 . . ?
C27D C28D H28G 109.5 . . ?
C27D C28D H28H 109.5 . . ?
C27D C28D H28I 109.5 . . ?
H28G C28D H28H 109.5 . . ?
H28G C28D H28I 109.5 . . ?
H28H C28D H28I 109.5 . . ?
N2D C25F H25G 110.3 . . ?
N2D C25F H25H 110.3 . . ?
H25G C25F H25H 108.6 . . ?
C26F C25F N2D 106.9(6) . . ?
C26F C25F H25G 110.3 . . ?
C26F C25F H25H 110.3 . . ?
C25F C26F H26G 108.6 . . ?
C25F C26F H26H 108.6 . . ?
C25F C26F C27F 114.7(6) . . ?
H26G C26F H26H 107.6 . . ?
C27F C26F H26G 108.6 . . ?
C27F C26F H26H 108.6 . . ?
C26F C27F H27G 108.9 . . ?
C26F C27F H27H 108.9 . . ?
H27G C27F H27H 107.7 . . ?
C28F C27F C26F 113.6(6) . . ?
C28F C27F H27G 108.9 . . ?
C28F C27F H27H 108.9 . . ?
C27F C28F H28J 109.5 . . ?
C27F C28F H28K 109.5 . . ?
C27F C28F H28L 109.5 . . ?
H28J C28F H28K 109.5 . . ?
H28J C28F H28L 109.5 . . ?
H28K C28F H28L 109.5 . . ?
H27O C27H H27P 104.2 . . ?
C28H C27H H27O 100.7 . . ?
C28H C27H H27P 100.7 . . ?
C27H C28H H28V 109.5 . . ?
C27H C28H H28W 109.5 . . ?
C27H C28H H28X 109.5 . . ?
H28V C28H H28W 109.5 . . ?
H28V C28H H28X 109.5 . . ?
H28W C28H H28X 109.5 . . ?
O1X1 S1X1 C1X1 106.24(11) . . ?
O1X1 S1X1 C2X1 107.38(13) . . ?
C1X1 S1X1 C2X1 97.99(14) . . ?
S1X1 C1X1 H1XA 109.5 . . ?
S1X1 C1X1 H1XB 109.5 . . ?
S1X1 C1X1 H1XC 109.5 . . ?
H1XA C1X1 H1XB 109.5 . . ?
H1XA C1X1 H1XC 109.5 . . ?
H1XB C1X1 H1XC 109.5 . . ?
S1X1 C2X1 H2XA 109.5 . . ?
S1X1 C2X1 H2XB 109.5 . . ?
S1X1 C2X1 H2XC 109.5 . . ?
H2XA C2X1 H2XB 109.5 . . ?
H2XA C2X1 H2XC 109.5 . . ?
H2XB C2X1 H2XC 109.5 . . ?
O1X2 S1X2 C1X2 101.8(14) . . ?
O1X2 S1X2 C2X2 107(2) . . ?
C2X2 S1X2 C1X2 94(2) . . ?
S1X2 C1X2 H1XD 109.5 . . ?
S1X2 C1X2 H1XE 109.5 . . ?
S1X2 C1X2 H1XF 109.5 . . ?
H1XD C1X2 H1XE 109.5 . . ?
H1XD C1X2 H1XF 109.5 . . ?
H1XE C1X2 H1XF 109.5 . . ?
S1X2 C2X2 H2XD 109.5 . . ?
S1X2 C2X2 H2XE 109.5 . . ?
S1X2 C2X2 H2XF 109.5 . . ?
H2XD C2X2 H2XE 109.5 . . ?
H2XD C2X2 H2XF 109.5 . . ?
H2XE C2X2 H2XF 109.5 . . ?
O1Y S1Y C1Y 106.83(16) . . ?
O1Y S1Y C2Y 105.91(15) . . ?
C1Y S1Y C2Y 97.37(16) . . ?
S1Y C1Y H1YA 109.5 . . ?
S1Y C1Y H1YB 109.5 . . ?
S1Y C1Y H1YC 109.5 . . ?
H1YA C1Y H1YB 109.5 . . ?
H1YA C1Y H1YC 109.5 . . ?
H1YB C1Y H1YC 109.5 . . ?
S1Y C2Y H2YA 109.5 . . ?
S1Y C2Y H2YB 109.5 . . ?
S1Y C2Y H2YC 109.5 . . ?
H2YA C2Y H2YB 109.5 . . ?
H2YA C2Y H2YC 109.5 . . ?
H2YB C2Y H2YC 109.5 . . ?
O1Y2 S1Y2 C1Y2 104.3(12) . . ?
O1Y2 S1Y2 C2Y2 108.1(10) . . ?
C1Y2 S1Y2 C2Y2 104.9(13) . . ?
S1Y2 C1Y2 H1YD 109.5 . . ?
S1Y2 C1Y2 H1YE 109.5 . . ?
S1Y2 C1Y2 H1YF 109.5 . . ?
H1YD C1Y2 H1YE 109.5 . . ?
H1YD C1Y2 H1YF 109.5 . . ?
H1YE C1Y2 H1YF 109.5 . . ?
S1Y2 C2Y2 H2YD 109.5 . . ?
S1Y2 C2Y2 H2YE 109.5 . . ?
S1Y2 C2Y2 H2YF 109.5 . . ?
H2YD C2Y2 H2YE 109.5 . . ?
H2YD C2Y2 H2YF 109.5 . . ?
H2YE C2Y2 H2YF 109.5 . . ?

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
O1A C18A C19A C20A 177.63(18) . . . . ?
N1A C16A C17A C18A -178.62(17) . . . . ?
N1A C16A C17A C22A 2.0(2) . . . . ?
N1A C23A C24A O2A 159.91(17) . . . . ?
N1A C23A C24A N2A -20.9(3) . . . . ?
N2A C25A C26A C27A 177.22(16) . . . . ?
C1A C2A C3A C4A -175.38(18) . . . . ?
C1A C2A C7A C6A 176.47(17) . . . . ?
C1A C2A C7A C8A -0.2(2) . . . . ?
C1A C15A C16A N1A -7.2(3) . . . . ?
C1A C15A C16A C17A 168.15(18) . . . . ?
C1A C15A C20A C8A 1.5(2) . . . . ?
C1A C15A C20A C19A -173.03(17) . . . . ?
C2A C1A C14A C9A -55.6(2) . . . . ?
C2A C1A C14A C13A 125.8(2) . . . . ?
C2A C1A C15A C16A -116.6(2) . . . . ?
C2A C1A C15A C20A 55.8(2) . . . . ?
C2A C3A C4A C5A -0.5(3) . . . . ?
C2A C7A C8A C9A -54.7(2) . . . . ?
C2A C7A C8A C20A 57.4(2) . . . . ?
C3A C2A C7A C6A 0.6(3) . . . . ?
C3A C2A C7A C8A -176.01(17) . . . . ?
C3A C4A C5A C6A 0.7(3) . . . . ?
C4A C5A C6A C7A -0.2(3) . . . . ?
C5A C6A C7A C2A -0.4(3) . . . . ?
C5A C6A C7A C8A 175.73(18) . . . . ?
C6A C7A C8A C9A 128.9(2) . . . . ?
C6A C7A C8A C20A -118.9(2) . . . . ?
C7A C2A C3A C4A -0.2(3) . . . . ?
C7A C8A C9A C10A -125.8(2) . . . . ?
C7A C8A C9A C14A 55.0(2) . . . . ?
C7A C8A C20A C15A -58.2(2) . . . . ?
C7A C8A C20A C19A 116.3(2) . . . . ?
C8A C9A C10A C11A -178.59(19) . . . . ?
C8A C9A C14A C1A 0.2(2) . . . . ?
C8A C9A C14A C13A 178.83(18) . . . . ?
C9A C8A C20A C15A 54.0(2) . . . . ?
C9A C8A C20A C19A -131.54(19) . . . . ?
C9A C10A C11A C12A -0.3(3) . . . . ?
C10A C9A C14A C1A -179.08(17) . . . . ?
C10A C9A C14A C13A -0.4(3) . . . . ?
C10A C11A C12A C13A 0.0(3) . . . . ?
C11A C12A C13A C14A 0.1(3) . . . . ?
C12A C13A C14A C1A 178.5(2) . . . . ?
C12A C13A C14A C9A 0.1(3) . . . . ?
C14A C1A C2A C3A -128.7(2) . . . . ?
C14A C1A C2A C7A 55.7(2) . . . . ?
C14A C1A C15A C16A 130.9(2) . . . . ?
C14A C1A C15A C20A -56.6(2) . . . . ?
C14A C9A C10A C11A 0.5(3) . . . . ?
C15A C1A C2A C3A 119.6(2) . . . . ?
C15A C1A C2A C7A -55.95(19) . . . . ?
C15A C1A C14A C9A 54.9(2) . . . . ?
C15A C1A C14A C13A -123.7(2) . . . . ?
C15A C16A C17A C18A 5.2(3) . . . . ?
C15A C16A C17A C22A -174.28(17) . . . . ?
C16A N1A C23A C22A -0.2(2) . . . . ?
C16A N1A C23A C24A 176.89(16) . . . . ?
C16A C15A C20A C8A 174.84(17) . . . . ?
C16A C15A C20A C19A 0.3(3) . . . . ?
C16A C17A C18A O1A 178.62(16) . . . . ?
C16A C17A C18A C19A -2.2(3) . . . . ?
C16A C17A C22A C23A -2.0(2) . . . . ?
C17A C18A C19A C20A -1.4(3) . . . . ?
C17A C22A C23A N1A 1.4(2) . . . . ?
C17A C22A C23A C24A -175.44(18) . . . . ?
C18A C17A C22A C23A 178.6(2) . . . . ?
C18A C19A C20A C8A -171.39(18) . . . . ?
C18A C19A C20A C15A 2.5(3) . . . . ?
C20A C8A C9A C10A 123.9(2) . . . . ?
C20A C8A C9A C14A -55.3(2) . . . . ?
C20A C15A C16A N1A -179.45(19) . . . . ?
C20A C15A C16A C17A -4.1(3) . . . . ?
C21A O1A C18A C17A 175.94(19) . . . . ?
C21A O1A C18A C19A -3.2(3) . . . . ?
C22A C17A C18A O1A -2.1(3) . . . . ?
C22A C17A C18A C19A 177.0(2) . . . . ?
C22A C23A C24A O2A -23.6(3) . . . . ?
C22A C23A C24A N2A 155.53(19) . . . . ?
C23A N1A C16A C15A 174.66(19) . . . . ?
C23A N1A C16A C17A -1.1(2) . . . . ?
C24A N2A C25A C26A -162.34(17) . . . . ?
C25A N2A C24A O2A -3.8(3) . . . . ?
C25A N2A C24A C23A 177.03(16) . . . . ?
C25A C26A C27A C28A -173.39(19) . . . . ?
O1B C18B C19B C20B -179.20(19) . . . . ?
N1B C16B C17B C18B -179.93(18) . . . . ?
N1B C16B C17B C22B 1.0(2) . . . . ?
N1B C23B C24B O2B 166.32(18) . . . . ?
N1B C23B C24B N2B -14.5(3) . . . . ?
N2B C25B C26B C27B -170.0(2) . . . . ?
C1B C2B C3B C4B 176.84(19) . . . . ?
C1B C2B C7B C6B -178.08(18) . . . . ?
C1B C2B C7B C8B 0.0(2) . . . . ?
C1B C15B C16B N1B 0.3(4) . . . . ?
C1B C15B C16B C17B 178.86(19) . . . . ?
C1B C15B C20B C8B 1.4(2) . . . . ?
C1B C15B C20B C19B -179.36(19) . . . . ?
C2B C1B C14B C9B -56.4(2) . . . . ?
C2B C1B C14B C13B 121.3(2) . . . . ?
C2B C1B C15B C16B -126.5(2) . . . . ?
C2B C1B C15B C20B 54.0(2) . . . . ?
C2B C3B C4B C5B 0.6(3) . . . . ?
C2B C7B C8B C9B -56.7(2) . . . . ?
C2B C7B C8B C20B 55.4(2) . . . . ?
C3B C2B C7B C6B -0.9(3) . . . . ?
C3B C2B C7B C8B 177.22(18) . . . . ?
C3B C4B C5B C6B -0.6(3) . . . . ?
C4B C5B C6B C7B -0.2(3) . . . . ?
C5B C6B C7B C2B 1.0(3) . . . . ?
C5B C6B C7B C8B -176.9(2) . . . . ?
C6B C7B C8B C9B 121.2(2) . . . . ?
C6B C7B C8B C20B -126.7(2) . . . . ?
C7B C2B C3B C4B 0.1(3) . . . . ?
C7B C8B C9B C10B -120.8(2) . . . . ?
C7B C8B C9B C14B 57.2(2) . . . . ?
C7B C8B C20B C15B -56.3(2) . . . . ?
C7B C8B C20B C19B 124.5(2) . . . . ?
C8B C9B C10B C11B 177.8(2) . . . . ?
C8B C9B C14B C1B -0.5(3) . . . . ?
C8B C9B C14B C13B -178.4(2) . . . . ?
C9B C8B C20B C15B 54.5(2) . . . . ?
C9B C8B C20B C19B -124.7(2) . . . . ?
C9B C10B C11B C12B 0.5(4) . . . . ?
C10B C9B C14B C1B 177.6(2) . . . . ?
C10B C9B C14B C13B -0.3(3) . . . . ?
C10B C11B C12B C13B -0.7(5) . . . . ?
C11B C12B C13B C14B 0.3(4) . . . . ?
C12B C13B C14B C1B -177.4(2) . . . . ?
C12B C13B C14B C9B 0.2(4) . . . . ?
C14B C1B C2B C3B -120.0(2) . . . . ?
C14B C1B C2B C7B 57.0(2) . . . . ?
C14B C1B C15B C16B 122.4(2) . . . . ?
C14B C1B C15B C20B -57.1(2) . . . . ?
C14B C9B C10B C11B 0.0(4) . . . . ?
C15B C1B C2B C3B 128.6(2) . . . . ?
C15B C1B C2B C7B -54.5(2) . . . . ?
C15B C1B C14B C9B 55.9(2) . . . . ?
C15B C1B C14B C13B -126.4(2) . . . . ?
C15B C16B C17B C18B 1.3(3) . . . . ?
C15B C16B C17B C22B -177.82(18) . . . . ?
C16B N1B C23B C22B 0.3(2) . . . . ?
C16B N1B C23B C24B 179.39(18) . . . . ?
C16B C15B C20B C8B -178.14(18) . . . . ?
C16B C15B C20B C19B 1.1(3) . . . . ?
C16B C17B C18B O1B 178.75(17) . . . . ?
C16B C17B C18B C19B -0.2(3) . . . . ?
C16B C17B C22B C23B -0.8(2) . . . . ?
C17B C18B C19B C20B -0.4(3) . . . . ?
C17B C22B C23B N1B 0.4(2) . . . . ?
C17B C22B C23B C24B -178.72(18) . . . . ?
C18B C17B C22B C23B -179.7(2) . . . . ?
C18B C19B C20B C8B 179.1(2) . . . . ?
C18B C19B C20B C15B -0.1(3) . . . . ?
C20B C8B C9B C10B 126.9(2) . . . . ?
C20B C8B C9B C14B -55.1(2) . . . . ?
C20B C15B C16B N1B 179.8(2) . . . . ?
C20B C15B C16B C17B -1.7(3) . . . . ?
C21B O1B C18B C17B 175.89(19) . . . . ?
C21B O1B C18B C19B -5.3(3) . . . . ?
C22B C17B C18B O1B -2.5(3) . . . . ?
C22B C17B C18B C19B 178.6(2) . . . . ?
C22B C23B C24B O2B -14.7(3) . . . . ?
C22B C23B C24B N2B 164.50(19) . . . . ?
C23B N1B C16B C15B 177.9(2) . . . . ?
C23B N1B C16B C17B -0.8(2) . . . . ?
C24B N2B C25B C26B 114.2(2) . . . . ?
C25B N2B C24B O2B -1.8(3) . . . . ?
C25B N2B C24B C23B 179.01(17) . . . . ?
C25B C26B C27B C28B -60.1(3) . . . . ?
O1C C18C C19C C20C -178.02(17) . . . . ?
O2C C24C N2C C25C 3.5(3) . . . . ?
O2C C24C N2G C25G -50(2) . . . . ?
N1C C16C C17C C18C -177.33(16) . . . . ?
N1C C16C C17C C22C 0.0(2) . . . . ?
N1C C23C C24C O2C 13.2(3) . . . . ?
N1C C23C C24C N2C -163.43(17) . . . . ?
N1C C23C C24C N2G 142.4(10) . . . . ?
C1C C2C C3C C4C 178.09(18) . . . . ?
C1C C2C C7C C6C -179.63(17) . . . . ?
C1C C2C C7C C8C -1.1(2) . . . . ?
C1C C15C C16C N1C -1.4(3) . . . . ?
C1C C15C C16C C17C -179.65(17) . . . . ?
C1C C15C C20C C8C 2.1(2) . . . . ?
C1C C15C C20C C19C -179.80(16) . . . . ?
C2C C1C C14C C9C -57.38(19) . . . . ?
C2C C1C C14C C13C 121.98(19) . . . . ?
C2C C1C C15C C16C -129.09(19) . . . . ?
C2C C1C C15C C20C 53.6(2) . . . . ?
C2C C3C C4C C5C 0.4(3) . . . . ?
C2C C7C C8C C9C -54.9(2) . . . . ?
C2C C7C C8C C20C 56.9(2) . . . . ?
C3C C2C C7C C6C -2.0(3) . . . . ?
C3C C2C C7C C8C 176.58(17) . . . . ?
C3C C4C C5C C6C -0.3(3) . . . . ?
C4C C5C C6C C7C -0.8(3) . . . . ?
C5C C6C C7C C2C 2.0(3) . . . . ?
C5C C6C C7C C8C -176.34(18) . . . . ?
C6C C7C C8C C9C 123.5(2) . . . . ?
C6C C7C C8C C20C -124.6(2) . . . . ?
C7C C2C C3C C4C 0.8(3) . . . . ?
C7C C8C C9C C10C -125.0(2) . . . . ?
C7C C8C C9C C14C 54.8(2) . . . . ?
C7C C8C C20C C15C -57.4(2) . . . . ?
C7C C8C C20C C19C 124.53(19) . . . . ?
C8C C9C C10C C11C 178.01(18) . . . . ?
C8C C9C C14C C1C 1.6(2) . . . . ?
C8C C9C C14C C13C -177.83(16) . . . . ?
C9C C8C C20C C15C 54.6(2) . . . . ?
C9C C8C C20C C19C -123.50(19) . . . . ?
C9C C10C C11C C12C 0.1(3) . . . . ?
C10C C9C C14C C1C -178.64(17) . . . . ?
C10C C9C C14C C13C 2.0(3) . . . . ?
C10C C11C C12C C13C 1.4(3) . . . . ?
C11C C12C C13C C14C -1.2(3) . . . . ?
C12C C13C C14C C1C -179.80(17) . . . . ?
C12C C13C C14C C9C -0.5(3) . . . . ?
C14C C1C C2C C3C -120.2(2) . . . . ?
C14C C1C C2C C7C 57.26(19) . . . . ?
C14C C1C C15C C16C 120.1(2) . . . . ?
C14C C1C C15C C20C -57.2(2) . . . . ?
C14C C9C C10C C11C -1.7(3) . . . . ?
C15C C1C C2C C3C 128.87(19) . . . . ?
C15C C1C C2C C7C -53.6(2) . . . . ?
C15C C1C C14C C9C 54.3(2) . . . . ?
C15C C1C C14C C13C -126.34(19) . . . . ?
C15C C16C C17C C18C 1.3(3) . . . . ?
C15C C16C C17C C22C 178.64(16) . . . . ?
C16C N1C C23C C22C -1.7(2) . . . . ?
C16C N1C C23C C24C 177.20(16) . . . . ?
C16C C15C C20C C8C -175.54(16) . . . . ?
C16C C15C C20C C19C 2.5(3) . . . . ?
C16C C17C C18C O1C 178.28(16) . . . . ?
C16C C17C C18C C19C -0.1(3) . . . . ?
C16C C17C C22C C23C -1.0(2) . . . . ?
C17C C18C C19C C20C 0.2(3) . . . . ?
C17C C22C C23C N1C 1.6(2) . . . . ?
C17C C22C C23C C24C -177.04(19) . . . . ?
C18C C17C C22C C23C 175.8(2) . . . . ?
C18C C19C C20C C8C 176.37(17) . . . . ?
C18C C19C C20C C15C -1.5(3) . . . . ?
C20C C8C C9C C10C 123.3(2) . . . . ?
C20C C8C C9C C14C -57.0(2) . . . . ?
C20C C15C C16C N1C 175.84(18) . . . . ?
C20C C15C C16C C17C -2.4(3) . . . . ?
C21C O1C C18C C17C -165.43(17) . . . . ?
C21C O1C C18C C19C 12.9(3) . . . . ?
C22C C17C C18C O1C 1.8(3) . . . . ?
C22C C17C C18C C19C -176.7(2) . . . . ?
C22C C23C C24C O2C -168.18(19) . . . . ?
C22C C23C C24C N2C 15.1(3) . . . . ?
C22C C23C C24C N2G -39.0(10) . . . . ?
C23C N1C C16C C15C -177.45(19) . . . . ?
C23C N1C C16C C17C 1.0(2) . . . . ?
C23C C24C N2C C25C -179.91(19) . . . . ?
C23C C24C N2G C25G 173.0(15) . . . . ?
C24C N2C C25C C26C 113.8(3) . . . . ?
C24C N2G C25G C26G -116(2) . . . . ?
N2C C25C C26C C27C 65.5(4) . . . . ?
C25C C26C C27C C28C -179.4(4) . . . . ?
N2G C25G C26G C27G 56(4) . . . . ?
C25G C26G C27G C28G 175(4) . . . . ?
O1D C18D C19D C20D -179.83(18) . . . . ?
N1D C16D C17D C18D 178.30(16) . . . . ?
N1D C16D C17D C22D -0.8(2) . . . . ?
N1D C23D C24D O2D 4.5(3) . . . . ?
N1D C23D C24D N2D -175.62(18) . . . . ?
N2D C25D C26D C27D 172.3(4) . . . . ?
N2D C25F C26F C27F 65.5(8) . . . . ?
C1D C2D C3D C4D 179.46(18) . . . . ?
C1D C2D C7D C6D -178.96(18) . . . . ?
C1D C2D C7D C8D -0.5(2) . . . . ?
C1D C15D C16D N1D -0.7(3) . . . . ?
C1D C15D C16D C17D 177.41(18) . . . . ?
C1D C15D C20D C8D 0.3(2) . . . . ?
C1D C15D C20D C19D -177.93(18) . . . . ?
C2D C1D C14D C9D -57.5(2) . . . . ?
C2D C1D C14D C13D 119.5(2) . . . . ?
C2D C1D C15D C16D -121.1(2) . . . . ?
C2D C1D C15D C20D 55.6(2) . . . . ?
C2D C3D C4D C5D -0.6(3) . . . . ?
C2D C7D C8D C9D -56.5(2) . . . . ?
C2D C7D C8D C20D 56.4(2) . . . . ?
C3D C2D C7D C6D -0.2(3) . . . . ?
C3D C2D C7D C8D 178.33(18) . . . . ?
C3D C4D C5D C6D -0.3(3) . . . . ?
C4D C5D C6D C7D 1.0(3) . . . . ?
C5D C6D C7D C2D -0.7(3) . . . . ?
C5D C6D C7D C8D -179.01(19) . . . . ?
C6D C7D C8D C9D 121.8(2) . . . . ?
C6D C7D C8D C20D -125.2(2) . . . . ?
C7D C2D C3D C4D 0.9(3) . . . . ?
C7D C8D C9D C10D -119.8(2) . . . . ?
C7D C8D C9D C14D 56.7(2) . . . . ?
C7D C8D C20D C15D -56.3(2) . . . . ?
C7D C8D C20D C19D 121.9(2) . . . . ?
C8D C9D C10D C11D 175.9(2) . . . . ?
C8D C9D C14D C1D 0.3(2) . . . . ?
C8D C9D C14D C13D -176.89(19) . . . . ?
C9D C8D C20D C15D 55.1(2) . . . . ?
C9D C8D C20D C19D -126.7(2) . . . . ?
C9D C10D C11D C12D 0.3(4) . . . . ?
C10D C9D C14D C1D 177.06(19) . . . . ?
C10D C9D C14D C13D -0.2(3) . . . . ?
C10D C11D C12D C13D 0.1(4) . . . . ?
C11D C12D C13D C14D -0.6(4) . . . . ?
C12D C13D C14D C1D -176.2(2) . . . . ?
C12D C13D C14D C9D 0.6(3) . . . . ?
C14D C1D C2D C3D -121.2(2) . . . . ?
C14D C1D C2D C7D 57.5(2) . . . . ?
C14D C1D C15D C16D 127.9(2) . . . . ?
C14D C1D C15D C20D -55.3(2) . . . . ?
C14D C9D C10D C11D -0.3(3) . . . . ?
C15D C1D C2D C3D 126.4(2) . . . . ?
C15D C1D C2D C7D -54.9(2) . . . . ?
C15D C1D C14D C9D 54.5(2) . . . . ?
C15D C1D C14D C13D -128.5(2) . . . . ?
C15D C16D C17D C18D -0.2(3) . . . . ?
C15D C16D C17D C22D -179.32(17) . . . . ?
C16D N1D C23D C22D -0.6(2) . . . . ?
C16D N1D C23D C24D -177.18(16) . . . . ?
C16D C15D C20D C8D 177.53(17) . . . . ?
C16D C15D C20D C19D -0.7(3) . . . . ?
C16D C17D C18D O1D 179.81(16) . . . . ?
C16D C17D C18D C19D -0.2(3) . . . . ?
C16D C17D C22D C23D 0.4(2) . . . . ?
C17D C18D C19D C20D 0.2(3) . . . . ?
C17D C22D C23D N1D 0.1(2) . . . . ?
C17D C22D C23D C24D 176.21(19) . . . . ?
C18D C17D C22D C23D -178.5(2) . . . . ?
C18D C19D C20D C8D -177.77(18) . . . . ?
C18D C19D C20D C15D 0.3(3) . . . . ?
C20D C8D C9D C10D 127.9(2) . . . . ?
C20D C8D C9D C14D -55.6(2) . . . . ?
C20D C15D C16D N1D -177.45(19) . . . . ?
C20D C15D C16D C17D 0.7(3) . . . . ?
C21D O1D C18D C17D -176.13(16) . . . . ?
C21D O1D C18D C19D 3.9(3) . . . . ?
C22D C17D C18D O1D -1.4(3) . . . . ?
C22D C17D C18D C19D 178.57(19) . . . . ?
C22D C23D C24D O2D -171.34(19) . . . . ?
C22D C23D C24D N2D 8.6(3) . . . . ?
C23D N1D C16D C15D 179.17(19) . . . . ?
C23D N1D C16D C17D 0.8(2) . . . . ?
C24D N2D C25D C26D 107.2(5) . . . . ?
C24D N2D C25F C26F -117.7(6) . . . . ?
C25D N2D C24D O2D -9.7(5) . . . . ?
C25D N2D C24D C23D 170.4(4) . . . . ?
C25D C26D C27D C28D 66.7(6) . . . . ?
C25F N2D C24D O2D 18.5(5) . . . . ?
C25F N2D C24D C23D -161.4(4) . . . . ?
C25F C26F C27F C28F 80.3(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_JM39
_database_code_depnum_ccdc_archive 'CCDC 2152150'
loop_
_audit_author_name
_audit_author_address
'Lukasz Dobrzycki'
;Advanced Crystal Engineering Laboratory (aceLAB) at the Chemistry Department of the University of Wa
Poland
;
_audit_update_record             
;
2022-02-15 deposited with the CCDC.	2025-07-02 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C142 H214 F6 N16 O12 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         2479.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.0525(8)
_cell_length_b                   19.6640(9)
_cell_length_c                   22.1200(11)
_cell_angle_alpha                90
_cell_angle_beta                 110.6794(15)
_cell_angle_gamma                90
_cell_volume                     6939.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.2934
_cell_measurement_theta_max      24.4249
_cell_measurement_temperature    103.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.062
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2684

_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
(Bruker AXS Inc., 2016)
;
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      103.(2)

_diffrn_source                   'fine focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  TRIUMPH

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega and phi scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            108454
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26

_refine_special_details          
;
;

_reflns_number_total             12270
_reflns_number_gt                7378
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1305
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_gt          0.1938
_refine_ls_wR_factor_ref         0.2361
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.041
_refine_ls_number_reflns         12270
_refine_ls_number_parameters     944
_refine_ls_number_restraints     215
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1040P)²+7.7195P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX3 V2017 (Bruker AXS Inc., 2017)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2017 (Bruker AXS Inc., 2017)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1A 0.5 0.5 0.5 0.0388(3) Uani d . P DS 0.899(4) A 1
F F1A 0.42334(17) 0.44666(13) 0.49634(14) 0.0697(9) Uani d . P D 0.899(4) A 1
F F2A 0.44652(19) 0.52864(14) 0.42610(13) 0.0699(9) Uani d U P D 0.899(4) A 1
F F3A 0.45798(19) 0.55952(14) 0.53191(14) 0.0703(9) Uani d U P D 0.899(4) A 1
Si Si1B 0.5 0.5 0.5 0.0388(3) Uani d . P DS 0.101(4) A 2
F F1B 0.4025(10) 0.5065(13) 0.4763(11) 0.072(8) Uiso d . P D 0.101(4) A 2
F F2B 0.511(2) 0.5164(15) 0.4310(10) 0.091(5) Uiso d U P D 0.101(4) A 2
F F3B 0.503(2) 0.5821(9) 0.5167(14) 0.093(5) Uiso d U P D 0.101(4) A 2
O O1 0.29751(16) 0.10305(12) 0.38404(12) 0.0517(7) Uani d . . . 1.0 . .
O O2 0.47565(19) 0.21976(14) 0.63096(13) 0.0637(8) Uani d . . . 1.0 . .
O O3 0.04101(15) 0.47775(13) 0.17487(12) 0.0480(6) Uani d . . . 1.0 . .
O O4 0.1819(2) 0.68276(14) 0.36113(17) 0.0793(10) Uani d . . . 1.0 . .
N N2 0.41731(18) 0.30415(14) 0.47544(14) 0.0444(7) Uani d . . . 1.0 . .
H H2N 0.436384 0.346071 0.482802 0.053 Uiso calc U . R 1.0 . .
N N4 0.27346(18) 0.51819(13) 0.35495(14) 0.0419(7) Uani d . . . 1.0 . .
H H4N4 0.322157 0.516455 0.386821 0.05 Uiso calc U . R 1.0 . .
C C1 0.3605(2) 0.37949(16) 0.33840(17) 0.0381(8) Uani d . . . 1.0 . .
H H1 0.392295 0.407793 0.376807 0.046 Uiso calc U . R 1.0 . .
C C2 0.2777(2) 0.30641(17) 0.23918(17) 0.0416(8) Uani d . . . 1.0 . .
H H2 0.245885 0.278103 0.20078 0.05 Uiso calc U . R 1.0 . .
C C3 0.3027(2) 0.26684(17) 0.30272(17) 0.0417(8) Uani d . . . 1.0 . .
C C4 0.2854(2) 0.19793(17) 0.30970(18) 0.0439(9) Uani d . . . 1.0 . .
H H4 0.255747 0.17141 0.272794 0.053 Uiso calc U . R 1.0 . .
C C5 0.3119(2) 0.16892(17) 0.37086(18) 0.0448(9) Uani d . . . 1.0 . .
C C6 0.2368(2) 0.06504(18) 0.33438(18) 0.0485(9) Uani d . . . 1.0 . .
H H6A 0.25657 0.057356 0.297905 0.058 Uiso calc U . R 1.0 B 1
H H6B 0.183153 0.090295 0.318069 0.058 Uiso calc U . R 1.0 B 1
C C7A 0.2245(3) -0.00180(19) 0.3627(2) 0.0569(10) Uani d . P D 0.915(10) C 1
H H7A 0.278088 -0.027129 0.375903 0.068 Uiso calc U P R 0.915(10) C 1
H H7B 0.182695 -0.028542 0.328304 0.068 Uiso calc U P R 0.915(10) C 1
C C8A 0.1961(5) 0.0020(3) 0.4200(3) 0.0631(15) Uani d U P D 0.915(10) C 1
H H8A 0.23716 0.02906 0.454506 0.076 Uiso calc U P R 0.915(10) C 1
H H8B 0.195236 -0.044493 0.436938 0.076 Uiso calc U P R 0.915(10) C 1
C C9A 0.1101(4) 0.0335(3) 0.4039(3) 0.089(2) Uani d . P D 0.915(10) C 1
H H9A 0.112847 0.081952 0.394567 0.134 Uiso calc U P R 0.915(10) C 1
H H9B 0.091345 0.02807 0.440668 0.134 Uiso calc U P R 0.915(10) C 1
H H9C 0.070446 0.010753 0.365913 0.134 Uiso calc U P R 0.915(10) C 1
C C7B 0.2245(3) -0.00180(19) 0.3627(2) 0.0569(10) Uani d . P D 0.085(10) C 2
H H7C 0.277785 -0.027113 0.38159 0.068 Uiso calc U P R 0.085(10) C 2
H H7D 0.182661 -0.030697 0.330492 0.068 Uiso calc U P R 0.085(10) C 2
C C8B 0.192(6) 0.024(2) 0.414(3) 0.064(6) Uiso d U P D 0.085(10) C 2
H H8C 0.237635 0.048771 0.447904 0.077 Uiso calc U P R 0.085(10) C 2
H H8D 0.145461 0.05631 0.394635 0.077 Uiso calc U P R 0.085(10) C 2
C C9B 0.163(4) -0.035(3) 0.444(3) 0.09(2) Uiso d . P D 0.085(10) C 2
H H9D 0.141784 -0.018134 0.477465 0.142 Uiso calc U P R 0.085(10) C 2
H H9E 0.117285 -0.058958 0.410754 0.142 Uiso calc U P R 0.085(10) C 2
H H9F 0.209248 -0.066479 0.4639 0.142 Uiso calc U P R 0.085(10) C 2
C C10 0.3573(2) 0.20807(17) 0.42505(18) 0.0453(9) Uani d . . . 1.0 . .
C C11 0.3908(2) 0.19569(18) 0.49253(18) 0.0499(9) Uani d . . . 1.0 . .
H H11 0.389049 0.153792 0.513386 0.06 Uiso calc U . R 1.0 . .
C C12 0.4262(2) 0.25487(18) 0.52217(18) 0.0491(9) Uani d . . . 1.0 . .
C C13 0.4702(2) 0.26622(19) 0.59207(18) 0.0511(10) Uani d . . . 1.0 . .
N N1A 0.5037(2) 0.32778(16) 0.61063(14) 0.0508(8) Uani d . P D 0.664(10) D 1
H H1A 0.493129 0.360306 0.581514 0.061 Uiso calc U P R 0.664(10) D 1
C C14A 0.5574(6) 0.3435(6) 0.6776(3) 0.058(3) Uani d . P D 0.664(10) D 1
H H14A 0.603844 0.373364 0.676989 0.07 Uiso calc U P R 0.664(10) D 1
H H14B 0.582245 0.300776 0.699852 0.07 Uiso calc U P R 0.664(10) D 1
C C15A 0.5094(5) 0.3785(4) 0.7156(4) 0.083(3) Uani d . P D 0.664(10) D 1
H H15A 0.54965 0.389444 0.75922 0.099 Uiso calc U P R 0.664(10) D 1
H H15B 0.487079 0.422053 0.693961 0.099 Uiso calc U P R 0.664(10) D 1
C C16A 0.4392(5) 0.3396(4) 0.7231(4) 0.075(2) Uani d . P D 0.664(10) D 1
H H16A 0.45872 0.29284 0.737317 0.089 Uiso calc U P R 0.664(10) D 1
H H16B 0.393701 0.336188 0.680434 0.089 Uiso calc U P R 0.664(10) D 1
C C17A 0.4037(7) 0.3704(6) 0.7710(6) 0.115(4) Uani d U P D 0.664(10) D 1
H H17A 0.397284 0.419594 0.763987 0.172 Uiso calc U P R 0.664(10) D 1
H H17B 0.442056 0.361431 0.815137 0.172 Uiso calc U P R 0.664(10) D 1
H H17C 0.348983 0.350016 0.764797 0.172 Uiso calc U P R 0.664(10) D 1
N N1B 0.5037(2) 0.32778(16) 0.61063(14) 0.0508(8) Uani d . P D 0.336(10) D 2
H H1B 0.506144 0.357384 0.581516 0.061 Uiso calc U P R 0.336(10) D 2
C C14B 0.5366(11) 0.3462(15) 0.6800(6) 0.062(7) Uiso d . P D 0.336(10) D 2
H H14C 0.57106 0.38788 0.686219 0.074 Uiso calc U P R 0.336(10) D 2
H H14D 0.572831 0.309069 0.705144 0.074 Uiso calc U P R 0.336(10) D 2
C C15B 0.4660(12) 0.3580(12) 0.7044(8) 0.088(7) Uiso d . P D 0.336(10) D 2
H H15C 0.425576 0.390878 0.676012 0.105 Uiso calc U P R 0.336(10) D 2
H H15D 0.436073 0.314801 0.704088 0.105 Uiso calc U P R 0.336(10) D 2
C C16B 0.5013(9) 0.3854(9) 0.7716(7) 0.087(6) Uiso d . P D 0.336(10) D 2
H H16C 0.525497 0.430918 0.770335 0.104 Uiso calc U P R 0.336(10) D 2
H H16D 0.547378 0.355296 0.797702 0.104 Uiso calc U P R 0.336(10) D 2
C C17B 0.4377(12) 0.3910(12) 0.8039(11) 0.104(7) Uiso d . P D 0.336(10) D 2
H H17D 0.388784 0.416287 0.775878 0.156 Uiso calc U P R 0.336(10) D 2
H H17E 0.462354 0.415129 0.845076 0.156 Uiso calc U P R 0.336(10) D 2
H H17F 0.42028 0.345429 0.811845 0.156 Uiso calc U P R 0.336(10) D 2
C C18 0.3741(2) 0.27714(17) 0.41615(17) 0.0417(8) Uani d . . . 1.0 . .
C C19 0.3469(2) 0.30650(17) 0.35534(17) 0.0411(8) Uani d . . . 1.0 . .
C C20 0.2287(2) 0.36898(17) 0.24700(16) 0.0387(8) Uani d . . . 1.0 . .
C C21 0.1494(2) 0.38976(18) 0.20426(17) 0.0415(8) Uani d . . . 1.0 . .
H H21 0.118954 0.361861 0.168627 0.05 Uiso calc U . R 1.0 . .
C C22 0.1162(2) 0.45073(18) 0.21440(16) 0.0408(8) Uani d . . . 1.0 . .
C C23 0.0057(2) 0.45074(19) 0.11009(17) 0.0491(9) Uani d . . . 1.0 . .
H H23A -0.020362 0.405865 0.110612 0.059 Uiso calc U . R 1.0 . .
H H23B 0.049954 0.445154 0.091152 0.059 Uiso calc U . R 1.0 . .
C C24 -0.0595(2) 0.50102(19) 0.07101(18) 0.0500(9) Uani d . . . 1.0 . .
H H24A -0.100313 0.508737 0.092891 0.06 Uiso calc U . R 1.0 . .
H H24B -0.090245 0.481056 0.028058 0.06 Uiso calc U . R 1.0 . .
C C25 -0.0232(3) 0.5686(2) 0.0618(2) 0.0574(10) Uani d . . . 1.0 . .
H H25A 0.017423 0.561094 0.0397 0.069 Uiso calc U . R 1.0 . .
H H25B 0.007668 0.588698 0.104714 0.069 Uiso calc U . R 1.0 . .
C C26 -0.0898(3) 0.6188(2) 0.0225(2) 0.0721(13) Uani d . . . 1.0 . .
H H26A -0.120763 0.599194 -0.020004 0.108 Uiso calc U . R 1.0 . .
H H26B -0.062913 0.661206 0.017064 0.108 Uiso calc U . R 1.0 . .
H H26C -0.128733 0.628192 0.045181 0.108 Uiso calc U . R 1.0 . .
C C27 0.1605(2) 0.49104(17) 0.26760(16) 0.0390(8) Uani d . . . 1.0 . .
C C28 0.1484(2) 0.55706(18) 0.28944(18) 0.0447(9) Uani d . . . 1.0 . .
H H28 0.100635 0.585272 0.270965 0.054 Uiso calc U . R 1.0 . .
C C29 0.2172(2) 0.57224(17) 0.34128(18) 0.0456(9) Uani d . . . 1.0 . .
C C30 0.2340(3) 0.63663(19) 0.3775(2) 0.0551(10) Uani d . . . 1.0 . .
N N3A 0.3075(2) 0.64339(16) 0.42632(19) 0.0632(10) Uani d . P D 0.508(10) E 1
H H3A 0.342246 0.609078 0.44084 0.076 Uiso calc U P R 0.508(10) E 1
C C31A 0.3261(8) 0.7120(5) 0.4538(6) 0.059(3) Uani d U P D 0.508(10) E 1
H H31A 0.304163 0.746552 0.419401 0.071 Uiso calc U P R 0.508(10) E 1
H H31B 0.38747 0.718377 0.474261 0.071 Uiso calc U P R 0.508(10) E 1
C C32A 0.2852(7) 0.7198(5) 0.5032(4) 0.079(4) Uani d . P D 0.508(10) E 1
H H32A 0.288033 0.768274 0.515875 0.095 Uiso calc U P R 0.508(10) E 1
H H32B 0.225224 0.707672 0.482826 0.095 Uiso calc U P R 0.508(10) E 1
C C33A 0.3219(8) 0.6784(5) 0.5624(4) 0.092(4) Uani d . P D 0.508(10) E 1
H H33A 0.382405 0.68908 0.581495 0.11 Uiso calc U P R 0.508(10) E 1
H H33B 0.316953 0.629852 0.549664 0.11 Uiso calc U P R 0.508(10) E 1
C C34A 0.2849(11) 0.6869(8) 0.6136(6) 0.126(6) Uani d . P D 0.508(10) E 1
H H34A 0.27527 0.735339 0.618794 0.19 Uiso calc U P R 0.508(10) E 1
H H34B 0.323593 0.668681 0.65449 0.19 Uiso calc U P R 0.508(10) E 1
H H34C 0.23155 0.66237 0.601223 0.19 Uiso calc U P R 0.508(10) E 1
N N3B 0.3075(2) 0.64339(16) 0.42632(19) 0.0632(10) Uani d . P D 0.492(10) E 2
H H3B 0.342216 0.608871 0.431813 0.076 Uiso calc U P R 0.492(10) E 2
C C31B 0.3393(9) 0.7009(7) 0.4728(6) 0.067(4) Uiso d U P D 0.492(10) E 2
H H31C 0.400317 0.705145 0.482085 0.081 Uiso calc U P R 0.492(10) E 2
H H31D 0.312831 0.74326 0.450674 0.081 Uiso calc U P R 0.492(10) E 2
C C32B 0.3264(9) 0.6976(9) 0.5336(7) 0.100(6) Uiso d . P D 0.492(10) E 2
H H32C 0.353002 0.737723 0.559861 0.12 Uiso calc U P R 0.492(10) E 2
H H32D 0.354808 0.656537 0.557216 0.12 Uiso calc U P R 0.492(10) E 2
C C33B 0.2363(8) 0.6954(8) 0.5274(7) 0.109(5) Uiso d . P D 0.492(10) E 2
H H33C 0.209008 0.735026 0.5007 0.131 Uiso calc U P R 0.492(10) E 2
H H33D 0.212042 0.65439 0.501584 0.131 Uiso calc U P R 0.492(10) E 2
C C34B 0.2080(15) 0.6947(12) 0.5835(10) 0.186(10) Uiso d . P D 0.492(10) E 2
H H34D 0.146668 0.696728 0.568121 0.278 Uiso calc U P R 0.492(10) E 2
H H34E 0.231381 0.734154 0.611039 0.278 Uiso calc U P R 0.492(10) E 2
H H34F 0.227274 0.652858 0.608325 0.278 Uiso calc U P R 0.492(10) E 2
C C35 0.2399(2) 0.46826(16) 0.31028(16) 0.0376(8) Uani d . . . 1.0 . .
C C36 0.2740(2) 0.40719(17) 0.30040(16) 0.0386(8) Uani d . . . 1.0 . .
C C37 0.3590(2) 0.33618(17) 0.23481(18) 0.0429(8) Uani d . . . 1.0 . .
C C38 0.3875(2) 0.32821(19) 0.18289(18) 0.0479(9) Uani d . . . 1.0 . .
H H38 0.357604 0.298905 0.148267 0.057 Uiso calc U . R 1.0 F 1
C C39A 0.4590(8) 0.3625(9) 0.1806(7) 0.042(3) Uani d . P D 0.397(3) G 1
O O5A 0.4913(4) 0.3625(3) 0.1324(3) 0.0455(15) Uani d . P D 0.397(3) G 1
C C40A 0.4472(7) 0.3238(6) 0.0767(5) 0.055(3) Uani d . P D 0.397(3) G 1
H H40A 0.389607 0.341641 0.056035 0.065 Uiso calc U P R 0.397(3) G 1
H H40B 0.443754 0.275642 0.088454 0.065 Uiso calc U P R 0.397(3) G 1
C C41A 0.4950(7) 0.3297(6) 0.0310(4) 0.069(3) Uani d . P D 0.397(3) G 1
H H41A 0.55526 0.321497 0.055115 0.083 Uiso calc U P R 0.397(3) G 1
H H41B 0.488953 0.376488 0.013365 0.083 Uiso calc U P R 0.397(3) G 1
C C42A 0.4639(9) 0.2795(6) -0.0243(6) 0.078(4) Uiso d . P D 0.397(3) G 1
H H42A 0.404589 0.291021 -0.048633 0.094 Uiso calc U P R 0.397(3) G 1
H H42B 0.495269 0.288994 -0.053489 0.094 Uiso calc U P R 0.397(3) G 1
C C43A 0.4676(10) 0.2036(6) -0.0134(7) 0.090(4) Uiso d . P D 0.397(3) G 1
H H43A 0.444566 0.180185 -0.05513 0.134 Uiso calc U P R 0.397(3) G 1
H H43B 0.525922 0.189582 0.008508 0.134 Uiso calc U P R 0.397(3) G 1
H H43C 0.434534 0.191625 0.013402 0.134 Uiso calc U P R 0.397(3) G 1
C C44A 0.5072(6) 0.4005(5) 0.2345(4) 0.041(2) Uani d U P D 0.397(3) G 1
C C45A 0.5832(4) 0.4384(4) 0.2531(4) 0.0403(19) Uiso d . P D 0.397(3) G 1
H H45A 0.617366 0.444958 0.227742 0.048 Uiso calc U P R 0.397(3) G 1
C C46A 0.5986(4) 0.4636(4) 0.3133(4) 0.0403(19) Uiso d . P D 0.397(3) G 1
C C47A 0.6685(4) 0.5063(4) 0.3518(3) 0.0469(16) Uiso d . P D 0.397(3) G 1
O O6A 0.7249(3) 0.5197(3) 0.3297(3) 0.0600(18) Uiso d . P D 0.397(3) G 1
N N5A 0.6675(4) 0.5333(4) 0.4067(3) 0.060(2) Uiso d . P D 0.397(3) G 1
H H5NA 0.626988 0.520745 0.420264 0.072 Uiso calc U P R 0.397(3) G 1
C C48A 0.7290(6) 0.5824(5) 0.4460(4) 0.079(3) Uiso d . P D 0.397(3) G 1
H H48A 0.699815 0.625007 0.449351 0.094 Uiso calc U P R 0.397(3) G 1
H H48B 0.769381 0.593232 0.424451 0.094 Uiso calc U P R 0.397(3) G 1
C C49A 0.7767(9) 0.5554(8) 0.5139(5) 0.096(5) Uiso d . P D 0.397(3) G 1
H H49A 0.820653 0.588905 0.536465 0.115 Uiso calc U P R 0.397(3) G 1
H H49B 0.737242 0.553172 0.537612 0.115 Uiso calc U P R 0.397(3) G 1
C C50A 0.8161(11) 0.4895(7) 0.5183(8) 0.112(5) Uiso d . P D 0.397(3) G 1
H H50A 0.772834 0.455613 0.495557 0.135 Uiso calc U P R 0.397(3) G 1
H H50B 0.84013 0.475984 0.564294 0.135 Uiso calc U P R 0.397(3) G 1
C C51A 0.8843(13) 0.4881(12) 0.4900(11) 0.158(8) Uiso d . P D 0.397(3) G 1
H H51A 0.913106 0.444131 0.499294 0.237 Uiso calc U P R 0.397(3) G 1
H H51B 0.92448 0.524641 0.509066 0.237 Uiso calc U P R 0.397(3) G 1
H H51C 0.85965 0.494606 0.443095 0.237 Uiso calc U P R 0.397(3) G 1
N N6A 0.5335(3) 0.4454(3) 0.3332(3) 0.0348(18) Uiso d . P D 0.397(3) G 1
H H6NA 0.528024 0.457794 0.369764 0.042 Uiso calc U P R 0.397(3) G 1
C C52A 0.4789(8) 0.4053(10) 0.2871(7) 0.038(4) Uani d . P D 0.397(3) G 1
C C39B 0.4645(13) 0.3529(13) 0.1918(8) 0.059(9) Uiso d . P D 0.192(3) G 2
O O5B 0.5007(7) 0.3431(5) 0.1463(5) 0.067(4) Uiso d . P D 0.192(3) G 2
C C40B 0.4551(11) 0.3074(9) 0.0888(7) 0.075(7) Uiso d . P D 0.192(3) G 2
H H40C 0.401173 0.330743 0.066406 0.09 Uiso calc U P R 0.192(3) G 2
H H40D 0.442766 0.260731 0.099682 0.09 Uiso calc U P R 0.192(3) G 2
C C41B 0.5051(13) 0.3042(9) 0.0451(9) 0.100(7) Uiso d . P D 0.192(3) G 2
H H41C 0.553407 0.273551 0.065111 0.12 Uiso calc U P R 0.192(3) G 2
H H41D 0.469699 0.283203 0.003865 0.12 Uiso calc U P R 0.192(3) G 2
C C42B 0.538(3) 0.3703(12) 0.030(2) 0.138(9) Uiso d . P D 0.192(3) G 2
H H42C 0.56411 0.395765 0.070819 0.166 Uiso calc U P R 0.192(3) G 2
H H42D 0.490084 0.397575 0.00206 0.166 Uiso calc U P R 0.192(3) G 2
C C43B 0.601(3) 0.363(3) -0.003(3) 0.212(17) Uiso d . P D 0.192(3) G 2
H H43D 0.619314 0.408505 -0.011163 0.318 Uiso calc U P R 0.192(3) G 2
H H43E 0.649601 0.337433 0.024744 0.318 Uiso calc U P R 0.192(3) G 2
H H43F 0.575445 0.339246 -0.044137 0.318 Uiso calc U P R 0.192(3) G 2
C C44B 0.5108(9) 0.3905(8) 0.2477(6) 0.048(3) Uiso d U P D 0.192(3) G 2
C C45B 0.5920(7) 0.4206(6) 0.2711(6) 0.064(4) Uiso d . P D 0.192(3) G 2
H H45B 0.630363 0.422163 0.248737 0.076 Uiso calc U P R 0.192(3) G 2
C C46B 0.6051(6) 0.4466(6) 0.3304(5) 0.057(3) Uiso d . P D 0.192(3) G 2
C C47B 0.6788(10) 0.4846(7) 0.3626(8) 0.056(3) Uiso d . P D 0.192(3) G 2
O O6B 0.7376(12) 0.4963(13) 0.3437(11) 0.064(3) Uiso d . P D 0.192(3) G 2
N N5B 0.6802(12) 0.5082(11) 0.4182(9) 0.043(3) Uiso d . P D 0.192(3) G 2
H H5NB 0.638356 0.499531 0.431532 0.051 Uiso calc U P R 0.192(3) G 2
C C48B 0.7506(12) 0.5486(9) 0.4580(10) 0.046(5) Uiso d . P D 0.192(3) G 2
H H48C 0.802448 0.533345 0.45155 0.055 Uiso calc U P R 0.192(3) G 2
H H48D 0.758251 0.542307 0.504132 0.055 Uiso calc U P R 0.192(3) G 2
C C49B 0.7348(16) 0.6261(11) 0.4395(15) 0.090(7) Uiso d U P D 0.192(3) G 2
H H49C 0.72383 0.631082 0.392727 0.108 Uiso calc U P R 0.192(3) G 2
H H49D 0.68364 0.640805 0.447356 0.108 Uiso calc U P R 0.192(3) G 2
C C50B 0.8032(17) 0.6712(11) 0.4747(14) 0.094(7) Uiso d U P D 0.192(3) G 2
H H50C 0.855256 0.654933 0.469204 0.113 Uiso calc U P R 0.192(3) G 2
H H50D 0.811782 0.668687 0.52133 0.113 Uiso calc U P R 0.192(3) G 2
C C51B 0.789(2) 0.7450(12) 0.4530(16) 0.102(8) Uiso d U P D 0.192(3) G 2
H H51D 0.735317 0.760632 0.455621 0.153 Uiso calc U P R 0.192(3) G 2
H H51E 0.78662 0.74872 0.408327 0.153 Uiso calc U P R 0.192(3) G 2
H H51F 0.834418 0.773125 0.481131 0.153 Uiso calc U P R 0.192(3) G 2
N N6B 0.5379(5) 0.4332(5) 0.3486(4) 0.045(3) Uiso d . P D 0.192(3) G 2
H H6NB 0.533141 0.44397 0.385751 0.054 Uiso calc U P R 0.192(3) G 2
C C52B 0.4784(13) 0.3994(15) 0.2978(8) 0.044(7) Uiso d . P D 0.192(3) G 2
C C39C 0.4590(8) 0.3625(9) 0.1806(7) 0.042(3) Uani d . P . 0.171(3) G 3
O O5C 0.4913(4) 0.3625(3) 0.1324(3) 0.0455(15) Uani d . P . 0.171(3) G 3
C C40C 0.4472(7) 0.3238(6) 0.0767(5) 0.055(3) Uani d . P . 0.171(3) G 3
H H40E 0.389607 0.341641 0.056035 0.065 Uiso calc U P R 0.171(3) G 3
H H40F 0.443754 0.275642 0.088454 0.065 Uiso calc U P R 0.171(3) G 3
C C41C 0.4950(7) 0.3297(6) 0.0310(4) 0.069(3) Uani d . P . 0.171(3) G 3
H H41E 0.547126 0.30254 0.047427 0.083 Uiso calc U P R 0.171(3) G 3
H H41F 0.510478 0.377771 0.027911 0.083 Uiso calc U P R 0.171(3) G 3
C C42C 0.436(2) 0.3019(16) -0.0405(16) 0.078(4) Uiso d . P . 0.171(3) G 3
H H42E 0.377482 0.317552 -0.051638 0.094 Uiso calc U P R 0.171(3) G 3
H H42F 0.457642 0.317695 -0.07417 0.094 Uiso calc U P R 0.171(3) G 3
C C43C 0.441(2) 0.236(2) -0.0346(17) 0.090(4) Uiso d . P . 0.171(3) G 3
H H43G 0.407298 0.214984 -0.075607 0.134 Uiso calc U P R 0.171(3) G 3
H H43H 0.4997 0.222013 -0.022996 0.134 Uiso calc U P R 0.171(3) G 3
H H43I 0.420113 0.221872 -0.000625 0.134 Uiso calc U P R 0.171(3) G 3
C C44C 0.5072(6) 0.4005(5) 0.2345(4) 0.041(2) Uani d . P . 0.171(3) G 3
C C45C 0.5832(4) 0.4384(4) 0.2531(4) 0.0403(19) Uiso d . P . 0.171(3) G 3
H H45C 0.617366 0.444958 0.227742 0.048 Uiso calc U P R 0.171(3) G 3
C C46C 0.5986(4) 0.4636(4) 0.3133(4) 0.0403(19) Uiso d . P . 0.171(3) G 3
C C47C 0.6685(4) 0.5063(4) 0.3518(3) 0.0469(16) Uiso d . P . 0.171(3) G 3
O O6C 0.7249(3) 0.5197(3) 0.3297(3) 0.0600(18) Uiso d . P . 0.171(3) G 3
N N5C 0.6675(4) 0.5333(4) 0.4067(3) 0.060(2) Uiso d . P D 0.171(3) G 3
H H5NC 0.626988 0.520745 0.420264 0.072 Uiso calc U P R 0.171(3) G 3
C C48C 0.7290(6) 0.5824(5) 0.4460(4) 0.079(3) Uiso d . P D 0.171(3) G 3
H H48E 0.705069 0.627939 0.43132 0.094 Uiso calc U P R 0.171(3) G 3
H H48F 0.778679 0.577948 0.433053 0.094 Uiso calc U P R 0.171(3) G 3
C C49C 0.7628(11) 0.5852(13) 0.5199(5) 0.045(5) Uiso d . P D 0.171(3) G 3
H H49E 0.745887 0.629054 0.533557 0.054 Uiso calc U P R 0.171(3) G 3
H H49F 0.735898 0.548482 0.536284 0.054 Uiso calc U P R 0.171(3) G 3
C C50C 0.8538(12) 0.5782(18) 0.5501(13) 0.099(10) Uiso d . P D 0.171(3) G 3
H H50E 0.866669 0.528992 0.554757 0.119 Uiso calc U P R 0.171(3) G 3
H H50F 0.870139 0.597213 0.594303 0.119 Uiso calc U P R 0.171(3) G 3
C C51C 0.9099(19) 0.6100(19) 0.5184(17) 0.104(11) Uiso d . P D 0.171(3) G 3
H H51G 0.968637 0.60077 0.544521 0.157 Uiso calc U P R 0.171(3) G 3
H H51H 0.897076 0.590621 0.47515 0.157 Uiso calc U P R 0.171(3) G 3
H H51I 0.900566 0.659236 0.514924 0.157 Uiso calc U P R 0.171(3) G 3
N N6C 0.5335(3) 0.4454(3) 0.3332(3) 0.0348(18) Uiso d . P . 0.171(3) G 3
H H6NC 0.528024 0.457794 0.369764 0.042 Uiso calc U P R 0.171(3) G 3
C C52C 0.4789(8) 0.4053(10) 0.2871(7) 0.038(4) Uani d . P . 0.171(3) G 3
C C39D 0.4645(13) 0.3529(13) 0.1918(8) 0.059(9) Uiso d . P . 0.241(3) G 4
O O5D 0.5007(7) 0.3431(5) 0.1463(5) 0.067(4) Uiso d . P . 0.241(3) G 4
C C40D 0.4551(11) 0.3074(9) 0.0888(7) 0.075(7) Uiso d . P . 0.241(3) G 4
H H40G 0.401173 0.330743 0.066406 0.09 Uiso calc U P R 0.241(3) G 4
H H40H 0.442766 0.260731 0.099682 0.09 Uiso calc U P R 0.241(3) G 4
C C41D 0.5051(13) 0.3042(9) 0.0451(9) 0.100(7) Uiso d . P . 0.241(3) G 4
H H41G 0.487291 0.262074 0.019482 0.12 Uiso calc U P R 0.241(3) G 4
H H41H 0.485093 0.342445 0.014379 0.12 Uiso calc U P R 0.241(3) G 4
C C42D 0.584(2) 0.3054(18) 0.0633(16) 0.138(9) Uiso d . P . 0.241(3) G 4
H H42G 0.600502 0.259632 0.082136 0.166 Uiso calc U P R 0.241(3) G 4
H H42H 0.600286 0.336796 0.100669 0.166 Uiso calc U P R 0.241(3) G 4
C C43D 0.653(3) 0.321(3) 0.030(3) 0.212(17) Uiso d . P . 0.241(3) G 4
H H43J 0.709691 0.316352 0.062325 0.318 Uiso calc U P R 0.241(3) G 4
H H43K 0.645987 0.289478 -0.005539 0.318 Uiso calc U P R 0.241(3) G 4
H H43L 0.645767 0.368027 0.013326 0.318 Uiso calc U P R 0.241(3) G 4
C C44D 0.5108(9) 0.3905(8) 0.2477(6) 0.048(3) Uiso d . P . 0.241(3) G 4
C C45D 0.5920(7) 0.4206(6) 0.2711(6) 0.064(4) Uiso d . P . 0.241(3) G 4
H H45D 0.630363 0.422163 0.248737 0.076 Uiso calc U P R 0.241(3) G 4
C C46D 0.6051(6) 0.4466(6) 0.3304(5) 0.057(3) Uiso d . P . 0.241(3) G 4
C C47D 0.6873(12) 0.4752(10) 0.3829(10) 0.056(3) Uiso d . P . 0.241(3) G 4
O O6D 0.7500(9) 0.4757(7) 0.3618(7) 0.064(3) Uiso d . P . 0.241(3) G 4
N N5D 0.6922(8) 0.4960(7) 0.4356(6) 0.043(3) Uiso d . P D 0.241(3) G 4
H H5ND 0.646664 0.495389 0.445569 0.051 Uiso calc U P R 0.241(3) G 4
C C48D 0.7704(8) 0.5226(7) 0.4842(7) 0.037(3) Uiso d . P D 0.241(3) G 4
H H48G 0.817083 0.490808 0.488382 0.044 Uiso calc U P R 0.241(3) G 4
H H48H 0.763561 0.525593 0.526732 0.044 Uiso calc U P R 0.241(3) G 4
C C49D 0.7926(14) 0.5952(8) 0.4642(12) 0.093(6) Uiso d U P D 0.241(3) G 4
H H49G 0.850743 0.606826 0.491607 0.112 Uiso calc U P R 0.241(3) G 4
H H49H 0.790064 0.593423 0.418791 0.112 Uiso calc U P R 0.241(3) G 4
C C50D 0.7355(11) 0.6496(8) 0.4704(9) 0.057(4) Uiso d U P D 0.241(3) G 4
H H50G 0.741339 0.653109 0.516431 0.068 Uiso calc U P R 0.241(3) G 4
H H50H 0.677076 0.635588 0.445886 0.068 Uiso calc U P R 0.241(3) G 4
C C51D 0.7493(17) 0.7193(10) 0.4472(13) 0.096(7) Uiso d U P D 0.241(3) G 4
H H51J 0.708764 0.751303 0.453402 0.144 Uiso calc U P R 0.241(3) G 4
H H51K 0.806333 0.73465 0.472024 0.144 Uiso calc U P R 0.241(3) G 4
H H51L 0.741891 0.717081 0.401282 0.144 Uiso calc U P R 0.241(3) G 4
N N6D 0.5379(5) 0.4332(5) 0.3486(4) 0.045(3) Uiso d . P . 0.241(3) G 4
H H6ND 0.533141 0.44397 0.385751 0.054 Uiso calc U P R 0.241(3) G 4
C C52D 0.4784(13) 0.3994(15) 0.2978(8) 0.044(7) Uiso d . P . 0.241(3) G 4
C C53 0.4031(2) 0.37384(17) 0.28893(17) 0.0410(8) Uani d . . . 1.0 . .
N N7A 0.8777(8) 0.4002(7) 0.2559(7) 0.0609(12) Uani d . P D 0.429(3) H 1
C C54A 0.9654(8) 0.3739(7) 0.2683(6) 0.058(5) Uiso d . P D 0.429(3) H 1
H H54A 0.963387 0.344913 0.231187 0.069 Uiso calc U P R 0.429(3) H 1
H H54B 1.001425 0.413416 0.268449 0.069 Uiso calc U P R 0.429(3) H 1
C C55A 1.0075(7) 0.3342(6) 0.3286(6) 0.051(4) Uiso d . P D 0.429(3) H 1
H H55A 0.974675 0.292512 0.327903 0.061 Uiso calc U P R 0.429(3) H 1
H H55B 1.008458 0.361716 0.366364 0.061 Uiso calc U P R 0.429(3) H 1
C C56A 1.0978(7) 0.3142(6) 0.3364(6) 0.063(4) Uiso d . P D 0.429(3) H 1
H H56A 1.097674 0.291415 0.296441 0.075 Uiso calc U P R 0.429(3) H 1
H H56B 1.132424 0.355813 0.342394 0.075 Uiso calc U P R 0.429(3) H 1
C C57A 1.1361(7) 0.2679(6) 0.3924(6) 0.065(3) Uiso d . P D 0.429(3) H 1
H H57A 1.193331 0.256431 0.395645 0.098 Uiso calc U P R 0.429(3) H 1
H H57B 1.13738 0.290603 0.43221 0.098 Uiso calc U P R 0.429(3) H 1
H H57C 1.102639 0.226223 0.38627 0.098 Uiso calc U P R 0.429(3) H 1
C C58A 0.8844(13) 0.4514(9) 0.3080(9) 0.064(8) Uiso d . P D 0.429(3) H 1
H H58A 0.89718 0.426809 0.349452 0.076 Uiso calc U P R 0.429(3) H 1
H H58B 0.829144 0.473493 0.298111 0.076 Uiso calc U P R 0.429(3) H 1
C C59A 0.9501(15) 0.5065(11) 0.3171(11) 0.082(7) Uiso d U P D 0.429(3) H 1
H H59A 0.945849 0.52386 0.274045 0.099 Uiso calc U P R 0.429(3) H 1
H H59B 1.006294 0.485905 0.337132 0.099 Uiso calc U P R 0.429(3) H 1
C C60A 0.9428(12) 0.5675(8) 0.3592(8) 0.094(5) Uiso d . P D 0.429(3) H 1
H H60A 0.885813 0.586663 0.339034 0.112 Uiso calc U P R 0.429(3) H 1
H H60B 0.946483 0.549081 0.401795 0.112 Uiso calc U P R 0.429(3) H 1
C C61A 1.0021(9) 0.6242(7) 0.3714(8) 0.098(4) Uiso d . P D 0.429(3) H 1
H H61A 0.988549 0.6581 0.398664 0.147 Uiso calc U P R 0.429(3) H 1
H H61B 1.059177 0.60734 0.393332 0.147 Uiso calc U P R 0.429(3) H 1
H H61C 0.998128 0.645157 0.330179 0.147 Uiso calc U P R 0.429(3) H 1
C C62A 0.8422(8) 0.4318(9) 0.1894(7) 0.061(6) Uiso d . P D 0.429(3) H 1
H H62A 0.838072 0.395873 0.157 0.073 Uiso calc U P R 0.429(3) H 1
H H62B 0.882486 0.466194 0.185463 0.073 Uiso calc U P R 0.429(3) H 1
C C63A 0.7552(6) 0.4661(6) 0.1718(5) 0.045(3) Uiso d . P D 0.429(3) H 1
H H63A 0.715413 0.433612 0.17956 0.054 Uiso calc U P R 0.429(3) H 1
H H63B 0.759963 0.50591 0.200323 0.054 Uiso calc U P R 0.429(3) H 1
C C64A 0.7216(8) 0.4887(8) 0.1032(6) 0.074(4) Uiso d . P D 0.429(3) H 1
H H64A 0.720106 0.449421 0.074839 0.089 Uiso calc U P R 0.429(3) H 1
H H64B 0.75982 0.523215 0.096155 0.089 Uiso calc U P R 0.429(3) H 1
C C65A 0.6344(8) 0.5187(9) 0.0845(7) 0.090(5) Uiso d . P D 0.429(3) H 1
H H65A 0.614962 0.53283 0.039083 0.135 Uiso calc U P R 0.429(3) H 1
H H65B 0.596 0.484481 0.090487 0.135 Uiso calc U P R 0.429(3) H 1
H H65C 0.635714 0.558274 0.111803 0.135 Uiso calc U P R 0.429(3) H 1
C C66A 0.8177(10) 0.3481(8) 0.2651(8) 0.062(6) Uiso d . P D 0.429(3) H 1
H H66A 0.842664 0.32836 0.308931 0.075 Uiso calc U P R 0.429(3) H 1
H H66B 0.765269 0.371537 0.262791 0.075 Uiso calc U P R 0.429(3) H 1
C C67A 0.7963(12) 0.2917(8) 0.2168(8) 0.096(6) Uiso d . P D 0.429(3) H 1
H H67A 0.8476 0.26681 0.218776 0.115 Uiso calc U P R 0.429(3) H 1
H H67B 0.769304 0.310012 0.172601 0.115 Uiso calc U P R 0.429(3) H 1
C C68A 0.7340(10) 0.2426(7) 0.2345(7) 0.087(4) Uiso d . P D 0.429(3) H 1
H H68A 0.760923 0.227314 0.279779 0.104 Uiso calc U P R 0.429(3) H 1
H H68B 0.682916 0.268376 0.231556 0.104 Uiso calc U P R 0.429(3) H 1
C C69A 0.710(2) 0.1835(13) 0.1929(15) 0.211(9) Uiso d U P D 0.429(3) H 1
H H69A 0.671595 0.155208 0.206245 0.317 Uiso calc U P R 0.429(3) H 1
H H69B 0.682039 0.198116 0.148076 0.317 Uiso calc U P R 0.429(3) H 1
H H69C 0.760106 0.157022 0.196336 0.317 Uiso calc U P R 0.429(3) H 1
N N7B 0.8733(6) 0.4084(5) 0.2562(5) 0.0609(12) Uani d . P D 0.171(3) I 2
C C54B 0.9496(6) 0.3684(5) 0.2546(5) 0.055(3) Uiso d . P D 0.171(3) I 2
H H54C 0.931816 0.338545 0.216128 0.065 Uiso calc U P R 0.171(3) I 2
H H54D 0.99124 0.400944 0.24972 0.065 Uiso calc U P R 0.171(3) I 2
C C55B 0.9911(6) 0.3256(5) 0.3134(5) 0.066(4) Uiso d . P D 0.171(3) I 2
H H55C 0.956489 0.284806 0.311833 0.079 Uiso calc U P R 0.171(3) I 2
H H55D 0.995156 0.351874 0.352558 0.079 Uiso calc U P R 0.171(3) I 2
C C56B 1.0791(5) 0.3036(4) 0.3174(4) 0.055(2) Uiso d . P D 0.171(3) I 2
H H56C 1.07593 0.284321 0.275274 0.066 Uiso calc U P R 0.171(3) I 2
H H56D 1.115948 0.344053 0.325902 0.066 Uiso calc U P R 0.171(3) I 2
C C57B 1.1169(7) 0.2522(5) 0.3690(5) 0.086(3) Uiso d . P D 0.171(3) I 2
H H57D 1.172877 0.239852 0.369537 0.129 Uiso calc U P R 0.171(3) I 2
H H57E 1.121434 0.27127 0.411008 0.129 Uiso calc U P R 0.171(3) I 2
H H57F 1.081405 0.211521 0.360367 0.129 Uiso calc U P R 0.171(3) I 2
C C58B 0.8936(9) 0.4581(7) 0.3114(7) 0.065(6) Uiso d . P D 0.171(3) I 2
H H58C 0.924178 0.433865 0.35219 0.078 Uiso calc U P R 0.171(3) I 2
H H58D 0.840612 0.475435 0.314355 0.078 Uiso calc U P R 0.171(3) I 2
C C59B 0.947(3) 0.5187(19) 0.3045(13) 0.048(8) Uiso d U P D 0.171(3) I 2
H H59C 0.910985 0.551628 0.272915 0.058 Uiso calc U P R 0.171(3) I 2
H H59D 0.990877 0.502611 0.28833 0.058 Uiso calc U P R 0.171(3) I 2
C C60B 0.988(3) 0.5538(14) 0.3712(13) 0.057(13) Uiso d . P D 0.171(3) I 2
H H60C 1.014598 0.596439 0.364241 0.069 Uiso calc U P R 0.171(3) I 2
H H60D 0.942797 0.566794 0.387251 0.069 Uiso calc U P R 0.171(3) I 2
C C61B 1.0509(17) 0.5157(14) 0.4224(12) 0.067(7) Uiso d . P D 0.171(3) I 2
H H61D 1.071535 0.543603 0.461572 0.101 Uiso calc U P R 0.171(3) I 2
H H61E 1.025517 0.474012 0.431569 0.101 Uiso calc U P R 0.171(3) I 2
H H61F 1.097641 0.503789 0.408455 0.101 Uiso calc U P R 0.171(3) I 2
C C62B 0.8414(7) 0.4462(7) 0.1923(5) 0.064(5) Uiso d . P D 0.171(3) I 2
H H62C 0.83375 0.412703 0.157189 0.077 Uiso calc U P R 0.171(3) I 2
H H62D 0.885644 0.478279 0.191209 0.077 Uiso calc U P R 0.171(3) I 2
C C63B 0.7593(9) 0.4863(8) 0.1769(6) 0.112(6) Uiso d . P D 0.171(3) I 2
H H63C 0.715748 0.456631 0.183031 0.134 Uiso calc U P R 0.171(3) I 2
H H63D 0.768263 0.525346 0.20681 0.134 Uiso calc U P R 0.171(3) I 2
C C64B 0.7304(7) 0.5114(6) 0.1084(5) 0.082(4) Uiso d . P D 0.171(3) I 2
H H64C 0.726462 0.472167 0.079433 0.099 Uiso calc U P R 0.171(3) I 2
H H64D 0.773208 0.542833 0.103713 0.099 Uiso calc U P R 0.171(3) I 2
C C65B 0.6472(8) 0.5474(8) 0.0866(7) 0.117(5) Uiso d . P D 0.171(3) I 2
H H65D 0.632895 0.562154 0.041682 0.175 Uiso calc U P R 0.171(3) I 2
H H65E 0.603891 0.516402 0.089843 0.175 Uiso calc U P R 0.171(3) I 2
H H65F 0.650716 0.587187 0.114164 0.175 Uiso calc U P R 0.171(3) I 2
C C66B 0.8080(9) 0.3597(7) 0.2627(7) 0.091(7) Uiso d . P D 0.171(3) I 2
H H66C 0.832406 0.335899 0.304598 0.109 Uiso calc U P R 0.171(3) I 2
H H66D 0.760122 0.386949 0.264601 0.109 Uiso calc U P R 0.171(3) I 2
C C67B 0.7741(8) 0.3066(7) 0.2108(6) 0.093(5) Uiso d . P D 0.171(3) I 2
H H67C 0.820082 0.275963 0.210767 0.112 Uiso calc U P R 0.171(3) I 2
H H67D 0.751729 0.32915 0.168109 0.112 Uiso calc U P R 0.171(3) I 2
C C68B 0.7010(11) 0.2627(9) 0.2223(9) 0.151(7) Uiso d . P D 0.171(3) I 2
H H68C 0.721473 0.244298 0.26681 0.181 Uiso calc U P R 0.171(3) I 2
H H68D 0.652403 0.292561 0.217636 0.181 Uiso calc U P R 0.171(3) I 2
C C69B 0.6743(14) 0.2066(11) 0.1761(11) 0.207(8) Uiso d U P D 0.171(3) I 2
H H69D 0.629854 0.180812 0.184181 0.31 Uiso calc U P R 0.171(3) I 2
H H69E 0.653131 0.224873 0.132053 0.31 Uiso calc U P R 0.171(3) I 2
H H69F 0.722132 0.176659 0.181177 0.31 Uiso calc U P R 0.171(3) I 2
N N7C 0.8733(6) 0.4084(5) 0.2562(5) 0.0609(12) Uani d . P D 0.101(3) J 3
C C54C 0.9496(6) 0.3684(5) 0.2546(5) 0.055(3) Uiso d . P . 0.101(3) J 3
H H54E 0.931816 0.338545 0.216128 0.065 Uiso calc U P R 0.101(3) J 3
H H54F 0.99124 0.400944 0.24972 0.065 Uiso calc U P R 0.101(3) J 3
C C55C 0.9911(6) 0.3256(5) 0.3134(5) 0.066(4) Uiso d . P . 0.101(3) J 3
H H55E 0.956489 0.284806 0.311833 0.079 Uiso calc U P R 0.101(3) J 3
H H55F 0.995156 0.351874 0.352558 0.079 Uiso calc U P R 0.101(3) J 3
C C56C 1.0791(5) 0.3036(4) 0.3174(4) 0.055(2) Uiso d . P . 0.101(3) J 3
H H56E 1.07593 0.284321 0.275274 0.066 Uiso calc U P R 0.101(3) J 3
H H56F 1.115948 0.344053 0.325902 0.066 Uiso calc U P R 0.101(3) J 3
C C57C 1.1169(7) 0.2522(5) 0.3690(5) 0.086(3) Uiso d . P . 0.101(3) J 3
H H57G 1.172877 0.239852 0.369537 0.129 Uiso calc U P R 0.101(3) J 3
H H57H 1.121434 0.27127 0.411008 0.129 Uiso calc U P R 0.101(3) J 3
H H57I 1.081405 0.211521 0.360367 0.129 Uiso calc U P R 0.101(3) J 3
C C58C 0.8936(9) 0.4581(7) 0.3114(7) 0.065(6) Uiso d . P D 0.101(3) J 3
H H58E 0.840391 0.477797 0.311768 0.078 Uiso calc U P R 0.101(3) J 3
H H58F 0.919026 0.432515 0.352247 0.078 Uiso calc U P R 0.101(3) J 3
C C59C 0.951(6) 0.515(4) 0.311(2) 0.046(10) Uiso d U P D 0.101(3) J 3
H H59E 0.994563 0.496357 0.295199 0.055 Uiso calc U P R 0.101(3) J 3
H H59F 0.918243 0.548113 0.277573 0.055 Uiso calc U P R 0.101(3) J 3
C C60C 0.997(7) 0.556(4) 0.370(2) 0.14(7) Uiso d . P D 0.101(3) J 3
H H60E 0.971271 0.60157 0.366097 0.17 Uiso calc U P R 0.101(3) J 3
H H60F 1.055906 0.561425 0.373998 0.17 Uiso calc U P R 0.101(3) J 3
C C61C 0.994(3) 0.523(2) 0.4310(19) 0.062(11) Uiso d . P D 0.101(3) J 3
H H61G 1.02478 0.55164 0.468206 0.093 Uiso calc U P R 0.101(3) J 3
H H61H 0.935923 0.518344 0.428172 0.093 Uiso calc U P R 0.101(3) J 3
H H61I 1.020601 0.478179 0.436077 0.093 Uiso calc U P R 0.101(3) J 3
C C62C 0.8414(7) 0.4462(7) 0.1923(5) 0.064(5) Uiso d . P . 0.101(3) J 3
H H62E 0.83375 0.412703 0.157189 0.077 Uiso calc U P R 0.101(3) J 3
H H62F 0.885644 0.478279 0.191209 0.077 Uiso calc U P R 0.101(3) J 3
C C63C 0.7593(9) 0.4863(8) 0.1769(6) 0.112(6) Uiso d . P . 0.101(3) J 3
H H63E 0.715748 0.456631 0.183031 0.134 Uiso calc U P R 0.101(3) J 3
H H63F 0.768263 0.525346 0.20681 0.134 Uiso calc U P R 0.101(3) J 3
C C64C 0.7304(7) 0.5114(6) 0.1084(5) 0.082(4) Uiso d . P . 0.101(3) J 3
H H64E 0.726462 0.472167 0.079433 0.099 Uiso calc U P R 0.101(3) J 3
H H64F 0.773208 0.542833 0.103713 0.099 Uiso calc U P R 0.101(3) J 3
C C65C 0.6472(8) 0.5474(8) 0.0866(7) 0.117(5) Uiso d . P . 0.101(3) J 3
H H65G 0.632895 0.562154 0.041682 0.175 Uiso calc U P R 0.101(3) J 3
H H65H 0.603891 0.516402 0.089843 0.175 Uiso calc U P R 0.101(3) J 3
H H65I 0.650716 0.587187 0.114164 0.175 Uiso calc U P R 0.101(3) J 3
C C66C 0.8080(9) 0.3597(7) 0.2627(7) 0.091(7) Uiso d . P . 0.101(3) J 3
H H66E 0.832406 0.335899 0.304598 0.109 Uiso calc U P R 0.101(3) J 3
H H66F 0.760122 0.386949 0.264601 0.109 Uiso calc U P R 0.101(3) J 3
C C67C 0.7741(8) 0.3066(7) 0.2108(6) 0.093(5) Uiso d . P . 0.101(3) J 3
H H67E 0.820082 0.275963 0.210767 0.112 Uiso calc U P R 0.101(3) J 3
H H67F 0.751729 0.32915 0.168109 0.112 Uiso calc U P R 0.101(3) J 3
C C68C 0.7010(11) 0.2627(9) 0.2223(9) 0.151(7) Uiso d . P . 0.101(3) J 3
H H68E 0.721473 0.244298 0.26681 0.181 Uiso calc U P R 0.101(3) J 3
H H68F 0.652403 0.292561 0.217636 0.181 Uiso calc U P R 0.101(3) J 3
C C69C 0.6743(14) 0.2066(11) 0.1761(11) 0.207(8) Uiso d . P . 0.101(3) J 3
H H69G 0.629854 0.180812 0.184181 0.31 Uiso calc U P R 0.101(3) J 3
H H69H 0.653131 0.224873 0.132053 0.31 Uiso calc U P R 0.101(3) J 3
H H69I 0.722132 0.176659 0.181177 0.31 Uiso calc U P R 0.101(3) J 3
N N7D 0.8733(6) 0.4084(5) 0.2562(5) 0.0609(12) Uani d . P D 0.299(3) K 4
C C54D 0.9496(6) 0.3684(5) 0.2546(5) 0.055(3) Uiso d . P . 0.299(3) K 4
H H54G 0.931816 0.338545 0.216128 0.065 Uiso calc U P R 0.299(3) K 4
H H54H 0.99124 0.400944 0.24972 0.065 Uiso calc U P R 0.299(3) K 4
C C55D 0.9911(6) 0.3256(5) 0.3134(5) 0.066(4) Uiso d . P . 0.299(3) K 4
H H55G 0.956489 0.284806 0.311833 0.079 Uiso calc U P R 0.299(3) K 4
H H55H 0.995156 0.351874 0.352558 0.079 Uiso calc U P R 0.299(3) K 4
C C56D 1.0791(5) 0.3036(4) 0.3174(4) 0.055(2) Uiso d . P . 0.299(3) K 4
H H56G 1.07593 0.284321 0.275274 0.066 Uiso calc U P R 0.299(3) K 4
H H56H 1.115948 0.344053 0.325902 0.066 Uiso calc U P R 0.299(3) K 4
C C57D 1.1169(7) 0.2522(5) 0.3690(5) 0.086(3) Uiso d . P . 0.299(3) K 4
H H57J 1.172877 0.239852 0.369537 0.129 Uiso calc U P R 0.299(3) K 4
H H57K 1.121434 0.27127 0.411008 0.129 Uiso calc U P R 0.299(3) K 4
H H57L 1.081405 0.211521 0.360367 0.129 Uiso calc U P R 0.299(3) K 4
C C58D 0.8936(9) 0.4581(7) 0.3114(7) 0.065(6) Uiso d . P D 0.299(3) K 4
H H58G 0.843147 0.486353 0.304349 0.078 Uiso calc U P R 0.299(3) K 4
H H58H 0.902742 0.431458 0.351301 0.078 Uiso calc U P R 0.299(3) K 4
C C59D 0.9668(16) 0.5054(14) 0.3244(13) 0.091(7) Uiso d U P D 0.299(3) K 4
H H59G 1.020434 0.480369 0.335618 0.109 Uiso calc U P R 0.299(3) K 4
H H59H 0.960134 0.535732 0.287128 0.109 Uiso calc U P R 0.299(3) K 4
C C60D 0.9610(14) 0.5440(10) 0.3810(10) 0.072(6) Uiso d . P D 0.299(3) K 4
H H60G 0.964025 0.511631 0.416112 0.087 Uiso calc U P R 0.299(3) K 4
H H60H 0.906176 0.567474 0.368166 0.087 Uiso calc U P R 0.299(3) K 4
C C61D 1.0301(14) 0.5953(13) 0.4056(13) 0.128(9) Uiso d . P D 0.299(3) K 4
H H61J 1.024444 0.619511 0.442553 0.192 Uiso calc U P R 0.299(3) K 4
H H61K 1.08438 0.572011 0.419089 0.192 Uiso calc U P R 0.299(3) K 4
H H61L 1.026573 0.627814 0.371179 0.192 Uiso calc U P R 0.299(3) K 4
C C62D 0.8414(7) 0.4462(7) 0.1923(5) 0.064(5) Uiso d . P . 0.299(3) K 4
H H62G 0.83375 0.412703 0.157189 0.077 Uiso calc U P R 0.299(3) K 4
H H62H 0.885644 0.478279 0.191209 0.077 Uiso calc U P R 0.299(3) K 4
C C63D 0.7593(9) 0.4863(8) 0.1769(6) 0.112(6) Uiso d . P . 0.299(3) K 4
H H63G 0.715748 0.456631 0.183031 0.134 Uiso calc U P R 0.299(3) K 4
H H63H 0.768263 0.525346 0.20681 0.134 Uiso calc U P R 0.299(3) K 4
C C64D 0.7304(7) 0.5114(6) 0.1084(5) 0.082(4) Uiso d . P . 0.299(3) K 4
H H64G 0.726462 0.472167 0.079433 0.099 Uiso calc U P R 0.299(3) K 4
H H64H 0.773208 0.542833 0.103713 0.099 Uiso calc U P R 0.299(3) K 4
C C65D 0.6472(8) 0.5474(8) 0.0866(7) 0.117(5) Uiso d . P . 0.299(3) K 4
H H65J 0.632895 0.562154 0.041682 0.175 Uiso calc U P R 0.299(3) K 4
H H65K 0.603891 0.516402 0.089843 0.175 Uiso calc U P R 0.299(3) K 4
H H65L 0.650716 0.587187 0.114164 0.175 Uiso calc U P R 0.299(3) K 4
C C66D 0.8080(9) 0.3597(7) 0.2627(7) 0.091(7) Uiso d . P . 0.299(3) K 4
H H66G 0.832406 0.335899 0.304598 0.109 Uiso calc U P R 0.299(3) K 4
H H66H 0.760122 0.386949 0.264601 0.109 Uiso calc U P R 0.299(3) K 4
C C67D 0.7741(8) 0.3066(7) 0.2108(6) 0.093(5) Uiso d . P . 0.299(3) K 4
H H67G 0.820082 0.275963 0.210767 0.112 Uiso calc U P R 0.299(3) K 4
H H67H 0.751729 0.32915 0.168109 0.112 Uiso calc U P R 0.299(3) K 4
C C68D 0.7010(11) 0.2627(9) 0.2223(9) 0.151(7) Uiso d . P . 0.299(3) K 4
H H68G 0.721473 0.244298 0.26681 0.181 Uiso calc U P R 0.299(3) K 4
H H68H 0.652403 0.292561 0.217636 0.181 Uiso calc U P R 0.299(3) K 4
C C69D 0.6743(14) 0.2066(11) 0.1761(11) 0.207(8) Uiso d . P . 0.299(3) K 4
H H69J 0.629854 0.180812 0.184181 0.31 Uiso calc U P R 0.299(3) K 4
H H69K 0.653131 0.224873 0.132053 0.31 Uiso calc U P R 0.299(3) K 4
H H69L 0.722132 0.176659 0.181177 0.31 Uiso calc U P R 0.299(3) K 4
N N1S 0.6193(4) 0.1260(3) 0.3167(3) 0.1149(18) Uani d . . . 1.0 . .
C C1S 0.5672(3) 0.1646(3) 0.3097(3) 0.0780(14) Uani d . . . 1.0 . .
C C2S 0.4999(3) 0.2114(2) 0.3031(3) 0.0845(15) Uani d . . . 1.0 . .
H H2SA 0.453975 0.202826 0.262168 0.101 Uiso calc U . R 1.0 . .
H H2SB 0.520143 0.258105 0.303459 0.101 Uiso calc U . R 1.0 . .
H H2SC 0.479822 0.205138 0.339079 0.101 Uiso calc U . R 1.0 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1A F3A . 1.655(3) ?
Si1A F3A 3_666 1.655(3) ?
Si1A F1A . 1.656(3) ?
Si1A F1A 3_666 1.656(3) ?
Si1A F2A . 1.664(3) ?
Si1A F2A 3_666 1.664(3) ?
Si1B F1B . 1.563(15) ?
Si1B F1B 3_666 1.563(15) ?
Si1B F2B 3_666 1.638(16) ?
Si1B F2B . 1.638(16) ?
Si1B F3B . 1.653(17) ?
Si1B F3B 3_666 1.654(17) ?
O1 C5 . 1.368(4) ?
O1 C6 . 1.426(4) ?
O2 C13 . 1.236(5) ?
O3 C22 . 1.378(4) ?
O3 C23 . 1.445(4) ?
O4 C30 . 1.231(5) ?
N2 C18 . 1.365(4) ?
N2 C12 . 1.385(5) ?
N2 H2N . 0.88 ?
N4 C35 . 1.367(4) ?
N4 C29 . 1.391(4) ?
N4 H4N4 . 0.88 ?
C1 C53 . 1.516(5) ?
C1 C36 . 1.518(5) ?
C1 C19 . 1.522(5) ?
C1 H1 . 1.0 ?
C2 C3 . 1.530(5) ?
C2 C20 . 1.532(5) ?
C2 C37 . 1.540(5) ?
C2 H2 . 1.0 ?
C3 C19 . 1.382(5) ?
C3 C4 . 1.407(5) ?
C4 C5 . 1.389(5) ?
C4 H4 . 0.95 ?
C5 C10 . 1.405(5) ?
C6 C7B . 1.502(5) ?
C6 C7A . 1.502(5) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7A C8A . 1.510(6) ?
C7A H7A . 0.99 ?
C7A H7B . 0.99 ?
C8A C9A . 1.513(9) ?
C8A H8A . 0.99 ?
C8A H8B . 0.99 ?
C9A H9A . 0.98 ?
C9A H9B . 0.98 ?
C9A H9C . 0.98 ?
C7B C8B . 1.52(2) ?
C7B H7C . 0.99 ?
C7B H7D . 0.99 ?
C8B C9B . 1.52(2) ?
C8B H8C . 0.99 ?
C8B H8D . 0.99 ?
C9B H9D . 0.98 ?
C9B H9E . 0.98 ?
C9B H9F . 0.98 ?
C10 C18 . 1.416(5) ?
C10 C11 . 1.418(5) ?
C11 C12 . 1.367(5) ?
C11 H11 . 0.95 ?
C12 C13 . 1.478(5) ?
C13 N1B . 1.339(5) ?
C13 N1A . 1.339(5) ?
N1A C14A . 1.473(6) ?
N1A H1A . 0.88 ?
C14A C15A . 1.528(7) ?
C14A H14A . 0.99 ?
C14A H14B . 0.99 ?
C15A C16A . 1.479(7) ?
C15A H15A . 0.99 ?
C15A H15B . 0.99 ?
C16A C17A . 1.519(8) ?
C16A H16A . 0.99 ?
C16A H16B . 0.99 ?
C17A H17A . 0.98 ?
C17A H17B . 0.98 ?
C17A H17C . 0.98 ?
N1B C14B . 1.481(10) ?
N1B H1B . 0.88 ?
C14B C15B . 1.500(10) ?
C14B H14C . 0.99 ?
C14B H14D . 0.99 ?
C15B C16B . 1.493(10) ?
C15B H15C . 0.99 ?
C15B H15D . 0.99 ?
C16B C17B . 1.500(10) ?
C16B H16C . 0.99 ?
C16B H16D . 0.99 ?
C17B H17D . 0.98 ?
C17B H17E . 0.98 ?
C17B H17F . 0.98 ?
C18 C19 . 1.385(5) ?
C20 C36 . 1.383(5) ?
C20 C21 . 1.409(5) ?
C21 C22 . 1.378(5) ?
C21 H21 . 0.95 ?
C22 C27 . 1.399(5) ?
C23 C24 . 1.510(5) ?
C23 H23A . 0.99 ?
C23 H23B . 0.99 ?
C24 C25 . 1.511(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C26 . 1.524(6) ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 C35 . 1.423(5) ?
C27 C28 . 1.425(5) ?
C28 C29 . 1.353(5) ?
C28 H28 . 0.95 ?
C29 C30 . 1.471(5) ?
C30 N3B . 1.342(5) ?
C30 N3A . 1.342(5) ?
N3A C31A . 1.468(8) ?
N3A H3A . 0.88 ?
C31A C32A . 1.497(8) ?
C31A H31A . 0.99 ?
C31A H31B . 0.99 ?
C32A C33A . 1.481(8) ?
C32A H32A . 0.99 ?
C32A H32B . 0.99 ?
C33A C34A . 1.486(8) ?
C33A H33A . 0.99 ?
C33A H33B . 0.99 ?
C34A H34A . 0.98 ?
C34A H34B . 0.98 ?
C34A H34C . 0.98 ?
N3B C31B . 1.495(11) ?
N3B H3B . 0.88 ?
C31B C32B . 1.441(14) ?
C31B H31C . 0.99 ?
C31B H31D . 0.99 ?
C32B C33B . 1.493(14) ?
C32B H32C . 0.99 ?
C32B H32D . 0.99 ?
C33B C34B . 1.480(16) ?
C33B H33C . 0.99 ?
C33B H33D . 0.99 ?
C34B H34D . 0.98 ?
C34B H34E . 0.98 ?
C34B H34F . 0.98 ?
C35 C36 . 1.385(5) ?
C37 C53 . 1.382(5) ?
C37 C38 . 1.404(5) ?
C38 C39D . 1.349(18) ?
C38 C39B . 1.349(18) ?
C38 C39A . 1.410(11) ?
C38 C39C . 1.410(11) ?
C38 H38 . 0.95 ?
C39A O5A . 1.363(10) ?
C39A C44A . 1.401(9) ?
O5A C40A . 1.417(8) ?
C40A C41A . 1.509(7) ?
C40A H40A . 0.99 ?
C40A H40B . 0.99 ?
C41A C42A . 1.514(8) ?
C41A H41A . 0.99 ?
C41A H41B . 0.99 ?
C42A C43A . 1.511(9) ?
C42A H42A . 0.99 ?
C42A H42B . 0.99 ?
C43A H43A . 0.98 ?
C43A H43B . 0.98 ?
C43A H43C . 0.98 ?
C44A C52A . 1.413(11) ?
C44A C45A . 1.424(8) ?
C45A C46A . 1.356(8) ?
C45A H45A . 0.95 ?
C46A N6A . 1.378(8) ?
C46A C47A . 1.461(8) ?
C47A O6A . 1.252(7) ?
C47A N5A . 1.329(8) ?
N5A C48A . 1.466(7) ?
N5A H5NA . 0.88 ?
C48A C49A . 1.527(9) ?
C48A H48A . 0.99 ?
C48A H48B . 0.99 ?
C49A C50A . 1.447(10) ?
C49A H49A . 0.99 ?
C49A H49B . 0.99 ?
C50A C51A . 1.502(18) ?
C50A H50A . 0.99 ?
C50A H50B . 0.99 ?
C51A H51A . 0.98 ?
C51A H51B . 0.98 ?
C51A H51C . 0.98 ?
N6A C52A . 1.364(8) ?
N6A H6NA . 0.88 ?
C52A C53 . 1.446(11) ?
C39B O5B . 1.366(14) ?
C39B C44B . 1.417(12) ?
O5B C40B . 1.421(13) ?
C40B C41B . 1.498(9) ?
C40B H40C . 0.99 ?
C40B H40D . 0.99 ?
C41B C42B . 1.498(9) ?
C41B H41C . 0.99 ?
C41B H41D . 0.99 ?
C42B C43B . 1.506(9) ?
C42B H42C . 0.99 ?
C42B H42D . 0.99 ?
C43B H43D . 0.98 ?
C43B H43E . 0.98 ?
C43B H43F . 0.98 ?
C44B C52B . 1.413(14) ?
C44B C45B . 1.424(12) ?
C45B C46B . 1.352(12) ?
C45B H45B . 0.95 ?
C46B N6B . 1.368(11) ?
C46B C47B . 1.419(14) ?
C47B O6B . 1.238(16) ?
C47B N5B . 1.306(16) ?
N5B C48B . 1.450(14) ?
N5B H5NB . 0.88 ?
C48B C49B . 1.576(17) ?
C48B H48C . 0.99 ?
C48B H48D . 0.99 ?
C49B C50B . 1.454(17) ?
C49B H49C . 0.99 ?
C49B H49D . 0.99 ?
C50B C51B . 1.52(2) ?
C50B H50C . 0.99 ?
C50B H50D . 0.99 ?
C51B H51D . 0.98 ?
C51B H51E . 0.98 ?
C51B H51F . 0.98 ?
N6B C52B . 1.388(12) ?
N6B H6NB . 0.88 ?
C52B C53 . 1.328(14) ?
C39C O5C . 1.363(10) ?
C39C C44C . 1.401(9) ?
O5C C40C . 1.417(8) ?
C40C C41C . 1.509(7) ?
C40C H40E . 0.99 ?
C40C H40F . 0.99 ?
C41C C42C . 1.64(3) ?
C41C H41E . 0.99 ?
C41C H41F . 0.99 ?
C42C C43C . 1.30(5) ?
C42C H42E . 0.99 ?
C42C H42F . 0.99 ?
C43C H43G . 0.98 ?
C43C H43H . 0.98 ?
C43C H43I . 0.98 ?
C44C C52C . 1.413(11) ?
C44C C45C . 1.424(8) ?
C45C C46C . 1.356(8) ?
C45C H45C . 0.95 ?
C46C N6C . 1.378(8) ?
C46C C47C . 1.461(8) ?
C47C O6C . 1.252(7) ?
C47C N5C . 1.329(8) ?
N5C C48C . 1.466(7) ?
N5C H5NC . 0.88 ?
C48C C49C . 1.529(10) ?
C48C H48E . 0.99 ?
C48C H48F . 0.99 ?
C49C C50C . 1.464(11) ?
C49C H49E . 0.99 ?
C49C H49F . 0.99 ?
C50C C51C . 1.51(2) ?
C50C H50E . 0.99 ?
C50C H50F . 0.99 ?
C51C H51G . 0.98 ?
C51C H51H . 0.98 ?
C51C H51I . 0.98 ?
N6C C52C . 1.364(8) ?
N6C H6NC . 0.88 ?
C52C C53 . 1.446(11) ?
C39D O5D . 1.366(14) ?
C39D C44D . 1.417(12) ?
O5D C40D . 1.421(13) ?
C40D C41D . 1.498(9) ?
C40D H40G . 0.99 ?
C40D H40H . 0.99 ?
C41D C42D . 1.26(4) ?
C41D H41G . 0.99 ?
C41D H41H . 0.99 ?
C42D C43D . 1.62(5) ?
C42D H42G . 0.99 ?
C42D H42H . 0.99 ?
C43D H43J . 0.98 ?
C43D H43K . 0.98 ?
C43D H43L . 0.98 ?
C44D C52D . 1.413(14) ?
C44D C45D . 1.424(12) ?
C45D C46D . 1.352(12) ?
C45D H45D . 0.95 ?
C46D N6D . 1.368(11) ?
C46D C47D . 1.57(2) ?
C47D N5D . 1.21(2) ?
C47D O6D . 1.31(2) ?
N5D C48D . 1.482(13) ?
N5D H5ND . 0.88 ?
C48D C49D . 1.579(15) ?
C48D H48G . 0.99 ?
C48D H48H . 0.99 ?
C49D C50D . 1.485(16) ?
C49D H49G . 0.99 ?
C49D H49H . 0.99 ?
C50D C51D . 1.510(19) ?
C50D H50G . 0.99 ?
C50D H50H . 0.99 ?
C51D H51J . 0.98 ?
C51D H51K . 0.98 ?
C51D H51L . 0.98 ?
N6D C52D . 1.388(12) ?
N6D H6ND . 0.88 ?
C52D C53 . 1.328(14) ?
N7A C58A . 1.504(12) ?
N7A C66A . 1.512(12) ?
N7A C54A . 1.512(12) ?
N7A C62A . 1.513(12) ?
C54A C55A . 1.493(12) ?
C54A H54A . 0.99 ?
C54A H54B . 0.99 ?
C55A C56A . 1.539(12) ?
C55A H55A . 0.99 ?
C55A H55B . 0.99 ?
C56A C57A . 1.489(12) ?
C56A H56A . 0.99 ?
C56A H56B . 0.99 ?
C57A H57A . 0.98 ?
C57A H57B . 0.98 ?
C57A H57C . 0.98 ?
C58A C59A . 1.520(16) ?
C58A H58A . 0.99 ?
C58A H58B . 0.99 ?
C59A C60A . 1.550(18) ?
C59A H59A . 0.99 ?
C59A H59B . 0.99 ?
C60A C61A . 1.464(19) ?
C60A H60A . 0.99 ?
C60A H60B . 0.99 ?
C61A H61A . 0.98 ?
C61A H61B . 0.98 ?
C61A H61C . 0.98 ?
C62A C63A . 1.549(12) ?
C62A H62A . 0.99 ?
C62A H62B . 0.99 ?
C63A C64A . 1.489(11) ?
C63A H63A . 0.99 ?
C63A H63B . 0.99 ?
C64A C65A . 1.516(13) ?
C64A H64A . 0.99 ?
C64A H64B . 0.99 ?
C65A H65A . 0.98 ?
C65A H65B . 0.98 ?
C65A H65C . 0.98 ?
C66A C67A . 1.494(13) ?
C66A H66A . 0.99 ?
C66A H66B . 0.99 ?
C67A C68A . 1.583(14) ?
C67A H67A . 0.99 ?
C67A H67B . 0.99 ?
C68A C69A . 1.450(18) ?
C68A H68A . 0.99 ?
C68A H68B . 0.99 ?
C69A H69A . 0.98 ?
C69A H69B . 0.98 ?
C69A H69C . 0.98 ?
N7B C58B . 1.506(6) ?
N7B C66B . 1.513(10) ?
N7B C62B . 1.518(10) ?
N7B C54B . 1.530(10) ?
C54B C55B . 1.499(11) ?
C54B H54C . 0.99 ?
C54B H54D . 0.99 ?
C55B C56B . 1.534(10) ?
C55B H55C . 0.99 ?
C55B H55D . 0.99 ?
C56B C57B . 1.490(11) ?
C56B H56C . 0.99 ?
C56B H56D . 0.99 ?
C57B H57D . 0.98 ?
C57B H57E . 0.98 ?
C57B H57F . 0.98 ?
C58B C59B . 1.54(2) ?
C58B H58C . 0.99 ?
C58B H58D . 0.99 ?
C59B C60B . 1.56(2) ?
C59B H59C . 0.99 ?
C59B H59D . 0.99 ?
C60B C61B . 1.46(3) ?
C60B H60C . 0.99 ?
C60B H60D . 0.99 ?
C61B H61D . 0.98 ?
C61B H61E . 0.98 ?
C61B H61F . 0.98 ?
C62B C63B . 1.537(12) ?
C62B H62C . 0.99 ?
C62B H62D . 0.99 ?
C63B C64B . 1.502(12) ?
C63B H63C . 0.99 ?
C63B H63D . 0.99 ?
C64B C65B . 1.504(12) ?
C64B H64C . 0.99 ?
C64B H64D . 0.99 ?
C65B H65D . 0.98 ?
C65B H65E . 0.98 ?
C65B H65F . 0.98 ?
C66B C67B . 1.506(12) ?
C66B H66C . 0.99 ?
C66B H66D . 0.99 ?
C67B C68B . 1.609(14) ?
C67B H67C . 0.99 ?
C67B H67D . 0.99 ?
C68B C69B . 1.462(17) ?
C68B H68C . 0.99 ?
C68B H68D . 0.99 ?
C69B H69D . 0.98 ?
C69B H69E . 0.98 ?
C69B H69F . 0.98 ?
N7C C58C . 1.506(6) ?
N7C C66C . 1.513(10) ?
N7C C62C . 1.518(10) ?
N7C C54C . 1.530(10) ?
C54C C55C . 1.499(11) ?
C54C H54E . 0.99 ?
C54C H54F . 0.99 ?
C55C C56C . 1.534(10) ?
C55C H55E . 0.99 ?
C55C H55F . 0.99 ?
C56C C57C . 1.490(11) ?
C56C H56E . 0.99 ?
C56C H56F . 0.99 ?
C57C H57G . 0.98 ?
C57C H57H . 0.98 ?
C57C H57I . 0.98 ?
C58C C59C . 1.500(10) ?
C58C H58E . 0.99 ?
C58C H58F . 0.99 ?
C59C C60C . 1.499(10) ?
C59C H59E . 0.99 ?
C59C H59F . 0.99 ?
C60C C61C . 1.499(10) ?
C60C H60E . 0.99 ?
C60C H60F . 0.99 ?
C61C H61G . 0.98 ?
C61C H61H . 0.98 ?
C61C H61I . 0.98 ?
C62C C63C . 1.537(12) ?
C62C H62E . 0.99 ?
C62C H62F . 0.99 ?
C63C C64C . 1.502(12) ?
C63C H63E . 0.99 ?
C63C H63F . 0.99 ?
C64C C65C . 1.504(12) ?
C64C H64E . 0.99 ?
C64C H64F . 0.99 ?
C65C H65G . 0.98 ?
C65C H65H . 0.98 ?
C65C H65I . 0.98 ?
C66C C67C . 1.506(12) ?
C66C H66E . 0.99 ?
C66C H66F . 0.99 ?
C67C C68C . 1.609(14) ?
C67C H67E . 0.99 ?
C67C H67F . 0.99 ?
C68C C69C . 1.462(17) ?
C68C H68E . 0.99 ?
C68C H68F . 0.99 ?
C69C H69G . 0.98 ?
C69C H69H . 0.98 ?
C69C H69I . 0.98 ?
N7D C58D . 1.506(6) ?
N7D C66D . 1.513(10) ?
N7D C62D . 1.518(10) ?
N7D C54D . 1.530(10) ?
C54D C55D . 1.499(11) ?
C54D H54G . 0.99 ?
C54D H54H . 0.99 ?
C55D C56D . 1.534(10) ?
C55D H55G . 0.99 ?
C55D H55H . 0.99 ?
C56D C57D . 1.490(11) ?
C56D H56G . 0.99 ?
C56D H56H . 0.99 ?
C57D H57J . 0.98 ?
C57D H57K . 0.98 ?
C57D H57L . 0.98 ?
C58D C59D . 1.502(10) ?
C58D H58G . 0.99 ?
C58D H58H . 0.99 ?
C59D C60D . 1.497(10) ?
C59D H59G . 0.99 ?
C59D H59H . 0.99 ?
C60D C61D . 1.500(10) ?
C60D H60G . 0.99 ?
C60D H60H . 0.99 ?
C61D H61J . 0.98 ?
C61D H61K . 0.98 ?
C61D H61L . 0.98 ?
C62D C63D . 1.537(12) ?
C62D H62G . 0.99 ?
C62D H62H . 0.99 ?
C63D C64D . 1.502(12) ?
C63D H63G . 0.99 ?
C63D H63H . 0.99 ?
C64D C65D . 1.504(12) ?
C64D H64G . 0.99 ?
C64D H64H . 0.99 ?
C65D H65J . 0.98 ?
C65D H65K . 0.98 ?
C65D H65L . 0.98 ?
C66D C67D . 1.506(12) ?
C66D H66G . 0.99 ?
C66D H66H . 0.99 ?
C67D C68D . 1.609(14) ?
C67D H67G . 0.99 ?
C67D H67H . 0.99 ?
C68D C69D . 1.462(17) ?
C68D H68G . 0.99 ?
C68D H68H . 0.99 ?
C69D H69J . 0.98 ?
C69D H69K . 0.98 ?
C69D H69L . 0.98 ?
N1S C1S . 1.137(6) ?
C1S C2S . 1.437(7) ?
C2S H2SA . 0.98 ?
C2S H2SB . 0.98 ?
C2S H2SC . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F3A Si1A F3A . 3_666 180.0 ?
F3A Si1A F1A . . 90.89(14) ?
F3A Si1A F1A 3_666 . 89.11(14) ?
F3A Si1A F1A . 3_666 89.11(14) ?
F3A Si1A F1A 3_666 3_666 90.89(14) ?
F1A Si1A F1A . 3_666 180.0 ?
F3A Si1A F2A . . 90.57(14) ?
F3A Si1A F2A 3_666 . 89.43(14) ?
F1A Si1A F2A . . 90.98(14) ?
F1A Si1A F2A 3_666 . 89.02(14) ?
F3A Si1A F2A . 3_666 89.43(14) ?
F3A Si1A F2A 3_666 3_666 90.57(14) ?
F1A Si1A F2A . 3_666 89.02(14) ?
F1A Si1A F2A 3_666 3_666 90.98(14) ?
F2A Si1A F2A . 3_666 180.0(2) ?
F1B Si1B F2B . . 97.7(13) ?
F1B Si1B F2B 3_666 . 82.3(13) ?
F2B Si1B F2B 3_666 . 180.0(3) ?
F1B Si1B F3B . . 86.5(13) ?
F1B Si1B F3B 3_666 . 93.5(13) ?
F2B Si1B F3B 3_666 . 89.3(13) ?
F2B Si1B F3B . . 90.7(13) ?
F1B Si1B F3B . 3_666 93.5(13) ?
F1B Si1B F3B 3_666 3_666 86.5(13) ?
F2B Si1B F3B 3_666 3_666 90.7(13) ?
F2B Si1B F3B . 3_666 89.3(13) ?
F3B Si1B F3B . 3_666 180.(2) ?
C5 O1 C6 . . 117.9(3) ?
C22 O3 C23 . . 117.1(3) ?
C18 N2 C12 . . 108.9(3) ?
C18 N2 H2N . . 125.5 ?
C12 N2 H2N . . 125.5 ?
C35 N4 C29 . . 108.1(3) ?
C35 N4 H4N4 . . 125.9 ?
C29 N4 H4N4 . . 125.9 ?
C53 C1 C36 . . 104.2(3) ?
C53 C1 C19 . . 105.2(3) ?
C36 C1 C19 . . 105.8(3) ?
C53 C1 H1 . . 113.6 ?
C36 C1 H1 . . 113.6 ?
C19 C1 H1 . . 113.6 ?
C3 C2 C20 . . 106.9(3) ?
C3 C2 C37 . . 106.6(3) ?
C20 C2 C37 . . 104.0(3) ?
C3 C2 H2 . . 112.9 ?
C20 C2 H2 . . 112.9 ?
C37 C2 H2 . . 112.9 ?
C19 C3 C4 . . 121.6(3) ?
C19 C3 C2 . . 112.3(3) ?
C4 C3 C2 . . 126.1(3) ?
C5 C4 C3 . . 119.6(3) ?
C5 C4 H4 . . 120.2 ?
C3 C4 H4 . . 120.2 ?
O1 C5 C4 . . 125.1(3) ?
O1 C5 C10 . . 115.0(3) ?
C4 C5 C10 . . 119.8(3) ?
O1 C6 C7B . . 107.9(3) ?
O1 C6 C7A . . 107.9(3) ?
O1 C6 H6A . . 110.1 ?
C7A C6 H6A . . 110.1 ?
O1 C6 H6B . . 110.1 ?
C7A C6 H6B . . 110.1 ?
H6A C6 H6B . . 108.4 ?
C6 C7A C8A . . 116.1(4) ?
C6 C7A H7A . . 108.3 ?
C8A C7A H7A . . 108.3 ?
C6 C7A H7B . . 108.3 ?
C8A C7A H7B . . 108.3 ?
H7A C7A H7B . . 107.4 ?
C7A C8A C9A . . 113.2(5) ?
C7A C8A H8A . . 108.9 ?
C9A C8A H8A . . 108.9 ?
C7A C8A H8B . . 108.9 ?
C9A C8A H8B . . 108.9 ?
H8A C8A H8B . . 107.8 ?
C8A C9A H9A . . 109.5 ?
C8A C9A H9B . . 109.5 ?
H9A C9A H9B . . 109.5 ?
C8A C9A H9C . . 109.5 ?
H9A C9A H9C . . 109.5 ?
H9B C9A H9C . . 109.5 ?
C6 C7B C8B . . 99.1(19) ?
C6 C7B H7C . . 111.9 ?
C8B C7B H7C . . 111.9 ?
C6 C7B H7D . . 111.9 ?
C8B C7B H7D . . 111.9 ?
H7C C7B H7D . . 109.6 ?
C9B C8B C7B . . 110.(3) ?
C9B C8B H8C . . 109.7 ?
C7B C8B H8C . . 109.7 ?
C9B C8B H8D . . 109.7 ?
C7B C8B H8D . . 109.7 ?
H8C C8B H8D . . 108.2 ?
C8B C9B H9D . . 109.5 ?
C8B C9B H9E . . 109.5 ?
H9D C9B H9E . . 109.5 ?
C8B C9B H9F . . 109.5 ?
H9D C9B H9F . . 109.5 ?
H9E C9B H9F . . 109.5 ?
C5 C10 C18 . . 119.0(3) ?
C5 C10 C11 . . 134.4(3) ?
C18 C10 C11 . . 106.5(3) ?
C12 C11 C10 . . 107.7(3) ?
C12 C11 H11 . . 126.1 ?
C10 C11 H11 . . 126.1 ?
C11 C12 N2 . . 108.9(3) ?
C11 C12 C13 . . 127.3(3) ?
N2 C12 C13 . . 123.8(3) ?
O2 C13 N1B . . 122.4(3) ?
O2 C13 N1A . . 122.4(3) ?
O2 C13 C12 . . 120.1(4) ?
N1B C13 C12 . . 117.5(3) ?
N1A C13 C12 . . 117.5(3) ?
C13 N1A C14A . . 123.0(6) ?
C13 N1A H1A . . 118.5 ?
C14A N1A H1A . . 118.5 ?
N1A C14A C15A . . 112.6(7) ?
N1A C14A H14A . . 109.1 ?
C15A C14A H14A . . 109.1 ?
N1A C14A H14B . . 109.1 ?
C15A C14A H14B . . 109.1 ?
H14A C14A H14B . . 107.8 ?
C16A C15A C14A . . 116.2(7) ?
C16A C15A H15A . . 108.2 ?
C14A C15A H15A . . 108.2 ?
C16A C15A H15B . . 108.2 ?
C14A C15A H15B . . 108.2 ?
H15A C15A H15B . . 107.4 ?
C15A C16A C17A . . 114.2(6) ?
C15A C16A H16A . . 108.7 ?
C17A C16A H16A . . 108.7 ?
C15A C16A H16B . . 108.7 ?
C17A C16A H16B . . 108.7 ?
H16A C16A H16B . . 107.6 ?
C16A C17A H17A . . 109.5 ?
C16A C17A H17B . . 109.5 ?
H17A C17A H17B . . 109.5 ?
C16A C17A H17C . . 109.5 ?
H17A C17A H17C . . 109.5 ?
H17B C17A H17C . . 109.5 ?
C13 N1B C14B . . 120.2(11) ?
C13 N1B H1B . . 119.9 ?
C14B N1B H1B . . 119.9 ?
N1B C14B C15B . . 110.6(11) ?
N1B C14B H14C . . 109.5 ?
C15B C14B H14C . . 109.5 ?
N1B C14B H14D . . 109.5 ?
C15B C14B H14D . . 109.5 ?
H14C C14B H14D . . 108.1 ?
C16B C15B C14B . . 108.6(13) ?
C16B C15B H15C . . 110.0 ?
C14B C15B H15C . . 110.0 ?
C16B C15B H15D . . 110.0 ?
C14B C15B H15D . . 110.0 ?
H15C C15B H15D . . 108.3 ?
C15B C16B C17B . . 113.3(15) ?
C15B C16B H16C . . 108.9 ?
C17B C16B H16C . . 108.9 ?
C15B C16B H16D . . 108.9 ?
C17B C16B H16D . . 108.9 ?
H16C C16B H16D . . 107.7 ?
C16B C17B H17D . . 109.5 ?
C16B C17B H17E . . 109.5 ?
H17D C17B H17E . . 109.5 ?
C16B C17B H17F . . 109.5 ?
H17D C17B H17F . . 109.5 ?
H17E C17B H17F . . 109.5 ?
N2 C18 C19 . . 130.8(3) ?
N2 C18 C10 . . 107.9(3) ?
C19 C18 C10 . . 121.3(3) ?
C3 C19 C18 . . 118.6(3) ?
C3 C19 C1 . . 114.2(3) ?
C18 C19 C1 . . 127.2(3) ?
C36 C20 C21 . . 122.0(3) ?
C36 C20 C2 . . 111.7(3) ?
C21 C20 C2 . . 126.2(3) ?
C22 C21 C20 . . 119.7(3) ?
C22 C21 H21 . . 120.2 ?
C20 C21 H21 . . 120.2 ?
C21 C22 O3 . . 125.2(3) ?
C21 C22 C27 . . 119.9(3) ?
O3 C22 C27 . . 114.9(3) ?
O3 C23 C24 . . 107.0(3) ?
O3 C23 H23A . . 110.3 ?
C24 C23 H23A . . 110.3 ?
O3 C23 H23B . . 110.3 ?
C24 C23 H23B . . 110.3 ?
H23A C23 H23B . . 108.6 ?
C23 C24 C25 . . 113.5(3) ?
C23 C24 H24A . . 108.9 ?
C25 C24 H24A . . 108.9 ?
C23 C24 H24B . . 108.9 ?
C25 C24 H24B . . 108.9 ?
H24A C24 H24B . . 107.7 ?
C24 C25 C26 . . 112.8(3) ?
C24 C25 H25A . . 109.0 ?
C26 C25 H25A . . 109.0 ?
C24 C25 H25B . . 109.0 ?
C26 C25 H25B . . 109.0 ?
H25A C25 H25B . . 107.8 ?
C25 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C25 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C22 C27 C35 . . 119.0(3) ?
C22 C27 C28 . . 134.5(3) ?
C35 C27 C28 . . 106.3(3) ?
C29 C28 C27 . . 107.6(3) ?
C29 C28 H28 . . 126.2 ?
C27 C28 H28 . . 126.2 ?
C28 C29 N4 . . 109.9(3) ?
C28 C29 C30 . . 126.5(3) ?
N4 C29 C30 . . 123.5(3) ?
O4 C30 N3B . . 122.4(4) ?
O4 C30 N3A . . 122.4(4) ?
O4 C30 C29 . . 119.5(4) ?
N3B C30 C29 . . 118.1(3) ?
N3A C30 C29 . . 118.1(3) ?
C30 N3A C31A . . 115.4(6) ?
C30 N3A H3A . . 122.3 ?
C31A N3A H3A . . 122.3 ?
N3A C31A C32A . . 108.0(7) ?
N3A C31A H31A . . 110.1 ?
C32A C31A H31A . . 110.1 ?
N3A C31A H31B . . 110.1 ?
C32A C31A H31B . . 110.1 ?
H31A C31A H31B . . 108.4 ?
C33A C32A C31A . . 115.4(10) ?
C33A C32A H32A . . 108.4 ?
C31A C32A H32A . . 108.4 ?
C33A C32A H32B . . 108.4 ?
C31A C32A H32B . . 108.4 ?
H32A C32A H32B . . 107.5 ?
C32A C33A C34A . . 116.8(9) ?
C32A C33A H33A . . 108.1 ?
C34A C33A H33A . . 108.1 ?
C32A C33A H33B . . 108.1 ?
C34A C33A H33B . . 108.1 ?
H33A C33A H33B . . 107.3 ?
C33A C34A H34A . . 109.5 ?
C33A C34A H34B . . 109.5 ?
H34A C34A H34B . . 109.5 ?
C33A C34A H34C . . 109.5 ?
H34A C34A H34C . . 109.5 ?
H34B C34A H34C . . 109.5 ?
C30 N3B C31B . . 129.6(6) ?
C30 N3B H3B . . 115.2 ?
C31B N3B H3B . . 115.2 ?
C32B C31B N3B . . 118.0(11) ?
C32B C31B H31C . . 107.8 ?
N3B C31B H31C . . 107.8 ?
C32B C31B H31D . . 107.8 ?
N3B C31B H31D . . 107.8 ?
H31C C31B H31D . . 107.1 ?
C31B C32B C33B . . 114.0(14) ?
C31B C32B H32C . . 108.7 ?
C33B C32B H32C . . 108.7 ?
C31B C32B H32D . . 108.7 ?
C33B C32B H32D . . 108.7 ?
H32C C32B H32D . . 107.6 ?
C34B C33B C32B . . 123.5(14) ?
C34B C33B H33C . . 106.5 ?
C32B C33B H33C . . 106.5 ?
C34B C33B H33D . . 106.5 ?
C32B C33B H33D . . 106.5 ?
H33C C33B H33D . . 106.5 ?
C33B C34B H34D . . 109.5 ?
C33B C34B H34E . . 109.5 ?
H34D C34B H34E . . 109.5 ?
C33B C34B H34F . . 109.5 ?
H34D C34B H34F . . 109.5 ?
H34E C34B H34F . . 109.5 ?
N4 C35 C36 . . 130.2(3) ?
N4 C35 C27 . . 108.1(3) ?
C36 C35 C27 . . 121.5(3) ?
C20 C36 C35 . . 117.8(3) ?
C20 C36 C1 . . 114.8(3) ?
C35 C36 C1 . . 127.1(3) ?
C53 C37 C38 . . 122.0(3) ?
C53 C37 C2 . . 112.0(3) ?
C38 C37 C2 . . 126.0(3) ?
C39D C38 C37 . . 116.1(6) ?
C39B C38 C37 . . 116.1(6) ?
C37 C38 C39A . . 121.9(5) ?
C37 C38 C39C . . 121.9(5) ?
C37 C38 H38 . . 119.0 ?
C39A C38 H38 . . 119.0 ?
O5A C39A C44A . . 112.8(8) ?
O5A C39A C38 . . 128.4(7) ?
C44A C39A C38 . . 118.7(8) ?
C39A O5A C40A . . 116.4(6) ?
O5A C40A C41A . . 107.2(7) ?
O5A C40A H40A . . 110.3 ?
C41A C40A H40A . . 110.3 ?
O5A C40A H40B . . 110.3 ?
C41A C40A H40B . . 110.3 ?
H40A C40A H40B . . 108.5 ?
C40A C41A C42A . . 111.9(9) ?
C40A C41A H41A . . 109.2 ?
C42A C41A H41A . . 109.2 ?
C40A C41A H41B . . 109.2 ?
C42A C41A H41B . . 109.2 ?
H41A C41A H41B . . 107.9 ?
C43A C42A C41A . . 122.2(11) ?
C43A C42A H42A . . 106.8 ?
C41A C42A H42A . . 106.8 ?
C43A C42A H42B . . 106.8 ?
C41A C42A H42B . . 106.8 ?
H42A C42A H42B . . 106.6 ?
C42A C43A H43A . . 109.5 ?
C42A C43A H43B . . 109.5 ?
H43A C43A H43B . . 109.5 ?
C42A C43A H43C . . 109.5 ?
H43A C43A H43C . . 109.5 ?
H43B C43A H43C . . 109.5 ?
C39A C44A C52A . . 117.9(7) ?
C39A C44A C45A . . 136.6(8) ?
C52A C44A C45A . . 105.5(6) ?
C46A C45A C44A . . 108.4(6) ?
C46A C45A H45A . . 125.8 ?
C44A C45A H45A . . 125.8 ?
C45A C46A N6A . . 108.7(5) ?
C45A C46A C47A . . 128.1(6) ?
N6A C46A C47A . . 123.1(6) ?
O6A C47A N5A . . 122.1(6) ?
O6A C47A C46A . . 118.4(6) ?
N5A C47A C46A . . 119.4(6) ?
C47A N5A C48A . . 124.6(7) ?
C47A N5A H5NA . . 117.7 ?
C48A N5A H5NA . . 117.7 ?
N5A C48A C49A . . 112.1(9) ?
N5A C48A H48A . . 109.2 ?
C49A C48A H48A . . 109.2 ?
N5A C48A H48B . . 109.2 ?
C49A C48A H48B . . 109.2 ?
H48A C48A H48B . . 107.9 ?
C50A C49A C48A . . 116.8(12) ?
C50A C49A H49A . . 108.1 ?
C48A C49A H49A . . 108.1 ?
C50A C49A H49B . . 108.1 ?
C48A C49A H49B . . 108.1 ?
H49A C49A H49B . . 107.3 ?
C49A C50A C51A . . 113.4(14) ?
C49A C50A H50A . . 108.9 ?
C51A C50A H50A . . 108.9 ?
C49A C50A H50B . . 108.9 ?
C51A C50A H50B . . 108.9 ?
H50A C50A H50B . . 107.7 ?
C50A C51A H51A . . 109.5 ?
C50A C51A H51B . . 109.5 ?
H51A C51A H51B . . 109.5 ?
C50A C51A H51C . . 109.5 ?
H51A C51A H51C . . 109.5 ?
H51B C51A H51C . . 109.5 ?
C52A N6A C46A . . 109.0(7) ?
C52A N6A H6NA . . 125.5 ?
C46A N6A H6NA . . 125.5 ?
N6A C52A C44A . . 108.2(8) ?
N6A C52A C53 . . 127.4(8) ?
C44A C52A C53 . . 124.3(7) ?
C38 C39B O5B . . 120.8(11) ?
C38 C39B C44B . . 121.9(12) ?
O5B C39B C44B . . 117.3(14) ?
C39B O5B C40B . . 118.8(12) ?
O5B C40B C41B . . 110.0(13) ?
O5B C40B H40C . . 109.7 ?
C41B C40B H40C . . 109.7 ?
O5B C40B H40D . . 109.7 ?
C41B C40B H40D . . 109.7 ?
H40C C40B H40D . . 108.2 ?
C42B C41B C40B . . 116.8(18) ?
C42B C41B H41C . . 108.1 ?
C40B C41B H41C . . 108.1 ?
C42B C41B H41D . . 108.1 ?
C40B C41B H41D . . 108.1 ?
H41C C41B H41D . . 107.3 ?
C41B C42B C43B . . 115.(2) ?
C41B C42B H42C . . 108.6 ?
C43B C42B H42C . . 108.6 ?
C41B C42B H42D . . 108.6 ?
C43B C42B H42D . . 108.6 ?
H42C C42B H42D . . 107.6 ?
C42B C43B H43D . . 109.5 ?
C42B C43B H43E . . 109.5 ?
H43D C43B H43E . . 109.5 ?
C42B C43B H43F . . 109.5 ?
H43D C43B H43F . . 109.5 ?
H43E C43B H43F . . 109.5 ?
C52B C44B C39B . . 119.9(11) ?
C52B C44B C45B . . 105.2(9) ?
C39B C44B C45B . . 134.8(13) ?
C46B C45B C44B . . 108.5(9) ?
C46B C45B H45B . . 125.8 ?
C44B C45B H45B . . 125.8 ?
C45B C46B N6B . . 110.1(8) ?
C45B C46B C47B . . 120.0(11) ?
N6B C46B C47B . . 129.8(11) ?
O6B C47B N5B . . 120.3(16) ?
O6B C47B C46B . . 127.4(16) ?
N5B C47B C46B . . 112.2(14) ?
C47B N5B C48B . . 120.2(15) ?
C47B N5B H5NB . . 119.9 ?
C48B N5B H5NB . . 119.9 ?
N5B C48B C49B . . 110.1(16) ?
N5B C48B H48C . . 109.6 ?
C49B C48B H48C . . 109.6 ?
N5B C48B H48D . . 109.6 ?
C49B C48B H48D . . 109.6 ?
H48C C48B H48D . . 108.2 ?
C50B C49B C48B . . 114.8(17) ?
C50B C49B H49C . . 108.6 ?
C48B C49B H49C . . 108.6 ?
C50B C49B H49D . . 108.6 ?
C48B C49B H49D . . 108.6 ?
H49C C49B H49D . . 107.6 ?
C49B C50B C51B . . 113.7(19) ?
C49B C50B H50C . . 108.8 ?
C51B C50B H50C . . 108.8 ?
C49B C50B H50D . . 108.8 ?
C51B C50B H50D . . 108.8 ?
H50C C50B H50D . . 107.7 ?
C50B C51B H51D . . 109.5 ?
C50B C51B H51E . . 109.5 ?
H51D C51B H51E . . 109.5 ?
C50B C51B H51F . . 109.5 ?
H51D C51B H51F . . 109.5 ?
H51E C51B H51F . . 109.5 ?
C46B N6B C52B . . 107.7(9) ?
C46B N6B H6NB . . 126.2 ?
C52B N6B H6NB . . 126.2 ?
C53 C52B N6B . . 133.8(13) ?
C53 C52B C44B . . 117.6(11) ?
N6B C52B C44B . . 108.6(11) ?
O5C C39C C44C . . 112.8(8) ?
O5C C39C C38 . . 128.4(7) ?
C44C C39C C38 . . 118.7(8) ?
C39C O5C C40C . . 116.4(6) ?
O5C C40C C41C . . 107.2(7) ?
O5C C40C H40E . . 110.3 ?
C41C C40C H40E . . 110.3 ?
O5C C40C H40F . . 110.3 ?
C41C C40C H40F . . 110.3 ?
H40E C40C H40F . . 108.5 ?
C40C C41C C42C . . 109.2(14) ?
C40C C41C H41E . . 109.8 ?
C42C C41C H41E . . 109.8 ?
C40C C41C H41F . . 109.8 ?
C42C C41C H41F . . 109.8 ?
H41E C41C H41F . . 108.3 ?
C43C C42C C41C . . 104.(3) ?
C43C C42C H42E . . 111.0 ?
C41C C42C H42E . . 111.0 ?
C43C C42C H42F . . 111.0 ?
C41C C42C H42F . . 111.0 ?
H42E C42C H42F . . 109.0 ?
C42C C43C H43G . . 109.5 ?
C42C C43C H43H . . 109.5 ?
H43G C43C H43H . . 109.5 ?
C42C C43C H43I . . 109.5 ?
H43G C43C H43I . . 109.5 ?
H43H C43C H43I . . 109.5 ?
C39C C44C C52C . . 117.9(7) ?
C39C C44C C45C . . 136.6(8) ?
C52C C44C C45C . . 105.5(6) ?
C46C C45C C44C . . 108.4(6) ?
C46C C45C H45C . . 125.8 ?
C44C C45C H45C . . 125.8 ?
C45C C46C N6C . . 108.7(5) ?
C45C C46C C47C . . 128.1(6) ?
N6C C46C C47C . . 123.1(6) ?
O6C C47C N5C . . 122.1(6) ?
O6C C47C C46C . . 118.4(6) ?
N5C C47C C46C . . 119.4(6) ?
C47C N5C C48C . . 124.6(7) ?
C47C N5C H5NC . . 117.7 ?
C48C N5C H5NC . . 117.7 ?
N5C C48C C49C . . 125.4(11) ?
N5C C48C H48E . . 106.0 ?
C49C C48C H48E . . 106.0 ?
N5C C48C H48F . . 106.0 ?
C49C C48C H48F . . 106.0 ?
H48E C48C H48F . . 106.3 ?
C50C C49C C48C . . 115.1(15) ?
C50C C49C H49E . . 108.5 ?
C48C C49C H49E . . 108.5 ?
C50C C49C H49F . . 108.5 ?
C48C C49C H49F . . 108.5 ?
H49E C49C H49F . . 107.5 ?
C49C C50C C51C . . 119.6(19) ?
C49C C50C H50E . . 107.4 ?
C51C C50C H50E . . 107.4 ?
C49C C50C H50F . . 107.4 ?
C51C C50C H50F . . 107.4 ?
H50E C50C H50F . . 107.0 ?
C50C C51C H51G . . 109.5 ?
C50C C51C H51H . . 109.5 ?
H51G C51C H51H . . 109.5 ?
C50C C51C H51I . . 109.5 ?
H51G C51C H51I . . 109.5 ?
H51H C51C H51I . . 109.5 ?
C52C N6C C46C . . 109.0(7) ?
C52C N6C H6NC . . 125.5 ?
C46C N6C H6NC . . 125.5 ?
N6C C52C C44C . . 108.2(8) ?
N6C C52C C53 . . 127.4(8) ?
C44C C52C C53 . . 124.3(7) ?
C38 C39D O5D . . 120.8(11) ?
C38 C39D C44D . . 121.9(12) ?
O5D C39D C44D . . 117.3(14) ?
C39D O5D C40D . . 118.8(12) ?
O5D C40D C41D . . 110.0(13) ?
O5D C40D H40G . . 109.7 ?
C41D C40D H40G . . 109.7 ?
O5D C40D H40H . . 109.7 ?
C41D C40D H40H . . 109.7 ?
H40G C40D H40H . . 108.2 ?
C42D C41D C40D . . 126.(2) ?
C42D C41D H41G . . 105.9 ?
C40D C41D H41G . . 105.9 ?
C42D C41D H41H . . 105.9 ?
C40D C41D H41H . . 105.9 ?
H41G C41D H41H . . 106.3 ?
C41D C42D C43D . . 136.(3) ?
C41D C42D H42G . . 103.1 ?
C43D C42D H42G . . 103.1 ?
C41D C42D H42H . . 103.1 ?
C43D C42D H42H . . 103.1 ?
H42G C42D H42H . . 105.1 ?
C42D C43D H43J . . 109.5 ?
C42D C43D H43K . . 109.5 ?
H43J C43D H43K . . 109.5 ?
C42D C43D H43L . . 109.5 ?
H43J C43D H43L . . 109.5 ?
H43K C43D H43L . . 109.5 ?
C52D C44D C39D . . 119.9(11) ?
C52D C44D C45D . . 105.2(9) ?
C39D C44D C45D . . 134.8(13) ?
C46D C45D C44D . . 108.5(9) ?
C46D C45D H45D . . 125.8 ?
C44D C45D H45D . . 125.8 ?
C45D C46D N6D . . 110.1(8) ?
C45D C46D C47D . . 130.5(11) ?
N6D C46D C47D . . 118.3(10) ?
N5D C47D O6D . . 123.6(17) ?
N5D C47D C46D . . 124.8(16) ?
O6D C47D C46D . . 111.5(15) ?
C47D N5D C48D . . 123.9(15) ?
C47D N5D H5ND . . 118.1 ?
C48D N5D H5ND . . 118.1 ?
N5D C48D C49D . . 110.9(13) ?
N5D C48D H48G . . 109.4 ?
C49D C48D H48G . . 109.4 ?
N5D C48D H48H . . 109.4 ?
C49D C48D H48H . . 109.5 ?
H48G C48D H48H . . 108.0 ?
C50D C49D C48D . . 113.3(14) ?
C50D C49D H49G . . 108.9 ?
C48D C49D H49G . . 108.9 ?
C50D C49D H49H . . 108.9 ?
C48D C49D H49H . . 108.9 ?
H49G C49D H49H . . 107.7 ?
C49D C50D C51D . . 115.9(15) ?
C49D C50D H50G . . 108.3 ?
C51D C50D H50G . . 108.3 ?
C49D C50D H50H . . 108.3 ?
C51D C50D H50H . . 108.3 ?
H50G C50D H50H . . 107.4 ?
C50D C51D H51J . . 109.5 ?
C50D C51D H51K . . 109.5 ?
H51J C51D H51K . . 109.5 ?
C50D C51D H51L . . 109.5 ?
H51J C51D H51L . . 109.5 ?
H51K C51D H51L . . 109.5 ?
C46D N6D C52D . . 107.7(9) ?
C46D N6D H6ND . . 126.2 ?
C52D N6D H6ND . . 126.2 ?
C53 C52D N6D . . 133.8(13) ?
C53 C52D C44D . . 117.6(11) ?
N6D C52D C44D . . 108.6(11) ?
C52D C53 C37 . . 122.1(7) ?
C52B C53 C37 . . 122.1(7) ?
C37 C53 C52C . . 115.0(5) ?
C37 C53 C52A . . 115.0(5) ?
C52D C53 C1 . . 123.4(7) ?
C52B C53 C1 . . 123.4(7) ?
C37 C53 C1 . . 114.3(3) ?
C52C C53 C1 . . 130.5(5) ?
C52A C53 C1 . . 130.5(5) ?
C58A N7A C66A . . 102.8(11) ?
C58A N7A C54A . . 106.7(11) ?
C66A N7A C54A . . 114.6(11) ?
C58A N7A C62A . . 111.6(12) ?
C66A N7A C62A . . 110.5(11) ?
C54A N7A C62A . . 110.3(10) ?
C55A C54A N7A . . 118.3(10) ?
C55A C54A H54A . . 107.7 ?
N7A C54A H54A . . 107.7 ?
C55A C54A H54B . . 107.7 ?
N7A C54A H54B . . 107.7 ?
H54A C54A H54B . . 107.1 ?
C54A C55A C56A . . 112.4(9) ?
C54A C55A H55A . . 109.1 ?
C56A C55A H55A . . 109.1 ?
C54A C55A H55B . . 109.1 ?
C56A C55A H55B . . 109.1 ?
H55A C55A H55B . . 107.9 ?
C57A C56A C55A . . 112.1(9) ?
C57A C56A H56A . . 109.2 ?
C55A C56A H56A . . 109.2 ?
C57A C56A H56B . . 109.2 ?
C55A C56A H56B . . 109.2 ?
H56A C56A H56B . . 107.9 ?
C56A C57A H57A . . 109.5 ?
C56A C57A H57B . . 109.5 ?
H57A C57A H57B . . 109.5 ?
C56A C57A H57C . . 109.5 ?
H57A C57A H57C . . 109.5 ?
H57B C57A H57C . . 109.5 ?
N7A C58A C59A . . 115.6(13) ?
N7A C58A H58A . . 108.4 ?
C59A C58A H58A . . 108.4 ?
N7A C58A H58B . . 108.4 ?
C59A C58A H58B . . 108.4 ?
H58A C58A H58B . . 107.4 ?
C58A C59A C60A . . 114.8(15) ?
C58A C59A H59A . . 108.6 ?
C60A C59A H59A . . 108.6 ?
C58A C59A H59B . . 108.6 ?
C60A C59A H59B . . 108.6 ?
H59A C59A H59B . . 107.5 ?
C61A C60A C59A . . 120.2(14) ?
C61A C60A H60A . . 107.3 ?
C59A C60A H60A . . 107.3 ?
C61A C60A H60B . . 107.3 ?
C59A C60A H60B . . 107.3 ?
H60A C60A H60B . . 106.9 ?
C60A C61A H61A . . 109.5 ?
C60A C61A H61B . . 109.5 ?
H61A C61A H61B . . 109.5 ?
C60A C61A H61C . . 109.5 ?
H61A C61A H61C . . 109.5 ?
H61B C61A H61C . . 109.5 ?
N7A C62A C63A . . 116.2(10) ?
N7A C62A H62A . . 108.2 ?
C63A C62A H62A . . 108.2 ?
N7A C62A H62B . . 108.2 ?
C63A C62A H62B . . 108.2 ?
H62A C62A H62B . . 107.4 ?
C64A C63A C62A . . 112.0(9) ?
C64A C63A H63A . . 109.2 ?
C62A C63A H63A . . 109.2 ?
C64A C63A H63B . . 109.2 ?
C62A C63A H63B . . 109.2 ?
H63A C63A H63B . . 107.9 ?
C63A C64A C65A . . 112.4(10) ?
C63A C64A H64A . . 109.1 ?
C65A C64A H64A . . 109.1 ?
C63A C64A H64B . . 109.1 ?
C65A C64A H64B . . 109.1 ?
H64A C64A H64B . . 107.9 ?
C64A C65A H65A . . 109.5 ?
C64A C65A H65B . . 109.5 ?
H65A C65A H65B . . 109.5 ?
C64A C65A H65C . . 109.5 ?
H65A C65A H65C . . 109.5 ?
H65B C65A H65C . . 109.5 ?
C67A C66A N7A . . 114.4(11) ?
C67A C66A H66A . . 108.7 ?
N7A C66A H66A . . 108.7 ?
C67A C66A H66B . . 108.7 ?
N7A C66A H66B . . 108.7 ?
H66A C66A H66B . . 107.6 ?
C66A C67A C68A . . 107.0(11) ?
C66A C67A H67A . . 110.3 ?
C68A C67A H67A . . 110.3 ?
C66A C67A H67B . . 110.3 ?
C68A C67A H67B . . 110.3 ?
H67A C67A H67B . . 108.6 ?
C69A C68A C67A . . 113.4(15) ?
C69A C68A H68A . . 108.9 ?
C67A C68A H68A . . 108.9 ?
C69A C68A H68B . . 108.9 ?
C67A C68A H68B . . 108.9 ?
H68A C68A H68B . . 107.7 ?
C68A C69A H69A . . 109.5 ?
C68A C69A H69B . . 109.5 ?
H69A C69A H69B . . 109.5 ?
C68A C69A H69C . . 109.5 ?
H69A C69A H69C . . 109.5 ?
H69B C69A H69C . . 109.5 ?
C58B N7B C66B . . 107.5(9) ?
C58B N7B C62B . . 110.0(9) ?
C66B N7B C62B . . 111.4(9) ?
C58B N7B C54B . . 113.4(9) ?
C66B N7B C54B . . 109.7(9) ?
C62B N7B C54B . . 104.9(8) ?
C55B C54B N7B . . 114.4(7) ?
C55B C54B H54C . . 108.7 ?
N7B C54B H54C . . 108.7 ?
C55B C54B H54D . . 108.7 ?
N7B C54B H54D . . 108.7 ?
H54C C54B H54D . . 107.6 ?
C54B C55B C56B . . 111.2(7) ?
C54B C55B H55C . . 109.4 ?
C56B C55B H55C . . 109.4 ?
C54B C55B H55D . . 109.4 ?
C56B C55B H55D . . 109.4 ?
H55C C55B H55D . . 108.0 ?
C57B C56B C55B . . 112.8(7) ?
C57B C56B H56C . . 109.0 ?
C55B C56B H56C . . 109.0 ?
C57B C56B H56D . . 109.0 ?
C55B C56B H56D . . 109.0 ?
H56C C56B H56D . . 107.8 ?
C56B C57B H57D . . 109.5 ?
C56B C57B H57E . . 109.5 ?
H57D C57B H57E . . 109.5 ?
C56B C57B H57F . . 109.5 ?
H57D C57B H57F . . 109.5 ?
H57E C57B H57F . . 109.5 ?
N7B C58B C59B . . 113.4(14) ?
N7B C58B H58C . . 108.9 ?
C59B C58B H58C . . 108.9 ?
N7B C58B H58D . . 108.9 ?
C59B C58B H58D . . 108.9 ?
H58C C58B H58D . . 107.7 ?
C58B C59B C60B . . 110.(2) ?
C58B C59B H59C . . 109.8 ?
C60B C59B H59C . . 109.8 ?
C58B C59B H59D . . 109.8 ?
C60B C59B H59D . . 109.8 ?
H59C C59B H59D . . 108.2 ?
C61B C60B C59B . . 118.(3) ?
C61B C60B H60C . . 107.8 ?
C59B C60B H60C . . 107.8 ?
C61B C60B H60D . . 107.8 ?
C59B C60B H60D . . 107.8 ?
H60C C60B H60D . . 107.1 ?
C60B C61B H61D . . 109.5 ?
C60B C61B H61E . . 109.5 ?
H61D C61B H61E . . 109.5 ?
C60B C61B H61F . . 109.5 ?
H61D C61B H61F . . 109.5 ?
H61E C61B H61F . . 109.5 ?
N7B C62B C63B . . 117.1(9) ?
N7B C62B H62C . . 108.0 ?
C63B C62B H62C . . 108.0 ?
N7B C62B H62D . . 108.0 ?
C63B C62B H62D . . 108.0 ?
H62C C62B H62D . . 107.3 ?
C64B C63B C62B . . 109.9(10) ?
C64B C63B H63C . . 109.7 ?
C62B C63B H63C . . 109.7 ?
C64B C63B H63D . . 109.7 ?
C62B C63B H63D . . 109.7 ?
H63C C63B H63D . . 108.2 ?
C63B C64B C65B . . 114.5(10) ?
C63B C64B H64C . . 108.6 ?
C65B C64B H64C . . 108.6 ?
C63B C64B H64D . . 108.6 ?
C65B C64B H64D . . 108.6 ?
H64C C64B H64D . . 107.6 ?
C64B C65B H65D . . 109.5 ?
C64B C65B H65E . . 109.5 ?
H65D C65B H65E . . 109.5 ?
C64B C65B H65F . . 109.5 ?
H65D C65B H65F . . 109.5 ?
H65E C65B H65F . . 109.5 ?
C67B C66B N7B . . 117.6(10) ?
C67B C66B H66C . . 107.9 ?
N7B C66B H66C . . 107.9 ?
C67B C66B H66D . . 107.9 ?
N7B C66B H66D . . 107.9 ?
H66C C66B H66D . . 107.2 ?
C66B C67B C68B . . 111.3(10) ?
C66B C67B H67C . . 109.4 ?
C68B C67B H67C . . 109.4 ?
C66B C67B H67D . . 109.4 ?
C68B C67B H67D . . 109.4 ?
H67C C67B H67D . . 108.0 ?
C69B C68B C67B . . 111.2(14) ?
C69B C68B H68C . . 109.4 ?
C67B C68B H68C . . 109.4 ?
C69B C68B H68D . . 109.4 ?
C67B C68B H68D . . 109.4 ?
H68C C68B H68D . . 108.0 ?
C68B C69B H69D . . 109.5 ?
C68B C69B H69E . . 109.5 ?
H69D C69B H69E . . 109.5 ?
C68B C69B H69F . . 109.5 ?
H69D C69B H69F . . 109.5 ?
H69E C69B H69F . . 109.5 ?
C58C N7C C66C . . 107.5(9) ?
C58C N7C C62C . . 110.0(9) ?
C66C N7C C62C . . 111.4(9) ?
C58C N7C C54C . . 113.4(9) ?
C66C N7C C54C . . 109.7(9) ?
C62C N7C C54C . . 104.9(8) ?
C55C C54C N7C . . 114.4(7) ?
C55C C54C H54E . . 108.7 ?
N7C C54C H54E . . 108.7 ?
C55C C54C H54F . . 108.7 ?
N7C C54C H54F . . 108.7 ?
H54E C54C H54F . . 107.6 ?
C54C C55C C56C . . 111.2(7) ?
C54C C55C H55E . . 109.4 ?
C56C C55C H55E . . 109.4 ?
C54C C55C H55F . . 109.4 ?
C56C C55C H55F . . 109.4 ?
H55E C55C H55F . . 108.0 ?
C57C C56C C55C . . 112.8(7) ?
C57C C56C H56E . . 109.0 ?
C55C C56C H56E . . 109.0 ?
C57C C56C H56F . . 109.0 ?
C55C C56C H56F . . 109.0 ?
H56E C56C H56F . . 107.8 ?
C56C C57C H57G . . 109.5 ?
C56C C57C H57H . . 109.5 ?
H57G C57C H57H . . 109.5 ?
C56C C57C H57I . . 109.5 ?
H57G C57C H57I . . 109.5 ?
H57H C57C H57I . . 109.5 ?
C59C C58C N7C . . 116.(3) ?
C59C C58C H58E . . 108.2 ?
N7C C58C H58E . . 108.2 ?
C59C C58C H58F . . 108.2 ?
N7C C58C H58F . . 108.2 ?
H58E C58C H58F . . 107.3 ?
C60C C59C C58C . . 122.(3) ?
C60C C59C H59E . . 106.9 ?
C58C C59C H59E . . 106.9 ?
C60C C59C H59F . . 106.9 ?
C58C C59C H59F . . 106.9 ?
H59E C59C H59F . . 106.7 ?
C59C C60C C61C . . 113.0(16) ?
C59C C60C H60E . . 109.0 ?
C61C C60C H60E . . 109.0 ?
C59C C60C H60F . . 109.0 ?
C61C C60C H60F . . 109.0 ?
H60E C60C H60F . . 107.8 ?
C60C C61C H61G . . 109.5 ?
C60C C61C H61H . . 109.5 ?
H61G C61C H61H . . 109.5 ?
C60C C61C H61I . . 109.5 ?
H61G C61C H61I . . 109.5 ?
H61H C61C H61I . . 109.5 ?
N7C C62C C63C . . 117.1(9) ?
N7C C62C H62E . . 108.0 ?
C63C C62C H62E . . 108.0 ?
N7C C62C H62F . . 108.0 ?
C63C C62C H62F . . 108.0 ?
H62E C62C H62F . . 107.3 ?
C64C C63C C62C . . 109.9(10) ?
C64C C63C H63E . . 109.7 ?
C62C C63C H63E . . 109.7 ?
C64C C63C H63F . . 109.7 ?
C62C C63C H63F . . 109.7 ?
H63E C63C H63F . . 108.2 ?
C63C C64C C65C . . 114.5(10) ?
C63C C64C H64E . . 108.6 ?
C65C C64C H64E . . 108.6 ?
C63C C64C H64F . . 108.6 ?
C65C C64C H64F . . 108.6 ?
H64E C64C H64F . . 107.6 ?
C64C C65C H65G . . 109.5 ?
C64C C65C H65H . . 109.5 ?
H65G C65C H65H . . 109.5 ?
C64C C65C H65I . . 109.5 ?
H65G C65C H65I . . 109.5 ?
H65H C65C H65I . . 109.5 ?
C67C C66C N7C . . 117.6(10) ?
C67C C66C H66E . . 107.9 ?
N7C C66C H66E . . 107.9 ?
C67C C66C H66F . . 107.9 ?
N7C C66C H66F . . 107.9 ?
H66E C66C H66F . . 107.2 ?
C66C C67C C68C . . 111.3(10) ?
C66C C67C H67E . . 109.4 ?
C68C C67C H67E . . 109.4 ?
C66C C67C H67F . . 109.4 ?
C68C C67C H67F . . 109.4 ?
H67E C67C H67F . . 108.0 ?
C69C C68C C67C . . 111.2(14) ?
C69C C68C H68E . . 109.4 ?
C67C C68C H68E . . 109.4 ?
C69C C68C H68F . . 109.4 ?
C67C C68C H68F . . 109.4 ?
H68E C68C H68F . . 108.0 ?
C68C C69C H69G . . 109.5 ?
C68C C69C H69H . . 109.5 ?
H69G C69C H69H . . 109.5 ?
C68C C69C H69I . . 109.5 ?
H69G C69C H69I . . 109.5 ?
H69H C69C H69I . . 109.5 ?
C58D N7D C66D . . 107.5(9) ?
C58D N7D C62D . . 110.0(9) ?
C66D N7D C62D . . 111.4(9) ?
C58D N7D C54D . . 113.4(9) ?
C66D N7D C54D . . 109.7(9) ?
C62D N7D C54D . . 104.9(8) ?
C55D C54D N7D . . 114.4(7) ?
C55D C54D H54G . . 108.7 ?
N7D C54D H54G . . 108.7 ?
C55D C54D H54H . . 108.7 ?
N7D C54D H54H . . 108.7 ?
H54G C54D H54H . . 107.6 ?
C54D C55D C56D . . 111.2(7) ?
C54D C55D H55G . . 109.4 ?
C56D C55D H55G . . 109.4 ?
C54D C55D H55H . . 109.4 ?
C56D C55D H55H . . 109.4 ?
H55G C55D H55H . . 108.0 ?
C57D C56D C55D . . 112.8(7) ?
C57D C56D H56G . . 109.0 ?
C55D C56D H56G . . 109.0 ?
C57D C56D H56H . . 109.0 ?
C55D C56D H56H . . 109.0 ?
H56G C56D H56H . . 107.8 ?
C56D C57D H57J . . 109.5 ?
C56D C57D H57K . . 109.5 ?
H57J C57D H57K . . 109.5 ?
C56D C57D H57L . . 109.5 ?
H57J C57D H57L . . 109.5 ?
H57K C57D H57L . . 109.5 ?
C59D C58D N7D . . 119.7(11) ?
C59D C58D H58G . . 107.4 ?
N7D C58D H58G . . 107.4 ?
C59D C58D H58H . . 107.4 ?
N7D C58D H58H . . 107.4 ?
H58G C58D H58H . . 106.9 ?
C60D C59D C58D . . 100.2(12) ?
C60D C59D H59G . . 111.7 ?
C58D C59D H59G . . 111.7 ?
C60D C59D H59H . . 111.7 ?
C58D C59D H59H . . 111.7 ?
H59G C59D H59H . . 109.5 ?
C59D C60D C61D . . 111.5(17) ?
C59D C60D H60G . . 109.3 ?
C61D C60D H60G . . 109.3 ?
C59D C60D H60H . . 109.3 ?
C61D C60D H60H . . 109.3 ?
H60G C60D H60H . . 108.0 ?
C60D C61D H61J . . 109.5 ?
C60D C61D H61K . . 109.5 ?
H61J C61D H61K . . 109.5 ?
C60D C61D H61L . . 109.5 ?
H61J C61D H61L . . 109.5 ?
H61K C61D H61L . . 109.5 ?
N7D C62D C63D . . 117.1(9) ?
N7D C62D H62G . . 108.0 ?
C63D C62D H62G . . 108.0 ?
N7D C62D H62H . . 108.0 ?
C63D C62D H62H . . 108.0 ?
H62G C62D H62H . . 107.3 ?
C64D C63D C62D . . 109.9(10) ?
C64D C63D H63G . . 109.7 ?
C62D C63D H63G . . 109.7 ?
C64D C63D H63H . . 109.7 ?
C62D C63D H63H . . 109.7 ?
H63G C63D H63H . . 108.2 ?
C63D C64D C65D . . 114.5(10) ?
C63D C64D H64G . . 108.6 ?
C65D C64D H64G . . 108.6 ?
C63D C64D H64H . . 108.6 ?
C65D C64D H64H . . 108.6 ?
H64G C64D H64H . . 107.6 ?
C64D C65D H65J . . 109.5 ?
C64D C65D H65K . . 109.5 ?
H65J C65D H65K . . 109.5 ?
C64D C65D H65L . . 109.5 ?
H65J C65D H65L . . 109.5 ?
H65K C65D H65L . . 109.5 ?
C67D C66D N7D . . 117.6(10) ?
C67D C66D H66G . . 107.9 ?
N7D C66D H66G . . 107.9 ?
C67D C66D H66H . . 107.9 ?
N7D C66D H66H . . 107.9 ?
H66G C66D H66H . . 107.2 ?
C66D C67D C68D . . 111.3(10) ?
C66D C67D H67G . . 109.4 ?
C68D C67D H67G . . 109.4 ?
C66D C67D H67H . . 109.4 ?
C68D C67D H67H . . 109.4 ?
H67G C67D H67H . . 108.0 ?
C69D C68D C67D . . 111.2(14) ?
C69D C68D H68G . . 109.4 ?
C67D C68D H68G . . 109.4 ?
C69D C68D H68H . . 109.4 ?
C67D C68D H68H . . 109.4 ?
H68G C68D H68H . . 108.0 ?
C68D C69D H69J . . 109.5 ?
C68D C69D H69K . . 109.5 ?
H69J C69D H69K . . 109.5 ?
C68D C69D H69L . . 109.5 ?
H69J C69D H69L . . 109.5 ?
H69K C69D H69L . . 109.5 ?
N1S C1S C2S . . 177.0(6) ?
C1S C2S H2SA . . 109.5 ?
C1S C2S H2SB . . 109.5 ?
H2SA C2S H2SB . . 109.5 ?
C1S C2S H2SC . . 109.5 ?
H2SA C2S H2SC . . 109.5 ?
H2SB C2S H2SC . . 109.5 ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
