# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_alpesh_02march15_a
_database_code_depnum_ccdc_archive 'CCDC 2286389'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2023-08-03 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.5(C H2 Cl2), C57 H100 N10 O11'
_chemical_formula_sum            'C58.50 H103 Cl3 N10 O11'
_chemical_formula_weight         1228.85
_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'
Cl Cl 0.1484 0.1585 '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'

_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      monoclinic
_space_group_IT_number           14
_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                   18.8607(6)
_cell_length_b                   10.4771(3)
_cell_length_c                   36.3667(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.447(2)
_cell_angle_gamma                90
_cell_volume                     7186.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2292
_cell_measurement_temperature    154.56
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.5
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.953
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2652
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.198
_exptl_crystal_size_min          0.091
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            56738
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.120
_diffrn_ambient_temperature      154.56
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10025
_reflns_number_total             14103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         2.743
_refine_diff_density_min         -1.569
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         14103
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1191
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1856P)²+9.3375P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2733
_refine_ls_wR_factor_ref         0.3042
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Cl1E(0.5) Cl2E(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1D(H1DA,H1DB), C1E(H1EA,H1EB), C4(H4A,H4B), C6(H6A,H6B), C10(H10A,H10B),
 C11(H11A,H11B), C12(H12A,H12B), C16(H16A,H16B), C18(H18A,H18B), C22(H22A,H22B),
  C24(H24A,H24B), C52(H52A,H52B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,
 H55B), C56(H56A,H56B), C172(H17A,H17B), C173(H17C,H17D), C174(H17E,H17F),
 C175(H17G,H17H), C176(H17I,H17J), C232(H23A,H23B), C233(H23C,H23D), C234(H23E,
 H23F), C235(H23G,H23H), C236(H23I,H23J)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9),
 N10(H10)
3.c Idealised Me refined as rotating group:
 C2B(H2BA,H2BB,H2BC), C2C(H2CA,H2CB,H2CC), C2D(H2DA,H2DB,H2DC), C3B(H3BA,H3BB,
 H3BC), C4B(H4BA,H4BB,H4BC), C28(H28A,H28B,H28C), C81(H81A,H81B,H81C), C82(H82A,
 H82B,H82C), C141(H14A,H14B,H14C), C142(H14D,H14E,H14F), C201(H20A,H20B,H20C),
 C202(H20D,H20E,H20F), C261(H26A,H26B,H26C), C262(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Cl1D Cl 0.81461(10) -0.12938(17) 0.42265(8) 0.1186(9) Uani 1 1 d . . . . .
Cl2D Cl 0.95834(10) -0.1306(2) 0.44777(7) 0.1051(7) Uani 1 1 d . . . . .
C1D C 0.8978(5) -0.0736(8) 0.41743(17) 0.119(3) Uani 1 1 d . . . . .
H1DA H 0.896621 0.020594 0.419542 0.143 Uiso 1 1 calc R U . . .
H1DB H 0.913681 -0.094609 0.392273 0.143 Uiso 1 1 calc R U . . .
Cl1E Cl 0.64649(18) 0.8180(4) 0.54341(12) 0.1014(12) Uani 0.5 1 d . . P . .
Cl2E Cl 0.74339(19) 0.8698(3) 0.60057(11) 0.0876(10) Uani 0.5 1 d . . P . .
C1E C 0.7056(7) 0.7753(12) 0.5714(5) 0.099(5) Uani 0.5 1 d . . P . .
H1EA H 0.744054 0.737470 0.556605 0.119 Uiso 0.5 1 calc R U P . .
H1EB H 0.685035 0.704653 0.585946 0.119 Uiso 0.5 1 calc R U P . .
O1 O 0.83896(14) 0.3790(3) 0.73099(7) 0.0471(8) Uani 1 1 d . . . . .
O2 O 0.79479(12) 0.3244(2) 0.67495(6) 0.0294(6) Uani 1 1 d . . . . .
O3 O 0.88042(13) 0.1804(3) 0.60250(6) 0.0318(6) Uani 1 1 d . . . . .
O4 O 0.79515(13) 0.4885(3) 0.55003(6) 0.0312(6) Uani 1 1 d . . . . .
O5 O 0.66835(16) 0.2674(3) 0.52144(7) 0.0521(9) Uani 1 1 d . . . . .
O6 O 0.84106(13) 0.2336(3) 0.43730(6) 0.0341(6) Uani 1 1 d . . . . .
O7 O 0.71330(13) 0.4398(3) 0.39283(6) 0.0338(6) Uani 1 1 d . . . . .
O8 O 0.66311(12) 0.0744(3) 0.34262(6) 0.0300(6) Uani 1 1 d . . . . .
O9 O 0.74993(12) 0.2281(2) 0.27196(6) 0.0277(5) Uani 1 1 d . . . . .
O10 O 0.50631(14) 0.2859(3) 0.25070(7) 0.0392(7) Uani 1 1 d . . . . .
O11 O 0.55942(16) 0.0834(3) 0.18495(7) 0.0425(7) Uani 1 1 d . . . . .
N1 N 0.89673(15) 0.2387(3) 0.69742(8) 0.0291(7) Uani 1 1 d . . . . .
H1 H 0.928315 0.241720 0.715343 0.035 Uiso 1 1 calc R U . . .
N2 N 0.95062(14) 0.3289(3) 0.62957(7) 0.0245(6) Uani 1 1 d . . . . .
H2 H 0.971004 0.354565 0.650123 0.029 Uiso 1 1 calc R U . . .
N3 N 0.75694(14) 0.3854(3) 0.60037(7) 0.0269(6) Uani 1 1 d . . . . .
H3 H 0.767599 0.364020 0.623153 0.032 Uiso 1 1 calc R U . . .
N4 N 0.7632(2) 0.1795(4) 0.54940(8) 0.0434(9) Uani 1 1 d . . . . .
H4 H 0.790278 0.180255 0.569196 0.052 Uiso 1 1 calc R U . . .
N5 N 0.80582(15) 0.3870(3) 0.47677(7) 0.0274(6) Uani 1 1 d . . . . .
H5 H 0.800515 0.405575 0.500183 0.033 Uiso 1 1 calc R U . . .
N6 N 0.67415(15) 0.3270(3) 0.44149(7) 0.0280(6) Uani 1 1 d . . . . .
H6 H 0.682913 0.302961 0.464262 0.034 Uiso 1 1 calc R U . . .
N7 N 0.75749(14) 0.1735(3) 0.36809(7) 0.0232(6) Uani 1 1 d . . . . .
H7 H 0.775728 0.206046 0.388362 0.028 Uiso 1 1 calc R U . . .
N8 N 0.70841(14) 0.3599(3) 0.31602(7) 0.0252(6) Uani 1 1 d . . . . .
H8 H 0.706006 0.374752 0.339794 0.030 Uiso 1 1 calc R U . . .
N9 N 0.58359(14) 0.1523(3) 0.27842(7) 0.0246(6) Uani 1 1 d . . . . .
H9 H 0.612764 0.141014 0.297138 0.030 Uiso 1 1 calc R U . . .
N10 N 0.65632(17) 0.1744(3) 0.21013(8) 0.0358(7) Uani 1 1 d . . . . .
H10 H 0.679099 0.194233 0.230546 0.043 Uiso 1 1 calc R U . . .
C1 C 0.83953(18) 0.3145(4) 0.69923(9) 0.0292(8) Uani 1 1 d . . . . .
C1B C 0.7889(2) 0.4865(5) 0.73623(12) 0.0490(11) Uani 1 1 d . . . . .
C2 C 0.90842(17) 0.1513(3) 0.66669(9) 0.0253(7) Uani 1 1 d . . . . .
C2B C 0.8106(3) 0.5346(8) 0.77471(16) 0.092(3) Uani 1 1 d . . . . .
H2BA H 0.781096 0.608037 0.781330 0.138 Uiso 1 1 calc R U . . .
H2BB H 0.860523 0.560250 0.774570 0.138 Uiso 1 1 calc R U . . .
H2BC H 0.803831 0.466199 0.792721 0.138 Uiso 1 1 calc R U . . .
C2C C 0.8506(2) 0.0487(4) 0.66490(10) 0.0333(8) Uani 1 1 d . . . . .
H2CA H 0.804162 0.089575 0.662104 0.050 Uiso 1 1 calc R U . . .
H2CB H 0.851592 -0.001660 0.687605 0.050 Uiso 1 1 calc R U . . .
H2CC H 0.859149 -0.007453 0.643837 0.050 Uiso 1 1 calc R U . . .
C2D C 0.98108(19) 0.0883(4) 0.67282(10) 0.0340(8) Uani 1 1 d . . . . .
H2DA H 0.991924 0.032800 0.651907 0.051 Uiso 1 1 calc R U . . .
H2DB H 0.980113 0.037324 0.695417 0.051 Uiso 1 1 calc R U . . .
H2DC H 1.017579 0.154441 0.675062 0.051 Uiso 1 1 calc R U . . .
C3 C 0.91052(16) 0.2231(3) 0.62993(9) 0.0237(7) Uani 1 1 d . . . . .
C3B C 0.7137(2) 0.4392(5) 0.73683(13) 0.0489(11) Uani 1 1 d . . . . .
H3BA H 0.682067 0.509319 0.743665 0.073 Uiso 1 1 calc R U . . .
H3BB H 0.709617 0.370025 0.754818 0.073 Uiso 1 1 calc R U . . .
H3BC H 0.700475 0.407418 0.712379 0.073 Uiso 1 1 calc R U . . .
C4 C 0.96135(18) 0.4027(3) 0.59598(9) 0.0261(7) Uani 1 1 d . . . . .
H4A H 0.938977 0.356605 0.575148 0.031 Uiso 1 1 calc R U . . .
H4B H 1.012840 0.407852 0.591115 0.031 Uiso 1 1 calc R U . . .
C4B C 0.8012(4) 0.5852(5) 0.70780(19) 0.094(2) Uani 1 1 d . . . . .
H4BA H 0.787018 0.551943 0.683659 0.141 Uiso 1 1 calc R U . . .
H4BB H 0.851679 0.607637 0.707470 0.141 Uiso 1 1 calc R U . . .
H4BC H 0.773185 0.661367 0.713456 0.141 Uiso 1 1 calc R U . . .
C6 C 0.85247(16) 0.5343(3) 0.60802(8) 0.0229(7) Uani 1 1 d . . . . .
H6A H 0.849310 0.494686 0.632672 0.027 Uiso 1 1 calc R U . . .
H6B H 0.836167 0.623682 0.610496 0.027 Uiso 1 1 calc R U . . .
C7 C 0.80050(16) 0.4658(3) 0.58298(9) 0.0242(7) Uani 1 1 d . . . . .
C8 C 0.69255(19) 0.3307(5) 0.58384(10) 0.0400(10) Uani 1 1 d . . . . .
C9 C 0.7087(2) 0.2584(4) 0.54826(10) 0.0397(10) Uani 1 1 d . . . . .
C10 C 0.7814(3) 0.0908(5) 0.51990(12) 0.0544(13) Uani 1 1 d . . . . .
H10A H 0.753445 0.112747 0.497627 0.065 Uiso 1 1 calc R U . . .
H10B H 0.768023 0.003195 0.527377 0.065 Uiso 1 1 calc R U . . .
C11 C 0.8577(3) 0.0929(5) 0.51077(12) 0.0555(13) Uani 1 1 d . . . . .
H11A H 0.866343 0.032082 0.490444 0.067 Uiso 1 1 calc R U . . .
H11B H 0.885333 0.063339 0.532416 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8842(2) 0.2233(5) 0.49957(10) 0.0408(10) Uani 1 1 d . . . . .
H12A H 0.934360 0.216105 0.491984 0.049 Uiso 1 1 calc R U . . .
H12B H 0.882442 0.280931 0.521110 0.049 Uiso 1 1 calc R U . . .
C13 C 0.84159(17) 0.2816(4) 0.46840(9) 0.0284(8) Uani 1 1 d . . . . .
C14 C 0.77473(18) 0.4739(4) 0.44964(9) 0.0287(8) Uani 1 1 d . . . . .
C15 C 0.71823(17) 0.4085(3) 0.42534(9) 0.0262(7) Uani 1 1 d . . . . .
C16 C 0.61155(18) 0.2763(4) 0.42247(10) 0.0325(8) Uani 1 1 d . . . . .
H16A H 0.612211 0.306994 0.396722 0.039 Uiso 1 1 calc R U . . .
H16B H 0.568847 0.312620 0.434181 0.039 Uiso 1 1 calc R U . . .
C18 C 0.67371(17) 0.0705(4) 0.40853(9) 0.0268(7) Uani 1 1 d . . . . .
H18A H 0.712081 0.093596 0.426027 0.032 Uiso 1 1 calc R U . . .
H18B H 0.668128 -0.023428 0.409455 0.032 Uiso 1 1 calc R U . . .
C19 C 0.69704(17) 0.1068(3) 0.37029(8) 0.0243(7) Uani 1 1 d . . . . .
C20 C 0.79472(17) 0.1946(4) 0.33308(8) 0.0260(7) Uani 1 1 d . . . . .
C21 C 0.74699(16) 0.2615(3) 0.30437(8) 0.0233(7) Uani 1 1 d . . . . .
C22 C 0.67010(17) 0.4439(3) 0.29087(9) 0.0261(7) Uani 1 1 d . . . . .
H22A H 0.669340 0.403930 0.266210 0.031 Uiso 1 1 calc R U . . .
H22B H 0.696638 0.525110 0.288866 0.031 Uiso 1 1 calc R U . . .
C24 C 0.55241(18) 0.3493(3) 0.30935(9) 0.0266(7) Uani 1 1 d . . . . .
H24A H 0.576784 0.303260 0.329580 0.032 Uiso 1 1 calc R U . . .
H24B H 0.504288 0.371409 0.317975 0.032 Uiso 1 1 calc R U . . .
C25 C 0.54532(17) 0.2603(3) 0.27703(9) 0.0268(7) Uani 1 1 d . . . . .
C26 C 0.57914(19) 0.0522(4) 0.25021(9) 0.0295(8) Uani 1 1 d . . . . .
C27 C 0.59634(19) 0.1064(4) 0.21204(10) 0.0323(8) Uani 1 1 d . . . . .
C28 C 0.6844(3) 0.2156(5) 0.17538(11) 0.0487(11) Uani 1 1 d . . . . .
H28A H 0.695572 0.140911 0.160301 0.073 Uiso 1 1 calc R U . . .
H28B H 0.727566 0.265712 0.179625 0.073 Uiso 1 1 calc R U . . .
H28C H 0.649095 0.268418 0.162583 0.073 Uiso 1 1 calc R U . . .
C51 C 0.93132(16) 0.5376(3) 0.59732(9) 0.0252(7) Uani 1 1 d . . . . .
C52 C 0.94479(19) 0.6009(4) 0.55989(10) 0.0328(8) Uani 1 1 d . . . . .
H52A H 0.995536 0.591307 0.553699 0.039 Uiso 1 1 calc R U . . .
H52B H 0.916709 0.555855 0.540788 0.039 Uiso 1 1 calc R U . . .
C53 C 0.9257(2) 0.7410(4) 0.55917(12) 0.0431(10) Uani 1 1 d . . . . .
H53A H 0.873906 0.750453 0.562322 0.052 Uiso 1 1 calc R U . . .
H53B H 0.938314 0.777320 0.534956 0.052 Uiso 1 1 calc R U . . .
C54 C 0.9643(2) 0.8152(4) 0.58952(14) 0.0507(11) Uani 1 1 d . . . . .
H54A H 1.015759 0.816697 0.584310 0.061 Uiso 1 1 calc R U . . .
H54B H 0.947100 0.904472 0.589726 0.061 Uiso 1 1 calc R U . . .
C55 C 0.9524(2) 0.7558(4) 0.62682(13) 0.0416(10) Uani 1 1 d . . . . .
H55A H 0.902074 0.766523 0.633711 0.050 Uiso 1 1 calc R U . . .
H55B H 0.981896 0.800597 0.645390 0.050 Uiso 1 1 calc R U . . .
C56 C 0.97096(18) 0.6145(3) 0.62699(10) 0.0305(8) Uani 1 1 d . . . . .
H56A H 0.959717 0.578491 0.651426 0.037 Uiso 1 1 calc R U . . .
H56B H 1.022616 0.605030 0.623205 0.037 Uiso 1 1 calc R U . . .
C81 C 0.6636(2) 0.2358(6) 0.61171(11) 0.0588(15) Uani 1 1 d . . . . .
H81A H 0.619543 0.198278 0.602157 0.088 Uiso 1 1 calc R U . . .
H81B H 0.654020 0.279995 0.634893 0.088 Uiso 1 1 calc R U . . .
H81C H 0.698540 0.168106 0.615986 0.088 Uiso 1 1 calc R U . . .
C82 C 0.6388(2) 0.4359(6) 0.57624(14) 0.0627(15) Uani 1 1 d . . . . .
H82A H 0.658452 0.496229 0.558409 0.094 Uiso 1 1 calc R U . . .
H82B H 0.628299 0.480918 0.599183 0.094 Uiso 1 1 calc R U . . .
H82C H 0.595171 0.398419 0.566240 0.094 Uiso 1 1 calc R U . . .
C141 C 0.7364(2) 0.5803(4) 0.47043(10) 0.0374(9) Uani 1 1 d . . . . .
H14A H 0.712227 0.636495 0.452801 0.056 Uiso 1 1 calc R U . . .
H14B H 0.770906 0.629812 0.484767 0.056 Uiso 1 1 calc R U . . .
H14C H 0.701412 0.542606 0.487012 0.056 Uiso 1 1 calc R U . . .
C142 C 0.8335(2) 0.5296(4) 0.42593(11) 0.0394(9) Uani 1 1 d . . . . .
H14D H 0.857839 0.460361 0.413002 0.059 Uiso 1 1 calc R U . . .
H14E H 0.867562 0.575203 0.441614 0.059 Uiso 1 1 calc R U . . .
H14F H 0.812934 0.588858 0.407951 0.059 Uiso 1 1 calc R U . . .
C171 C 0.60416(18) 0.1320(4) 0.42194(9) 0.0296(8) Uani 1 1 d . . . . .
C172 C 0.54001(19) 0.1002(4) 0.39697(10) 0.0365(9) Uani 1 1 d . . . . .
H17A H 0.498719 0.150763 0.405206 0.044 Uiso 1 1 calc R U . . .
H17B H 0.550951 0.126710 0.371507 0.044 Uiso 1 1 calc R U . . .
C173 C 0.5199(2) -0.0399(5) 0.39682(11) 0.0509(12) Uani 1 1 d . . . . .
H17C H 0.559199 -0.090799 0.386428 0.061 Uiso 1 1 calc R U . . .
H17D H 0.477448 -0.052779 0.381073 0.061 Uiso 1 1 calc R U . . .
C174 C 0.5044(3) -0.0858(6) 0.43592(12) 0.0614(15) Uani 1 1 d . . . . .
H17E H 0.461578 -0.041984 0.445184 0.074 Uiso 1 1 calc R U . . .
H17F H 0.494769 -0.178654 0.435585 0.074 Uiso 1 1 calc R U . . .
C175 C 0.5668(3) -0.0584(5) 0.46154(11) 0.0508(12) Uani 1 1 d . . . . .
H17G H 0.554100 -0.083011 0.486930 0.061 Uiso 1 1 calc R U . . .
H17H H 0.607888 -0.110886 0.454043 0.061 Uiso 1 1 calc R U . . .
C176 C 0.5876(2) 0.0818(4) 0.46091(9) 0.0374(9) Uani 1 1 d . . . . .
H17I H 0.629887 0.094159 0.476821 0.045 Uiso 1 1 calc R U . . .
H17J H 0.548485 0.132964 0.471350 0.045 Uiso 1 1 calc R U . . .
C201 C 0.8210(2) 0.0687(4) 0.31793(10) 0.0357(9) Uani 1 1 d . . . . .
H20A H 0.780535 0.012073 0.313268 0.054 Uiso 1 1 calc R U . . .
H20B H 0.853154 0.028696 0.335814 0.054 Uiso 1 1 calc R U . . .
H20C H 0.846283 0.083749 0.294894 0.054 Uiso 1 1 calc R U . . .
C202 C 0.85670(18) 0.2844(4) 0.34180(10) 0.0361(9) Uani 1 1 d . . . . .
H20D H 0.882726 0.302796 0.319196 0.054 Uiso 1 1 calc R U . . .
H20E H 0.888586 0.243690 0.359683 0.054 Uiso 1 1 calc R U . . .
H20F H 0.838422 0.364204 0.352117 0.054 Uiso 1 1 calc R U . . .
C231 C 0.59322(17) 0.4747(3) 0.30187(8) 0.0247(7) Uani 1 1 d . . . . .
C232 C 0.56133(18) 0.5544(4) 0.27049(9) 0.0296(8) Uani 1 1 d . . . . .
H23A H 0.593737 0.626160 0.265082 0.036 Uiso 1 1 calc R U . . .
H23B H 0.558073 0.500599 0.248158 0.036 Uiso 1 1 calc R U . . .
C233 C 0.4884(2) 0.6077(4) 0.27881(11) 0.0401(9) Uani 1 1 d . . . . .
H23C H 0.472142 0.661532 0.258020 0.048 Uiso 1 1 calc R U . . .
H23D H 0.454302 0.536447 0.281543 0.048 Uiso 1 1 calc R U . . .
C234 C 0.4897(3) 0.6863(5) 0.31369(12) 0.0500(11) Uani 1 1 d . . . . .
H23E H 0.440927 0.714853 0.319397 0.060 Uiso 1 1 calc R U . . .
H23F H 0.519223 0.763201 0.309876 0.060 Uiso 1 1 calc R U . . .
C235 C 0.5192(2) 0.6102(4) 0.34606(10) 0.0393(9) Uani 1 1 d . . . . .
H23G H 0.486654 0.538982 0.351845 0.047 Uiso 1 1 calc R U . . .
H23H H 0.522708 0.665910 0.367980 0.047 Uiso 1 1 calc R U . . .
C236 C 0.5924(2) 0.5570(4) 0.33704(9) 0.0314(8) Uani 1 1 d . . . . .
H23I H 0.609327 0.504665 0.357998 0.038 Uiso 1 1 calc R U . . .
H23J H 0.625833 0.628975 0.334035 0.038 Uiso 1 1 calc R U . . .
C261 C 0.6354(2) -0.0467(4) 0.26020(10) 0.0347(8) Uani 1 1 d . . . . .
H26A H 0.682049 -0.005653 0.261097 0.052 Uiso 1 1 calc R U . . .
H26B H 0.635501 -0.114424 0.241628 0.052 Uiso 1 1 calc R U . . .
H26C H 0.624709 -0.083460 0.284311 0.052 Uiso 1 1 calc R U . . .
C262 C 0.5059(2) -0.0094(4) 0.24983(12) 0.0408(9) Uani 1 1 d . . . . .
H26D H 0.495519 -0.043256 0.274323 0.061 Uiso 1 1 calc R U . . .
H26E H 0.504998 -0.079100 0.231868 0.061 Uiso 1 1 calc R U . . .
H26F H 0.470252 0.054576 0.243070 0.061 Uiso 1 1 calc R U . . .


_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
Cl1D C1D 1.686(8) . ?
Cl2D C1D 1.691(9) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
Cl1E C1E 1.569(14) . ?
Cl2E C1E 1.613(16) . ?
C1E H1EA 0.9900 . ?
C1E H1EB 0.9900 . ?
O1 C1 1.338(4) . ?
O1 C1B 1.483(5) . ?
O2 C1 1.221(4) . ?
O3 C3 1.228(4) . ?
O4 C7 1.225(4) . ?
O5 C9 1.235(5) . ?
O6 C13 1.238(4) . ?
O7 C15 1.229(4) . ?
O8 C19 1.236(4) . ?
O9 C21 1.231(4) . ?
O10 C25 1.233(4) . ?
O11 C27 1.226(4) . ?
N1 H1 0.8800 . ?
N1 C1 1.342(5) . ?
N1 C2 1.464(4) . ?
N2 H2 0.8800 . ?
N2 C3 1.342(4) . ?
N2 C4 1.461(4) . ?
N3 H3 0.8800 . ?
N3 C7 1.339(4) . ?
N3 C8 1.468(4) . ?
N4 H4 0.8800 . ?
N4 C9 1.319(6) . ?
N4 C10 1.463(6) . ?
N5 H5 0.8800 . ?
N5 C13 1.330(5) . ?
N5 C14 1.462(5) . ?
N6 H6 0.8800 . ?
N6 C15 1.331(5) . ?
N6 C16 1.464(4) . ?
N7 H7 0.8800 . ?
N7 C19 1.340(4) . ?
N7 C20 1.476(4) . ?
N8 H8 0.8800 . ?
N8 C21 1.333(5) . ?
N8 C22 1.457(4) . ?
N9 H9 0.8800 . ?
N9 C25 1.342(5) . ?
N9 C26 1.470(4) . ?
N10 H10 0.8800 . ?
N10 C27 1.339(5) . ?
N10 C28 1.440(5) . ?
C1B C2B 1.539(6) . ?
C1B C3B 1.502(6) . ?
C1B C4B 1.482(8) . ?
C2 C2C 1.532(5) . ?
C2 C2D 1.536(5) . ?
C2 C3 1.535(5) . ?
C2B H2BA 0.9800 . ?
C2B H2BB 0.9800 . ?
C2B H2BC 0.9800 . ?
C2C H2CA 0.9800 . ?
C2C H2CB 0.9800 . ?
C2C H2CC 0.9800 . ?
C2D H2DA 0.9800 . ?
C2D H2DB 0.9800 . ?
C2D H2DC 0.9800 . ?
C3B H3BA 0.9800 . ?
C3B H3BB 0.9800 . ?
C3B H3BC 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C51 1.523(5) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.514(4) . ?
C6 C51 1.541(4) . ?
C8 C9 1.532(6) . ?
C8 C81 1.524(6) . ?
C8 C82 1.521(7) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.480(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.512(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.514(5) . ?
C14 C15 1.540(4) . ?
C14 C141 1.532(5) . ?
C14 C142 1.526(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C171 1.518(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.510(4) . ?
C18 C171 1.544(5) . ?
C20 C21 1.542(4) . ?
C20 C201 1.514(5) . ?
C20 C202 1.532(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C231 1.541(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.506(5) . ?
C24 C231 1.548(5) . ?
C26 C27 1.537(5) . ?
C26 C261 1.524(5) . ?
C26 C262 1.524(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C51 C52 1.537(5) . ?
C51 C56 1.536(5) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.511(6) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.530(6) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.511(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.521(5) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C141 H14A 0.9800 . ?
C141 H14B 0.9800 . ?
C141 H14C 0.9800 . ?
C142 H14D 0.9800 . ?
C142 H14E 0.9800 . ?
C142 H14F 0.9800 . ?
C171 C172 1.543(5) . ?
C171 C176 1.546(5) . ?
C172 H17A 0.9900 . ?
C172 H17B 0.9900 . ?
C172 C173 1.517(6) . ?
C173 H17C 0.9900 . ?
C173 H17D 0.9900 . ?
C173 C174 1.531(6) . ?
C174 H17E 0.9900 . ?
C174 H17F 0.9900 . ?
C174 C175 1.523(6) . ?
C175 H17G 0.9900 . ?
C175 H17H 0.9900 . ?
C175 C176 1.521(6) . ?
C176 H17I 0.9900 . ?
C176 H17J 0.9900 . ?
C201 H20A 0.9800 . ?
C201 H20B 0.9800 . ?
C201 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C202 H20F 0.9800 . ?
C231 C232 1.533(5) . ?
C231 C236 1.543(5) . ?
C232 H23A 0.9900 . ?
C232 H23B 0.9900 . ?
C232 C233 1.518(5) . ?
C233 H23C 0.9900 . ?
C233 H23D 0.9900 . ?
C233 C234 1.513(6) . ?
C234 H23E 0.9900 . ?
C234 H23F 0.9900 . ?
C234 C235 1.524(6) . ?
C235 H23G 0.9900 . ?
C235 H23H 0.9900 . ?
C235 C236 1.526(5) . ?
C236 H23I 0.9900 . ?
C236 H23J 0.9900 . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C262 H26D 0.9800 . ?
C262 H26E 0.9800 . ?
C262 H26F 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
Cl1D C1D Cl2D 115.4(4) . . ?
Cl1D C1D H1DA 108.4 . . ?
Cl1D C1D H1DB 108.4 . . ?
Cl2D C1D H1DA 108.4 . . ?
Cl2D C1D H1DB 108.4 . . ?
H1DA C1D H1DB 107.5 . . ?
Cl1E C1E Cl2E 124.1(8) . . ?
Cl1E C1E H1EA 106.3 . . ?
Cl1E C1E H1EB 106.3 . . ?
Cl2E C1E H1EA 106.3 . . ?
Cl2E C1E H1EB 106.3 . . ?
H1EA C1E H1EB 106.4 . . ?
C1 O1 C1B 120.2(3) . . ?
C1 N1 H1 118.9 . . ?
C1 N1 C2 122.3(3) . . ?
C2 N1 H1 118.9 . . ?
C3 N2 H2 119.1 . . ?
C3 N2 C4 121.8(3) . . ?
C4 N2 H2 119.1 . . ?
C7 N3 H3 117.9 . . ?
C7 N3 C8 124.1(3) . . ?
C8 N3 H3 117.9 . . ?
C9 N4 H4 117.9 . . ?
C9 N4 C10 124.2(4) . . ?
C10 N4 H4 117.9 . . ?
C13 N5 H5 117.8 . . ?
C13 N5 C14 124.3(3) . . ?
C14 N5 H5 117.8 . . ?
C15 N6 H6 119.1 . . ?
C15 N6 C16 121.9(3) . . ?
C16 N6 H6 119.1 . . ?
C19 N7 H7 118.6 . . ?
C19 N7 C20 122.7(3) . . ?
C20 N7 H7 118.6 . . ?
C21 N8 H8 118.8 . . ?
C21 N8 C22 122.5(3) . . ?
C22 N8 H8 118.8 . . ?
C25 N9 H9 118.4 . . ?
C25 N9 C26 123.2(3) . . ?
C26 N9 H9 118.4 . . ?
C27 N10 H10 119.3 . . ?
C27 N10 C28 121.5(3) . . ?
C28 N10 H10 119.3 . . ?
O1 C1 N1 110.6(3) . . ?
O2 C1 O1 124.8(3) . . ?
O2 C1 N1 124.5(3) . . ?
O1 C1B C2B 101.6(4) . . ?
O1 C1B C3B 110.7(4) . . ?
O1 C1B C4B 109.7(4) . . ?
C3B C1B C2B 109.8(4) . . ?
C4B C1B C2B 111.3(5) . . ?
C4B C1B C3B 113.2(5) . . ?
N1 C2 C2C 111.1(3) . . ?
N1 C2 C2D 107.3(3) . . ?
N1 C2 C3 111.3(3) . . ?
C2C C2 C2D 109.8(3) . . ?
C2C C2 C3 109.3(3) . . ?
C3 C2 C2D 108.0(3) . . ?
C1B C2B H2BA 109.5 . . ?
C1B C2B H2BB 109.5 . . ?
C1B C2B H2BC 109.5 . . ?
H2BA C2B H2BB 109.5 . . ?
H2BA C2B H2BC 109.5 . . ?
H2BB C2B H2BC 109.5 . . ?
C2 C2C H2CA 109.5 . . ?
C2 C2C H2CB 109.5 . . ?
C2 C2C H2CC 109.5 . . ?
H2CA C2C H2CB 109.5 . . ?
H2CA C2C H2CC 109.5 . . ?
H2CB C2C H2CC 109.5 . . ?
C2 C2D H2DA 109.5 . . ?
C2 C2D H2DB 109.5 . . ?
C2 C2D H2DC 109.5 . . ?
H2DA C2D H2DB 109.5 . . ?
H2DA C2D H2DC 109.5 . . ?
H2DB C2D H2DC 109.5 . . ?
O3 C3 N2 123.4(3) . . ?
O3 C3 C2 120.9(3) . . ?
N2 C3 C2 115.6(3) . . ?
C1B C3B H3BA 109.5 . . ?
C1B C3B H3BB 109.5 . . ?
C1B C3B H3BC 109.5 . . ?
H3BA C3B H3BB 109.5 . . ?
H3BA C3B H3BC 109.5 . . ?
H3BB C3B H3BC 109.5 . . ?
N2 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
N2 C4 C51 114.2(3) . . ?
H4A C4 H4B 107.6 . . ?
C51 C4 H4A 108.7 . . ?
C51 C4 H4B 108.7 . . ?
C1B C4B H4BA 109.5 . . ?
C1B C4B H4BB 109.5 . . ?
C1B C4B H4BC 109.5 . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
H6A C6 H6B 107.1 . . ?
C7 C6 H6A 107.6 . . ?
C7 C6 H6B 107.6 . . ?
C7 C6 C51 118.7(3) . . ?
C51 C6 H6A 107.6 . . ?
C51 C6 H6B 107.6 . . ?
O4 C7 N3 122.6(3) . . ?
O4 C7 C6 123.0(3) . . ?
N3 C7 C6 114.2(3) . . ?
N3 C8 C9 111.7(3) . . ?
N3 C8 C81 106.4(3) . . ?
N3 C8 C82 109.8(4) . . ?
C81 C8 C9 108.3(4) . . ?
C82 C8 C9 110.0(3) . . ?
C82 C8 C81 110.6(4) . . ?
O5 C9 N4 123.2(4) . . ?
O5 C9 C8 120.3(4) . . ?
N4 C9 C8 116.3(3) . . ?
N4 C10 H10A 109.0 . . ?
N4 C10 H10B 109.0 . . ?
N4 C10 C11 112.9(4) . . ?
H10A C10 H10B 107.8 . . ?
C11 C10 H10A 109.0 . . ?
C11 C10 H10B 109.0 . . ?
C10 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
C10 C11 C12 113.5(4) . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 H11A 108.9 . . ?
C12 C11 H11B 108.9 . . ?
C11 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
C11 C12 C13 113.1(3) . . ?
H12A C12 H12B 107.8 . . ?
C13 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
O6 C13 N5 123.1(3) . . ?
O6 C13 C12 121.4(3) . . ?
N5 C13 C12 115.5(3) . . ?
N5 C14 C15 112.5(3) . . ?
N5 C14 C141 108.0(3) . . ?
N5 C14 C142 109.3(3) . . ?
C141 C14 C15 106.2(3) . . ?
C142 C14 C15 110.4(3) . . ?
C142 C14 C141 110.4(3) . . ?
O7 C15 N6 123.5(3) . . ?
O7 C15 C14 118.7(3) . . ?
N6 C15 C14 117.6(3) . . ?
N6 C16 H16A 108.2 . . ?
N6 C16 H16B 108.2 . . ?
N6 C16 C171 116.2(3) . . ?
H16A C16 H16B 107.4 . . ?
C171 C16 H16A 108.2 . . ?
C171 C16 H16B 108.2 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C19 C18 C171 116.1(3) . . ?
C171 C18 H18A 108.3 . . ?
C171 C18 H18B 108.3 . . ?
O8 C19 N7 122.0(3) . . ?
O8 C19 C18 121.9(3) . . ?
N7 C19 C18 116.1(3) . . ?
N7 C20 C21 111.9(3) . . ?
N7 C20 C201 110.0(3) . . ?
N7 C20 C202 106.3(3) . . ?
C201 C20 C21 109.9(3) . . ?
C201 C20 C202 111.1(3) . . ?
C202 C20 C21 107.5(3) . . ?
O9 C21 N8 123.5(3) . . ?
O9 C21 C20 119.3(3) . . ?
N8 C21 C20 117.0(3) . . ?
N8 C22 H22A 108.5 . . ?
N8 C22 H22B 108.5 . . ?
N8 C22 C231 115.3(3) . . ?
H22A C22 H22B 107.5 . . ?
C231 C22 H22A 108.5 . . ?
C231 C22 H22B 108.5 . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C25 C24 C231 115.5(3) . . ?
C231 C24 H24A 108.4 . . ?
C231 C24 H24B 108.4 . . ?
O10 C25 N9 122.0(3) . . ?
O10 C25 C24 121.4(3) . . ?
N9 C25 C24 116.6(3) . . ?
N9 C26 C27 110.8(3) . . ?
N9 C26 C261 106.4(3) . . ?
N9 C26 C262 110.8(3) . . ?
C261 C26 C27 108.4(3) . . ?
C262 C26 C27 110.3(3) . . ?
C262 C26 C261 110.1(3) . . ?
O11 C27 N10 122.5(4) . . ?
O11 C27 C26 122.0(4) . . ?
N10 C27 C26 115.3(3) . . ?
N10 C28 H28A 109.5 . . ?
N10 C28 H28B 109.5 . . ?
N10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 C51 C6 110.3(3) . . ?
C4 C51 C52 107.9(3) . . ?
C4 C51 C56 109.3(3) . . ?
C52 C51 C6 113.6(3) . . ?
C56 C51 C6 107.4(3) . . ?
C56 C51 C52 108.2(3) . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 C51 113.2(3) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 H53A 109.3 . . ?
C52 C53 H53B 109.3 . . ?
C52 C53 C54 111.7(3) . . ?
H53A C53 H53B 107.9 . . ?
C54 C53 H53A 109.3 . . ?
C54 C53 H53B 109.3 . . ?
C53 C54 H54A 109.3 . . ?
C53 C54 H54B 109.3 . . ?
H54A C54 H54B 108.0 . . ?
C55 C54 C53 111.4(3) . . ?
C55 C54 H54A 109.3 . . ?
C55 C54 H54B 109.3 . . ?
C54 C55 H55A 109.3 . . ?
C54 C55 H55B 109.3 . . ?
C54 C55 C56 111.6(4) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.3 . . ?
C56 C55 H55B 109.3 . . ?
C51 C56 H56A 108.9 . . ?
C51 C56 H56B 108.9 . . ?
C55 C56 C51 113.4(3) . . ?
C55 C56 H56A 108.9 . . ?
C55 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
C8 C81 H81A 109.5 . . ?
C8 C81 H81B 109.5 . . ?
C8 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C8 C82 H82A 109.5 . . ?
C8 C82 H82B 109.5 . . ?
C8 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C14 C141 H14A 109.5 . . ?
C14 C141 H14B 109.5 . . ?
C14 C141 H14C 109.5 . . ?
H14A C141 H14B 109.5 . . ?
H14A C141 H14C 109.5 . . ?
H14B C141 H14C 109.5 . . ?
C14 C142 H14D 109.5 . . ?
C14 C142 H14E 109.5 . . ?
C14 C142 H14F 109.5 . . ?
H14D C142 H14E 109.5 . . ?
H14D C142 H14F 109.5 . . ?
H14E C142 H14F 109.5 . . ?
C16 C171 C18 110.0(3) . . ?
C16 C171 C172 107.1(3) . . ?
C16 C171 C176 110.3(3) . . ?
C18 C171 C172 112.8(3) . . ?
C18 C171 C176 109.0(3) . . ?
C172 C171 C176 107.6(3) . . ?
C171 C172 H17A 108.8 . . ?
C171 C172 H17B 108.8 . . ?
H17A C172 H17B 107.7 . . ?
C173 C172 C171 113.9(4) . . ?
C173 C172 H17A 108.8 . . ?
C173 C172 H17B 108.8 . . ?
C172 C173 H17C 109.6 . . ?
C172 C173 H17D 109.6 . . ?
C172 C173 C174 110.5(4) . . ?
H17C C173 H17D 108.1 . . ?
C174 C173 H17C 109.6 . . ?
C174 C173 H17D 109.6 . . ?
C173 C174 H17E 109.5 . . ?
C173 C174 H17F 109.5 . . ?
H17E C174 H17F 108.0 . . ?
C175 C174 C173 110.9(3) . . ?
C175 C174 H17E 109.5 . . ?
C175 C174 H17F 109.5 . . ?
C174 C175 H17G 109.3 . . ?
C174 C175 H17H 109.3 . . ?
H17G C175 H17H 107.9 . . ?
C176 C175 C174 111.8(4) . . ?
C176 C175 H17G 109.3 . . ?
C176 C175 H17H 109.3 . . ?
C171 C176 H17I 108.9 . . ?
C171 C176 H17J 108.9 . . ?
C175 C176 C171 113.3(3) . . ?
C175 C176 H17I 108.9 . . ?
C175 C176 H17J 108.9 . . ?
H17I C176 H17J 107.7 . . ?
C20 C201 H20A 109.5 . . ?
C20 C201 H20B 109.5 . . ?
C20 C201 H20C 109.5 . . ?
H20A C201 H20B 109.5 . . ?
H20A C201 H20C 109.5 . . ?
H20B C201 H20C 109.5 . . ?
C20 C202 H20D 109.5 . . ?
C20 C202 H20E 109.5 . . ?
C20 C202 H20F 109.5 . . ?
H20D C202 H20E 109.5 . . ?
H20D C202 H20F 109.5 . . ?
H20E C202 H20F 109.5 . . ?
C22 C231 C24 109.8(3) . . ?
C22 C231 C236 110.4(3) . . ?
C232 C231 C22 106.6(3) . . ?
C232 C231 C24 113.6(3) . . ?
C232 C231 C236 107.8(3) . . ?
C236 C231 C24 108.7(3) . . ?
C231 C232 H23A 108.8 . . ?
C231 C232 H23B 108.8 . . ?
H23A C232 H23B 107.7 . . ?
C233 C232 C231 113.8(3) . . ?
C233 C232 H23A 108.8 . . ?
C233 C232 H23B 108.8 . . ?
C232 C233 H23C 109.4 . . ?
C232 C233 H23D 109.4 . . ?
H23C C233 H23D 108.0 . . ?
C234 C233 C232 111.0(3) . . ?
C234 C233 H23C 109.4 . . ?
C234 C233 H23D 109.4 . . ?
C233 C234 H23E 109.3 . . ?
C233 C234 H23F 109.3 . . ?
C233 C234 C235 111.5(4) . . ?
H23E C234 H23F 108.0 . . ?
C235 C234 H23E 109.3 . . ?
C235 C234 H23F 109.3 . . ?
C234 C235 H23G 109.5 . . ?
C234 C235 H23H 109.5 . . ?
C234 C235 C236 110.6(3) . . ?
H23G C235 H23H 108.1 . . ?
C236 C235 H23G 109.5 . . ?
C236 C235 H23H 109.5 . . ?
C231 C236 H23I 108.9 . . ?
C231 C236 H23J 108.9 . . ?
C235 C236 C231 113.4(3) . . ?
C235 C236 H23I 108.9 . . ?
C235 C236 H23J 108.9 . . ?
H23I C236 H23J 107.7 . . ?
C26 C261 H26A 109.5 . . ?
C26 C261 H26B 109.5 . . ?
C26 C261 H26C 109.5 . . ?
H26A C261 H26B 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C26 C262 H26D 109.5 . . ?
C26 C262 H26E 109.5 . . ?
C26 C262 H26F 109.5 . . ?
H26D C262 H26E 109.5 . . ?
H26D C262 H26F 109.5 . . ?
H26E C262 H26F 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
N1 C2 C3 O3 -137.6(3) . . . . ?
N1 C2 C3 N2 46.5(4) . . . . ?
N2 C4 C51 C6 -53.8(4) . . . . ?
N2 C4 C51 C52 -178.4(3) . . . . ?
N2 C4 C51 C56 64.2(4) . . . . ?
N3 C8 C9 O5 -139.4(4) . . . . ?
N3 C8 C9 N4 46.5(5) . . . . ?
N4 C10 C11 C12 -57.7(5) . . . . ?
N5 C14 C15 O7 -144.3(3) . . . . ?
N5 C14 C15 N6 40.1(4) . . . . ?
N6 C16 C171 C18 -50.7(4) . . . . ?
N6 C16 C171 C172 -173.7(3) . . . . ?
N6 C16 C171 C176 69.5(4) . . . . ?
N7 C20 C21 O9 -140.7(3) . . . . ?
N7 C20 C21 N8 44.2(4) . . . . ?
N8 C22 C231 C24 -52.1(4) . . . . ?
N8 C22 C231 C232 -175.6(3) . . . . ?
N8 C22 C231 C236 67.6(4) . . . . ?
N9 C26 C27 O11 -133.2(3) . . . . ?
N9 C26 C27 N10 50.4(4) . . . . ?
C1 O1 C1B C2B -176.6(4) . . . . ?
C1 O1 C1B C3B 66.8(5) . . . . ?
C1 O1 C1B C4B -58.7(6) . . . . ?
C1 N1 C2 C2C -63.9(4) . . . . ?
C1 N1 C2 C2D 176.1(3) . . . . ?
C1 N1 C2 C3 58.2(4) . . . . ?
C1B O1 C1 O2 -10.9(6) . . . . ?
C1B O1 C1 N1 168.2(3) . . . . ?
C2 N1 C1 O1 176.0(3) . . . . ?
C2 N1 C1 O2 -4.9(6) . . . . ?
C2C C2 C3 O3 -14.5(4) . . . . ?
C2C C2 C3 N2 169.6(3) . . . . ?
C2D C2 C3 O3 104.9(4) . . . . ?
C2D C2 C3 N2 -71.0(4) . . . . ?
C3 N2 C4 C51 116.0(3) . . . . ?
C4 N2 C3 O3 0.3(5) . . . . ?
C4 N2 C3 C2 176.1(3) . . . . ?
C4 C51 C52 C53 -172.7(3) . . . . ?
C4 C51 C56 C55 171.6(3) . . . . ?
C6 C51 C52 C53 64.6(4) . . . . ?
C6 C51 C56 C55 -68.6(4) . . . . ?
C7 N3 C8 C9 56.7(5) . . . . ?
C7 N3 C8 C81 174.7(4) . . . . ?
C7 N3 C8 C82 -65.6(5) . . . . ?
C7 C6 C51 C4 -62.0(4) . . . . ?
C7 C6 C51 C52 59.4(4) . . . . ?
C7 C6 C51 C56 179.0(3) . . . . ?
C8 N3 C7 O4 -9.4(6) . . . . ?
C8 N3 C7 C6 165.7(3) . . . . ?
C9 N4 C10 C11 133.4(4) . . . . ?
C10 N4 C9 O5 -1.9(6) . . . . ?
C10 N4 C9 C8 172.0(3) . . . . ?
C10 C11 C12 C13 -54.2(5) . . . . ?
C11 C12 C13 O6 -65.5(5) . . . . ?
C11 C12 C13 N5 114.9(4) . . . . ?
C13 N5 C14 C15 61.3(4) . . . . ?
C13 N5 C14 C141 178.2(3) . . . . ?
C13 N5 C14 C142 -61.6(4) . . . . ?
C14 N5 C13 O6 -13.9(5) . . . . ?
C14 N5 C13 C12 165.6(3) . . . . ?
C15 N6 C16 C171 126.9(4) . . . . ?
C16 N6 C15 O7 -5.8(6) . . . . ?
C16 N6 C15 C14 169.6(3) . . . . ?
C16 C171 C172 C173 -173.4(3) . . . . ?
C16 C171 C176 C175 170.0(3) . . . . ?
C18 C171 C172 C173 65.4(4) . . . . ?
C18 C171 C176 C175 -69.2(4) . . . . ?
C19 N7 C20 C21 57.7(4) . . . . ?
C19 N7 C20 C201 -64.8(4) . . . . ?
C19 N7 C20 C202 174.9(3) . . . . ?
C19 C18 C171 C16 -60.4(4) . . . . ?
C19 C18 C171 C172 59.1(4) . . . . ?
C19 C18 C171 C176 178.6(3) . . . . ?
C20 N7 C19 O8 -10.7(5) . . . . ?
C20 N7 C19 C18 167.7(3) . . . . ?
C21 N8 C22 C231 134.2(3) . . . . ?
C22 N8 C21 O9 -4.9(5) . . . . ?
C22 N8 C21 C20 169.9(3) . . . . ?
C22 C231 C232 C233 -172.7(3) . . . . ?
C22 C231 C236 C235 170.3(3) . . . . ?
C24 C231 C232 C233 66.3(4) . . . . ?
C24 C231 C236 C235 -69.3(4) . . . . ?
C25 N9 C26 C27 57.3(4) . . . . ?
C25 N9 C26 C261 174.9(3) . . . . ?
C25 N9 C26 C262 -65.4(4) . . . . ?
C25 C24 C231 C22 -62.0(4) . . . . ?
C25 C24 C231 C232 57.2(4) . . . . ?
C25 C24 C231 C236 177.3(3) . . . . ?
C26 N9 C25 O10 -4.0(5) . . . . ?
C26 N9 C25 C24 176.1(3) . . . . ?
C28 N10 C27 O11 -5.3(6) . . . . ?
C28 N10 C27 C26 171.1(3) . . . . ?
C51 C6 C7 O4 -53.2(5) . . . . ?
C51 C6 C7 N3 131.8(3) . . . . ?
C51 C52 C53 C54 55.5(4) . . . . ?
C52 C51 C56 C55 54.4(4) . . . . ?
C52 C53 C54 C55 -53.6(5) . . . . ?
C53 C54 C55 C56 53.2(5) . . . . ?
C54 C55 C56 C51 -55.3(4) . . . . ?
C56 C51 C52 C53 -54.6(4) . . . . ?
C81 C8 C9 O5 103.7(4) . . . . ?
C81 C8 C9 N4 -70.4(4) . . . . ?
C82 C8 C9 O5 -17.2(5) . . . . ?
C82 C8 C9 N4 168.6(4) . . . . ?
C141 C14 C15 O7 97.8(4) . . . . ?
C141 C14 C15 N6 -77.8(4) . . . . ?
C142 C14 C15 O7 -22.0(5) . . . . ?
C142 C14 C15 N6 162.5(3) . . . . ?
C171 C18 C19 O8 -67.2(5) . . . . ?
C171 C18 C19 N7 114.4(3) . . . . ?
C171 C172 C173 C174 57.0(5) . . . . ?
C172 C171 C176 C175 53.5(5) . . . . ?
C172 C173 C174 C175 -55.1(6) . . . . ?
C173 C174 C175 C176 54.8(6) . . . . ?
C174 C175 C176 C171 -55.5(5) . . . . ?
C176 C171 C172 C173 -54.9(4) . . . . ?
C201 C20 C21 O9 -18.1(4) . . . . ?
C201 C20 C21 N8 166.8(3) . . . . ?
C202 C20 C21 O9 102.9(4) . . . . ?
C202 C20 C21 N8 -72.1(4) . . . . ?
C231 C24 C25 O10 -71.0(4) . . . . ?
C231 C24 C25 N9 108.9(4) . . . . ?
C231 C232 C233 C234 56.1(5) . . . . ?
C232 C231 C236 C235 54.2(4) . . . . ?
C232 C233 C234 C235 -55.1(5) . . . . ?
C233 C234 C235 C236 55.1(5) . . . . ?
C234 C235 C236 C231 -55.9(5) . . . . ?
C236 C231 C232 C233 -54.2(4) . . . . ?
C261 C26 C27 O11 110.4(4) . . . . ?
C261 C26 C27 N10 -66.1(4) . . . . ?
C262 C26 C27 O11 -10.2(5) . . . . ?
C262 C26 C27 N10 173.4(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 377.0 77.8 ?
2 0.025 0.398 0.521 8.3 0.0 ?
3 -0.025 0.602 0.479 8.3 0.0 ?
4 0.500 0.500 0.500 377.0 77.6 ?
5 0.475 0.898 0.979 8.3 0.0 ?
6 0.525 0.102 0.021 8.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT097_alpesh_02march15_a  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       2.74 eA-3  
RESPONSE: The residual densities are seen around a solvent molecule (DCM); which
show orientational disorder. We included only a major site in the refinement.

;
_vrf_PLAT971_alpesh_02march15_a  
;
PROBLEM: Check Calcd Resid. Dens.  1.28Ang From Cl2E            2.54 eA-3  
RESPONSE: As above
;
# end Validation Reply Form
####################################################################### 
# 
# 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_partial_a(1)(2)
_database_code_depnum_ccdc_archive 'CCDC 2286390'
loop_
_audit_author_name
_audit_author_address
'Mohan Bhadbhade'
;University of New South Wales
Australia
;
_audit_update_record             
;
2023-08-03 deposited with the CCDC.	2024-01-23 downloaded from the CCDC.
;
_audit_creation_date             2023-04-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H97 N9 O12'
_chemical_formula_sum            'C56 H97 N9 O12'
_chemical_formula_weight         1088.42
_chemical_absolute_configuration ?
_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'

_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      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   17.7179(7)
_cell_length_b                   17.7179(7)
_cell_length_c                   81.727(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     25656(2)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    152.41
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             9472
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.1218
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       99
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            47584
_diffrn_reflns_point_group_measured_fraction_full 0.635
_diffrn_reflns_point_group_measured_fraction_max 0.617
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.868
_diffrn_reflns_theta_min         1.789
_diffrn_ambient_temperature      152.41
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.902
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'Bruker ApexII'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.386
_reflns_Friedel_fraction_full    0.364
_reflns_Friedel_fraction_max     0.346
_reflns_number_gt                18677
_reflns_number_total             30683
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 3886 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.3(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2813
_refine_ls_number_reflns         30683
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0748
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1913
_refine_ls_wR_factor_ref         0.2284
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C24W-C24V \\sim C24X-C24W \\sim C24Y-C24X \\sim C24Y-C24Z \\sim C23D-C24Z
\\sim C23D-C24V
 with sigma of 0.02
 C23Q-C23C \\sim C23U-C23C \\sim C23T-C23U \\sim C23T-C23S \\sim C23R-C23S
\\sim C23R-C23Q
 with sigma of 0.02
 C24V-C24W \\sim C24V-C23D
 with sigma of 0.02
 C1G-C25D \\sim C24D-C25D \\sim C23D-C24D \\sim C1G-C1F
 with sigma of 0.02
 N8D-C22D \\sim N8D-C1L
 with sigma of 0.02
 C24D-C25D \\sim C1G-C25D
 with sigma of 0.02
 C24C-C25C \\sim C1P-C25C \\sim C1O-C1P \\sim C23C-C24C
 with sigma of 0.02
 N8C-C22C \\sim N8C-C1S
 with sigma of 0.02
3. Others
 Fixed Sof: C22C(0.65) H22C(0.65) H22D(0.65) C23C(0.65) C23Q(0.65) H23A(0.65)
 H23B(0.65) C23R(0.65) H23C(0.65) H23D(0.65) C23S(0.65) H23E(0.65) H23F(0.65)
 C23T(0.65) H23G(0.65) H23H(0.65) C23U(0.65) H23I(0.65) H23J(0.65) C24C(0.65)
 H24M(0.65) H24N(0.65) C1N(0.35) H1NA(0.35) H1NB(0.35) C1O(0.35) C1P(0.35)
 H1PA(0.35) H1PB(0.35) C1Q(0.35) H1QA(0.35) H1QB(0.35) C1R(0.35) H1RA(0.35)
 H1RB(0.35) C1S(0.35) H1SA(0.35) H1SB(0.35) C20(0.35) H20J(0.35) H20K(0.35)
 C23(0.35) H23K(0.35) H23L(0.35) H8D(0.65) H8DA(0.35) C22D(0.65) H22A(0.65)
 H22B(0.65) C23D(0.65) C24D(0.65) H24A(0.65) H24B(0.65) C24V(0.65) H24C(0.65)
 H24D(0.65) C24W(0.65) H24E(0.65) H24F(0.65) C24X(0.65) H24G(0.65) H24H(0.65)
 C24Y(0.65) H24I(0.65) H24J(0.65) C24Z(0.65) H24K(0.65) H24L(0.65) C1F(0.35)
 C1G(0.35) H1GA(0.35) H1GB(0.35) C1H(0.35) H1HA(0.35) H1HB(0.35) C1I(0.35)
 H1IA(0.35) H1IB(0.35) C1J(0.35) H1JA(0.35) H1JB(0.35) C1K(0.35) H1KA(0.35)
 H1KB(0.35) C1L(0.35) H1LA(0.35) H1LB(0.35) C1M(0.35) H1MA(0.35) H1MB(0.35)
4.a Secondary CH2 refined with riding coordinates:
 C4A(H4AA,H4AB), C5E(H5EA,H5EB), C5F(H5FA,H5FB), C5G(H5GA,H5GB), C5H(H5HA,
 H5HB), C5I(H5IA,H5IB), C6A(H6AA,H6AB), C10A(H10E,H10F), C11A(H11G,H11H),
 C12A(H12F,H12G), C16A(H16E,H16F), C17E(H17U,H17V), C17F(H17W,H17X), C17G(H17Y,
 H), C17H(H17Z,HA), C17I(H17,HB), C18A(H18H,H18I), C22A(H22E,H22F), C23E(H23M,
 H23N), C23F(H23O,H23P), C23G(H23Q,H23R), C23H(H23S,H23T), C23I(H23U,H23V),
 C24A(H24O,H24P), C4B(H4BA,H4BB), C5K(H5KA,H5KB), C5L(H5LA,H5LB), C5M(H5MA,
 H5MB), C5N(H5NA,H5NB), C5O(H5OA,H5OB), C6B(H6BA,H6BB), C10B(H10G,H10H),
 C11B(H11J,H11K), C12B(H12H,H12I), C16B(H16G,H16H), C17K(H2,HE), C17L(H3,HF),
 C17M(H4,HG), C17N(H5,HH), C17O(H6,HI), C18B(H18J,H18K), C22B(H22G,H22H),
 C23K(H23W,H23X), C23L(H23Y,HJ), C23M(H23Z,HK), C23N(H23,HL), C23O(H7,HM),
 C24B(H24Q,H24R), C4C(H4CA,H4CB), C5Q(H5QA,H5QB), C5R(H5RA,H5RB), C5S(H5SA,
 H5SB), C5T(H5TA,H5TB), C5U(H5UA,H5UB), C6C(H6CA,H6CB), C10C(H10C,H10D),
 C11C(H11E,H11F), C12C(H12C,H12D), C16C(H16C,H16D), C17Q(H17K,H17L), C17R(H17M,
 H17N), C17S(H17O,H17P), C17T(H17Q,H17R), C17U(H17S,H17T), C18C(H18C,H18D),
 C22C(H22C,H22D), C23Q(H23A,H23B), C23R(H23C,H23D), C23S(H23E,H23F), C23T(H23G,
 H23H), C23U(H23I,H23J), C24C(H24M,H24N), C1N(H1NA,H1NB), C1P(H1PA,H1PB),
 C1Q(H1QA,H1QB), C1R(H1RA,H1RB), C1S(H1SA,H1SB), C20(H20J,H20K), C23(H23K,H23L),
  C4D(H4DA,H4DB), C5V(H5VA,H5VB), C5W(H5WA,H5WB), C5X(H5XA,H5XB), C5Y(H5YA,
 H5YB), C5Z(H5ZA,H5ZB), C6D(H6DA,H6DB), C10D(H10A,H10B), C11D(H11A,H11B),
 C12D(H12A,H12B), C16D(H16A,H16B), C17V(H17A,H17B), C17W(H17C,H17D), C17X(H17E,
 H17F), C17Y(H17G,H17H), C17Z(H17I,H17J), C18D(H18A,H18B), C22D(H22A,H22B),
 C24D(H24A,H24B), C24V(H24C,H24D), C24W(H24E,H24F), C24X(H24G,H24H), C24Y(H24I,
 H24J), C24Z(H24K,H24L), C1G(H1GA,H1GB), C1H(H1HA,H1HB), C1I(H1IA,H1IB),
 C1J(H1JA,H1JB), C1K(H1KA,H1KB), C1L(H1LA,H1LB), C1M(H1MA,H1MB)
4.b Aromatic/amide H refined with riding coordinates:
 N1A(H1A), N2A(H2A), N3A(H3A), N4A(H4A), N5A(H5A), N6A(H6A), N7A(H7A),
 N8A(H8A), N9A(H9A), N1(H1), N1B(H1B), N2B(H2B), N3B(H3B), N5B(H5B), N6B(H6B),
 N7B(H7B), N8B(H8B), N9B(H9B), N1C(H1C), N2C(H2C), N3C(H3C), N4C(H4C), N5C(H5C),
  N6C(H6C), N7C(H7C), N8C(H8C), N9C(H9C), N1D(H1D), N2D(H2D), N3D(H3D),
 N4D(H4D), N5D(H5D), N6D(H6D), N7D(H7D), N8D(H8D), N8D(H8DA), N9D(H9D)
4.c Idealised Me refined as rotating group:
 C2E(H2EA,H2EB,H2EC), C2F(H2FA,H2FB,H2FC), C8E(H8EA,H8EB,H8EC), C8F(H8FA,H8FB,
 H8FC), C14E(H14G,H14H,H14I), C14F(H14J,H14K,H14L), C20E(H20L,H20M,H20N),
 C20F(H20O,H20P,H20Q), C26E(H26M,H26N,H26O), C26F(H26P,H26Q,H26R), C28E(H28S,
 H28T,H28U), C28F(H28V,H28W,H28X), C28G(H28Y,HC,HD), C2K(H2KA,H2KB,H2KC),
 C2L(H2LA,H2LB,H2LC), C8K(H8KA,H8KB,H8KC), C8L(H8LA,H8LB,H8LC), C14K(H14M,H14N,
 H14O), C14L(H14P,H14Q,H14R), C20K(H20R,H20S,H20T), C20L(H20U,H20V,H20W),
 C26K(H26S,H26T,H26U), C26L(H26V,H26W,H26X), C28K(H28Z,HN,HO), C28L(H28,HP,HQ),
 C28M(H8,HR,HS), C2Q(H2QA,H2QB,H2QC), C2R(H2RA,H2RB,H2RC), C8Q(H8QA,H8QB,H8QC),
 C8R(H8RA,H8RB,H8RC), C14Q(H14A,H14B,H14C), C14R(H14D,H14E,H14F), C18Q(H18E,
 H18F,H18G), C20R(H20G,H20H,H20I), C26Q(H26G,H26H,H26I), C26R(H26J,H26K,H26L),
 C28Q(H28J,H28K,H28L), C28R(H28M,H28N,H28O), C28S(H28P,H28Q,H28R), C2V(H2VA,
 H2VB,H2VC), C2W(H2WA,H2WB,H2WC), C8V(H8VA,H8VB,H8VC), C8W(H8WA,H8WB,H8WC),
 C13V(H13A,H13B,H13C), C13W(H13D,H13E,H13F), C20V(H20A,H20B,H20C), C20W(H20D,
 H20E,H20F), C26V(H26A,H26B,H26C), C26W(H26D,H26E,H26F), C28V(H28A,H28B,H28C),
 C28W(H28D,H28E,H28F), C28X(H28G,H28H,H28I)
4.d Idealised tetrahedral OH refined as rotating group:
 O12A(H12E), O11B(H11I), O11C(H11C), O11D(H11D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.5841(3) 0.0434(3) 0.72193(7) 0.0453(15) Uani 1 1 d . . . . .
O2A O -0.6020(3) 0.0192(3) 0.69480(7) 0.0384(13) Uani 1 1 d . . . . .
O3A O -0.4935(3) -0.1067(3) 0.66984(6) 0.0409(14) Uani 1 1 d . . . . .
O4A O -0.4846(3) 0.1129(3) 0.64333(7) 0.0418(14) Uani 1 1 d . . . . .
O5A O -0.6079(3) 0.0036(4) 0.61959(6) 0.0463(15) Uani 1 1 d . . . . .
O6A O -0.3805(3) -0.0320(3) 0.59603(7) 0.0444(15) Uani 1 1 d . . . . .
O7A O -0.4740(3) 0.0878(3) 0.56895(7) 0.0419(14) Uani 1 1 d . . . . .
O8A O -0.4957(3) -0.1203(3) 0.54332(6) 0.0355(13) Uani 1 1 d . . . . .
O9A O -0.3524(3) -0.0290(3) 0.52047(7) 0.0423(14) Uani 1 1 d . . . . .
O10A O -0.5585(3) 0.0203(3) 0.49189(7) 0.0387(13) Uani 1 1 d . . . . .
O11A O -0.4592(4) -0.0895(4) 0.46906(7) 0.062(2) Uani 1 1 d . . . . .
O12A O -0.3952(4) -0.0329(4) 0.48847(7) 0.0506(16) Uani 1 1 d . . . . .
H12E H -0.393364 -0.033232 0.498744 0.076 Uiso 1 1 calc R U . . .
N1A N -0.5329(4) -0.0593(4) 0.71112(8) 0.0339(15) Uani 1 1 d . . . . .
H1A H -0.513614 -0.065512 0.720945 0.041 Uiso 1 1 calc R U . . .
N2A N -0.4290(4) -0.0284(4) 0.68677(8) 0.0333(16) Uani 1 1 d . . . . .
H2A H -0.423018 -0.013129 0.696930 0.040 Uiso 1 1 calc R U . . .
N3A N -0.5670(4) 0.0562(4) 0.66050(7) 0.0371(16) Uani 1 1 d . . . . .
H3A H -0.575028 0.040939 0.670596 0.045 Uiso 1 1 calc R U . . .
N4A N -0.5365(4) -0.0620(4) 0.63789(8) 0.0393(17) Uani 1 1 d . . . . .
H4A H -0.523497 -0.065628 0.648252 0.047 Uiso 1 1 calc R U . . .
N5A N -0.4383(4) 0.0584(4) 0.61110(8) 0.0389(17) Uani 1 1 d . . . . .
H5A H -0.455805 0.070392 0.620834 0.047 Uiso 1 1 calc R U . . .
N6A N -0.5499(4) 0.0235(4) 0.58633(8) 0.0326(15) Uani 1 1 d . . . . .
H6A H -0.558116 0.010149 0.596546 0.039 Uiso 1 1 calc R U . . .
N7A N -0.4113(4) -0.0733(4) 0.56107(8) 0.0348(16) Uani 1 1 d . . . . .
H7A H -0.403730 -0.057028 0.571104 0.042 Uiso 1 1 calc R U . . .
N8A N -0.4211(4) 0.0435(4) 0.53773(8) 0.0344(16) Uani 1 1 d . . . . .
H8A H -0.441920 0.047551 0.547465 0.041 Uiso 1 1 calc R U . . .
N9A N -0.5157(4) -0.0669(4) 0.50959(8) 0.0376(17) Uani 1 1 d . . . . .
H9A H -0.507328 -0.079817 0.519825 0.045 Uiso 1 1 calc R U . . .
C1A C -0.5748(5) 0.0032(4) 0.70815(11) 0.0351(19) Uani 1 1 d . . . . .
C2A C -0.5185(5) -0.1171(4) 0.69861(9) 0.0299(18) Uani 1 1 d . . . . .
C2E C -0.4637(6) -0.1737(5) 0.70581(10) 0.047(2) Uani 1 1 d . . . . .
H2EA H -0.453605 -0.213552 0.697787 0.070 Uiso 1 1 calc R U . . .
H2EB H -0.485601 -0.196026 0.715700 0.070 Uiso 1 1 calc R U . . .
H2EC H -0.416341 -0.148153 0.708611 0.070 Uiso 1 1 calc R U . . .
C2F C -0.5920(6) -0.1576(5) 0.69358(12) 0.050(2) Uani 1 1 d . . . . .
H2FA H -0.627761 -0.120622 0.689190 0.075 Uiso 1 1 calc R U . . .
H2FB H -0.614084 -0.182426 0.703158 0.075 Uiso 1 1 calc R U . . .
H2FC H -0.580703 -0.195470 0.685184 0.075 Uiso 1 1 calc R U . . .
C3A C -0.4802(5) -0.0824(4) 0.68374(9) 0.0311(18) Uani 1 1 d . . . . .
C4A C -0.3820(5) 0.0069(4) 0.67380(9) 0.0344(19) Uani 1 1 d . . . . .
H4AA H -0.400981 -0.009159 0.662956 0.041 Uiso 1 1 calc R U . . .
H4AB H -0.329393 -0.011393 0.674883 0.041 Uiso 1 1 calc R U . . .
C5A C -0.3824(5) 0.0944(4) 0.67470(9) 0.0327(19) Uani 1 1 d . . . . .
C5E C -0.3549(5) 0.1224(5) 0.69170(10) 0.041(2) Uani 1 1 d . . . . .
H5EA H -0.359008 0.178071 0.692067 0.049 Uiso 1 1 calc R U . . .
H5EB H -0.388582 0.101626 0.700242 0.049 Uiso 1 1 calc R U . . .
C5F C -0.2746(5) 0.1003(5) 0.69562(10) 0.042(2) Uani 1 1 d . . . . .
H5FA H -0.270789 0.044568 0.696129 0.051 Uiso 1 1 calc R U . . .
H5FB H -0.260540 0.120721 0.706465 0.051 Uiso 1 1 calc R U . . .
C5G C -0.2204(5) 0.1301(5) 0.68275(11) 0.050(2) Uani 1 1 d . . . . .
H5GA H -0.169220 0.110217 0.685002 0.060 Uiso 1 1 calc R U . . .
H5GB H -0.218154 0.185822 0.683549 0.060 Uiso 1 1 calc R U . . .
C5H C -0.2439(5) 0.1077(5) 0.66506(11) 0.045(2) Uani 1 1 d . . . . .
H5HA H -0.212940 0.136318 0.657106 0.054 Uiso 1 1 calc R U . . .
H5HB H -0.233901 0.053261 0.663363 0.054 Uiso 1 1 calc R U . . .
C5I C -0.3282(4) 0.1239(4) 0.66191(10) 0.0355(19) Uani 1 1 d . . . . .
H5IA H -0.335016 0.179222 0.661034 0.043 Uiso 1 1 calc R U . . .
H5IB H -0.342122 0.101704 0.651208 0.043 Uiso 1 1 calc R U . . .
C6A C -0.4629(5) 0.1239(5) 0.67249(10) 0.037(2) Uani 1 1 d . . . . .
H6AA H -0.492509 0.109780 0.682300 0.044 Uiso 1 1 calc R U . . .
H6AB H -0.460915 0.179690 0.672090 0.044 Uiso 1 1 calc R U . . .
C7A C -0.5049(5) 0.0967(4) 0.65763(10) 0.0340(19) Uani 1 1 d . . . . .
C8A C -0.6240(5) 0.0348(6) 0.64784(10) 0.044(2) Uani 1 1 d . . . . .
C8E C -0.6813(5) -0.0180(7) 0.65635(11) 0.058(3) Uani 1 1 d . . . . .
H8EA H -0.720755 -0.032324 0.648560 0.086 Uiso 1 1 calc R U . . .
H8EB H -0.704114 0.008385 0.665663 0.086 Uiso 1 1 calc R U . . .
H8EC H -0.655249 -0.063348 0.660244 0.086 Uiso 1 1 calc R U . . .
C8F C -0.6636(6) 0.1052(7) 0.64154(11) 0.060(3) Uani 1 1 d . . . . .
H8FA H -0.626289 0.139538 0.636744 0.090 Uiso 1 1 calc R U . . .
H8FB H -0.689330 0.130487 0.650629 0.090 Uiso 1 1 calc R U . . .
H8FC H -0.700654 0.090959 0.633195 0.090 Uiso 1 1 calc R U . . .
C9A C -0.5856(5) -0.0093(6) 0.63351(11) 0.044(2) Uani 1 1 d . . . . .
C10A C -0.5033(5) -0.1141(5) 0.62608(11) 0.047(2) Uani 1 1 d . . . . .
H10E H -0.515471 -0.096536 0.614879 0.057 Uiso 1 1 calc R U . . .
H10F H -0.526363 -0.164534 0.627536 0.057 Uiso 1 1 calc R U . . .
C11A C -0.4194(6) -0.1209(6) 0.62775(11) 0.051(2) Uani 1 1 d . . . . .
H11G H -0.400299 -0.156659 0.619426 0.061 Uiso 1 1 calc R U . . .
H11H H -0.407277 -0.141687 0.638681 0.061 Uiso 1 1 calc R U . . .
C12A C -0.3790(5) -0.0439(5) 0.62563(10) 0.045(2) Uani 1 1 d . . . . .
H12F H -0.393070 -0.010407 0.634830 0.054 Uiso 1 1 calc R U . . .
H12G H -0.323767 -0.051936 0.626082 0.054 Uiso 1 1 calc R U . . .
C13A C -0.3989(5) -0.0055(5) 0.60965(10) 0.036(2) Uani 1 1 d . . . . .
C14A C -0.4542(5) 0.1103(5) 0.59740(10) 0.038(2) Uani 1 1 d . . . . .
C14E C -0.5108(5) 0.1697(5) 0.60368(11) 0.048(2) Uani 1 1 d . . . . .
H14G H -0.552527 0.144341 0.609317 0.072 Uiso 1 1 calc R U . . .
H14H H -0.530661 0.198689 0.594413 0.072 Uiso 1 1 calc R U . . .
H14I H -0.485278 0.203937 0.611305 0.072 Uiso 1 1 calc R U . . .
C14F C -0.3807(6) 0.1475(6) 0.59215(12) 0.058(3) Uani 1 1 d . . . . .
H14J H -0.361913 0.179573 0.601031 0.087 Uiso 1 1 calc R U . . .
H14K H -0.389573 0.178330 0.582392 0.087 Uiso 1 1 calc R U . . .
H14L H -0.343206 0.108448 0.589663 0.087 Uiso 1 1 calc R U . . .
C15A C -0.4931(5) 0.0709(4) 0.58307(10) 0.0326(19) Uani 1 1 d . . . . .
C16A C -0.5984(5) -0.0069(5) 0.57363(10) 0.037(2) Uani 1 1 d . . . . .
H16E H -0.579044 0.010066 0.562877 0.044 Uiso 1 1 calc R U . . .
H16F H -0.649535 0.014770 0.575010 0.044 Uiso 1 1 calc R U . . .
C17A C -0.6050(4) -0.0930(4) 0.57339(9) 0.0286(18) Uani 1 1 d . . . . .
C17E C -0.6413(4) -0.1245(4) 0.58887(10) 0.0322(18) Uani 1 1 d . . . . .
H17U H -0.634222 -0.179914 0.588968 0.039 Uiso 1 1 calc R U . . .
H17V H -0.614150 -0.103753 0.598461 0.039 Uiso 1 1 calc R U . . .
C17F C -0.7245(5) -0.1077(5) 0.59083(10) 0.038(2) Uani 1 1 d . . . . .
H17W H -0.731517 -0.052927 0.592624 0.046 Uiso 1 1 calc R U . . .
H17X H -0.743987 -0.134604 0.600569 0.046 Uiso 1 1 calc R U . . .
C17G C -0.7697(5) -0.1322(5) 0.57568(10) 0.037(2) Uani 1 1 d . . . . .
H17Y H -0.768575 -0.187881 0.574765 0.045 Uiso 1 1 calc R U . . .
H H -0.822925 -0.116337 0.576957 0.045 Uiso 1 1 calc R U . . .
C17H C -0.7372(5) -0.0973(5) 0.56009(10) 0.039(2) Uani 1 1 d . . . . .
H17Z H -0.764765 -0.117108 0.550468 0.047 Uiso 1 1 calc R U . . .
HA H -0.744101 -0.041897 0.560391 0.047 Uiso 1 1 calc R U . . .
C17I C -0.6533(5) -0.1156(5) 0.55839(10) 0.0348(19) Uani 1 1 d . . . . .
H17 H -0.633413 -0.089268 0.548611 0.042 Uiso 1 1 calc R U . . .
HB H -0.647689 -0.170504 0.556520 0.042 Uiso 1 1 calc R U . . .
C18A C -0.5250(5) -0.1276(4) 0.57226(9) 0.0307(18) Uani 1 1 d . . . . .
H18H H -0.496923 -0.113174 0.582261 0.037 Uiso 1 1 calc R U . . .
H18I H -0.530208 -0.183251 0.572389 0.037 Uiso 1 1 calc R U . . .
C19A C -0.4770(5) -0.1063(4) 0.55754(10) 0.0312(18) Uani 1 1 d . . . . .
C20A C -0.3512(5) -0.0631(5) 0.54895(10) 0.038(2) Uani 1 1 d . . . . .
C20E C -0.2885(5) -0.0178(5) 0.55779(11) 0.047(2) Uani 1 1 d . . . . .
H20L H -0.247985 -0.005961 0.550031 0.070 Uiso 1 1 calc R U . . .
H20M H -0.268040 -0.047898 0.566820 0.070 Uiso 1 1 calc R U . . .
H20N H -0.309723 0.029238 0.562116 0.070 Uiso 1 1 calc R U . . .
C20F C -0.3221(5) -0.1398(5) 0.54326(11) 0.045(2) Uani 1 1 d . . . . .
H20O H -0.364526 -0.170230 0.539299 0.068 Uiso 1 1 calc R U . . .
H20P H -0.297700 -0.165670 0.552436 0.068 Uiso 1 1 calc R U . . .
H20Q H -0.285571 -0.132622 0.534403 0.068 Uiso 1 1 calc R U . . .
C21A C -0.3771(4) -0.0152(5) 0.53442(10) 0.0339(19) Uani 1 1 d . . . . .
C22A C -0.4356(4) 0.1023(5) 0.52525(10) 0.0353(19) Uani 1 1 d . . . . .
H22E H -0.414048 0.084922 0.514727 0.042 Uiso 1 1 calc R U . . .
H22F H -0.407959 0.148535 0.528478 0.042 Uiso 1 1 calc R U . . .
C23A C -0.5184(5) 0.1234(5) 0.52238(10) 0.0350(19) Uani 1 1 d . . . . .
C23E C -0.5511(5) 0.1698(5) 0.53683(10) 0.042(2) Uani 1 1 d . . . . .
H23M H -0.557217 0.136257 0.546429 0.050 Uiso 1 1 calc R U . . .
H23N H -0.514783 0.209937 0.539831 0.050 Uiso 1 1 calc R U . . .
C23F C -0.6267(5) 0.2056(5) 0.53278(12) 0.050(2) Uani 1 1 d . . . . .
H23O H -0.664312 0.165500 0.530624 0.060 Uiso 1 1 calc R U . . .
H23P H -0.644424 0.235487 0.542264 0.060 Uiso 1 1 calc R U . . .
C23G C -0.6205(6) 0.2562(5) 0.51797(12) 0.059(3) Uani 1 1 d . . . . .
H23Q H -0.670589 0.278419 0.515551 0.071 Uiso 1 1 calc R U . . .
H23R H -0.585228 0.298103 0.520386 0.071 Uiso 1 1 calc R U . . .
C23H C -0.5929(6) 0.2135(6) 0.50323(11) 0.052(2) Uani 1 1 d . . . . .
H23S H -0.586102 0.248728 0.493944 0.063 Uiso 1 1 calc R U . . .
H23T H -0.630857 0.175245 0.500018 0.063 Uiso 1 1 calc R U . . .
C23I C -0.5185(5) 0.1749(5) 0.50703(10) 0.041(2) Uani 1 1 d . . . . .
H23U H -0.479368 0.214179 0.508493 0.049 Uiso 1 1 calc R U . . .
H23V H -0.503789 0.144001 0.497448 0.049 Uiso 1 1 calc R U . . .
C24A C -0.5673(5) 0.0506(5) 0.52016(10) 0.0359(19) Uani 1 1 d . . . . .
H24O H -0.564275 0.020793 0.530379 0.043 Uiso 1 1 calc R U . . .
H24P H -0.620613 0.066186 0.518768 0.043 Uiso 1 1 calc R U . . .
C25A C -0.5472(4) 0.0009(5) 0.50643(10) 0.0331(19) Uani 1 1 d . . . . .
C26A C -0.4954(6) -0.1190(5) 0.49671(10) 0.045(2) Uani 1 1 d . . . . .
C26E C -0.4424(7) -0.1803(5) 0.50420(12) 0.063(3) Uani 1 1 d . . . . .
H26M H -0.400128 -0.155682 0.509789 0.095 Uiso 1 1 calc R U . . .
H26N H -0.423048 -0.212768 0.495451 0.095 Uiso 1 1 calc R U . . .
H26O H -0.470839 -0.210894 0.512062 0.095 Uiso 1 1 calc R U . . .
C26F C -0.5668(7) -0.1552(6) 0.48929(12) 0.066(3) Uani 1 1 d . . . . .
H26P H -0.595163 -0.181277 0.497904 0.099 Uiso 1 1 calc R U . . .
H26Q H -0.552169 -0.191601 0.480829 0.099 Uiso 1 1 calc R U . . .
H26R H -0.598538 -0.115877 0.484418 0.099 Uiso 1 1 calc R U . . .
C27A C -0.4506(6) -0.0792(5) 0.48338(11) 0.047(2) Uani 1 1 d . . . . .
C28A C -0.6232(5) 0.1168(5) 0.72201(12) 0.043(2) Uani 1 1 d . . . . .
C28E C -0.7053(5) 0.1059(6) 0.71776(13) 0.055(3) Uani 1 1 d . . . . .
H28S H -0.710108 0.094984 0.706052 0.083 Uiso 1 1 calc R U . . .
H28T H -0.733430 0.151973 0.720377 0.083 Uiso 1 1 calc R U . . .
H28U H -0.725801 0.063623 0.724097 0.083 Uiso 1 1 calc R U . . .
C28F C -0.6113(6) 0.1433(6) 0.73955(12) 0.063(3) Uani 1 1 d . . . . .
H28V H -0.635897 0.107974 0.747086 0.094 Uiso 1 1 calc R U . . .
H28W H -0.633325 0.193657 0.740916 0.094 Uiso 1 1 calc R U . . .
H28X H -0.557172 0.145312 0.741926 0.094 Uiso 1 1 calc R U . . .
C28G C -0.5824(6) 0.1710(6) 0.71061(13) 0.062(3) Uani 1 1 d . . . . .
H28Y H -0.527741 0.164708 0.711887 0.092 Uiso 1 1 calc R U . . .
HC H -0.596417 0.222987 0.713348 0.092 Uiso 1 1 calc R U . . .
HD H -0.596659 0.160219 0.699268 0.092 Uiso 1 1 calc R U . . .
O1B O -0.3676(3) 0.4557(3) 0.52923(6) 0.0343(13) Uani 1 1 d . . . . .
O2B O -0.3470(3) 0.4785(3) 0.55619(6) 0.0340(13) Uani 1 1 d . . . . .
O3B O -0.4539(3) 0.6055(3) 0.58157(6) 0.0391(14) Uani 1 1 d . . . . .
O4B O -0.4627(3) 0.3856(3) 0.60790(6) 0.0351(13) Uani 1 1 d . . . . .
O5B O -0.3408(3) 0.4953(3) 0.63221(6) 0.0440(15) Uani 1 1 d . . . . .
O6B O -0.5680(3) 0.5297(3) 0.65495(7) 0.0443(14) Uani 1 1 d . . . . .
O7B O -0.4747(3) 0.4111(3) 0.68228(7) 0.0430(14) Uani 1 1 d . . . . .
O8B O -0.4542(3) 0.6201(3) 0.70793(6) 0.0354(13) Uani 1 1 d . . . . .
O9B O -0.5988(3) 0.5273(3) 0.73052(7) 0.0427(14) Uani 1 1 d . . . . .
O10B O -0.3931(3) 0.4778(3) 0.75903(6) 0.0399(14) Uani 1 1 d . . . . .
O11B O -0.5565(4) 0.5368(4) 0.76223(7) 0.0485(16) Uani 1 1 d . . . . .
H11I H -0.554191 0.529950 0.752072 0.073 Uiso 1 1 calc R U . . .
O12B O -0.4878(4) 0.5893(4) 0.78145(8) 0.0568(18) Uani 1 1 d . . . . .
N1 N -0.4123(4) 0.5595(4) 0.61383(8) 0.0439(18) Uani 1 1 d . . . . .
H1 H -0.426367 0.562143 0.603525 0.053 Uiso 1 1 calc R U . . .
N1B N -0.4147(4) 0.5582(3) 0.54019(7) 0.0295(15) Uani 1 1 d . . . . .
H1B H -0.434205 0.564443 0.530385 0.035 Uiso 1 1 calc R U . . .
N2B N -0.5189(4) 0.5263(4) 0.56474(8) 0.0348(16) Uani 1 1 d . . . . .
H2B H -0.524761 0.510956 0.554574 0.042 Uiso 1 1 calc R U . . .
N3B N -0.3800(3) 0.4424(4) 0.59112(7) 0.0333(15) Uani 1 1 d . . . . .
H3B H -0.372229 0.458392 0.581073 0.040 Uiso 1 1 calc R U . . .
N5B N -0.5099(4) 0.4393(4) 0.64016(8) 0.0384(17) Uani 1 1 d . . . . .
H5B H -0.493395 0.426632 0.630380 0.046 Uiso 1 1 calc R U . . .
N6B N -0.3984(4) 0.4756(4) 0.66515(8) 0.0323(15) Uani 1 1 d . . . . .
H6B H -0.389583 0.488643 0.654938 0.039 Uiso 1 1 calc R U . . .
N7B N -0.5384(4) 0.5721(4) 0.68989(7) 0.0325(16) Uani 1 1 d . . . . .
H7B H -0.546038 0.556623 0.679794 0.039 Uiso 1 1 calc R U . . .
N8B N -0.5277(4) 0.4545(4) 0.71391(8) 0.0341(16) Uani 1 1 d . . . . .
H8B H -0.505565 0.451467 0.704287 0.041 Uiso 1 1 calc R U . . .
N9B N -0.4340(4) 0.5642(4) 0.74101(8) 0.0358(16) Uani 1 1 d . . . . .
H9B H -0.443374 0.575291 0.730714 0.043 Uiso 1 1 calc R U . . .
C1B C -0.3730(4) 0.4961(4) 0.54314(9) 0.0277(17) Uani 1 1 d . . . . .
C2B C -0.4288(5) 0.6158(4) 0.55271(10) 0.0329(19) Uani 1 1 d . . . . .
C2K C -0.4846(5) 0.6733(5) 0.54529(10) 0.041(2) Uani 1 1 d . . . . .
H2KA H -0.531539 0.647532 0.542320 0.061 Uiso 1 1 calc R U . . .
H2KB H -0.462189 0.696077 0.535491 0.061 Uiso 1 1 calc R U . . .
H2KC H -0.495375 0.712866 0.553335 0.061 Uiso 1 1 calc R U . . .
C2L C -0.3555(5) 0.6539(5) 0.55745(10) 0.040(2) Uani 1 1 d . . . . .
H2LA H -0.331521 0.675053 0.547661 0.060 Uiso 1 1 calc R U . . .
H2LB H -0.321642 0.616816 0.562475 0.060 Uiso 1 1 calc R U . . .
H2LC H -0.365877 0.694501 0.565273 0.060 Uiso 1 1 calc R U . . .
C3B C -0.4677(4) 0.5816(4) 0.56781(10) 0.0299(18) Uani 1 1 d . . . . .
C4B C -0.5646(5) 0.4912(4) 0.57744(9) 0.0299(18) Uani 1 1 d . . . . .
H4BA H -0.617218 0.509440 0.576381 0.036 Uiso 1 1 calc R U . . .
H4BB H -0.545570 0.507653 0.588259 0.036 Uiso 1 1 calc R U . . .
C5B C -0.5647(4) 0.4052(4) 0.57686(9) 0.0293(18) Uani 1 1 d . . . . .
C5K C -0.5912(5) 0.3775(5) 0.55997(10) 0.038(2) Uani 1 1 d . . . . .
H5KA H -0.558307 0.399723 0.551448 0.046 Uiso 1 1 calc R U . . .
H5KB H -0.585422 0.321935 0.559443 0.046 Uiso 1 1 calc R U . . .
C5L C -0.6735(5) 0.3979(5) 0.55618(10) 0.042(2) Uani 1 1 d . . . . .
H5LA H -0.678467 0.453430 0.555553 0.050 Uiso 1 1 calc R U . . .
H5LB H -0.687540 0.376704 0.545390 0.050 Uiso 1 1 calc R U . . .
C5M C -0.7272(5) 0.3676(5) 0.56915(11) 0.044(2) Uani 1 1 d . . . . .
H5MA H -0.729043 0.311887 0.568486 0.052 Uiso 1 1 calc R U . . .
H5MB H -0.778681 0.387186 0.567059 0.052 Uiso 1 1 calc R U . . .
C5N C -0.7016(5) 0.3916(5) 0.58653(11) 0.043(2) Uani 1 1 d . . . . .
H5NA H -0.709249 0.446571 0.587835 0.051 Uiso 1 1 calc R U . . .
H5NB H -0.733379 0.365568 0.594746 0.051 Uiso 1 1 calc R U . . .
C5O C -0.6195(5) 0.3729(5) 0.58971(10) 0.040(2) Uani 1 1 d . . . . .
H5OA H -0.613755 0.317337 0.590033 0.048 Uiso 1 1 calc R U . . .
H5OB H -0.605349 0.392740 0.600611 0.048 Uiso 1 1 calc R U . . .
C6B C -0.4849(4) 0.3752(5) 0.57896(9) 0.0327(18) Uani 1 1 d . . . . .
H6BA H -0.487323 0.319377 0.579091 0.039 Uiso 1 1 calc R U . . .
H6BB H -0.455243 0.390055 0.569218 0.039 Uiso 1 1 calc R U . . .
C7B C -0.4424(4) 0.4005(5) 0.59398(10) 0.036(2) Uani 1 1 d . . . . .
C8B C -0.3248(5) 0.4627(5) 0.60359(9) 0.042(2) Uani 1 1 d . . . . .
C8K C -0.2677(6) 0.5165(7) 0.59535(12) 0.067(3) Uani 1 1 d . . . . .
H8KA H -0.292228 0.564917 0.593069 0.100 Uiso 1 1 calc R U . . .
H8KB H -0.250045 0.494064 0.585078 0.100 Uiso 1 1 calc R U . . .
H8KC H -0.224686 0.524508 0.602675 0.100 Uiso 1 1 calc R U . . .
C8L C -0.2849(5) 0.3912(6) 0.60981(11) 0.056(3) Uani 1 1 d . . . . .
H8LA H -0.255273 0.403478 0.619580 0.083 Uiso 1 1 calc R U . . .
H8LB H -0.251389 0.371716 0.601268 0.083 Uiso 1 1 calc R U . . .
H8LC H -0.322710 0.352844 0.612565 0.083 Uiso 1 1 calc R U . . .
C9B C -0.3611(5) 0.5068(5) 0.61791(10) 0.037(2) Uani 1 1 d . . . . .
C10B C -0.4462(5) 0.6132(5) 0.62542(11) 0.048(2) Uani 1 1 d . . . . .
H10G H -0.424048 0.663738 0.623545 0.057 Uiso 1 1 calc R U . . .
H10H H -0.433120 0.597571 0.636698 0.057 Uiso 1 1 calc R U . . .
C11B C -0.5304(6) 0.6189(6) 0.62403(12) 0.055(3) Uani 1 1 d . . . . .
H11J H -0.543528 0.640809 0.613264 0.066 Uiso 1 1 calc R U . . .
H11K H -0.549461 0.653412 0.632610 0.066 Uiso 1 1 calc R U . . .
C12B C -0.5691(5) 0.5426(6) 0.62581(10) 0.045(2) Uani 1 1 d . . . . .
H12H H -0.624501 0.549708 0.625280 0.054 Uiso 1 1 calc R U . . .
H12I H -0.554105 0.509637 0.616591 0.054 Uiso 1 1 calc R U . . .
C13B C -0.5491(4) 0.5051(5) 0.64157(10) 0.038(2) Uani 1 1 d . . . . .
C14B C -0.4933(5) 0.3883(5) 0.65366(9) 0.0355(19) Uani 1 1 d . . . . .
C14K C -0.5665(5) 0.3491(5) 0.65922(12) 0.051(2) Uani 1 1 d . . . . .
H14M H -0.603096 0.387270 0.662758 0.077 Uiso 1 1 calc R U . . .
H14N H -0.555407 0.315040 0.668356 0.077 Uiso 1 1 calc R U . . .
H14O H -0.587655 0.320114 0.650098 0.077 Uiso 1 1 calc R U . . .
C14L C -0.4367(5) 0.3293(5) 0.64740(10) 0.043(2) Uani 1 1 d . . . . .
H14P H -0.458747 0.301981 0.638137 0.064 Uiso 1 1 calc R U . . .
H14Q H -0.424899 0.293677 0.656202 0.064 Uiso 1 1 calc R U . . .
H14R H -0.390348 0.354721 0.643865 0.064 Uiso 1 1 calc R U . . .
C15B C -0.4559(5) 0.4285(4) 0.66836(9) 0.0319(18) Uani 1 1 d . . . . .
C16B C -0.3504(5) 0.5057(4) 0.67794(9) 0.0317(18) Uani 1 1 d . . . . .
H16G H -0.299141 0.484330 0.676628 0.038 Uiso 1 1 calc R U . . .
H16H H -0.370069 0.488625 0.688662 0.038 Uiso 1 1 calc R U . . .
C17B C -0.3444(5) 0.5929(4) 0.67815(9) 0.0304(19) Uani 1 1 d . . . . .
C17K C -0.3073(5) 0.6239(4) 0.66256(9) 0.0322(19) Uani 1 1 d . . . . .
H2 H -0.333693 0.602463 0.652959 0.039 Uiso 1 1 calc R U . . .
HE H -0.314545 0.679300 0.662292 0.039 Uiso 1 1 calc R U . . .
C17L C -0.2239(5) 0.6074(5) 0.66092(10) 0.038(2) Uani 1 1 d . . . . .
H3 H -0.203738 0.634736 0.651307 0.046 Uiso 1 1 calc R U . . .
HF H -0.216793 0.552681 0.658992 0.046 Uiso 1 1 calc R U . . .
C17M C -0.1792(5) 0.6308(4) 0.67623(10) 0.0361(19) Uani 1 1 d . . . . .
H4 H -0.126113 0.614141 0.675052 0.043 Uiso 1 1 calc R U . . .
HG H -0.179419 0.686467 0.677178 0.043 Uiso 1 1 calc R U . . .
C17N C -0.2121(5) 0.5969(5) 0.69153(11) 0.042(2) Uani 1 1 d . . . . .
H5 H -0.184567 0.616398 0.701180 0.050 Uiso 1 1 calc R U . . .
HH H -0.205738 0.541414 0.691239 0.050 Uiso 1 1 calc R U . . .
C17O C -0.2956(5) 0.6158(5) 0.69318(10) 0.037(2) Uani 1 1 d . . . . .
H6 H -0.300771 0.670818 0.694953 0.044 Uiso 1 1 calc R U . . .
HI H -0.315655 0.590009 0.703009 0.044 Uiso 1 1 calc R U . . .
C18B C -0.4245(4) 0.6273(4) 0.67913(9) 0.0304(18) Uani 1 1 d . . . . .
H18J H -0.419397 0.682989 0.679135 0.036 Uiso 1 1 calc R U . . .
H18K H -0.452035 0.613234 0.669046 0.036 Uiso 1 1 calc R U . . .
C19B C -0.4722(5) 0.6054(4) 0.69351(10) 0.0329(19) Uani 1 1 d . . . . .
C20B C -0.5990(4) 0.5604(4) 0.70212(10) 0.0318(18) Uani 1 1 d . . . . .
C20K C -0.6607(5) 0.5157(6) 0.69349(12) 0.049(2) Uani 1 1 d . . . . .
H20R H -0.641809 0.465285 0.690763 0.073 Uiso 1 1 calc R U . . .
H20S H -0.675452 0.541971 0.683425 0.073 Uiso 1 1 calc R U . . .
H20T H -0.704631 0.511173 0.700712 0.073 Uiso 1 1 calc R U . . .
C20L C -0.6287(5) 0.6363(5) 0.70772(11) 0.044(2) Uani 1 1 d . . . . .
H20U H -0.670147 0.628647 0.715498 0.066 Uiso 1 1 calc R U . . .
H20V H -0.647212 0.664715 0.698248 0.066 Uiso 1 1 calc R U . . .
H20W H -0.588062 0.664597 0.713047 0.066 Uiso 1 1 calc R U . . .
C21B C -0.5728(5) 0.5127(4) 0.71689(10) 0.0326(19) Uani 1 1 d . . . . .
C22B C -0.5132(4) 0.3953(5) 0.72598(10) 0.0347(19) Uani 1 1 d . . . . .
H22G H -0.540633 0.349347 0.722540 0.042 Uiso 1 1 calc R U . . .
H22H H -0.534844 0.411660 0.736571 0.042 Uiso 1 1 calc R U . . .
C23B C -0.4303(5) 0.3741(4) 0.72881(9) 0.0323(18) Uani 1 1 d . . . . .
C23K C -0.3979(5) 0.3277(5) 0.71432(10) 0.039(2) Uani 1 1 d . . . . .
H23W H -0.434719 0.288020 0.711306 0.047 Uiso 1 1 calc R U . . .
H23X H -0.391788 0.361403 0.704759 0.047 Uiso 1 1 calc R U . . .
C23L C -0.3237(5) 0.2912(5) 0.71796(11) 0.043(2) Uani 1 1 d . . . . .
H23Y H -0.285240 0.330631 0.719937 0.051 Uiso 1 1 calc R U . . .
HJ H -0.307463 0.260998 0.708393 0.051 Uiso 1 1 calc R U . . .
C23M C -0.3295(6) 0.2396(5) 0.73311(12) 0.057(3) Uani 1 1 d . . . . .
H23Z H -0.365488 0.198042 0.730892 0.068 Uiso 1 1 calc R U . . .
HK H -0.279587 0.217092 0.735487 0.068 Uiso 1 1 calc R U . . .
C23N C -0.3559(5) 0.2841(6) 0.74755(11) 0.048(2) Uani 1 1 d . . . . .
H23 H -0.317680 0.322893 0.750311 0.058 Uiso 1 1 calc R U . . .
HL H -0.361431 0.250211 0.757101 0.058 Uiso 1 1 calc R U . . .
C23O C -0.4309(5) 0.3223(5) 0.74401(10) 0.040(2) Uani 1 1 d . . . . .
H7 H -0.445670 0.352652 0.753671 0.048 Uiso 1 1 calc R U . . .
HM H -0.469882 0.282878 0.742450 0.048 Uiso 1 1 calc R U . . .
C24B C -0.3810(5) 0.4459(4) 0.73079(9) 0.0317(18) Uani 1 1 d . . . . .
H24Q H -0.327821 0.430192 0.732246 0.038 Uiso 1 1 calc R U . . .
H24R H -0.383946 0.475585 0.720546 0.038 Uiso 1 1 calc R U . . .
C25B C -0.4025(5) 0.4960(4) 0.74476(9) 0.0319(19) Uani 1 1 d . . . . .
C26B C -0.4525(6) 0.6194(5) 0.75381(10) 0.045(2) Uani 1 1 d . . . . .
C26K C -0.3809(7) 0.6538(6) 0.76110(13) 0.069(3) Uani 1 1 d . . . . .
H26S H -0.348270 0.613387 0.765232 0.103 Uiso 1 1 calc R U . . .
H26T H -0.394472 0.687666 0.770109 0.103 Uiso 1 1 calc R U . . .
H26U H -0.354039 0.682309 0.752638 0.103 Uiso 1 1 calc R U . . .
C26L C -0.5047(7) 0.6793(5) 0.74594(12) 0.065(3) Uani 1 1 d . . . . .
H26V H -0.517117 0.718067 0.754058 0.098 Uiso 1 1 calc R U . . .
H26W H -0.551233 0.654989 0.742153 0.098 Uiso 1 1 calc R U . . .
H26X H -0.478886 0.702694 0.736633 0.098 Uiso 1 1 calc R U . . .
C27B C -0.4995(6) 0.5787(5) 0.76692(11) 0.044(2) Uani 1 1 d . . . . .
C28B C -0.3284(5) 0.3819(5) 0.52905(9) 0.035(2) Uani 1 1 d . . . . .
C28K C -0.2447(5) 0.3923(5) 0.53236(12) 0.045(2) Uani 1 1 d . . . . .
H28Z H -0.225263 0.433732 0.525614 0.068 Uiso 1 1 calc R U . . .
HN H -0.217709 0.345664 0.529642 0.068 Uiso 1 1 calc R U . . .
HO H -0.237018 0.404246 0.543946 0.068 Uiso 1 1 calc R U . . .
C28L C -0.3403(5) 0.3564(5) 0.51166(11) 0.049(2) Uani 1 1 d . . . . .
H28 H -0.394484 0.354106 0.509327 0.074 Uiso 1 1 calc R U . . .
HP H -0.318013 0.306199 0.510174 0.074 Uiso 1 1 calc R U . . .
HQ H -0.316090 0.392157 0.504175 0.074 Uiso 1 1 calc R U . . .
C28M C -0.3662(6) 0.3272(5) 0.54080(12) 0.051(2) Uani 1 1 d . . . . .
H8 H -0.356410 0.343106 0.552084 0.077 Uiso 1 1 calc R U . . .
HR H -0.345783 0.276384 0.539088 0.077 Uiso 1 1 calc R U . . .
HS H -0.420710 0.326806 0.538794 0.077 Uiso 1 1 calc R U . . .
O1C O -0.0819(3) 0.0866(3) 0.53321(7) 0.0457(15) Uani 1 1 d . . . . .
O2C O -0.1004(3) 0.0532(3) 0.56017(7) 0.0393(13) Uani 1 1 d . . . . .
O3C O 0.0102(3) -0.0859(3) 0.58282(7) 0.0393(14) Uani 1 1 d . . . . .
O4C O 0.0063(3) 0.1115(3) 0.61480(7) 0.0436(14) Uani 1 1 d . . . . .
O5C O -0.1133(3) -0.0129(3) 0.63522(7) 0.0446(15) Uani 1 1 d . . . . .
O6C O 0.1187(3) -0.0581(3) 0.65721(7) 0.0420(14) Uani 1 1 d . . . . .
O7C O 0.0268(3) 0.0488(3) 0.68630(7) 0.0421(14) Uani 1 1 d . . . . .
O8C O 0.0055(3) -0.1652(3) 0.70913(7) 0.0373(13) Uani 1 1 d . . . . .
O9C O 0.1483(3) -0.0773(3) 0.73290(7) 0.0459(15) Uani 1 1 d . . . . .
O10C O -0.0612(4) -0.0334(4) 0.76125(7) 0.0554(18) Uani 1 1 d . . . . .
O11C O 0.1032(4) -0.0827(4) 0.76463(7) 0.0511(16) Uani 1 1 d . . . . .
H11C H 0.108208 -0.084703 0.754420 0.077 Uiso 1 1 calc R U . . .
O12C O 0.0395(5) -0.1424(4) 0.78392(8) 0.066(2) Uani 1 1 d . . . . .
N1C N -0.0303(4) -0.0186(4) 0.54263(8) 0.0346(16) Uani 1 1 d . . . . .
H1C H -0.009645 -0.020116 0.532841 0.041 Uiso 1 1 calc R U . . .
N2C N 0.0720(4) 0.0045(4) 0.56799(8) 0.0328(15) Uani 1 1 d . . . . .
H2C H 0.076710 0.026342 0.558374 0.039 Uiso 1 1 calc R U . . .
N3C N -0.0742(4) 0.0643(4) 0.59591(8) 0.0409(17) Uani 1 1 d . . . . .
H3C H -0.081413 0.054614 0.585465 0.049 Uiso 1 1 calc R U . . .
N4C N -0.0401(4) -0.0646(4) 0.61531(8) 0.0403(17) Uani 1 1 d . . . . .
H4C H -0.024200 -0.060035 0.605153 0.048 Uiso 1 1 calc R U . . .
N5C N 0.0580(4) 0.0373(4) 0.64385(8) 0.0355(16) Uani 1 1 d . . . . .
H5C H 0.040737 0.052709 0.634326 0.043 Uiso 1 1 calc R U . . .
N6C N -0.0501(4) -0.0084(3) 0.66821(8) 0.0335(15) Uani 1 1 d . . . . .
H6C H -0.059557 -0.017317 0.657822 0.040 Uiso 1 1 calc R U . . .
N7C N 0.0902(4) -0.1115(3) 0.69190(8) 0.0316(15) Uani 1 1 d . . . . .
H7C H 0.097489 -0.093692 0.681978 0.038 Uiso 1 1 calc R U . . .
N8C N 0.0786(4) -0.0002(4) 0.71682(8) 0.0383(17) Uani 1 1 d D . . . .
H8C H 0.054673 0.004981 0.707455 0.046 Uiso 1 1 calc R U . A 1
N9C N -0.0161(4) -0.1169(5) 0.74340(8) 0.050(2) Uani 1 1 d . . . . .
H9C H -0.008492 -0.128273 0.733047 0.060 Uiso 1 1 calc R U . . .
C1C C -0.0738(5) 0.0408(5) 0.54646(10) 0.0352(19) Uani 1 1 d . . . . .
C2C C -0.0155(5) -0.0812(4) 0.55389(10) 0.0338(19) Uani 1 1 d . . . . .
C2Q C 0.0409(5) -0.1339(5) 0.54591(10) 0.040(2) Uani 1 1 d . . . . .
H2QA H 0.089527 -0.108142 0.544767 0.060 Uiso 1 1 calc R U . . .
H2QB H 0.022350 -0.148736 0.535078 0.060 Uiso 1 1 calc R U . . .
H2QC H 0.047209 -0.179000 0.552723 0.060 Uiso 1 1 calc R U . . .
C2R C -0.0890(5) -0.1221(5) 0.55803(11) 0.045(2) Uani 1 1 d . . . . .
H2RA H -0.079076 -0.161074 0.566268 0.068 Uiso 1 1 calc R U . . .
H2RB H -0.109397 -0.145665 0.548128 0.068 Uiso 1 1 calc R U . . .
H2RC H -0.125651 -0.085811 0.562363 0.068 Uiso 1 1 calc R U . . .
C3C C 0.0227(4) -0.0526(4) 0.56960(9) 0.0285(17) Uani 1 1 d . . . . .
C4C C 0.1181(5) 0.0319(4) 0.58162(10) 0.037(2) Uani 1 1 d . . . . .
H4CA H 0.171310 0.017454 0.579612 0.044 Uiso 1 1 calc R U . . .
H4CB H 0.101567 0.006315 0.591768 0.044 Uiso 1 1 calc R U . . .
C5C C 0.1144(5) 0.1181(4) 0.58433(9) 0.0324(18) Uani 1 1 d . . . . .
C5Q C 0.1451(5) 0.1603(5) 0.56929(10) 0.039(2) Uani 1 1 d . . . . .
H5QA H 0.117523 0.143008 0.559456 0.047 Uiso 1 1 calc R U . . .
H5QB H 0.135048 0.214926 0.570642 0.047 Uiso 1 1 calc R U . . .
C5R C 0.2292(5) 0.1490(5) 0.56653(10) 0.045(2) Uani 1 1 d . . . . .
H5RA H 0.238486 0.095991 0.563251 0.054 Uiso 1 1 calc R U . . .
H5RB H 0.246040 0.181952 0.557458 0.054 Uiso 1 1 calc R U . . .
C5S C 0.2754(6) 0.1667(6) 0.58171(11) 0.053(2) Uani 1 1 d . . . . .
H5SA H 0.328448 0.151692 0.579800 0.064 Uiso 1 1 calc R U . . .
H5SB H 0.274417 0.221823 0.583669 0.064 Uiso 1 1 calc R U . . .
C5T C 0.2461(5) 0.1265(5) 0.59680(11) 0.044(2) Uani 1 1 d . . . . .
H5TA H 0.273398 0.145320 0.606553 0.053 Uiso 1 1 calc R U . . .
H5TB H 0.256429 0.071745 0.595789 0.053 Uiso 1 1 calc R U . . .
C5U C 0.1617(5) 0.1386(5) 0.59916(10) 0.045(2) Uani 1 1 d . . . . .
H5UA H 0.144581 0.107955 0.608588 0.054 Uiso 1 1 calc R U . . .
H5UB H 0.152713 0.192304 0.601883 0.054 Uiso 1 1 calc R U . . .
C6C C 0.0298(5) 0.1418(5) 0.58655(10) 0.0356(19) Uani 1 1 d . . . . .
H6CA H 0.028152 0.197129 0.588225 0.043 Uiso 1 1 calc R U . . .
H6CB H 0.002852 0.130940 0.576202 0.043 Uiso 1 1 calc R U . . .
C7C C -0.0132(5) 0.1052(5) 0.60027(10) 0.0365(19) Uani 1 1 d . . . . .
C8C C -0.1287(5) 0.0354(6) 0.60770(10) 0.048(2) Uani 1 1 d . . . . .
C8Q C -0.1845(6) -0.0153(7) 0.59839(12) 0.063(3) Uani 1 1 d . . . . .
H8QA H -0.225508 -0.030433 0.605747 0.095 Uiso 1 1 calc R U . . .
H8QB H -0.158191 -0.060334 0.594415 0.095 Uiso 1 1 calc R U . . .
H8QC H -0.205485 0.012586 0.589086 0.095 Uiso 1 1 calc R U . . .
C8R C -0.1706(6) 0.1002(7) 0.61607(12) 0.064(3) Uani 1 1 d . . . . .
H8RA H -0.198391 0.129400 0.607850 0.096 Uiso 1 1 calc R U . . .
H8RB H -0.134189 0.133120 0.621600 0.096 Uiso 1 1 calc R U . . .
H8RC H -0.206107 0.079724 0.624118 0.096 Uiso 1 1 calc R U . . .
C9C C -0.0924(5) -0.0168(5) 0.62077(10) 0.039(2) Uani 1 1 d . . . . .
C10C C -0.0083(5) -0.1238(5) 0.62541(11) 0.047(2) Uani 1 1 d . . . . .
H10C H -0.032206 -0.172426 0.622436 0.056 Uiso 1 1 calc R U . . .
H10D H -0.020652 -0.113331 0.637004 0.056 Uiso 1 1 calc R U . . .
C11C C 0.0761(6) -0.1317(5) 0.62377(10) 0.048(2) Uani 1 1 d . . . . .
H11E H 0.088174 -0.147812 0.612469 0.057 Uiso 1 1 calc R U . . .
H11F H 0.093785 -0.171681 0.631304 0.057 Uiso 1 1 calc R U . . .
C12C C 0.1186(5) -0.0585(5) 0.62753(10) 0.042(2) Uani 1 1 d . . . . .
H12C H 0.173603 -0.068358 0.627161 0.051 Uiso 1 1 calc R U . . .
H12D H 0.106708 -0.020544 0.619031 0.051 Uiso 1 1 calc R U . . .
C13C C 0.0977(5) -0.0271(5) 0.64431(10) 0.039(2) Uani 1 1 d . . . . .
C14C C 0.0416(5) 0.0834(4) 0.65829(10) 0.0352(19) Uani 1 1 d . . . . .
C14Q C 0.1146(5) 0.1212(5) 0.66441(11) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.135239 0.153597 0.655772 0.075 Uiso 1 1 calc R U . . .
H14B H 0.151689 0.082296 0.667252 0.075 Uiso 1 1 calc R U . . .
H14C H 0.103458 0.151830 0.674098 0.075 Uiso 1 1 calc R U . . .
C14R C -0.0156(5) 0.1434(4) 0.65335(10) 0.043(2) Uani 1 1 d . . . . .
H14D H -0.027037 0.175502 0.662796 0.064 Uiso 1 1 calc R U . . .
H14E H -0.062026 0.118906 0.649554 0.064 Uiso 1 1 calc R U . . .
H14F H 0.005347 0.174399 0.644518 0.064 Uiso 1 1 calc R U . . .
C15C C 0.0066(5) 0.0373(4) 0.67206(10) 0.0337(19) Uani 1 1 d . . . . .
C16C C -0.0977(5) -0.0445(4) 0.68066(10) 0.0334(19) Uani 1 1 d . . . . .
H16C H -0.149257 -0.023382 0.679747 0.040 Uiso 1 1 calc R U . . .
H16D H -0.078002 -0.030485 0.691579 0.040 Uiso 1 1 calc R U . . .
C17C C -0.1034(5) -0.1300(4) 0.67987(9) 0.0301(18) Uani 1 1 d . . . . .
C17Q C -0.1402(4) -0.1558(4) 0.66340(9) 0.0329(18) Uani 1 1 d . . . . .
H17K H -0.112392 -0.132247 0.654215 0.039 Uiso 1 1 calc R U . . .
H17L H -0.134749 -0.211168 0.662361 0.039 Uiso 1 1 calc R U . . .
C17R C -0.2248(5) -0.1351(5) 0.66189(11) 0.041(2) Uani 1 1 d . . . . .
H17M H -0.229946 -0.079576 0.661108 0.049 Uiso 1 1 calc R U . . .
H17N H -0.245378 -0.157330 0.651711 0.049 Uiso 1 1 calc R U . . .
C17S C -0.2704(5) -0.1632(5) 0.67633(10) 0.039(2) Uani 1 1 d . . . . .
H17O H -0.272133 -0.219029 0.676087 0.047 Uiso 1 1 calc R U . . .
H17P H -0.322762 -0.144241 0.675423 0.047 Uiso 1 1 calc R U . . .
C17T C -0.2364(5) -0.1371(5) 0.69276(11) 0.042(2) Uani 1 1 d . . . . .
H17Q H -0.241745 -0.081654 0.693695 0.051 Uiso 1 1 calc R U . . .
H17R H -0.265127 -0.160390 0.701843 0.051 Uiso 1 1 calc R U . . .
C17U C -0.1527(5) -0.1583(5) 0.69443(10) 0.0360(19) Uani 1 1 d . . . . .
H17S H -0.148314 -0.213872 0.695205 0.043 Uiso 1 1 calc R U . . .
H17T H -0.132806 -0.136549 0.704725 0.043 Uiso 1 1 calc R U . . .
C18C C -0.0246(4) -0.1647(4) 0.68036(9) 0.0318(18) Uani 1 1 d . . . . .
H18C H -0.029854 -0.220263 0.679642 0.038 Uiso 1 1 calc R U . . .
H18D H 0.003188 -0.147932 0.670492 0.038 Uiso 1 1 calc R U . . .
C18Q C 0.2116(5) -0.0553(5) 0.69580(11) 0.048(2) Uani 1 1 d . . . . .
H18E H 0.192575 -0.004401 0.693573 0.072 Uiso 1 1 calc R U . . .
H18F H 0.226865 -0.079218 0.685505 0.072 Uiso 1 1 calc R U . . .
H18G H 0.255235 -0.052170 0.703146 0.072 Uiso 1 1 calc R U . . .
C19C C 0.0230(4) -0.1466(4) 0.69518(10) 0.0315(18) Uani 1 1 d . . . . .
C20C C 0.1498(4) -0.1021(4) 0.70384(10) 0.0311(18) Uani 1 1 d . . . . .
C20R C 0.1821(5) -0.1783(5) 0.70881(12) 0.051(2) Uani 1 1 d . . . . .
H20G H 0.225242 -0.170672 0.716125 0.076 Uiso 1 1 calc R U . . .
H20H H 0.198563 -0.205681 0.699026 0.076 Uiso 1 1 calc R U . . .
H20I H 0.143176 -0.207637 0.714488 0.076 Uiso 1 1 calc R U . . .
C21C C 0.1240(5) -0.0595(4) 0.71941(10) 0.0319(18) Uani 1 1 d . . . . .
C25C C -0.0485(5) -0.0500(6) 0.74719(10) 0.050(3) Uani 1 1 d D . . . .
C26C C 0.0073(7) -0.1720(5) 0.75626(12) 0.057(3) Uani 1 1 d . . . . .
C26Q C 0.0599(9) -0.2293(6) 0.74813(13) 0.084(4) Uani 1 1 d . . . . .
H26G H 0.035345 -0.250178 0.738386 0.125 Uiso 1 1 calc R U . . .
H26H H 0.071051 -0.270106 0.755846 0.125 Uiso 1 1 calc R U . . .
H26I H 0.106978 -0.204230 0.744946 0.125 Uiso 1 1 calc R U . . .
C26R C -0.0656(9) -0.2088(9) 0.76275(14) 0.103(5) Uani 1 1 d . . . . .
H26J H -0.101007 -0.169333 0.766160 0.155 Uiso 1 1 calc R U . . .
H26K H -0.053477 -0.241031 0.772130 0.155 Uiso 1 1 calc R U . . .
H26L H -0.088535 -0.239346 0.754088 0.155 Uiso 1 1 calc R U . . .
C27C C 0.0485(6) -0.1308(5) 0.76934(12) 0.047(2) Uani 1 1 d . . . . .
C28C C -0.1200(5) 0.1615(5) 0.53435(11) 0.043(2) Uani 1 1 d . . . . .
C28Q C -0.0813(7) 0.2107(6) 0.54717(15) 0.078(4) Uani 1 1 d . . . . .
H28J H -0.102734 0.261665 0.546828 0.116 Uiso 1 1 calc R U . . .
H28K H -0.027119 0.213103 0.544861 0.116 Uiso 1 1 calc R U . . .
H28L H -0.089329 0.188868 0.558049 0.116 Uiso 1 1 calc R U . . .
C28R C -0.2023(6) 0.1500(6) 0.53819(15) 0.066(3) Uani 1 1 d . . . . .
H28M H -0.207288 0.124810 0.548809 0.099 Uiso 1 1 calc R U . . .
H28N H -0.225457 0.118715 0.529674 0.099 Uiso 1 1 calc R U . . .
H28O H -0.227805 0.199087 0.538594 0.099 Uiso 1 1 calc R U . . .
C28S C -0.1093(7) 0.1928(7) 0.51723(12) 0.069(3) Uani 1 1 d . . . . .
H28P H -0.133323 0.242543 0.516470 0.104 Uiso 1 1 calc R U . . .
H28Q H -0.132447 0.158551 0.509270 0.104 Uiso 1 1 calc R U . . .
H28R H -0.055280 0.197653 0.514901 0.104 Uiso 1 1 calc R U . . .
C22C C 0.0697(8) 0.0560(7) 0.72986(14) 0.029(3) Uiso 0.65 1 d D . P B 1
H22C H 0.100174 0.101112 0.727165 0.034 Uiso 0.65 1 calc R U P B 1
H22D H 0.089143 0.034778 0.740239 0.034 Uiso 0.65 1 calc R U P B 1
C23C C -0.0137(7) 0.0799(6) 0.73226(12) 0.024(3) Uiso 0.65 1 d D . P B 1
C23Q C -0.0401(6) 0.1301(7) 0.71816(15) 0.035(3) Uiso 0.65 1 d D . P B 1
H23A H -0.046520 0.098627 0.708244 0.043 Uiso 0.65 1 calc R U P B 1
H23B H -0.000604 0.168071 0.715812 0.043 Uiso 0.65 1 calc R U P B 1
C23R C -0.1145(8) 0.1708(8) 0.72178(17) 0.050(4) Uiso 0.65 1 d D . P B 1
H23C H -0.126679 0.205271 0.712609 0.060 Uiso 0.65 1 calc R U P B 1
H23D H -0.155679 0.133353 0.722692 0.060 Uiso 0.65 1 calc R U P B 1
C23S C -0.1093(10) 0.2162(8) 0.73767(16) 0.058(4) Uiso 0.65 1 d D . P B 1
H23E H -0.071562 0.257010 0.736432 0.070 Uiso 0.65 1 calc R U P B 1
H23F H -0.158741 0.239526 0.740118 0.070 Uiso 0.65 1 calc R U P B 1
C23T C -0.0865(8) 0.1649(8) 0.75151(18) 0.054(4) Uiso 0.65 1 d D . P B 1
H23G H -0.081638 0.194989 0.761658 0.064 Uiso 0.65 1 calc R U P B 1
H23H H -0.126681 0.126901 0.753277 0.064 Uiso 0.65 1 calc R U P B 1
C23U C -0.0132(7) 0.1250(7) 0.74821(14) 0.037(3) Uiso 0.65 1 d D . P B 1
H23I H -0.002216 0.090320 0.757410 0.045 Uiso 0.65 1 calc R U P B 1
H23J H 0.027944 0.162775 0.747740 0.045 Uiso 0.65 1 calc R U P B 1
C24C C -0.0639(6) 0.0083(7) 0.73302(13) 0.021(2) Uiso 0.65 1 d D . P B 1
H24M H -0.058670 -0.018738 0.722475 0.025 Uiso 0.65 1 calc R U P B 1
H24N H -0.117158 0.024837 0.733882 0.025 Uiso 0.65 1 calc R U P B 1
C1N C -0.0634(16) 0.1016(15) 0.7471(3) 0.049(6) Uiso 0.35 1 d . . P B 2
H1NA H -0.117539 0.098430 0.750040 0.059 Uiso 0.35 1 calc R U P B 2
H1NB H -0.033599 0.081628 0.756387 0.059 Uiso 0.35 1 calc R U P B 2
C1O C -0.0480(14) 0.0528(14) 0.7315(3) 0.030(5) Uiso 0.35 1 d D . P B 2
C1P C -0.0846(16) -0.0242(15) 0.7321(3) 0.050(7) Uiso 0.35 1 d D . P B 2
H1PA H -0.140153 -0.021253 0.733077 0.060 Uiso 0.35 1 calc R U P B 2
H1PB H -0.070778 -0.055849 0.722540 0.060 Uiso 0.35 1 calc R U P B 2
C1Q C -0.0853(16) 0.0889(15) 0.7163(3) 0.052(7) Uiso 0.35 1 d . . P B 2
H1QA H -0.140795 0.084565 0.717354 0.063 Uiso 0.35 1 calc R U P B 2
H1QB H -0.069948 0.060178 0.706456 0.063 Uiso 0.35 1 calc R U P B 2
C1R C -0.064(2) 0.1743(18) 0.7138(4) 0.066(8) Uiso 0.35 1 d . . P B 2
H1RA H -0.009793 0.178192 0.711117 0.079 Uiso 0.35 1 calc R U P B 2
H1RB H -0.093008 0.194550 0.704376 0.079 Uiso 0.35 1 calc R U P B 2
C1S C 0.0373(16) 0.0484(13) 0.7291(3) 0.037(7) Uiso 0.35 1 d D . P B 2
H1SA H 0.053993 0.100749 0.726914 0.045 Uiso 0.35 1 calc R U P B 2
H1SB H 0.058294 0.034628 0.739904 0.045 Uiso 0.35 1 calc R U P B 2
C20 C -0.042(2) 0.183(2) 0.7441(5) 0.082(10) Uiso 0.35 1 d . . P B 2
H20J H 0.013167 0.185817 0.742512 0.099 Uiso 0.35 1 calc R U P B 2
H20K H -0.054566 0.212596 0.753990 0.099 Uiso 0.35 1 calc R U P B 2
C23 C -0.0810(18) 0.2223(17) 0.7290(4) 0.061(8) Uiso 0.35 1 d . . P B 2
H23K H -0.136136 0.225769 0.730779 0.073 Uiso 0.35 1 calc R U P B 2
H23L H -0.060794 0.273965 0.727546 0.073 Uiso 0.35 1 calc R U P B 2
O1D O 0.1321(3) 0.4119(3) 0.71957(7) 0.0409(14) Uani 1 1 d . . . . .
O2D O 0.1520(3) 0.4446(3) 0.69294(7) 0.0360(13) Uani 1 1 d . . . . .
O3D O 0.0419(3) 0.5837(3) 0.67018(6) 0.0396(14) Uani 1 1 d . . . . .
O4D O 0.0467(3) 0.3864(3) 0.63807(6) 0.0434(14) Uani 1 1 d . . . . .
O5D O 0.1656(3) 0.5109(3) 0.61748(7) 0.0447(15) Uani 1 1 d . . . . .
O6D O -0.0673(3) 0.5559(3) 0.59563(6) 0.0426(14) Uani 1 1 d . . . . .
O7D O 0.0235(3) 0.4497(3) 0.56657(7) 0.0402(14) Uani 1 1 d . . . . .
O8D O 0.0433(3) 0.6643(3) 0.54386(7) 0.0383(13) Uani 1 1 d . . . . .
O9D O -0.0994(3) 0.5740(3) 0.52029(7) 0.0439(15) Uani 1 1 d . . . . .
O10D O 0.1103(4) 0.5324(4) 0.49173(7) 0.0585(18) Uani 1 1 d . . . . .
O11D O -0.0548(4) 0.5847(4) 0.48854(7) 0.0467(15) Uani 1 1 d . . . . .
H11D H -0.065960 0.592832 0.498378 0.070 Uiso 1 1 calc R U . . .
O12D O 0.0130(4) 0.6415(4) 0.46970(7) 0.0577(18) Uani 1 1 d . . . . .
N1D N 0.0808(4) 0.5165(3) 0.71034(8) 0.0321(15) Uani 1 1 d . . . . .
H1D H 0.059930 0.518420 0.720102 0.038 Uiso 1 1 calc R U . . .
N2D N -0.0191(4) 0.4947(3) 0.68460(8) 0.0312(15) Uani 1 1 d . . . . .
H2D H -0.024402 0.472983 0.694216 0.037 Uiso 1 1 calc R U . . .
N3D N 0.1261(4) 0.4341(4) 0.65664(8) 0.0387(17) Uani 1 1 d . . . . .
H3D H 0.133721 0.443967 0.667059 0.046 Uiso 1 1 calc R U . . .
N4D N 0.0921(4) 0.5623(4) 0.63702(8) 0.0418(18) Uani 1 1 d . . . . .
H4D H 0.076743 0.558933 0.647238 0.050 Uiso 1 1 calc R U . . .
N5D N -0.0069(4) 0.4608(4) 0.60902(8) 0.0348(16) Uani 1 1 d . . . . .
H5D H 0.011775 0.446205 0.618485 0.042 Uiso 1 1 calc R U . . .
N6D N 0.1014(4) 0.5079(4) 0.58447(8) 0.0335(16) Uani 1 1 d . . . . .
H6D H 0.110978 0.517434 0.594828 0.040 Uiso 1 1 calc R U . . .
N7D N -0.0388(3) 0.6099(4) 0.56105(8) 0.0301(15) Uani 1 1 d . . . . .
H7D H -0.045488 0.591240 0.570924 0.036 Uiso 1 1 calc R U . . .
N8D N -0.0270(4) 0.4989(4) 0.53619(8) 0.0401(17) Uani 1 1 d D . . . .
H8D H -0.000669 0.494688 0.545277 0.048 Uiso 0.65 1 calc R U P C 1
H8DA H -0.015101 0.488164 0.546386 0.048 Uiso 0.35 1 calc R U P D 2
N9D N 0.0657(5) 0.6149(5) 0.51038(9) 0.053(2) Uani 1 1 d . . . . .
H9D H 0.057306 0.625120 0.520754 0.063 Uiso 1 1 calc R U . . .
C1D C 0.1238(4) 0.4567(4) 0.70643(10) 0.0312(18) Uani 1 1 d . . . . .
C2D C 0.0674(5) 0.5786(4) 0.69886(9) 0.0310(18) Uani 1 1 d . . . . .
C2V C 0.0127(5) 0.6330(5) 0.70721(11) 0.044(2) Uani 1 1 d . . . . .
H2VA H -0.033453 0.605945 0.710227 0.065 Uiso 1 1 calc R U . . .
H2VB H 0.000199 0.674220 0.699685 0.065 Uiso 1 1 calc R U . . .
H2VC H 0.036343 0.653788 0.717075 0.065 Uiso 1 1 calc R U . . .
C2W C 0.1411(5) 0.6203(5) 0.69545(11) 0.045(2) Uani 1 1 d . . . . .
H2WA H 0.161769 0.639793 0.705739 0.068 Uiso 1 1 calc R U . . .
H2WB H 0.131453 0.662393 0.687956 0.068 Uiso 1 1 calc R U . . .
H2WC H 0.177410 0.585500 0.690462 0.068 Uiso 1 1 calc R U . . .
C3D C 0.0303(4) 0.5513(4) 0.68324(10) 0.0315(19) Uani 1 1 d . . . . .
C4D C -0.0650(5) 0.4667(4) 0.67097(9) 0.0325(19) Uani 1 1 d . . . . .
H4DA H -0.048219 0.491992 0.660797 0.039 Uiso 1 1 calc R U . . .
H4DB H -0.118179 0.481255 0.672900 0.039 Uiso 1 1 calc R U . . .
C5D C -0.0615(5) 0.3804(4) 0.66831(9) 0.0348(19) Uani 1 1 d . . . . .
C5V C -0.0930(5) 0.3373(5) 0.68314(10) 0.0370(19) Uani 1 1 d . . . . .
H5VA H -0.083944 0.282618 0.681609 0.044 Uiso 1 1 calc R U . . .
H5VB H -0.065606 0.353414 0.693101 0.044 Uiso 1 1 calc R U . . .
C5W C -0.1773(5) 0.3507(5) 0.68558(11) 0.043(2) Uani 1 1 d . . . . .
H5WA H -0.195274 0.319418 0.694837 0.052 Uiso 1 1 calc R U . . .
H5WB H -0.185714 0.404306 0.688478 0.052 Uiso 1 1 calc R U . . .
C5X C -0.2232(5) 0.3317(5) 0.67039(12) 0.052(2) Uani 1 1 d . . . . .
H5XA H -0.221248 0.276579 0.668394 0.062 Uiso 1 1 calc R U . . .
H5XB H -0.276642 0.345922 0.672177 0.062 Uiso 1 1 calc R U . . .
C5Y C -0.1928(5) 0.3732(5) 0.65557(11) 0.045(2) Uani 1 1 d . . . . .
H5YA H -0.220094 0.356152 0.645670 0.054 Uiso 1 1 calc R U . . .
H5YB H -0.201919 0.427987 0.656890 0.054 Uiso 1 1 calc R U . . .
C5Z C -0.1093(5) 0.3596(5) 0.65332(10) 0.040(2) Uani 1 1 d . . . . .
H5ZA H -0.091492 0.389371 0.643826 0.047 Uiso 1 1 calc R U . . .
H5ZB H -0.101214 0.305556 0.650748 0.047 Uiso 1 1 calc R U . . .
C6D C 0.0220(5) 0.3558(4) 0.66617(9) 0.0358(19) Uani 1 1 d . . . . .
H6DA H 0.048983 0.365936 0.676548 0.043 Uiso 1 1 calc R U . . .
H6DB H 0.023128 0.300607 0.664332 0.043 Uiso 1 1 calc R U . . .
C7D C 0.0649(5) 0.3936(5) 0.65240(9) 0.0343(19) Uani 1 1 d . . . . .
C8D C 0.1807(5) 0.4623(5) 0.64461(10) 0.044(2) Uani 1 1 d . . . . .
C8V C 0.2369(5) 0.5097(7) 0.65441(11) 0.064(3) Uani 1 1 d . . . . .
H8VA H 0.210086 0.550773 0.659940 0.096 Uiso 1 1 calc R U . . .
H8VB H 0.274892 0.530823 0.647004 0.096 Uiso 1 1 calc R U . . .
H8VC H 0.261778 0.477716 0.662585 0.096 Uiso 1 1 calc R U . . .
C8W C 0.2213(6) 0.3996(7) 0.63650(11) 0.066(3) Uani 1 1 d . . . . .
H8WA H 0.241022 0.364956 0.644808 0.098 Uiso 1 1 calc R U . . .
H8WB H 0.263254 0.419977 0.630046 0.098 Uiso 1 1 calc R U . . .
H8WC H 0.186538 0.372435 0.629275 0.098 Uiso 1 1 calc R U . . .
C9D C 0.1437(5) 0.5128(5) 0.63187(10) 0.039(2) Uani 1 1 d . . . . .
C10D C 0.0598(5) 0.6209(5) 0.62698(11) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.071604 0.610072 0.615370 0.057 Uiso 1 1 calc R U . . .
H10B H 0.083756 0.669569 0.629837 0.057 Uiso 1 1 calc R U . . .
C11D C -0.0261(5) 0.6288(6) 0.62883(11) 0.049(2) Uani 1 1 d . . . . .
H11A H -0.037730 0.645839 0.640091 0.059 Uiso 1 1 calc R U . . .
H11B H -0.044388 0.668031 0.621172 0.059 Uiso 1 1 calc R U . . .
C12D C -0.0673(5) 0.5568(5) 0.62555(10) 0.045(2) Uani 1 1 d . . . . .
H12A H -0.122354 0.566094 0.626228 0.055 Uiso 1 1 calc R U . . .
H12B H -0.053964 0.519324 0.634047 0.055 Uiso 1 1 calc R U . . .
C13D C -0.0484(5) 0.5246(5) 0.60869(10) 0.037(2) Uani 1 1 d . . . . .
C13V C -0.0634(5) 0.3763(5) 0.58882(11) 0.050(2) Uani 1 1 d . . . . .
H13A H -0.052476 0.342411 0.579634 0.076 Uiso 1 1 calc R U . . .
H13B H -0.099420 0.414997 0.585312 0.076 Uiso 1 1 calc R U . . .
H13C H -0.085065 0.347187 0.597867 0.076 Uiso 1 1 calc R U . . .
C13W C 0.0679(5) 0.3546(5) 0.59952(10) 0.045(2) Uani 1 1 d . . . . .
H13D H 0.046339 0.321524 0.607916 0.067 Uiso 1 1 calc R U . . .
H13E H 0.112742 0.379893 0.603906 0.067 Uiso 1 1 calc R U . . .
H13F H 0.082183 0.324379 0.589953 0.067 Uiso 1 1 calc R U . . .
C14D C 0.0093(5) 0.4139(4) 0.59446(9) 0.0354(19) Uani 1 1 d . . . . .
C15D C 0.0439(5) 0.4608(4) 0.58083(10) 0.0307(18) Uani 1 1 d . . . . .
C16D C 0.1483(5) 0.5434(5) 0.57213(10) 0.036(2) Uani 1 1 d . . . . .
H16A H 0.127875 0.529951 0.561236 0.043 Uiso 1 1 calc R U . . .
H16B H 0.199596 0.521598 0.572901 0.043 Uiso 1 1 calc R U . . .
C17D C 0.1549(4) 0.6286(4) 0.57308(9) 0.0285(17) Uani 1 1 d . . . . .
C17V C 0.1931(4) 0.6531(5) 0.58914(10) 0.0333(19) Uani 1 1 d . . . . .
H17A H 0.187906 0.708489 0.590245 0.040 Uiso 1 1 calc R U . . .
H17B H 0.165638 0.629671 0.598383 0.040 Uiso 1 1 calc R U . . .
C17W C 0.2759(4) 0.6331(5) 0.59067(10) 0.0365(19) Uani 1 1 d . . . . .
H17C H 0.281407 0.577561 0.591447 0.044 Uiso 1 1 calc R U . . .
H17D H 0.296624 0.655563 0.600804 0.044 Uiso 1 1 calc R U . . .
C17X C 0.3205(5) 0.6620(5) 0.57592(10) 0.040(2) Uani 1 1 d . . . . .
H17E H 0.321431 0.717854 0.576150 0.049 Uiso 1 1 calc R U . . .
H17F H 0.373275 0.643917 0.576698 0.049 Uiso 1 1 calc R U . . .
C17Y C 0.2875(5) 0.6364(5) 0.56012(10) 0.038(2) Uani 1 1 d . . . . .
H17G H 0.293704 0.581005 0.559154 0.045 Uiso 1 1 calc R U . . .
H17H H 0.315465 0.660154 0.550982 0.045 Uiso 1 1 calc R U . . .
C17Z C 0.2027(5) 0.6564(5) 0.55861(10) 0.0329(19) Uani 1 1 d . . . . .
H17I H 0.197572 0.711837 0.557720 0.040 Uiso 1 1 calc R U . . .
H17J H 0.182725 0.633910 0.548398 0.040 Uiso 1 1 calc R U . . .
C18D C 0.0750(4) 0.6632(4) 0.57268(9) 0.0309(18) Uani 1 1 d . . . . .
H18A H 0.047836 0.646122 0.582603 0.037 Uiso 1 1 calc R U . . .
H18B H 0.080176 0.718677 0.573451 0.037 Uiso 1 1 calc R U . . .
C19D C 0.0262(5) 0.6456(4) 0.55803(9) 0.0298(18) Uani 1 1 d . . . . .
C20D C -0.1001(5) 0.5993(5) 0.54905(10) 0.038(2) Uani 1 1 d . . . . .
C20V C -0.1602(5) 0.5511(5) 0.55735(11) 0.046(2) Uani 1 1 d . . . . .
H20A H -0.179289 0.577530 0.567039 0.070 Uiso 1 1 calc R U . . .
H20B H -0.138072 0.502761 0.560648 0.070 Uiso 1 1 calc R U . . .
H20C H -0.201811 0.542086 0.549702 0.070 Uiso 1 1 calc R U . . .
C20W C -0.1330(5) 0.6752(5) 0.54450(11) 0.041(2) Uani 1 1 d . . . . .
H20D H -0.167169 0.669215 0.535158 0.062 Uiso 1 1 calc R U . . .
H20E H -0.092162 0.709929 0.541570 0.062 Uiso 1 1 calc R U . . .
H20F H -0.161110 0.695662 0.553835 0.062 Uiso 1 1 calc R U . . .
C21D C -0.0727(5) 0.5573(5) 0.53375(11) 0.0355(19) Uani 1 1 d . . . . .
C25D C 0.0986(5) 0.5484(7) 0.50631(12) 0.057(3) Uani 1 1 d D . . . .
C26D C 0.0440(7) 0.6699(6) 0.49800(11) 0.061(3) Uani 1 1 d . . . . .
C26V C -0.0099(8) 0.7283(6) 0.50527(12) 0.078(4) Uani 1 1 d . . . . .
H26A H -0.038250 0.752731 0.496446 0.117 Uiso 1 1 calc R U . . .
H26B H 0.019137 0.766374 0.511275 0.117 Uiso 1 1 calc R U . . .
H26C H -0.045057 0.703202 0.512754 0.117 Uiso 1 1 calc R U . . .
C26W C 0.1141(8) 0.7103(9) 0.49060(13) 0.098(5) Uani 1 1 d . . . . .
H26D H 0.147235 0.672871 0.485462 0.146 Uiso 1 1 calc R U . . .
H26E H 0.141688 0.736504 0.499306 0.146 Uiso 1 1 calc R U . . .
H26F H 0.097628 0.746987 0.482365 0.146 Uiso 1 1 calc R U . . .
C27D C 0.0007(6) 0.6311(5) 0.48401(11) 0.051(3) Uani 1 1 d . . . . .
C28D C 0.1692(5) 0.3385(5) 0.71878(10) 0.040(2) Uani 1 1 d . . . . .
C28V C 0.1325(6) 0.2878(5) 0.70621(12) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.077613 0.288566 0.707720 0.082 Uiso 1 1 calc R U . . .
H28B H 0.151141 0.236113 0.707554 0.082 Uiso 1 1 calc R U . . .
H28C H 0.144855 0.305902 0.695198 0.082 Uiso 1 1 calc R U . . .
C28W C 0.1572(6) 0.3074(5) 0.73590(11) 0.051(2) Uani 1 1 d . . . . .
H28D H 0.178345 0.342607 0.743935 0.077 Uiso 1 1 calc R U . . .
H28E H 0.182542 0.258436 0.736891 0.077 Uiso 1 1 calc R U . . .
H28F H 0.103077 0.301111 0.737915 0.077 Uiso 1 1 calc R U . . .
C28X C 0.2531(5) 0.3509(6) 0.71563(12) 0.055(3) Uani 1 1 d . . . . .
H28G H 0.260522 0.366914 0.704264 0.083 Uiso 1 1 calc R U . . .
H28H H 0.280507 0.303674 0.717557 0.083 Uiso 1 1 calc R U . . .
H28I H 0.272132 0.389996 0.723027 0.083 Uiso 1 1 calc R U . . .
C22D C -0.0217(10) 0.4408(8) 0.52312(18) 0.043(4) Uiso 0.65 1 d D . P E 1
H22A H -0.040688 0.461930 0.512684 0.052 Uiso 0.65 1 calc R U P E 1
H22B H -0.053366 0.396793 0.526031 0.052 Uiso 0.65 1 calc R U P E 1
C23D C 0.0626(8) 0.4153(7) 0.52101(13) 0.034(3) Uiso 0.65 1 d D . P E 1
C24D C 0.1126(8) 0.4863(8) 0.51966(16) 0.036(3) Uiso 0.65 1 d D . P E 1
H24A H 0.165104 0.468472 0.518224 0.044 Uiso 0.65 1 calc R U P E 1
H24B H 0.110455 0.511904 0.530411 0.044 Uiso 0.65 1 calc R U P E 1
C24V C 0.0901(7) 0.3647(8) 0.53495(16) 0.045(3) Uiso 0.65 1 d D . P E 1
H24C H 0.098287 0.396247 0.544784 0.054 Uiso 0.65 1 calc R U P E 1
H24D H 0.049970 0.327734 0.537582 0.054 Uiso 0.65 1 calc R U P E 1
C24W C 0.1620(8) 0.3222(9) 0.53127(18) 0.058(4) Uiso 0.65 1 d D . P E 1
H24E H 0.204485 0.358416 0.530694 0.070 Uiso 0.65 1 calc R U P E 1
H24F H 0.172526 0.286560 0.540321 0.070 Uiso 0.65 1 calc R U P E 1
C24X C 0.1579(9) 0.2792(8) 0.51554(16) 0.054(4) Uiso 0.65 1 d D . P E 1
H24G H 0.120545 0.237948 0.516642 0.065 Uiso 0.65 1 calc R U P E 1
H24H H 0.207671 0.256132 0.513228 0.065 Uiso 0.65 1 calc R U P E 1
C24Y C 0.1358(8) 0.3292(8) 0.50152(18) 0.056(4) Uiso 0.65 1 d D . P E 1
H24I H 0.129319 0.298337 0.491530 0.068 Uiso 0.65 1 calc R U P E 1
H24J H 0.176440 0.366342 0.499446 0.068 Uiso 0.65 1 calc R U P E 1
C24Z C 0.0627(7) 0.3708(7) 0.50521(15) 0.040(3) Uiso 0.65 1 d D . P E 1
H24K H 0.051912 0.405770 0.496068 0.048 Uiso 0.65 1 calc R U P E 1
H24L H 0.021118 0.333451 0.505630 0.048 Uiso 0.65 1 calc R U P E 1
C1F C 0.0930(15) 0.4413(15) 0.5212(3) 0.034(6) Uiso 0.35 1 d D . P E 2
C1G C 0.1327(14) 0.5169(14) 0.5207(2) 0.038(6) Uiso 0.35 1 d D . P E 2
H1GA H 0.121810 0.547451 0.530573 0.045 Uiso 0.35 1 calc R U P E 2
H1GB H 0.188022 0.511102 0.519460 0.045 Uiso 0.35 1 calc R U P E 2
C1H C 0.1317(15) 0.4031(15) 0.5357(3) 0.047(6) Uiso 0.35 1 d . . P E 2
H1HA H 0.118302 0.431648 0.545662 0.056 Uiso 0.35 1 calc R U P E 2
H1HB H 0.186873 0.408193 0.534128 0.056 Uiso 0.35 1 calc R U P E 2
C1I C 0.1091(15) 0.3927(13) 0.5060(3) 0.039(6) Uiso 0.35 1 d . . P E 2
H1IA H 0.078708 0.411631 0.496721 0.047 Uiso 0.35 1 calc R U P E 2
H1IB H 0.163069 0.397710 0.503032 0.047 Uiso 0.35 1 calc R U P E 2
C1J C 0.1142(18) 0.3176(17) 0.5389(4) 0.059(7) Uiso 0.35 1 d . . P E 2
H1JA H 0.144323 0.299704 0.548388 0.071 Uiso 0.35 1 calc R U P E 2
H1JB H 0.060102 0.311458 0.541690 0.071 Uiso 0.35 1 calc R U P E 2
C1K C 0.0909(16) 0.3092(15) 0.5088(3) 0.048(6) Uiso 0.35 1 d . . P E 2
H1KA H 0.103226 0.281173 0.498670 0.057 Uiso 0.35 1 calc R U P E 2
H1KB H 0.035888 0.304380 0.510616 0.057 Uiso 0.35 1 calc R U P E 2
C1L C 0.0064(15) 0.4491(12) 0.5230(3) 0.025(6) Uiso 0.35 1 d D . P E 2
H1LA H -0.013250 0.467415 0.512356 0.031 Uiso 0.35 1 calc R U P E 2
H1LB H -0.014157 0.397661 0.524597 0.031 Uiso 0.35 1 calc R U P E 2
C1M C 0.1334(16) 0.2696(16) 0.5237(4) 0.053(7) Uiso 0.35 1 d . . P E 2
H1MA H 0.115495 0.217076 0.525068 0.063 Uiso 0.35 1 calc R U P E 2
H1MB H 0.188533 0.268853 0.521745 0.063 Uiso 0.35 1 calc R U P E 2


_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 C1A 1.343(10) . ?
O1A C28A 1.474(10) . ?
O2A C1A 1.227(10) . ?
O3A C3A 1.238(9) . ?
O4A C7A 1.257(9) . ?
O5A C9A 1.226(10) . ?
O6A C13A 1.252(9) . ?
O7A C15A 1.239(9) . ?
O8A C19A 1.234(9) . ?
O9A C21A 1.245(9) . ?
O10A C25A 1.253(9) . ?
O11A C27A 1.194(10) . ?
O12A H12E 0.8400 . ?
O12A C27A 1.345(12) . ?
N1A H1A 0.8800 . ?
N1A C1A 1.355(10) . ?
N1A C2A 1.470(10) . ?
N2A H2A 0.8800 . ?
N2A C3A 1.341(10) . ?
N2A C4A 1.486(10) . ?
N3A H3A 0.8800 . ?
N3A C7A 1.335(11) . ?
N3A C8A 1.494(11) . ?
N4A H4A 0.8800 . ?
N4A C9A 1.325(12) . ?
N4A C10A 1.460(11) . ?
N5A H5A 0.8800 . ?
N5A C13A 1.336(11) . ?
N5A C14A 1.476(11) . ?
N6A H6A 0.8800 . ?
N6A C15A 1.338(10) . ?
N6A C16A 1.451(10) . ?
N7A H7A 0.8800 . ?
N7A C19A 1.333(11) . ?
N7A C20A 1.466(11) . ?
N8A H8A 0.8800 . ?
N8A C21A 1.328(11) . ?
N8A C22A 1.480(10) . ?
N9A H9A 0.8800 . ?
N9A C25A 1.349(11) . ?
N9A C26A 1.446(11) . ?
C2A C2E 1.515(12) . ?
C2A C2F 1.542(13) . ?
C2A C3A 1.522(11) . ?
C2E H2EA 0.9800 . ?
C2E H2EB 0.9800 . ?
C2E H2EC 0.9800 . ?
C2F H2FA 0.9800 . ?
C2F H2FB 0.9800 . ?
C2F H2FC 0.9800 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.552(11) . ?
C5A C5E 1.554(11) . ?
C5A C5I 1.513(11) . ?
C5A C6A 1.530(12) . ?
C5E H5EA 0.9900 . ?
C5E H5EB 0.9900 . ?
C5E C5F 1.509(12) . ?
C5F H5FA 0.9900 . ?
C5F H5FB 0.9900 . ?
C5F C5G 1.520(13) . ?
C5G H5GA 0.9900 . ?
C5G H5GB 0.9900 . ?
C5G C5H 1.556(13) . ?
C5H H5HA 0.9900 . ?
C5H H5HB 0.9900 . ?
C5H C5I 1.543(12) . ?
C5I H5IA 0.9900 . ?
C5I H5IB 0.9900 . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.503(11) . ?
C8A C8E 1.545(13) . ?
C8A C8F 1.522(14) . ?
C8A C9A 1.563(13) . ?
C8E H8EA 0.9800 . ?
C8E H8EB 0.9800 . ?
C8E H8EC 0.9800 . ?
C8F H8FA 0.9800 . ?
C8F H8FB 0.9800 . ?
C8F H8FC 0.9800 . ?
C10A H10E 0.9900 . ?
C10A H10F 0.9900 . ?
C10A C11A 1.498(14) . ?
C11A H11G 0.9900 . ?
C11A H11H 0.9900 . ?
C11A C12A 1.549(14) . ?
C12A H12F 0.9900 . ?
C12A H12G 0.9900 . ?
C12A C13A 1.514(12) . ?
C14A C14E 1.542(13) . ?
C14A C14F 1.521(13) . ?
C14A C15A 1.527(11) . ?
C14E H14G 0.9800 . ?
C14E H14H 0.9800 . ?
C14E H14I 0.9800 . ?
C14F H14J 0.9800 . ?
C14F H14K 0.9800 . ?
C14F H14L 0.9800 . ?
C16A H16E 0.9900 . ?
C16A H16F 0.9900 . ?
C16A C17A 1.531(11) . ?
C17A C17E 1.524(11) . ?
C17A C17I 1.548(11) . ?
C17A C18A 1.548(11) . ?
C17E H17U 0.9900 . ?
C17E H17V 0.9900 . ?
C17E C17F 1.513(11) . ?
C17F H17W 0.9900 . ?
C17F H17X 0.9900 . ?
C17F C17G 1.536(11) . ?
C17G H17Y 0.9900 . ?
C17G H 0.9900 . ?
C17G C17H 1.529(12) . ?
C17H H17Z 0.9900 . ?
C17H HA 0.9900 . ?
C17H C17I 1.527(12) . ?
C17I H17 0.9900 . ?
C17I HB 0.9900 . ?
C18A H18H 0.9900 . ?
C18A H18I 0.9900 . ?
C18A C19A 1.521(11) . ?
C20A C20E 1.550(12) . ?
C20A C20F 1.524(12) . ?
C20A C21A 1.531(12) . ?
C20E H20L 0.9800 . ?
C20E H20M 0.9800 . ?
C20E H20N 0.9800 . ?
C20F H20O 0.9800 . ?
C20F H20P 0.9800 . ?
C20F H20Q 0.9800 . ?
C22A H22E 0.9900 . ?
C22A H22F 0.9900 . ?
C22A C23A 1.532(12) . ?
C23A C23E 1.550(12) . ?
C23A C23I 1.550(11) . ?
C23A C24A 1.565(12) . ?
C23E H23M 0.9900 . ?
C23E H23N 0.9900 . ?
C23E C23F 1.519(13) . ?
C23F H23O 0.9900 . ?
C23F H23P 0.9900 . ?
C23F C23G 1.510(13) . ?
C23G H23Q 0.9900 . ?
C23G H23R 0.9900 . ?
C23G C23H 1.505(13) . ?
C23H H23S 0.9900 . ?
C23H H23T 0.9900 . ?
C23H C23I 1.518(13) . ?
C23I H23U 0.9900 . ?
C23I H23V 0.9900 . ?
C24A H24O 0.9900 . ?
C24A H24P 0.9900 . ?
C24A C25A 1.470(12) . ?
C26A C26E 1.560(14) . ?
C26A C26F 1.543(15) . ?
C26A C27A 1.521(14) . ?
C26E H26M 0.9800 . ?
C26E H26N 0.9800 . ?
C26E H26O 0.9800 . ?
C26F H26P 0.9800 . ?
C26F H26Q 0.9800 . ?
C26F H26R 0.9800 . ?
C28A C28E 1.508(13) . ?
C28A C28F 1.523(13) . ?
C28A C28G 1.521(13) . ?
C28E H28S 0.9800 . ?
C28E H28T 0.9800 . ?
C28E H28U 0.9800 . ?
C28F H28V 0.9800 . ?
C28F H28W 0.9800 . ?
C28F H28X 0.9800 . ?
C28G H28Y 0.9800 . ?
C28G HC 0.9800 . ?
C28G HD 0.9800 . ?
O1B C1B 1.348(9) . ?
O1B C28B 1.480(10) . ?
O2B C1B 1.203(9) . ?
O3B C3B 1.226(9) . ?
O4B C7B 1.223(9) . ?
O5B C9B 1.240(9) . ?
O6B C13B 1.224(10) . ?
O7B C15B 1.224(9) . ?
O8B C19B 1.249(9) . ?
O9B C21B 1.232(9) . ?
O10B C25B 1.221(9) . ?
O11B H11I 0.8400 . ?
O11B C27B 1.311(12) . ?
O12B C27B 1.220(10) . ?
N1 H1 0.8800 . ?
N1 C9B 1.343(11) . ?
N1 C10B 1.471(12) . ?
N1B H1B 0.8800 . ?
N1B C1B 1.347(10) . ?
N1B C2B 1.466(10) . ?
N2B H2B 0.8800 . ?
N2B C3B 1.358(10) . ?
N2B C4B 1.456(10) . ?
N3B H3B 0.8800 . ?
N3B C7B 1.350(11) . ?
N3B C8B 1.458(10) . ?
N5B H5B 0.8800 . ?
N5B C13B 1.363(11) . ?
N5B C14B 1.456(10) . ?
N6B H6B 0.8800 . ?
N6B C15B 1.343(10) . ?
N6B C16B 1.449(10) . ?
N7B H7B 0.8800 . ?
N7B C19B 1.346(10) . ?
N7B C20B 1.482(10) . ?
N8B H8B 0.8800 . ?
N8B C21B 1.328(11) . ?
N8B C22B 1.463(10) . ?
N9B H9B 0.8800 . ?
N9B C25B 1.366(11) . ?
N9B C26B 1.470(11) . ?
C2B C2K 1.544(12) . ?
C2B C2L 1.513(12) . ?
C2B C3B 1.539(11) . ?
C2K H2KA 0.9800 . ?
C2K H2KB 0.9800 . ?
C2K H2KC 0.9800 . ?
C2L H2LA 0.9800 . ?
C2L H2LB 0.9800 . ?
C2L H2LC 0.9800 . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C5B 1.526(11) . ?
C5B C5K 1.539(11) . ?
C5B C5O 1.541(11) . ?
C5B C6B 1.520(11) . ?
C5K H5KA 0.9900 . ?
C5K H5KB 0.9900 . ?
C5K C5L 1.533(12) . ?
C5L H5LA 0.9900 . ?
C5L H5LB 0.9900 . ?
C5L C5M 1.522(12) . ?
C5M H5MA 0.9900 . ?
C5M H5MB 0.9900 . ?
C5M C5N 1.550(12) . ?
C5N H5NA 0.9900 . ?
C5N H5NB 0.9900 . ?
C5N C5O 1.514(12) . ?
C5O H5OA 0.9900 . ?
C5O H5OB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C7B 1.509(11) . ?
C8B C8K 1.544(13) . ?
C8B C8L 1.537(13) . ?
C8B C9B 1.547(12) . ?
C8K H8KA 0.9800 . ?
C8K H8KB 0.9800 . ?
C8K H8KC 0.9800 . ?
C8L H8LA 0.9800 . ?
C8L H8LB 0.9800 . ?
C8L H8LC 0.9800 . ?
C10B H10G 0.9900 . ?
C10B H10H 0.9900 . ?
C10B C11B 1.499(14) . ?
C11B H11J 0.9900 . ?
C11B H11K 0.9900 . ?
C11B C12B 1.522(15) . ?
C12B H12H 0.9900 . ?
C12B H12I 0.9900 . ?
C12B C13B 1.492(12) . ?
C14B C14K 1.540(12) . ?
C14B C14L 1.536(12) . ?
C14B C15B 1.546(11) . ?
C14K H14M 0.9800 . ?
C14K H14N 0.9800 . ?
C14K H14O 0.9800 . ?
C14L H14P 0.9800 . ?
C14L H14Q 0.9800 . ?
C14L H14R 0.9800 . ?
C16B H16G 0.9900 . ?
C16B H16H 0.9900 . ?
C16B C17B 1.549(11) . ?
C17B C17K 1.535(11) . ?
C17B C17O 1.557(11) . ?
C17B C18B 1.547(12) . ?
C17K H2 0.9900 . ?
C17K HE 0.9900 . ?
C17K C17L 1.512(12) . ?
C17L H3 0.9900 . ?
C17L HF 0.9900 . ?
C17L C17M 1.537(11) . ?
C17M H4 0.9900 . ?
C17M HG 0.9900 . ?
C17M C17N 1.505(12) . ?
C17N H5 0.9900 . ?
C17N HH 0.9900 . ?
C17N C17O 1.522(12) . ?
C17O H6 0.9900 . ?
C17O HI 0.9900 . ?
C18B H18J 0.9900 . ?
C18B H18K 0.9900 . ?
C18B C19B 1.499(11) . ?
C20B C20K 1.522(12) . ?
C20B C20L 1.516(12) . ?
C20B C21B 1.545(11) . ?
C20K H20R 0.9800 . ?
C20K H20S 0.9800 . ?
C20K H20T 0.9800 . ?
C20L H20U 0.9800 . ?
C20L H20V 0.9800 . ?
C20L H20W 0.9800 . ?
C22B H22G 0.9900 . ?
C22B H22H 0.9900 . ?
C22B C23B 1.533(12) . ?
C23B C23K 1.552(11) . ?
C23B C23O 1.545(11) . ?
C23B C24B 1.552(11) . ?
C23K H23W 0.9900 . ?
C23K H23X 0.9900 . ?
C23K C23L 1.494(12) . ?
C23L H23Y 0.9900 . ?
C23L HJ 0.9900 . ?
C23L C23M 1.543(13) . ?
C23M H23Z 0.9900 . ?
C23M HK 0.9900 . ?
C23M C23N 1.495(13) . ?
C23N H23 0.9900 . ?
C23N HL 0.9900 . ?
C23N C23O 1.520(12) . ?
C23O H7 0.9900 . ?
C23O HM 0.9900 . ?
C24B H24Q 0.9900 . ?
C24B H24R 0.9900 . ?
C24B C25B 1.495(11) . ?
C26B C26K 1.528(15) . ?
C26B C26L 1.547(14) . ?
C26B C27B 1.537(14) . ?
C26K H26S 0.9800 . ?
C26K H26T 0.9800 . ?
C26K H26U 0.9800 . ?
C26L H26V 0.9800 . ?
C26L H26W 0.9800 . ?
C26L H26X 0.9800 . ?
C28B C28K 1.519(12) . ?
C28B C28L 1.506(11) . ?
C28B C28M 1.520(12) . ?
C28K H28Z 0.9800 . ?
C28K HN 0.9800 . ?
C28K HO 0.9800 . ?
C28L H28 0.9800 . ?
C28L HP 0.9800 . ?
C28L HQ 0.9800 . ?
C28M H8 0.9800 . ?
C28M HR 0.9800 . ?
C28M HS 0.9800 . ?
O1C C1C 1.360(10) . ?
O1C C28C 1.493(11) . ?
O2C C1C 1.235(10) . ?
O3C C3C 1.251(9) . ?
O4C C7C 1.242(10) . ?
O5C C9C 1.240(9) . ?
O6C C13C 1.246(10) . ?
O7C C15C 1.234(9) . ?
O8C C19C 1.227(9) . ?
O9C C21C 1.225(9) . ?
O10C C25C 1.208(10) . ?
O11C H11C 0.8400 . ?
O11C C27C 1.347(12) . ?
O12C C27C 1.220(11) . ?
N1C H1C 0.8800 . ?
N1C C1C 1.342(11) . ?
N1C C2C 1.465(10) . ?
N2C H2C 0.8800 . ?
N2C C3C 1.343(10) . ?
N2C C4C 1.464(10) . ?
N3C H3C 0.8800 . ?
N3C C7C 1.350(11) . ?
N3C C8C 1.457(11) . ?
N4C H4C 0.8800 . ?
N4C C9C 1.332(11) . ?
N4C C10C 1.450(12) . ?
N5C H5C 0.8800 . ?
N5C C13C 1.341(11) . ?
N5C C14C 1.464(10) . ?
N6C H6C 0.8800 . ?
N6C C15C 1.329(10) . ?
N6C C16C 1.468(10) . ?
N7C H7C 0.8800 . ?
N7C C19C 1.368(10) . ?
N7C C20C 1.449(10) . ?
N8C H8C 0.8800 . ?
N8C C21C 1.340(11) . ?
N8C C22C 1.467(12) . ?
N8C C1S 1.511(18) . ?
N9C H9C 0.8800 . ?
N9C C25C 1.354(13) . ?
N9C C26C 1.492(13) . ?
C2C C2Q 1.515(12) . ?
C2C C2R 1.528(12) . ?
C2C C3C 1.537(11) . ?
C2Q H2QA 0.9800 . ?
C2Q H2QB 0.9800 . ?
C2Q H2QC 0.9800 . ?
C2R H2RA 0.9800 . ?
C2R H2RB 0.9800 . ?
C2R H2RC 0.9800 . ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?
C4C C5C 1.544(11) . ?
C5C C5Q 1.538(11) . ?
C5C C5U 1.518(11) . ?
C5C C6C 1.568(12) . ?
C5Q H5QA 0.9900 . ?
C5Q H5QB 0.9900 . ?
C5Q C5R 1.520(13) . ?
C5R H5RA 0.9900 . ?
C5R H5RB 0.9900 . ?
C5R C5S 1.518(13) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S C5T 1.515(12) . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
C5T C5U 1.524(13) . ?
C5U H5UA 0.9900 . ?
C5U H5UB 0.9900 . ?
C6C H6CA 0.9900 . ?
C6C H6CB 0.9900 . ?
C6C C7C 1.502(12) . ?
C8C C8Q 1.537(14) . ?
C8C C8R 1.530(14) . ?
C8C C9C 1.553(13) . ?
C8Q H8QA 0.9800 . ?
C8Q H8QB 0.9800 . ?
C8Q H8QC 0.9800 . ?
C8R H8RA 0.9800 . ?
C8R H8RB 0.9800 . ?
C8R H8RC 0.9800 . ?
C10C H10C 0.9900 . ?
C10C H10D 0.9900 . ?
C10C C11C 1.507(14) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C11C C12C 1.530(13) . ?
C12C H12C 0.9900 . ?
C12C H12D 0.9900 . ?
C12C C13C 1.527(12) . ?
C14C C14Q 1.540(12) . ?
C14C C14R 1.524(12) . ?
C14C C15C 1.523(11) . ?
C14Q H14A 0.9800 . ?
C14Q H14B 0.9800 . ?
C14Q H14C 0.9800 . ?
C14R H14D 0.9800 . ?
C14R H14E 0.9800 . ?
C14R H14F 0.9800 . ?
C16C H16C 0.9900 . ?
C16C H16D 0.9900 . ?
C16C C17C 1.519(11) . ?
C17C C17Q 1.564(11) . ?
C17C C17U 1.559(11) . ?
C17C C18C 1.528(11) . ?
C17Q H17K 0.9900 . ?
C17Q H17L 0.9900 . ?
C17Q C17R 1.548(12) . ?
C17R H17M 0.9900 . ?
C17R H17N 0.9900 . ?
C17R C17S 1.514(12) . ?
C17S H17O 0.9900 . ?
C17S H17P 0.9900 . ?
C17S C17T 1.542(12) . ?
C17T H17Q 0.9900 . ?
C17T H17R 0.9900 . ?
C17T C17U 1.536(12) . ?
C17U H17S 0.9900 . ?
C17U H17T 0.9900 . ?
C18C H18C 0.9900 . ?
C18C H18D 0.9900 . ?
C18C C19C 1.510(11) . ?
C18Q H18E 0.9800 . ?
C18Q H18F 0.9800 . ?
C18Q H18G 0.9800 . ?
C18Q C20C 1.522(12) . ?
C20C C20R 1.522(12) . ?
C20C C21C 1.548(11) . ?
C20R H20G 0.9800 . ?
C20R H20H 0.9800 . ?
C20R H20I 0.9800 . ?
C25C C24C 1.575(13) . ?
C25C C1P 1.463(18) . ?
C26C C26Q 1.530(16) . ?
C26C C26R 1.540(17) . ?
C26C C27C 1.486(14) . ?
C26Q H26G 0.9800 . ?
C26Q H26H 0.9800 . ?
C26Q H26I 0.9800 . ?
C26R H26J 0.9800 . ?
C26R H26K 0.9800 . ?
C26R H26L 0.9800 . ?
C28C C28Q 1.525(15) . ?
C28C C28R 1.506(14) . ?
C28C C28S 1.517(13) . ?
C28Q H28J 0.9800 . ?
C28Q H28K 0.9800 . ?
C28Q H28L 0.9800 . ?
C28R H28M 0.9800 . ?
C28R H28N 0.9800 . ?
C28R H28O 0.9800 . ?
C28S H28P 0.9800 . ?
C28S H28Q 0.9800 . ?
C28S H28R 0.9800 . ?
C22C H22C 0.9900 . ?
C22C H22D 0.9900 . ?
C22C C23C 1.549(18) . ?
C23C C23Q 1.529(13) . ?
C23C C23U 1.529(13) . ?
C23C C24C 1.551(14) . ?
C23Q H23A 0.9900 . ?
C23Q H23B 0.9900 . ?
C23Q C23R 1.531(14) . ?
C23R H23C 0.9900 . ?
C23R H23D 0.9900 . ?
C23R C23S 1.530(15) . ?
C23S H23E 0.9900 . ?
C23S H23F 0.9900 . ?
C23S C23T 1.505(15) . ?
C23T H23G 0.9900 . ?
C23T H23H 0.9900 . ?
C23T C23U 1.504(14) . ?
C23U H23I 0.9900 . ?
C23U H23J 0.9900 . ?
C24C H24M 0.9900 . ?
C24C H24N 0.9900 . ?
C1N H1NA 0.9900 . ?
C1N H1NB 0.9900 . ?
C1N C1O 1.57(4) . ?
C1N C20 1.51(5) . ?
C1O C1P 1.51(2) . ?
C1O C1Q 1.54(4) . ?
C1O C1S 1.53(4) . ?
C1P H1PA 0.9900 . ?
C1P H1PB 0.9900 . ?
C1Q H1QA 0.9900 . ?
C1Q H1QB 0.9900 . ?
C1Q C1R 1.57(4) . ?
C1R H1RA 0.9900 . ?
C1R H1RB 0.9900 . ?
C1R C23 1.54(4) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C20 H20J 0.9900 . ?
C20 H20K 0.9900 . ?
C20 C23 1.57(5) . ?
C23 H23K 0.9900 . ?
C23 H23L 0.9900 . ?
O1D C1D 1.344(10) . ?
O1D C28D 1.459(10) . ?
O2D C1D 1.229(9) . ?
O3D C3D 1.230(9) . ?
O4D C7D 1.222(9) . ?
O5D C9D 1.238(9) . ?
O6D C13D 1.249(10) . ?
O7D C15D 1.236(9) . ?
O8D C19D 1.242(9) . ?
O9D C21D 1.233(10) . ?
O10D C25D 1.243(11) . ?
O11D H11D 0.8400 . ?
O11D C27D 1.335(12) . ?
O12D C27D 1.203(10) . ?
N1D H1D 0.8800 . ?
N1D C1D 1.344(10) . ?
N1D C2D 1.465(10) . ?
N2D H2D 0.8800 . ?
N2D C3D 1.335(10) . ?
N2D C4D 1.466(10) . ?
N3D H3D 0.8800 . ?
N3D C7D 1.345(11) . ?
N3D C8D 1.467(11) . ?
N4D H4D 0.8800 . ?
N4D C9D 1.335(11) . ?
N4D C10D 1.442(12) . ?
N5D H5D 0.8800 . ?
N5D C13D 1.349(11) . ?
N5D C14D 1.480(10) . ?
N6D H6D 0.8800 . ?
N6D C15D 1.350(10) . ?
N6D C16D 1.449(10) . ?
N7D H7D 0.8800 . ?
N7D C19D 1.337(10) . ?
N7D C20D 1.475(10) . ?
N8D H8D 0.8800 . ?
N8D H8DA 0.8800 . ?
N8D C21D 1.330(11) . ?
N8D C22D 1.485(14) . ?
N8D C1L 1.515(17) . ?
N9D H9D 0.8800 . ?
N9D C25D 1.356(14) . ?
N9D C26D 1.457(13) . ?
C2D C2V 1.527(12) . ?
C2D C2W 1.525(12) . ?
C2D C3D 1.516(11) . ?
C2V H2VA 0.9800 . ?
C2V H2VB 0.9800 . ?
C2V H2VC 0.9800 . ?
C2W H2WA 0.9800 . ?
C2W H2WB 0.9800 . ?
C2W H2WC 0.9800 . ?
C4D H4DA 0.9900 . ?
C4D H4DB 0.9900 . ?
C4D C5D 1.546(11) . ?
C5D C5V 1.537(12) . ?
C5D C5Z 1.534(11) . ?
C5D C6D 1.552(12) . ?
C5V H5VA 0.9900 . ?
C5V H5VB 0.9900 . ?
C5V C5W 1.526(12) . ?
C5W H5WA 0.9900 . ?
C5W H5WB 0.9900 . ?
C5W C5X 1.522(13) . ?
C5X H5XA 0.9900 . ?
C5X H5XB 0.9900 . ?
C5X C5Y 1.517(13) . ?
C5Y H5YA 0.9900 . ?
C5Y H5YB 0.9900 . ?
C5Y C5Z 1.510(12) . ?
C5Z H5ZA 0.9900 . ?
C5Z H5ZB 0.9900 . ?
C6D H6DA 0.9900 . ?
C6D H6DB 0.9900 . ?
C6D C7D 1.514(12) . ?
C8D C8V 1.528(13) . ?
C8D C8W 1.480(14) . ?
C8D C9D 1.521(13) . ?
C8V H8VA 0.9800 . ?
C8V H8VB 0.9800 . ?
C8V H8VC 0.9800 . ?
C8W H8WA 0.9800 . ?
C8W H8WB 0.9800 . ?
C8W H8WC 0.9800 . ?
C10D H10A 0.9900 . ?
C10D H10B 0.9900 . ?
C10D C11D 1.536(13) . ?
C11D H11A 0.9900 . ?
C11D H11B 0.9900 . ?
C11D C12D 1.494(14) . ?
C12D H12A 0.9900 . ?
C12D H12B 0.9900 . ?
C12D C13D 1.528(12) . ?
C13V H13A 0.9800 . ?
C13V H13B 0.9800 . ?
C13V H13C 0.9800 . ?
C13V C14D 1.521(12) . ?
C13W H13D 0.9800 . ?
C13W H13E 0.9800 . ?
C13W H13F 0.9800 . ?
C13W C14D 1.535(12) . ?
C14D C15D 1.519(11) . ?
C16D H16A 0.9900 . ?
C16D H16B 0.9900 . ?
C16D C17D 1.517(11) . ?
C17D C17V 1.539(11) . ?
C17D C17Z 1.536(11) . ?
C17D C18D 1.542(11) . ?
C17V H17A 0.9900 . ?
C17V H17B 0.9900 . ?
C17V C17W 1.514(11) . ?
C17W H17C 0.9900 . ?
C17W H17D 0.9900 . ?
C17W C17X 1.530(12) . ?
C17X H17E 0.9900 . ?
C17X H17F 0.9900 . ?
C17X C17Y 1.489(12) . ?
C17Y H17G 0.9900 . ?
C17Y H17H 0.9900 . ?
C17Y C17Z 1.548(12) . ?
C17Z H17I 0.9900 . ?
C17Z H17J 0.9900 . ?
C18D H18A 0.9900 . ?
C18D H18B 0.9900 . ?
C18D C19D 1.510(11) . ?
C20D C20V 1.524(12) . ?
C20D C20W 1.512(12) . ?
C20D C21D 1.534(12) . ?
C20V H20A 0.9800 . ?
C20V H20B 0.9800 . ?
C20V H20C 0.9800 . ?
C20W H20D 0.9800 . ?
C20W H20E 0.9800 . ?
C20W H20F 0.9800 . ?
C25D C24D 1.570(15) . ?
C25D C1G 1.436(18) . ?
C26D C26V 1.527(16) . ?
C26D C26W 1.556(16) . ?
C26D C27D 1.539(14) . ?
C26V H26A 0.9800 . ?
C26V H26B 0.9800 . ?
C26V H26C 0.9800 . ?
C26W H26D 0.9800 . ?
C26W H26E 0.9800 . ?
C26W H26F 0.9800 . ?
C28D C28V 1.512(13) . ?
C28D C28W 1.518(12) . ?
C28D C28X 1.524(13) . ?
C28V H28A 0.9800 . ?
C28V H28B 0.9800 . ?
C28V H28C 0.9800 . ?
C28W H28D 0.9800 . ?
C28W H28E 0.9800 . ?
C28W H28F 0.9800 . ?
C28X H28G 0.9800 . ?
C28X H28H 0.9800 . ?
C28X H28I 0.9800 . ?
C22D H22A 0.9900 . ?
C22D H22B 0.9900 . ?
C22D C23D 1.57(2) . ?
C23D C24D 1.543(16) . ?
C23D C24V 1.529(14) . ?
C23D C24Z 1.513(13) . ?
C24D H24A 0.9900 . ?
C24D H24B 0.9900 . ?
C24V H24C 0.9900 . ?
C24V H24D 0.9900 . ?
C24V C24W 1.511(14) . ?
C24W H24E 0.9900 . ?
C24W H24F 0.9900 . ?
C24W C24X 1.496(14) . ?
C24X H24G 0.9900 . ?
C24X H24H 0.9900 . ?
C24X C24Y 1.501(15) . ?
C24Y H24I 0.9900 . ?
C24Y H24J 0.9900 . ?
C24Y C24Z 1.520(14) . ?
C24Z H24K 0.9900 . ?
C24Z H24L 0.9900 . ?
C1F C1G 1.51(2) . ?
C1F C1H 1.53(4) . ?
C1F C1I 1.54(3) . ?
C1F C1L 1.55(4) . ?
C1G H1GA 0.9900 . ?
C1G H1GB 0.9900 . ?
C1H H1HA 0.9900 . ?
C1H H1HB 0.9900 . ?
C1H C1J 1.57(4) . ?
C1I H1IA 0.9900 . ?
C1I H1IB 0.9900 . ?
C1I C1K 1.53(4) . ?
C1J H1JA 0.9900 . ?
C1J H1JB 0.9900 . ?
C1J C1M 1.55(4) . ?
C1K H1KA 0.9900 . ?
C1K H1KB 0.9900 . ?
C1K C1M 1.59(4) . ?
C1L H1LA 0.9900 . ?
C1L H1LB 0.9900 . ?
C1M H1MA 0.9900 . ?
C1M H1MB 0.9900 . ?

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
C1A O1A C28A 121.9(7) . . ?
C27A O12A H12E 109.5 . . ?
C1A N1A H1A 118.6 . . ?
C1A N1A C2A 122.8(7) . . ?
C2A N1A H1A 118.6 . . ?
C3A N2A H2A 118.4 . . ?
C3A N2A C4A 123.2(6) . . ?
C4A N2A H2A 118.4 . . ?
C7A N3A H3A 117.5 . . ?
C7A N3A C8A 124.9(6) . . ?
C8A N3A H3A 117.5 . . ?
C9A N4A H4A 119.0 . . ?
C9A N4A C10A 122.1(7) . . ?
C10A N4A H4A 119.0 . . ?
C13A N5A H5A 117.9 . . ?
C13A N5A C14A 124.1(7) . . ?
C14A N5A H5A 117.9 . . ?
C15A N6A H6A 118.8 . . ?
C15A N6A C16A 122.4(7) . . ?
C16A N6A H6A 118.8 . . ?
C19A N7A H7A 118.6 . . ?
C19A N7A C20A 122.9(7) . . ?
C20A N7A H7A 118.6 . . ?
C21A N8A H8A 119.6 . . ?
C21A N8A C22A 120.8(7) . . ?
C22A N8A H8A 119.6 . . ?
C25A N9A H9A 118.9 . . ?
C25A N9A C26A 122.1(7) . . ?
C26A N9A H9A 118.9 . . ?
O1A C1A N1A 110.5(7) . . ?
O2A C1A O1A 125.1(7) . . ?
O2A C1A N1A 124.3(7) . . ?
N1A C2A C2E 107.6(6) . . ?
N1A C2A C2F 111.2(7) . . ?
N1A C2A C3A 110.6(6) . . ?
C2E C2A C2F 109.7(7) . . ?
C2E C2A C3A 107.0(7) . . ?
C3A C2A C2F 110.6(7) . . ?
C2A C2E H2EA 109.5 . . ?
C2A C2E H2EB 109.5 . . ?
C2A C2E H2EC 109.5 . . ?
H2EA C2E H2EB 109.5 . . ?
H2EA C2E H2EC 109.5 . . ?
H2EB C2E H2EC 109.5 . . ?
C2A C2F H2FA 109.5 . . ?
C2A C2F H2FB 109.5 . . ?
C2A C2F H2FC 109.5 . . ?
H2FA C2F H2FB 109.5 . . ?
H2FA C2F H2FC 109.5 . . ?
H2FB C2F H2FC 109.5 . . ?
O3A C3A N2A 123.1(7) . . ?
O3A C3A C2A 120.5(7) . . ?
N2A C3A C2A 116.3(7) . . ?
N2A C4A H4AA 109.1 . . ?
N2A C4A H4AB 109.1 . . ?
N2A C4A C5A 112.6(6) . . ?
H4AA C4A H4AB 107.8 . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
C4A C5A C5E 111.1(6) . . ?
C5I C5A C4A 108.0(6) . . ?
C5I C5A C5E 107.9(7) . . ?
C5I C5A C6A 113.1(6) . . ?
C6A C5A C4A 109.9(7) . . ?
C6A C5A C5E 106.8(6) . . ?
C5A C5E H5EA 108.8 . . ?
C5A C5E H5EB 108.8 . . ?
H5EA C5E H5EB 107.7 . . ?
C5F C5E C5A 113.8(7) . . ?
C5F C5E H5EA 108.8 . . ?
C5F C5E H5EB 108.8 . . ?
C5E C5F H5FA 109.4 . . ?
C5E C5F H5FB 109.4 . . ?
C5E C5F C5G 111.0(7) . . ?
H5FA C5F H5FB 108.0 . . ?
C5G C5F H5FA 109.4 . . ?
C5G C5F H5FB 109.4 . . ?
C5F C5G H5GA 109.1 . . ?
C5F C5G H5GB 109.1 . . ?
C5F C5G C5H 112.6(7) . . ?
H5GA C5G H5GB 107.8 . . ?
C5H C5G H5GA 109.1 . . ?
C5H C5G H5GB 109.1 . . ?
C5G C5H H5HA 109.3 . . ?
C5G C5H H5HB 109.3 . . ?
H5HA C5H H5HB 108.0 . . ?
C5I C5H C5G 111.5(7) . . ?
C5I C5H H5HA 109.3 . . ?
C5I C5H H5HB 109.3 . . ?
C5A C5I C5H 115.8(7) . . ?
C5A C5I H5IA 108.3 . . ?
C5A C5I H5IB 108.3 . . ?
C5H C5I H5IA 108.3 . . ?
C5H C5I H5IB 108.3 . . ?
H5IA C5I H5IB 107.4 . . ?
C5A C6A H6AA 108.2 . . ?
C5A C6A H6AB 108.2 . . ?
H6AA C6A H6AB 107.3 . . ?
C7A C6A C5A 116.6(7) . . ?
C7A C6A H6AA 108.2 . . ?
C7A C6A H6AB 108.2 . . ?
O4A C7A N3A 121.5(7) . . ?
O4A C7A C6A 122.5(7) . . ?
N3A C7A C6A 116.0(7) . . ?
N3A C8A C8E 106.6(7) . . ?
N3A C8A C8F 109.7(8) . . ?
N3A C8A C9A 110.6(6) . . ?
C8E C8A C9A 108.7(8) . . ?
C8F C8A C8E 110.2(8) . . ?
C8F C8A C9A 110.9(7) . . ?
C8A C8E H8EA 109.5 . . ?
C8A C8E H8EB 109.5 . . ?
C8A C8E H8EC 109.5 . . ?
H8EA C8E H8EB 109.5 . . ?
H8EA C8E H8EC 109.5 . . ?
H8EB C8E H8EC 109.5 . . ?
C8A C8F H8FA 109.5 . . ?
C8A C8F H8FB 109.5 . . ?
C8A C8F H8FC 109.5 . . ?
H8FA C8F H8FB 109.5 . . ?
H8FA C8F H8FC 109.5 . . ?
H8FB C8F H8FC 109.5 . . ?
O5A C9A N4A 126.4(8) . . ?
O5A C9A C8A 117.5(8) . . ?
N4A C9A C8A 115.8(7) . . ?
N4A C10A H10E 109.0 . . ?
N4A C10A H10F 109.0 . . ?
N4A C10A C11A 113.0(7) . . ?
H10E C10A H10F 107.8 . . ?
C11A C10A H10E 109.0 . . ?
C11A C10A H10F 109.0 . . ?
C10A C11A H11G 109.2 . . ?
C10A C11A H11H 109.2 . . ?
C10A C11A C12A 112.2(8) . . ?
H11G C11A H11H 107.9 . . ?
C12A C11A H11G 109.2 . . ?
C12A C11A H11H 109.2 . . ?
C11A C12A H12F 109.1 . . ?
C11A C12A H12G 109.1 . . ?
H12F C12A H12G 107.8 . . ?
C13A C12A C11A 112.6(7) . . ?
C13A C12A H12F 109.1 . . ?
C13A C12A H12G 109.1 . . ?
O6A C13A N5A 122.2(7) . . ?
O6A C13A C12A 122.5(8) . . ?
N5A C13A C12A 115.2(7) . . ?
N5A C14A C14E 107.3(7) . . ?
N5A C14A C14F 108.6(7) . . ?
N5A C14A C15A 112.6(6) . . ?
C14F C14A C14E 110.8(8) . . ?
C14F C14A C15A 111.6(7) . . ?
C15A C14A C14E 105.9(7) . . ?
C14A C14E H14G 109.5 . . ?
C14A C14E H14H 109.5 . . ?
C14A C14E H14I 109.5 . . ?
H14G C14E H14H 109.5 . . ?
H14G C14E H14I 109.5 . . ?
H14H C14E H14I 109.5 . . ?
C14A C14F H14J 109.5 . . ?
C14A C14F H14K 109.5 . . ?
C14A C14F H14L 109.5 . . ?
H14J C14F H14K 109.5 . . ?
H14J C14F H14L 109.5 . . ?
H14K C14F H14L 109.5 . . ?
O7A C15A N6A 122.8(7) . . ?
O7A C15A C14A 118.8(7) . . ?
N6A C15A C14A 118.3(7) . . ?
N6A C16A H16E 108.5 . . ?
N6A C16A H16F 108.5 . . ?
N6A C16A C17A 115.1(6) . . ?
H16E C16A H16F 107.5 . . ?
C17A C16A H16E 108.5 . . ?
C17A C16A H16F 108.5 . . ?
C16A C17A C17I 108.1(6) . . ?
C16A C17A C18A 109.0(6) . . ?
C17E C17A C16A 112.8(6) . . ?
C17E C17A C17I 109.3(6) . . ?
C17E C17A C18A 106.9(6) . . ?
C17I C17A C18A 110.9(6) . . ?
C17A C17E H17U 108.5 . . ?
C17A C17E H17V 108.5 . . ?
H17U C17E H17V 107.5 . . ?
C17F C17E C17A 115.2(7) . . ?
C17F C17E H17U 108.5 . . ?
C17F C17E H17V 108.5 . . ?
C17E C17F H17W 109.3 . . ?
C17E C17F H17X 109.3 . . ?
C17E C17F C17G 111.6(7) . . ?
H17W C17F H17X 108.0 . . ?
C17G C17F H17W 109.3 . . ?
C17G C17F H17X 109.3 . . ?
C17F C17G H17Y 109.4 . . ?
C17F C17G H 109.4 . . ?
H17Y C17G H 108.0 . . ?
C17H C17G C17F 111.2(7) . . ?
C17H C17G H17Y 109.4 . . ?
C17H C17G H 109.4 . . ?
C17G C17H H17Z 109.5 . . ?
C17G C17H HA 109.5 . . ?
H17Z C17H HA 108.0 . . ?
C17I C17H C17G 110.9(7) . . ?
C17I C17H H17Z 109.5 . . ?
C17I C17H HA 109.5 . . ?
C17A C17I H17 108.7 . . ?
C17A C17I HB 108.7 . . ?
C17H C17I C17A 114.3(6) . . ?
C17H C17I H17 108.7 . . ?
C17H C17I HB 108.7 . . ?
H17 C17I HB 107.6 . . ?
C17A C18A H18H 107.9 . . ?
C17A C18A H18I 107.9 . . ?
H18H C18A H18I 107.2 . . ?
C19A C18A C17A 117.5(6) . . ?
C19A C18A H18H 107.9 . . ?
C19A C18A H18I 107.9 . . ?
O8A C19A N7A 121.7(7) . . ?
O8A C19A C18A 123.1(7) . . ?
N7A C19A C18A 115.2(7) . . ?
N7A C20A C20E 105.7(7) . . ?
N7A C20A C20F 109.9(7) . . ?
N7A C20A C21A 112.0(7) . . ?
C20F C20A C20E 111.2(7) . . ?
C20F C20A C21A 111.0(7) . . ?
C21A C20A C20E 106.8(7) . . ?
C20A C20E H20L 109.5 . . ?
C20A C20E H20M 109.5 . . ?
C20A C20E H20N 109.5 . . ?
H20L C20E H20M 109.5 . . ?
H20L C20E H20N 109.5 . . ?
H20M C20E H20N 109.5 . . ?
C20A C20F H20O 109.5 . . ?
C20A C20F H20P 109.5 . . ?
C20A C20F H20Q 109.5 . . ?
H20O C20F H20P 109.5 . . ?
H20O C20F H20Q 109.5 . . ?
H20P C20F H20Q 109.5 . . ?
O9A C21A N8A 123.2(8) . . ?
O9A C21A C20A 119.7(7) . . ?
N8A C21A C20A 116.9(7) . . ?
N8A C22A H22E 108.2 . . ?
N8A C22A H22F 108.2 . . ?
N8A C22A C23A 116.3(6) . . ?
H22E C22A H22F 107.4 . . ?
C23A C22A H22E 108.2 . . ?
C23A C22A H22F 108.2 . . ?
C22A C23A C23E 111.7(7) . . ?
C22A C23A C23I 105.5(7) . . ?
C22A C23A C24A 110.3(7) . . ?
C23E C23A C24A 108.6(7) . . ?
C23I C23A C23E 107.7(7) . . ?
C23I C23A C24A 113.0(7) . . ?
C23A C23E H23M 109.1 . . ?
C23A C23E H23N 109.1 . . ?
H23M C23E H23N 107.8 . . ?
C23F C23E C23A 112.6(7) . . ?
C23F C23E H23M 109.1 . . ?
C23F C23E H23N 109.1 . . ?
C23E C23F H23O 109.4 . . ?
C23E C23F H23P 109.4 . . ?
H23O C23F H23P 108.0 . . ?
C23G C23F C23E 111.0(8) . . ?
C23G C23F H23O 109.4 . . ?
C23G C23F H23P 109.4 . . ?
C23F C23G H23Q 109.3 . . ?
C23F C23G H23R 109.3 . . ?
H23Q C23G H23R 108.0 . . ?
C23H C23G C23F 111.5(7) . . ?
C23H C23G H23Q 109.3 . . ?
C23H C23G H23R 109.3 . . ?
C23G C23H H23S 109.6 . . ?
C23G C23H H23T 109.6 . . ?
C23G C23H C23I 110.2(8) . . ?
H23S C23H H23T 108.1 . . ?
C23I C23H H23S 109.6 . . ?
C23I C23H H23T 109.6 . . ?
C23A C23I H23U 108.4 . . ?
C23A C23I H23V 108.4 . . ?
C23H C23I C23A 115.6(7) . . ?
C23H C23I H23U 108.4 . . ?
C23H C23I H23V 108.4 . . ?
H23U C23I H23V 107.5 . . ?
C23A C24A H24O 108.1 . . ?
C23A C24A H24P 108.1 . . ?
H24O C24A H24P 107.3 . . ?
C25A C24A C23A 116.6(7) . . ?
C25A C24A H24O 108.1 . . ?
C25A C24A H24P 108.1 . . ?
O10A C25A N9A 119.5(7) . . ?
O10A C25A C24A 121.4(7) . . ?
N9A C25A C24A 119.2(7) . . ?
N9A C26A C26E 108.0(7) . . ?
N9A C26A C26F 110.4(8) . . ?
N9A C26A C27A 110.8(7) . . ?
C26F C26A C26E 111.0(8) . . ?
C27A C26A C26E 106.9(8) . . ?
C27A C26A C26F 109.8(7) . . ?
C26A C26E H26M 109.5 . . ?
C26A C26E H26N 109.5 . . ?
C26A C26E H26O 109.5 . . ?
H26M C26E H26N 109.5 . . ?
H26M C26E H26O 109.5 . . ?
H26N C26E H26O 109.5 . . ?
C26A C26F H26P 109.5 . . ?
C26A C26F H26Q 109.5 . . ?
C26A C26F H26R 109.5 . . ?
H26P C26F H26Q 109.5 . . ?
H26P C26F H26R 109.5 . . ?
H26Q C26F H26R 109.5 . . ?
O11A C27A O12A 119.3(9) . . ?
O11A C27A C26A 124.4(10) . . ?
O12A C27A C26A 116.2(7) . . ?
O1A C28A C28E 109.9(7) . . ?
O1A C28A C28F 102.2(7) . . ?
O1A C28A C28G 109.3(7) . . ?
C28E C28A C28F 112.9(8) . . ?
C28E C28A C28G 113.5(9) . . ?
C28G C28A C28F 108.4(8) . . ?
C28A C28E H28S 109.5 . . ?
C28A C28E H28T 109.5 . . ?
C28A C28E H28U 109.5 . . ?
H28S C28E H28T 109.5 . . ?
H28S C28E H28U 109.5 . . ?
H28T C28E H28U 109.5 . . ?
C28A C28F H28V 109.5 . . ?
C28A C28F H28W 109.5 . . ?
C28A C28F H28X 109.5 . . ?
H28V C28F H28W 109.5 . . ?
H28V C28F H28X 109.5 . . ?
H28W C28F H28X 109.5 . . ?
C28A C28G H28Y 109.5 . . ?
C28A C28G HC 109.5 . . ?
C28A C28G HD 109.5 . . ?
H28Y C28G HC 109.5 . . ?
H28Y C28G HD 109.5 . . ?
HC C28G HD 109.5 . . ?
C1B O1B C28B 120.8(6) . . ?
C27B O11B H11I 109.5 . . ?
C9B N1 H1 117.8 . . ?
C9B N1 C10B 124.5(7) . . ?
C10B N1 H1 117.8 . . ?
C1B N1B H1B 118.8 . . ?
C1B N1B C2B 122.5(6) . . ?
C2B N1B H1B 118.8 . . ?
C3B N2B H2B 118.4 . . ?
C3B N2B C4B 123.2(6) . . ?
C4B N2B H2B 118.4 . . ?
C7B N3B H3B 117.9 . . ?
C7B N3B C8B 124.3(7) . . ?
C8B N3B H3B 117.9 . . ?
C13B N5B H5B 117.6 . . ?
C13B N5B C14B 124.8(7) . . ?
C14B N5B H5B 117.6 . . ?
C15B N6B H6B 118.9 . . ?
C15B N6B C16B 122.2(6) . . ?
C16B N6B H6B 118.9 . . ?
C19B N7B H7B 118.5 . . ?
C19B N7B C20B 123.0(7) . . ?
C20B N7B H7B 118.5 . . ?
C21B N8B H8B 118.7 . . ?
C21B N8B C22B 122.6(7) . . ?
C22B N8B H8B 118.7 . . ?
C25B N9B H9B 119.3 . . ?
C25B N9B C26B 121.4(6) . . ?
C26B N9B H9B 119.3 . . ?
O2B C1B O1B 125.6(7) . . ?
O2B C1B N1B 125.5(7) . . ?
N1B C1B O1B 108.8(6) . . ?
N1B C2B C2K 107.1(6) . . ?
N1B C2B C2L 110.1(6) . . ?
N1B C2B C3B 111.2(6) . . ?
C2L C2B C2K 110.8(7) . . ?
C2L C2B C3B 110.8(7) . . ?
C3B C2B C2K 106.7(6) . . ?
C2B C2K H2KA 109.5 . . ?
C2B C2K H2KB 109.5 . . ?
C2B C2K H2KC 109.5 . . ?
H2KA C2K H2KB 109.5 . . ?
H2KA C2K H2KC 109.5 . . ?
H2KB C2K H2KC 109.5 . . ?
C2B C2L H2LA 109.5 . . ?
C2B C2L H2LB 109.5 . . ?
C2B C2L H2LC 109.5 . . ?
H2LA C2L H2LB 109.5 . . ?
H2LA C2L H2LC 109.5 . . ?
H2LB C2L H2LC 109.5 . . ?
O3B C3B N2B 123.5(7) . . ?
O3B C3B C2B 120.6(7) . . ?
N2B C3B C2B 115.8(7) . . ?
N2B C4B H4BA 108.8 . . ?
N2B C4B H4BB 108.8 . . ?
N2B C4B C5B 113.9(6) . . ?
H4BA C4B H4BB 107.7 . . ?
C5B C4B H4BA 108.8 . . ?
C5B C4B H4BB 108.8 . . ?
C4B C5B C5K 110.3(6) . . ?
C4B C5B C5O 110.5(6) . . ?
C5K C5B C5O 107.5(6) . . ?
C6B C5B C4B 110.2(6) . . ?
C6B C5B C5K 105.9(6) . . ?
C6B C5B C5O 112.3(6) . . ?
C5B C5K H5KA 108.9 . . ?
C5B C5K H5KB 108.9 . . ?
H5KA C5K H5KB 107.7 . . ?
C5L C5K C5B 113.3(7) . . ?
C5L C5K H5KA 108.9 . . ?
C5L C5K H5KB 108.9 . . ?
C5K C5L H5LA 109.3 . . ?
C5K C5L H5LB 109.3 . . ?
H5LA C5L H5LB 107.9 . . ?
C5M C5L C5K 111.8(7) . . ?
C5M C5L H5LA 109.3 . . ?
C5M C5L H5LB 109.3 . . ?
C5L C5M H5MA 109.4 . . ?
C5L C5M H5MB 109.4 . . ?
C5L C5M C5N 111.0(7) . . ?
H5MA C5M H5MB 108.0 . . ?
C5N C5M H5MA 109.4 . . ?
C5N C5M H5MB 109.4 . . ?
C5M C5N H5NA 109.1 . . ?
C5M C5N H5NB 109.1 . . ?
H5NA C5N H5NB 107.9 . . ?
C5O C5N C5M 112.3(7) . . ?
C5O C5N H5NA 109.1 . . ?
C5O C5N H5NB 109.1 . . ?
C5B C5O H5OA 108.7 . . ?
C5B C5O H5OB 108.7 . . ?
C5N C5O C5B 114.0(7) . . ?
C5N C5O H5OA 108.7 . . ?
C5N C5O H5OB 108.7 . . ?
H5OA C5O H5OB 107.6 . . ?
C5B C6B H6BA 108.1 . . ?
C5B C6B H6BB 108.1 . . ?
H6BA C6B H6BB 107.3 . . ?
C7B C6B C5B 116.9(6) . . ?
C7B C6B H6BA 108.1 . . ?
C7B C6B H6BB 108.1 . . ?
O4B C7B N3B 121.4(8) . . ?
O4B C7B C6B 123.0(7) . . ?
N3B C7B C6B 115.5(7) . . ?
N3B C8B C8K 106.7(6) . . ?
N3B C8B C8L 109.7(8) . . ?
N3B C8B C9B 112.0(7) . . ?
C8K C8B C9B 106.9(8) . . ?
C8L C8B C8K 110.6(8) . . ?
C8L C8B C9B 110.9(7) . . ?
C8B C8K H8KA 109.5 . . ?
C8B C8K H8KB 109.5 . . ?
C8B C8K H8KC 109.5 . . ?
H8KA C8K H8KB 109.5 . . ?
H8KA C8K H8KC 109.5 . . ?
H8KB C8K H8KC 109.5 . . ?
C8B C8L H8LA 109.5 . . ?
C8B C8L H8LB 109.5 . . ?
C8B C8L H8LC 109.5 . . ?
H8LA C8L H8LB 109.5 . . ?
H8LA C8L H8LC 109.5 . . ?
H8LB C8L H8LC 109.5 . . ?
O5B C9B N1 123.0(8) . . ?
O5B C9B C8B 120.6(8) . . ?
N1 C9B C8B 116.3(7) . . ?
N1 C10B H10G 108.8 . . ?
N1 C10B H10H 108.8 . . ?
N1 C10B C11B 113.7(7) . . ?
H10G C10B H10H 107.7 . . ?
C11B C10B H10G 108.8 . . ?
C11B C10B H10H 108.8 . . ?
C10B C11B H11J 109.1 . . ?
C10B C11B H11K 109.1 . . ?
C10B C11B C12B 112.4(8) . . ?
H11J C11B H11K 107.8 . . ?
C12B C11B H11J 109.1 . . ?
C12B C11B H11K 109.1 . . ?
C11B C12B H12H 109.3 . . ?
C11B C12B H12I 109.3 . . ?
H12H C12B H12I 107.9 . . ?
C13B C12B C11B 111.7(7) . . ?
C13B C12B H12H 109.3 . . ?
C13B C12B H12I 109.3 . . ?
O6B C13B N5B 121.3(8) . . ?
O6B C13B C12B 123.2(8) . . ?
N5B C13B C12B 115.4(7) . . ?
N5B C14B C14K 109.5(7) . . ?
N5B C14B C14L 107.5(6) . . ?
N5B C14B C15B 112.9(6) . . ?
C14K C14B C15B 109.8(7) . . ?
C14L C14B C14K 110.0(7) . . ?
C14L C14B C15B 107.0(7) . . ?
C14B C14K H14M 109.5 . . ?
C14B C14K H14N 109.5 . . ?
C14B C14K H14O 109.5 . . ?
H14M C14K H14N 109.5 . . ?
H14M C14K H14O 109.5 . . ?
H14N C14K H14O 109.5 . . ?
C14B C14L H14P 109.5 . . ?
C14B C14L H14Q 109.5 . . ?
C14B C14L H14R 109.5 . . ?
H14P C14L H14Q 109.5 . . ?
H14P C14L H14R 109.5 . . ?
H14Q C14L H14R 109.5 . . ?
O7B C15B N6B 123.0(7) . . ?
O7B C15B C14B 119.3(7) . . ?
N6B C15B C14B 117.4(7) . . ?
N6B C16B H16G 108.6 . . ?
N6B C16B H16H 108.6 . . ?
N6B C16B C17B 114.5(6) . . ?
H16G C16B H16H 107.6 . . ?
C17B C16B H16G 108.6 . . ?
C17B C16B H16H 108.6 . . ?
C16B C17B C17O 107.9(6) . . ?
C17K C17B C16B 112.2(6) . . ?
C17K C17B C17O 108.9(7) . . ?
C17K C17B C18B 107.1(6) . . ?
C18B C17B C16B 109.3(7) . . ?
C18B C17B C17O 111.5(6) . . ?
C17B C17K H2 108.5 . . ?
C17B C17K HE 108.5 . . ?
H2 C17K HE 107.5 . . ?
C17L C17K C17B 115.0(7) . . ?
C17L C17K H2 108.5 . . ?
C17L C17K HE 108.5 . . ?
C17K C17L H3 109.1 . . ?
C17K C17L HF 109.1 . . ?
C17K C17L C17M 112.3(7) . . ?
H3 C17L HF 107.9 . . ?
C17M C17L H3 109.1 . . ?
C17M C17L HF 109.1 . . ?
C17L C17M H4 109.3 . . ?
C17L C17M HG 109.3 . . ?
H4 C17M HG 108.0 . . ?
C17N C17M C17L 111.6(7) . . ?
C17N C17M H4 109.3 . . ?
C17N C17M HG 109.3 . . ?
C17M C17N H5 109.4 . . ?
C17M C17N HH 109.4 . . ?
C17M C17N C17O 111.3(7) . . ?
H5 C17N HH 108.0 . . ?
C17O C17N H5 109.4 . . ?
C17O C17N HH 109.4 . . ?
C17B C17O H6 108.7 . . ?
C17B C17O HI 108.7 . . ?
C17N C17O C17B 114.4(7) . . ?
C17N C17O H6 108.7 . . ?
C17N C17O HI 108.7 . . ?
H6 C17O HI 107.6 . . ?
C17B C18B H18J 108.0 . . ?
C17B C18B H18K 108.0 . . ?
H18J C18B H18K 107.3 . . ?
C19B C18B C17B 117.1(6) . . ?
C19B C18B H18J 108.0 . . ?
C19B C18B H18K 108.0 . . ?
O8B C19B N7B 121.5(7) . . ?
O8B C19B C18B 122.8(7) . . ?
N7B C19B C18B 115.6(7) . . ?
N7B C20B C20K 106.3(7) . . ?
N7B C20B C20L 109.3(7) . . ?
N7B C20B C21B 112.7(6) . . ?
C20K C20B C21B 107.1(7) . . ?
C20L C20B C20K 110.6(7) . . ?
C20L C20B C21B 110.7(7) . . ?
C20B C20K H20R 109.5 . . ?
C20B C20K H20S 109.5 . . ?
C20B C20K H20T 109.5 . . ?
H20R C20K H20S 109.5 . . ?
H20R C20K H20T 109.5 . . ?
H20S C20K H20T 109.5 . . ?
C20B C20L H20U 109.5 . . ?
C20B C20L H20V 109.5 . . ?
C20B C20L H20W 109.5 . . ?
H20U C20L H20V 109.5 . . ?
H20U C20L H20W 109.5 . . ?
H20V C20L H20W 109.5 . . ?
O9B C21B N8B 123.6(7) . . ?
O9B C21B C20B 118.7(7) . . ?
N8B C21B C20B 117.5(7) . . ?
N8B C22B H22G 108.2 . . ?
N8B C22B H22H 108.2 . . ?
N8B C22B C23B 116.5(6) . . ?
H22G C22B H22H 107.3 . . ?
C23B C22B H22G 108.2 . . ?
C23B C22B H22H 108.2 . . ?
C22B C23B C23K 111.7(6) . . ?
C22B C23B C23O 105.0(6) . . ?
C22B C23B C24B 110.7(7) . . ?
C23O C23B C23K 107.5(6) . . ?
C23O C23B C24B 114.0(6) . . ?
C24B C23B C23K 107.9(6) . . ?
C23B C23K H23W 108.8 . . ?
C23B C23K H23X 108.8 . . ?
H23W C23K H23X 107.7 . . ?
C23L C23K C23B 113.8(7) . . ?
C23L C23K H23W 108.8 . . ?
C23L C23K H23X 108.8 . . ?
C23K C23L H23Y 109.5 . . ?
C23K C23L HJ 109.5 . . ?
C23K C23L C23M 110.9(7) . . ?
H23Y C23L HJ 108.0 . . ?
C23M C23L H23Y 109.5 . . ?
C23M C23L HJ 109.5 . . ?
C23L C23M H23Z 109.7 . . ?
C23L C23M HK 109.7 . . ?
H23Z C23M HK 108.2 . . ?
C23N C23M C23L 110.0(7) . . ?
C23N C23M H23Z 109.7 . . ?
C23N C23M HK 109.7 . . ?
C23M C23N H23 109.4 . . ?
C23M C23N HL 109.4 . . ?
C23M C23N C23O 111.0(7) . . ?
H23 C23N HL 108.0 . . ?
C23O C23N H23 109.4 . . ?
C23O C23N HL 109.4 . . ?
C23B C23O H7 108.7 . . ?
C23B C23O HM 108.7 . . ?
C23N C23O C23B 114.2(7) . . ?
C23N C23O H7 108.7 . . ?
C23N C23O HM 108.7 . . ?
H7 C23O HM 107.6 . . ?
C23B C24B H24Q 108.5 . . ?
C23B C24B H24R 108.5 . . ?
H24Q C24B H24R 107.5 . . ?
C25B C24B C23B 115.1(6) . . ?
C25B C24B H24Q 108.5 . . ?
C25B C24B H24R 108.5 . . ?
O10B C25B N9B 120.3(7) . . ?
O10B C25B C24B 122.5(7) . . ?
N9B C25B C24B 117.2(7) . . ?
N9B C26B C26K 110.9(8) . . ?
N9B C26B C26L 107.1(7) . . ?
N9B C26B C27B 107.7(7) . . ?
C26K C26B C26L 112.7(8) . . ?
C26K C26B C27B 111.4(8) . . ?
C27B C26B C26L 106.7(8) . . ?
C26B C26K H26S 109.5 . . ?
C26B C26K H26T 109.5 . . ?
C26B C26K H26U 109.5 . . ?
H26S C26K H26T 109.5 . . ?
H26S C26K H26U 109.5 . . ?
H26T C26K H26U 109.5 . . ?
C26B C26L H26V 109.5 . . ?
C26B C26L H26W 109.5 . . ?
C26B C26L H26X 109.5 . . ?
H26V C26L H26W 109.5 . . ?
H26V C26L H26X 109.5 . . ?
H26W C26L H26X 109.5 . . ?
O11B C27B C26B 118.7(8) . . ?
O12B C27B O11B 120.2(9) . . ?
O12B C27B C26B 120.9(9) . . ?
O1B C28B C28K 110.4(6) . . ?
O1B C28B C28L 102.1(6) . . ?
O1B C28B C28M 110.5(7) . . ?
C28K C28B C28M 113.3(7) . . ?
C28L C28B C28K 110.0(7) . . ?
C28L C28B C28M 110.0(7) . . ?
C28B C28K H28Z 109.5 . . ?
C28B C28K HN 109.5 . . ?
C28B C28K HO 109.5 . . ?
H28Z C28K HN 109.5 . . ?
H28Z C28K HO 109.5 . . ?
HN C28K HO 109.5 . . ?
C28B C28L H28 109.5 . . ?
C28B C28L HP 109.5 . . ?
C28B C28L HQ 109.5 . . ?
H28 C28L HP 109.5 . . ?
H28 C28L HQ 109.5 . . ?
HP C28L HQ 109.5 . . ?
C28B C28M H8 109.5 . . ?
C28B C28M HR 109.5 . . ?
C28B C28M HS 109.5 . . ?
H8 C28M HR 109.5 . . ?
H8 C28M HS 109.5 . . ?
HR C28M HS 109.5 . . ?
C1C O1C C28C 121.9(6) . . ?
C27C O11C H11C 109.5 . . ?
C1C N1C H1C 118.3 . . ?
C1C N1C C2C 123.4(7) . . ?
C2C N1C H1C 118.3 . . ?
C3C N2C H2C 118.7 . . ?
C3C N2C C4C 122.6(6) . . ?
C4C N2C H2C 118.7 . . ?
C7C N3C H3C 118.5 . . ?
C7C N3C C8C 123.0(7) . . ?
C8C N3C H3C 118.5 . . ?
C9C N4C H4C 118.7 . . ?
C9C N4C C10C 122.7(7) . . ?
C10C N4C H4C 118.7 . . ?
C13C N5C H5C 118.1 . . ?
C13C N5C C14C 123.8(7) . . ?
C14C N5C H5C 118.1 . . ?
C15C N6C H6C 118.8 . . ?
C15C N6C C16C 122.4(7) . . ?
C16C N6C H6C 118.8 . . ?
C19C N7C H7C 118.1 . . ?
C19C N7C C20C 123.7(6) . . ?
C20C N7C H7C 118.1 . . ?
C21C N8C H8C 120.6 . . ?
C21C N8C C22C 118.9(8) . . ?
C21C N8C C1S 129.3(12) . . ?
C22C N8C H8C 120.6 . . ?
C25C N9C H9C 119.0 . . ?
C25C N9C C26C 122.0(7) . . ?
C26C N9C H9C 119.0 . . ?
O2C C1C O1C 125.2(8) . . ?
O2C C1C N1C 124.7(7) . . ?
N1C C1C O1C 110.0(7) . . ?
N1C C2C C2Q 108.3(6) . . ?
N1C C2C C2R 110.2(7) . . ?
N1C C2C C3C 110.8(6) . . ?
C2Q C2C C2R 111.4(7) . . ?
C2Q C2C C3C 105.8(6) . . ?
C2R C2C C3C 110.3(7) . . ?
C2C C2Q H2QA 109.5 . . ?
C2C C2Q H2QB 109.5 . . ?
C2C C2Q H2QC 109.5 . . ?
H2QA C2Q H2QB 109.5 . . ?
H2QA C2Q H2QC 109.5 . . ?
H2QB C2Q H2QC 109.5 . . ?
C2C C2R H2RA 109.5 . . ?
C2C C2R H2RB 109.5 . . ?
C2C C2R H2RC 109.5 . . ?
H2RA C2R H2RB 109.5 . . ?
H2RA C2R H2RC 109.5 . . ?
H2RB C2R H2RC 109.5 . . ?
O3C C3C N2C 123.7(7) . . ?
O3C C3C C2C 119.2(7) . . ?
N2C C3C C2C 116.9(7) . . ?
N2C C4C H4CA 108.7 . . ?
N2C C4C H4CB 108.7 . . ?
N2C C4C C5C 114.4(6) . . ?
H4CA C4C H4CB 107.6 . . ?
C5C C4C H4CA 108.7 . . ?
C5C C4C H4CB 108.7 . . ?
C4C C5C C6C 108.8(6) . . ?
C5Q C5C C4C 110.6(6) . . ?
C5Q C5C C6C 107.5(6) . . ?
C5U C5C C4C 109.2(6) . . ?
C5U C5C C5Q 109.0(7) . . ?
C5U C5C C6C 111.7(6) . . ?
C5C C5Q H5QA 108.8 . . ?
C5C C5Q H5QB 108.8 . . ?
H5QA C5Q H5QB 107.7 . . ?
C5R C5Q C5C 113.6(7) . . ?
C5R C5Q H5QA 108.8 . . ?
C5R C5Q H5QB 108.8 . . ?
C5Q C5R H5RA 109.2 . . ?
C5Q C5R H5RB 109.2 . . ?
H5RA C5R H5RB 107.9 . . ?
C5S C5R C5Q 112.3(7) . . ?
C5S C5R H5RA 109.2 . . ?
C5S C5R H5RB 109.2 . . ?
C5R C5S H5SA 109.1 . . ?
C5R C5S H5SB 109.1 . . ?
H5SA C5S H5SB 107.8 . . ?
C5T C5S C5R 112.6(7) . . ?
C5T C5S H5SA 109.1 . . ?
C5T C5S H5SB 109.1 . . ?
C5S C5T H5TA 109.2 . . ?
C5S C5T H5TB 109.2 . . ?
C5S C5T C5U 111.8(7) . . ?
H5TA C5T H5TB 107.9 . . ?
C5U C5T H5TA 109.2 . . ?
C5U C5T H5TB 109.2 . . ?
C5C C5U C5T 114.0(7) . . ?
C5C C5U H5UA 108.8 . . ?
C5C C5U H5UB 108.8 . . ?
C5T C5U H5UA 108.8 . . ?
C5T C5U H5UB 108.8 . . ?
H5UA C5U H5UB 107.6 . . ?
C5C C6C H6CA 108.0 . . ?
C5C C6C H6CB 108.0 . . ?
H6CA C6C H6CB 107.3 . . ?
C7C C6C C5C 117.1(6) . . ?
C7C C6C H6CA 108.0 . . ?
C7C C6C H6CB 108.0 . . ?
O4C C7C N3C 121.6(8) . . ?
O4C C7C C6C 122.3(8) . . ?
N3C C7C C6C 116.2(7) . . ?
N3C C8C C8Q 107.7(7) . . ?
N3C C8C C8R 110.7(8) . . ?
N3C C8C C9C 112.9(7) . . ?
C8Q C8C C9C 105.0(8) . . ?
C8R C8C C8Q 110.3(8) . . ?
C8R C8C C9C 109.9(7) . . ?
C8C C8Q H8QA 109.5 . . ?
C8C C8Q H8QB 109.5 . . ?
C8C C8Q H8QC 109.5 . . ?
H8QA C8Q H8QB 109.5 . . ?
H8QA C8Q H8QC 109.5 . . ?
H8QB C8Q H8QC 109.5 . . ?
C8C C8R H8RA 109.5 . . ?
C8C C8R H8RB 109.5 . . ?
C8C C8R H8RC 109.5 . . ?
H8RA C8R H8RB 109.5 . . ?
H8RA C8R H8RC 109.5 . . ?
H8RB C8R H8RC 109.5 . . ?
O5C C9C N4C 124.2(8) . . ?
O5C C9C C8C 119.9(8) . . ?
N4C C9C C8C 115.9(7) . . ?
N4C C10C H10C 108.8 . . ?
N4C C10C H10D 108.8 . . ?
N4C C10C C11C 113.7(7) . . ?
H10C C10C H10D 107.7 . . ?
C11C C10C H10C 108.8 . . ?
C11C C10C H10D 108.8 . . ?
C10C C11C H11E 109.0 . . ?
C10C C11C H11F 109.0 . . ?
C10C C11C C12C 113.1(7) . . ?
H11E C11C H11F 107.8 . . ?
C12C C11C H11E 109.0 . . ?
C12C C11C H11F 109.0 . . ?
C11C C12C H12C 109.3 . . ?
C11C C12C H12D 109.3 . . ?
H12C C12C H12D 107.9 . . ?
C13C C12C C11C 111.7(7) . . ?
C13C C12C H12C 109.3 . . ?
C13C C12C H12D 109.3 . . ?
O6C C13C N5C 123.8(7) . . ?
O6C C13C C12C 121.8(8) . . ?
N5C C13C C12C 114.4(7) . . ?
N5C C14C C14Q 109.8(7) . . ?
N5C C14C C14R 107.9(7) . . ?
N5C C14C C15C 112.1(6) . . ?
C14R C14C C14Q 110.0(7) . . ?
C15C C14C C14Q 109.6(7) . . ?
C15C C14C C14R 107.4(7) . . ?
C14C C14Q H14A 109.5 . . ?
C14C C14Q H14B 109.5 . . ?
C14C C14Q H14C 109.5 . . ?
H14A C14Q H14B 109.5 . . ?
H14A C14Q H14C 109.5 . . ?
H14B C14Q H14C 109.5 . . ?
C14C C14R H14D 109.5 . . ?
C14C C14R H14E 109.5 . . ?
C14C C14R H14F 109.5 . . ?
H14D C14R H14E 109.5 . . ?
H14D C14R H14F 109.5 . . ?
H14E C14R H14F 109.5 . . ?
O7C C15C N6C 122.9(7) . . ?
O7C C15C C14C 119.4(7) . . ?
N6C C15C C14C 117.4(7) . . ?
N6C C16C H16C 108.2 . . ?
N6C C16C H16D 108.2 . . ?
N6C C16C C17C 116.3(6) . . ?
H16C C16C H16D 107.4 . . ?
C17C C16C H16C 108.2 . . ?
C17C C16C H16D 108.2 . . ?
C16C C17C C17Q 110.8(6) . . ?
C16C C17C C17U 109.0(6) . . ?
C16C C17C C18C 109.8(7) . . ?
C17U C17C C17Q 109.3(6) . . ?
C18C C17C C17Q 106.6(6) . . ?
C18C C17C C17U 111.3(6) . . ?
C17C C17Q H17K 108.8 . . ?
C17C C17Q H17L 108.8 . . ?
H17K C17Q H17L 107.7 . . ?
C17R C17Q C17C 113.8(7) . . ?
C17R C17Q H17K 108.8 . . ?
C17R C17Q H17L 108.8 . . ?
C17Q C17R H17M 109.2 . . ?
C17Q C17R H17N 109.2 . . ?
H17M C17R H17N 107.9 . . ?
C17S C17R C17Q 112.1(7) . . ?
C17S C17R H17M 109.2 . . ?
C17S C17R H17N 109.2 . . ?
C17R C17S H17O 109.2 . . ?
C17R C17S H17P 109.2 . . ?
C17R C17S C17T 111.9(7) . . ?
H17O C17S H17P 107.9 . . ?
C17T C17S H17O 109.2 . . ?
C17T C17S H17P 109.2 . . ?
C17S C17T H17Q 109.1 . . ?
C17S C17T H17R 109.1 . . ?
H17Q C17T H17R 107.9 . . ?
C17U C17T C17S 112.4(7) . . ?
C17U C17T H17Q 109.1 . . ?
C17U C17T H17R 109.1 . . ?
C17C C17U H17S 108.9 . . ?
C17C C17U H17T 108.9 . . ?
C17T C17U C17C 113.2(7) . . ?
C17T C17U H17S 108.9 . . ?
C17T C17U H17T 108.9 . . ?
H17S C17U H17T 107.7 . . ?
C17C C18C H18C 108.2 . . ?
C17C C18C H18D 108.2 . . ?
H18C C18C H18D 107.3 . . ?
C19C C18C C17C 116.5(6) . . ?
C19C C18C H18C 108.2 . . ?
C19C C18C H18D 108.2 . . ?
H18E C18Q H18F 109.5 . . ?
H18E C18Q H18G 109.5 . . ?
H18F C18Q H18G 109.5 . . ?
C20C C18Q H18E 109.5 . . ?
C20C C18Q H18F 109.5 . . ?
C20C C18Q H18G 109.5 . . ?
O8C C19C N7C 121.6(7) . . ?
O8C C19C C18C 123.2(7) . . ?
N7C C19C C18C 115.2(7) . . ?
N7C C20C C18Q 107.3(7) . . ?
N7C C20C C20R 110.6(7) . . ?
N7C C20C C21C 113.2(6) . . ?
C18Q C20C C21C 107.6(6) . . ?
C20R C20C C18Q 109.2(7) . . ?
C20R C20C C21C 108.9(7) . . ?
C20C C20R H20G 109.5 . . ?
C20C C20R H20H 109.5 . . ?
C20C C20R H20I 109.5 . . ?
H20G C20R H20H 109.5 . . ?
H20G C20R H20I 109.5 . . ?
H20H C20R H20I 109.5 . . ?
O9C C21C N8C 123.7(7) . . ?
O9C C21C C20C 120.7(7) . . ?
N8C C21C C20C 115.4(7) . . ?
O10C C25C N9C 120.7(9) . . ?
O10C C25C C24C 120.5(10) . . ?
O10C C25C C1P 130.3(14) . . ?
N9C C25C C24C 118.7(8) . . ?
N9C C25C C1P 105.4(13) . . ?
N9C C26C C26Q 107.3(8) . . ?
N9C C26C C26R 106.7(10) . . ?
C26Q C26C C26R 112.3(10) . . ?
C27C C26C N9C 108.8(7) . . ?
C27C C26C C26Q 109.8(10) . . ?
C27C C26C C26R 111.8(8) . . ?
C26C C26Q H26G 109.5 . . ?
C26C C26Q H26H 109.5 . . ?
C26C C26Q H26I 109.5 . . ?
H26G C26Q H26H 109.5 . . ?
H26G C26Q H26I 109.5 . . ?
H26H C26Q H26I 109.5 . . ?
C26C C26R H26J 109.5 . . ?
C26C C26R H26K 109.5 . . ?
C26C C26R H26L 109.5 . . ?
H26J C26R H26K 109.5 . . ?
H26J C26R H26L 109.5 . . ?
H26K C26R H26L 109.5 . . ?
O11C C27C C26C 117.3(8) . . ?
O12C C27C O11C 118.7(9) . . ?
O12C C27C C26C 123.8(10) . . ?
O1C C28C C28Q 110.3(7) . . ?
O1C C28C C28R 109.3(7) . . ?
O1C C28C C28S 102.2(7) . . ?
C28R C28C C28Q 111.7(9) . . ?
C28R C28C C28S 111.3(8) . . ?
C28S C28C C28Q 111.6(9) . . ?
C28C C28Q H28J 109.5 . . ?
C28C C28Q H28K 109.5 . . ?
C28C C28Q H28L 109.5 . . ?
H28J C28Q H28K 109.5 . . ?
H28J C28Q H28L 109.5 . . ?
H28K C28Q H28L 109.5 . . ?
C28C C28R H28M 109.5 . . ?
C28C C28R H28N 109.5 . . ?
C28C C28R H28O 109.5 . . ?
H28M C28R H28N 109.5 . . ?
H28M C28R H28O 109.5 . . ?
H28N C28R H28O 109.5 . . ?
C28C C28S H28P 109.5 . . ?
C28C C28S H28Q 109.5 . . ?
C28C C28S H28R 109.5 . . ?
H28P C28S H28Q 109.5 . . ?
H28P C28S H28R 109.5 . . ?
H28Q C28S H28R 109.5 . . ?
N8C C22C H22C 109.1 . . ?
N8C C22C H22D 109.1 . . ?
N8C C22C C23C 112.4(10) . . ?
H22C C22C H22D 107.9 . . ?
C23C C22C H22C 109.1 . . ?
C23C C22C H22D 109.1 . . ?
C22C C23C C24C 109.1(9) . . ?
C23Q C23C C22C 110.8(9) . . ?
C23Q C23C C23U 109.9(9) . . ?
C23Q C23C C24C 109.3(9) . . ?
C23U C23C C22C 104.2(9) . . ?
C23U C23C C24C 113.4(9) . . ?
C23C C23Q H23A 109.0 . . ?
C23C C23Q H23B 109.0 . . ?
C23C C23Q C23R 113.1(10) . . ?
H23A C23Q H23B 107.8 . . ?
C23R C23Q H23A 109.0 . . ?
C23R C23Q H23B 109.0 . . ?
C23Q C23R H23C 109.4 . . ?
C23Q C23R H23D 109.4 . . ?
H23C C23R H23D 108.0 . . ?
C23S C23R C23Q 111.1(11) . . ?
C23S C23R H23C 109.4 . . ?
C23S C23R H23D 109.4 . . ?
C23R C23S H23E 109.7 . . ?
C23R C23S H23F 109.7 . . ?
H23E C23S H23F 108.2 . . ?
C23T C23S C23R 109.7(12) . . ?
C23T C23S H23E 109.7 . . ?
C23T C23S H23F 109.7 . . ?
C23S C23T H23G 109.1 . . ?
C23S C23T H23H 109.1 . . ?
H23G C23T H23H 107.9 . . ?
C23U C23T C23S 112.4(12) . . ?
C23U C23T H23G 109.1 . . ?
C23U C23T H23H 109.1 . . ?
C23C C23U H23I 109.0 . . ?
C23C C23U H23J 109.0 . . ?
C23T C23U C23C 113.1(11) . . ?
C23T C23U H23I 109.0 . . ?
C23T C23U H23J 109.0 . . ?
H23I C23U H23J 107.8 . . ?
C25C C24C H24M 107.9 . . ?
C25C C24C H24N 107.9 . . ?
C23C C24C C25C 117.8(9) . . ?
C23C C24C H24M 107.9 . . ?
C23C C24C H24N 107.9 . . ?
H24M C24C H24N 107.2 . . ?
H1NA C1N H1NB 108.1 . . ?
C1O C1N H1NA 109.6 . . ?
C1O C1N H1NB 109.6 . . ?
C20 C1N H1NA 109.6 . . ?
C20 C1N H1NB 109.6 . . ?
C20 C1N C1O 110(2) . . ?
C1P C1O C1N 113(2) . . ?
C1P C1O C1Q 102.5(19) . . ?
C1P C1O C1S 112(2) . . ?
C1Q C1O C1N 111(2) . . ?
C1S C1O C1N 108(2) . . ?
C1S C1O C1Q 110(2) . . ?
C25C C1P C1O 97.0(18) . . ?
C25C C1P H1PA 112.4 . . ?
C25C C1P H1PB 112.4 . . ?
C1O C1P H1PA 112.4 . . ?
C1O C1P H1PB 112.4 . . ?
H1PA C1P H1PB 109.9 . . ?
C1O C1Q H1QA 108.8 . . ?
C1O C1Q H1QB 108.8 . . ?
C1O C1Q C1R 114(2) . . ?
H1QA C1Q H1QB 107.7 . . ?
C1R C1Q H1QA 108.8 . . ?
C1R C1Q H1QB 108.8 . . ?
C1Q C1R H1RA 109.1 . . ?
C1Q C1R H1RB 109.1 . . ?
H1RA C1R H1RB 107.9 . . ?
C23 C1R C1Q 112(2) . . ?
C23 C1R H1RA 109.1 . . ?
C23 C1R H1RB 109.1 . . ?
N8C C1S C1O 127(2) . . ?
N8C C1S H1SA 105.7 . . ?
N8C C1S H1SB 105.7 . . ?
C1O C1S H1SA 105.7 . . ?
C1O C1S H1SB 105.7 . . ?
H1SA C1S H1SB 106.1 . . ?
C1N C20 H20J 108.2 . . ?
C1N C20 H20K 108.2 . . ?
C1N C20 C23 116(3) . . ?
H20J C20 H20K 107.4 . . ?
C23 C20 H20J 108.2 . . ?
C23 C20 H20K 108.2 . . ?
C1R C23 C20 108(3) . . ?
C1R C23 H23K 110.2 . . ?
C1R C23 H23L 110.2 . . ?
C20 C23 H23K 110.2 . . ?
C20 C23 H23L 110.2 . . ?
H23K C23 H23L 108.5 . . ?
C1D O1D C28D 122.7(6) . . ?
C27D O11D H11D 109.5 . . ?
C1D N1D H1D 118.9 . . ?
C1D N1D C2D 122.1(7) . . ?
C2D N1D H1D 118.9 . . ?
C3D N2D H2D 118.2 . . ?
C3D N2D C4D 123.7(6) . . ?
C4D N2D H2D 118.2 . . ?
C7D N3D H3D 118.6 . . ?
C7D N3D C8D 122.8(7) . . ?
C8D N3D H3D 118.6 . . ?
C9D N4D H4D 117.8 . . ?
C9D N4D C10D 124.4(7) . . ?
C10D N4D H4D 117.8 . . ?
C13D N5D H5D 118.0 . . ?
C13D N5D C14D 124.1(7) . . ?
C14D N5D H5D 118.0 . . ?
C15D N6D H6D 118.4 . . ?
C15D N6D C16D 123.2(7) . . ?
C16D N6D H6D 118.4 . . ?
C19D N7D H7D 117.6 . . ?
C19D N7D C20D 124.9(7) . . ?
C20D N7D H7D 117.6 . . ?
C21D N8D H8D 121.0 . . ?
C21D N8D H8DA 117.1 . . ?
C21D N8D C22D 118.0(9) . . ?
C21D N8D C1L 125.8(11) . . ?
C22D N8D H8D 121.0 . . ?
C1L N8D H8DA 117.1 . . ?
C25D N9D H9D 119.2 . . ?
C25D N9D C26D 121.7(8) . . ?
C26D N9D H9D 119.2 . . ?
O1D C1D N1D 109.7(7) . . ?
O2D C1D O1D 124.7(7) . . ?
O2D C1D N1D 125.5(7) . . ?
N1D C2D C2V 106.9(6) . . ?
N1D C2D C2W 110.0(7) . . ?
N1D C2D C3D 111.6(6) . . ?
C2W C2D C2V 108.6(7) . . ?
C3D C2D C2V 107.6(7) . . ?
C3D C2D C2W 111.8(7) . . ?
C2D C2V H2VA 109.5 . . ?
C2D C2V H2VB 109.5 . . ?
C2D C2V H2VC 109.5 . . ?
H2VA C2V H2VB 109.5 . . ?
H2VA C2V H2VC 109.5 . . ?
H2VB C2V H2VC 109.5 . . ?
C2D C2W H2WA 109.5 . . ?
C2D C2W H2WB 109.5 . . ?
C2D C2W H2WC 109.5 . . ?
H2WA C2W H2WB 109.5 . . ?
H2WA C2W H2WC 109.5 . . ?
H2WB C2W H2WC 109.5 . . ?
O3D C3D N2D 122.1(7) . . ?
O3D C3D C2D 120.6(7) . . ?
N2D C3D C2D 117.1(7) . . ?
N2D C4D H4DA 108.6 . . ?
N2D C4D H4DB 108.6 . . ?
N2D C4D C5D 114.8(6) . . ?
H4DA C4D H4DB 107.5 . . ?
C5D C4D H4DA 108.6 . . ?
C5D C4D H4DB 108.6 . . ?
C4D C5D C6D 109.3(7) . . ?
C5V C5D C4D 111.5(6) . . ?
C5V C5D C6D 107.2(6) . . ?
C5Z C5D C4D 109.1(6) . . ?
C5Z C5D C5V 108.1(7) . . ?
C5Z C5D C6D 111.6(6) . . ?
C5D C5V H5VA 109.1 . . ?
C5D C5V H5VB 109.1 . . ?
H5VA C5V H5VB 107.9 . . ?
C5W C5V C5D 112.4(7) . . ?
C5W C5V H5VA 109.1 . . ?
C5W C5V H5VB 109.1 . . ?
C5V C5W H5WA 109.1 . . ?
C5V C5W H5WB 109.1 . . ?
H5WA C5W H5WB 107.8 . . ?
C5X C5W C5V 112.5(7) . . ?
C5X C5W H5WA 109.1 . . ?
C5X C5W H5WB 109.1 . . ?
C5W C5X H5XA 109.5 . . ?
C5W C5X H5XB 109.5 . . ?
H5XA C5X H5XB 108.1 . . ?
C5Y C5X C5W 110.7(7) . . ?
C5Y C5X H5XA 109.5 . . ?
C5Y C5X H5XB 109.5 . . ?
C5X C5Y H5YA 109.3 . . ?
C5X C5Y H5YB 109.3 . . ?
H5YA C5Y H5YB 108.0 . . ?
C5Z C5Y C5X 111.6(7) . . ?
C5Z C5Y H5YA 109.3 . . ?
C5Z C5Y H5YB 109.3 . . ?
C5D C5Z H5ZA 108.8 . . ?
C5D C5Z H5ZB 108.8 . . ?
C5Y C5Z C5D 113.9(7) . . ?
C5Y C5Z H5ZA 108.8 . . ?
C5Y C5Z H5ZB 108.8 . . ?
H5ZA C5Z H5ZB 107.7 . . ?
C5D C6D H6DA 108.3 . . ?
C5D C6D H6DB 108.3 . . ?
H6DA C6D H6DB 107.4 . . ?
C7D C6D C5D 116.0(6) . . ?
C7D C6D H6DA 108.3 . . ?
C7D C6D H6DB 108.3 . . ?
O4D C7D N3D 121.0(8) . . ?
O4D C7D C6D 122.3(8) . . ?
N3D C7D C6D 116.7(7) . . ?
N3D C8D C8V 105.4(7) . . ?
N3D C8D C8W 111.4(8) . . ?
N3D C8D C9D 112.0(7) . . ?
C8W C8D C8V 109.3(8) . . ?
C8W C8D C9D 110.1(7) . . ?
C9D C8D C8V 108.5(8) . . ?
C8D C8V H8VA 109.5 . . ?
C8D C8V H8VB 109.5 . . ?
C8D C8V H8VC 109.5 . . ?
H8VA C8V H8VB 109.5 . . ?
H8VA C8V H8VC 109.5 . . ?
H8VB C8V H8VC 109.5 . . ?
C8D C8W H8WA 109.5 . . ?
C8D C8W H8WB 109.5 . . ?
C8D C8W H8WC 109.5 . . ?
H8WA C8W H8WB 109.5 . . ?
H8WA C8W H8WC 109.5 . . ?
H8WB C8W H8WC 109.5 . . ?
O5D C9D N4D 122.1(8) . . ?
O5D C9D C8D 119.9(8) . . ?
N4D C9D C8D 117.7(7) . . ?
N4D C10D H10A 108.8 . . ?
N4D C10D H10B 108.8 . . ?
N4D C10D C11D 113.8(7) . . ?
H10A C10D H10B 107.7 . . ?
C11D C10D H10A 108.8 . . ?
C11D C10D H10B 108.8 . . ?
C10D C11D H11A 109.0 . . ?
C10D C11D H11B 109.0 . . ?
H11A C11D H11B 107.8 . . ?
C12D C11D C10D 112.9(8) . . ?
C12D C11D H11A 109.0 . . ?
C12D C11D H11B 109.0 . . ?
C11D C12D H12A 109.2 . . ?
C11D C12D H12B 109.2 . . ?
C11D C12D C13D 111.9(7) . . ?
H12A C12D H12B 107.9 . . ?
C13D C12D H12A 109.2 . . ?
C13D C12D H12B 109.2 . . ?
O6D C13D N5D 122.4(7) . . ?
O6D C13D C12D 123.1(8) . . ?
N5D C13D C12D 114.5(7) . . ?
H13A C13V H13B 109.5 . . ?
H13A C13V H13C 109.5 . . ?
H13B C13V H13C 109.5 . . ?
C14D C13V H13A 109.5 . . ?
C14D C13V H13B 109.5 . . ?
C14D C13V H13C 109.5 . . ?
H13D C13W H13E 109.5 . . ?
H13D C13W H13F 109.5 . . ?
H13E C13W H13F 109.5 . . ?
C14D C13W H13D 109.5 . . ?
C14D C13W H13E 109.5 . . ?
C14D C13W H13F 109.5 . . ?
N5D C14D C13V 109.0(7) . . ?
N5D C14D C13W 107.4(6) . . ?
N5D C14D C15D 111.1(6) . . ?
C13V C14D C13W 110.8(7) . . ?
C15D C14D C13V 111.1(7) . . ?
C15D C14D C13W 107.4(7) . . ?
O7D C15D N6D 121.8(7) . . ?
O7D C15D C14D 119.0(7) . . ?
N6D C15D C14D 118.8(7) . . ?
N6D C16D H16A 108.2 . . ?
N6D C16D H16B 108.2 . . ?
N6D C16D C17D 116.2(6) . . ?
H16A C16D H16B 107.4 . . ?
C17D C16D H16A 108.2 . . ?
C17D C16D H16B 108.2 . . ?
C16D C17D C17V 111.0(6) . . ?
C16D C17D C17Z 108.8(6) . . ?
C16D C17D C18D 108.8(6) . . ?
C17V C17D C18D 108.1(6) . . ?
C17Z C17D C17V 108.9(6) . . ?
C17Z C17D C18D 111.3(6) . . ?
C17D C17V H17A 108.4 . . ?
C17D C17V H17B 108.4 . . ?
H17A C17V H17B 107.5 . . ?
C17W C17V C17D 115.5(6) . . ?
C17W C17V H17A 108.4 . . ?
C17W C17V H17B 108.4 . . ?
C17V C17W H17C 109.5 . . ?
C17V C17W H17D 109.5 . . ?
C17V C17W C17X 110.9(7) . . ?
H17C C17W H17D 108.0 . . ?
C17X C17W H17C 109.5 . . ?
C17X C17W H17D 109.5 . . ?
C17W C17X H17E 109.2 . . ?
C17W C17X H17F 109.2 . . ?
H17E C17X H17F 107.9 . . ?
C17Y C17X C17W 112.2(7) . . ?
C17Y C17X H17E 109.2 . . ?
C17Y C17X H17F 109.2 . . ?
C17X C17Y H17G 109.1 . . ?
C17X C17Y H17H 109.1 . . ?
C17X C17Y C17Z 112.4(7) . . ?
H17G C17Y H17H 107.9 . . ?
C17Z C17Y H17G 109.1 . . ?
C17Z C17Y H17H 109.1 . . ?
C17D C17Z C17Y 113.6(6) . . ?
C17D C17Z H17I 108.8 . . ?
C17D C17Z H17J 108.8 . . ?
C17Y C17Z H17I 108.8 . . ?
C17Y C17Z H17J 108.8 . . ?
H17I C17Z H17J 107.7 . . ?
C17D C18D H18A 107.9 . . ?
C17D C18D H18B 107.9 . . ?
H18A C18D H18B 107.2 . . ?
C19D C18D C17D 117.4(6) . . ?
C19D C18D H18A 107.9 . . ?
C19D C18D H18B 107.9 . . ?
O8D C19D N7D 120.5(7) . . ?
O8D C19D C18D 123.0(7) . . ?
N7D C19D C18D 116.4(7) . . ?
N7D C20D C20V 106.8(7) . . ?
N7D C20D C20W 109.6(7) . . ?
N7D C20D C21D 111.7(7) . . ?
C20V C20D C21D 108.2(7) . . ?
C20W C20D C20V 109.8(7) . . ?
C20W C20D C21D 110.7(7) . . ?
C20D C20V H20A 109.5 . . ?
C20D C20V H20B 109.5 . . ?
C20D C20V H20C 109.5 . . ?
H20A C20V H20B 109.5 . . ?
H20A C20V H20C 109.5 . . ?
H20B C20V H20C 109.5 . . ?
C20D C20W H20D 109.5 . . ?
C20D C20W H20E 109.5 . . ?
C20D C20W H20F 109.5 . . ?
H20D C20W H20E 109.5 . . ?
H20D C20W H20F 109.5 . . ?
H20E C20W H20F 109.5 . . ?
O9D C21D N8D 123.6(8) . . ?
O9D C21D C20D 119.3(7) . . ?
N8D C21D C20D 116.6(7) . . ?
O10D C25D N9D 120.3(9) . . ?
O10D C25D C24D 118.7(11) . . ?
O10D C25D C1G 128.9(13) . . ?
N9D C25D C24D 120.5(9) . . ?
N9D C25D C1G 108.6(13) . . ?
N9D C26D C26V 110.4(8) . . ?
N9D C26D C26W 111.5(10) . . ?
N9D C26D C27D 110.4(8) . . ?
C26V C26D C26W 109.8(10) . . ?
C26V C26D C27D 106.3(10) . . ?
C27D C26D C26W 108.3(8) . . ?
C26D C26V H26A 109.5 . . ?
C26D C26V H26B 109.5 . . ?
C26D C26V H26C 109.5 . . ?
H26A C26V H26B 109.5 . . ?
H26A C26V H26C 109.5 . . ?
H26B C26V H26C 109.5 . . ?
C26D C26W H26D 109.5 . . ?
C26D C26W H26E 109.5 . . ?
C26D C26W H26F 109.5 . . ?
H26D C26W H26E 109.5 . . ?
H26D C26W H26F 109.5 . . ?
H26E C26W H26F 109.5 . . ?
O11D C27D C26D 115.9(8) . . ?
O12D C27D O11D 119.8(9) . . ?
O12D C27D C26D 124.3(10) . . ?
O1D C28D C28V 111.4(7) . . ?
O1D C28D C28W 102.7(7) . . ?
O1D C28D C28X 108.6(7) . . ?
C28V C28D C28W 110.5(8) . . ?
C28V C28D C28X 113.0(8) . . ?
C28W C28D C28X 110.2(8) . . ?
C28D C28V H28A 109.5 . . ?
C28D C28V H28B 109.5 . . ?
C28D C28V H28C 109.5 . . ?
H28A C28V H28B 109.5 . . ?
H28A C28V H28C 109.5 . . ?
H28B C28V H28C 109.5 . . ?
C28D C28W H28D 109.5 . . ?
C28D C28W H28E 109.5 . . ?
C28D C28W H28F 109.5 . . ?
H28D C28W H28E 109.5 . . ?
H28D C28W H28F 109.5 . . ?
H28E C28W H28F 109.5 . . ?
C28D C28X H28G 109.5 . . ?
C28D C28X H28H 109.5 . . ?
C28D C28X H28I 109.5 . . ?
H28G C28X H28H 109.5 . . ?
H28G C28X H28I 109.5 . . ?
H28H C28X H28I 109.5 . . ?
N8D C22D H22A 109.7 . . ?
N8D C22D H22B 109.7 . . ?
N8D C22D C23D 109.8(12) . . ?
H22A C22D H22B 108.2 . . ?
C23D C22D H22A 109.7 . . ?
C23D C22D H22B 109.7 . . ?
C24D C23D C22D 108.6(10) . . ?
C24V C23D C22D 113.0(11) . . ?
C24V C23D C24D 110.4(11) . . ?
C24Z C23D C22D 104.2(10) . . ?
C24Z C23D C24D 111.3(11) . . ?
C24Z C23D C24V 109.2(10) . . ?
C25D C24D H24A 106.8 . . ?
C25D C24D H24B 106.8 . . ?
C23D C24D C25D 122.1(10) . . ?
C23D C24D H24A 106.8 . . ?
C23D C24D H24B 106.8 . . ?
H24A C24D H24B 106.6 . . ?
C23D C24V H24C 108.7 . . ?
C23D C24V H24D 108.7 . . ?
H24C C24V H24D 107.6 . . ?
C24W C24V C23D 114.4(11) . . ?
C24W C24V H24C 108.7 . . ?
C24W C24V H24D 108.7 . . ?
C24V C24W H24E 109.1 . . ?
C24V C24W H24F 109.1 . . ?
H24E C24W H24F 107.8 . . ?
C24X C24W C24V 112.6(12) . . ?
C24X C24W H24E 109.1 . . ?
C24X C24W H24F 109.1 . . ?
C24W C24X H24G 109.3 . . ?
C24W C24X H24H 109.3 . . ?
C24W C24X C24Y 111.6(12) . . ?
H24G C24X H24H 108.0 . . ?
C24Y C24X H24G 109.3 . . ?
C24Y C24X H24H 109.3 . . ?
C24X C24Y H24I 109.5 . . ?
C24X C24Y H24J 109.5 . . ?
C24X C24Y C24Z 110.9(12) . . ?
H24I C24Y H24J 108.0 . . ?
C24Z C24Y H24I 109.5 . . ?
C24Z C24Y H24J 109.5 . . ?
C23D C24Z C24Y 115.0(11) . . ?
C23D C24Z H24K 108.5 . . ?
C23D C24Z H24L 108.5 . . ?
C24Y C24Z H24K 108.5 . . ?
C24Y C24Z H24L 108.5 . . ?
H24K C24Z H24L 107.5 . . ?
C1G C1F C1H 102(2) . . ?
C1G C1F C1I 113(2) . . ?
C1G C1F C1L 112.7(19) . . ?
C1H C1F C1I 107(2) . . ?
C1H C1F C1L 114(2) . . ?
C1I C1F C1L 108(2) . . ?
C25D C1G C1F 99.8(17) . . ?
C25D C1G H1GA 111.8 . . ?
C25D C1G H1GB 111.8 . . ?
C1F C1G H1GA 111.8 . . ?
C1F C1G H1GB 111.8 . . ?
H1GA C1G H1GB 109.5 . . ?
C1F C1H H1HA 107.8 . . ?
C1F C1H H1HB 107.8 . . ?
C1F C1H C1J 118(2) . . ?
H1HA C1H H1HB 107.1 . . ?
C1J C1H H1HA 107.8 . . ?
C1J C1H H1HB 107.8 . . ?
C1F C1I H1IA 109.1 . . ?
C1F C1I H1IB 109.1 . . ?
H1IA C1I H1IB 107.8 . . ?
C1K C1I C1F 112(2) . . ?
C1K C1I H1IA 109.1 . . ?
C1K C1I H1IB 109.1 . . ?
C1H C1J H1JA 109.6 . . ?
C1H C1J H1JB 109.6 . . ?
H1JA C1J H1JB 108.1 . . ?
C1M C1J C1H 110(2) . . ?
C1M C1J H1JA 109.6 . . ?
C1M C1J H1JB 109.6 . . ?
C1I C1K H1KA 108.3 . . ?
C1I C1K H1KB 108.3 . . ?
C1I C1K C1M 116(2) . . ?
H1KA C1K H1KB 107.4 . . ?
C1M C1K H1KA 108.3 . . ?
C1M C1K H1KB 108.3 . . ?
N8D C1L C1F 120.4(18) . . ?
N8D C1L H1LA 107.2 . . ?
N8D C1L H1LB 107.2 . . ?
C1F C1L H1LA 107.2 . . ?
C1F C1L H1LB 107.2 . . ?
H1LA C1L H1LB 106.9 . . ?
C1J C1M C1K 106(2) . . ?
C1J C1M H1MA 110.6 . . ?
C1J C1M H1MB 110.6 . . ?
C1K C1M H1MA 110.6 . . ?
C1K C1M H1MB 110.6 . . ?
H1MA C1M H1MB 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A O3A -146.0(7) . . . . ?
N1A C2A C3A N2A 37.8(9) . . . . ?
N2A C4A C5A C5E 57.4(9) . . . . ?
N2A C4A C5A C5I 175.6(6) . . . . ?
N2A C4A C5A C6A -60.6(8) . . . . ?
N3A C8A C9A O5A -141.6(8) . . . . ?
N3A C8A C9A N4A 44.1(10) . . . . ?
N4A C10A C11A C12A -58.6(10) . . . . ?
N5A C14A C15A O7A -139.9(8) . . . . ?
N5A C14A C15A N6A 44.5(10) . . . . ?
N6A C16A C17A C17E 63.5(9) . . . . ?
N6A C16A C17A C17I -175.6(7) . . . . ?
N6A C16A C17A C18A -55.0(9) . . . . ?
N7A C20A C21A O9A -145.5(7) . . . . ?
N7A C20A C21A N8A 39.6(10) . . . . ?
N8A C22A C23A C23E 72.4(9) . . . . ?
N8A C22A C23A C23I -170.7(7) . . . . ?
N8A C22A C23A C24A -48.4(9) . . . . ?
N9A C26A C27A O11A -138.7(9) . . . . ?
N9A C26A C27A O12A 45.4(10) . . . . ?
C1A O1A C28A C28E 66.2(10) . . . . ?
C1A O1A C28A C28F -173.7(8) . . . . ?
C1A O1A C28A C28G -59.0(10) . . . . ?
C1A N1A C2A C2E 174.3(7) . . . . ?
C1A N1A C2A C2F -65.4(9) . . . . ?
C1A N1A C2A C3A 57.8(9) . . . . ?
C2A N1A C1A O1A 175.1(7) . . . . ?
C2A N1A C1A O2A -2.9(12) . . . . ?
C2E C2A C3A O3A 97.0(9) . . . . ?
C2E C2A C3A N2A -79.1(8) . . . . ?
C2F C2A C3A O3A -22.4(10) . . . . ?
C2F C2A C3A N2A 161.5(7) . . . . ?
C3A N2A C4A C5A 131.1(8) . . . . ?
C4A N2A C3A O3A -1.2(12) . . . . ?
C4A N2A C3A C2A 174.8(6) . . . . ?
C4A C5A C5E C5F 62.1(9) . . . . ?
C4A C5A C5I C5H -68.2(9) . . . . ?
C4A C5A C6A C7A -52.8(9) . . . . ?
C5A C5E C5F C5G 58.0(10) . . . . ?
C5A C6A C7A O4A -65.0(10) . . . . ?
C5A C6A C7A N3A 117.3(8) . . . . ?
C5E C5A C5I C5H 52.0(9) . . . . ?
C5E C5A C6A C7A -173.4(7) . . . . ?
C5E C5F C5G C5H -52.8(10) . . . . ?
C5F C5G C5H C5I 48.1(9) . . . . ?
C5G C5H C5I C5A -49.6(9) . . . . ?
C5I C5A C5E C5F -56.1(9) . . . . ?
C5I C5A C6A C7A 68.0(9) . . . . ?
C6A C5A C5E C5F -178.0(7) . . . . ?
C6A C5A C5I C5H 169.9(7) . . . . ?
C7A N3A C8A C8E 174.6(8) . . . . ?
C7A N3A C8A C8F -66.1(10) . . . . ?
C7A N3A C8A C9A 56.6(11) . . . . ?
C8A N3A C7A O4A -8.6(12) . . . . ?
C8A N3A C7A C6A 169.1(7) . . . . ?
C8E C8A C9A O5A 101.7(9) . . . . ?
C8E C8A C9A N4A -72.6(9) . . . . ?
C8F C8A C9A O5A -19.6(11) . . . . ?
C8F C8A C9A N4A 166.1(8) . . . . ?
C9A N4A C10A C11A 132.4(9) . . . . ?
C10A N4A C9A O5A -1.5(14) . . . . ?
C10A N4A C9A C8A 172.2(7) . . . . ?
C10A C11A C12A C13A -54.9(10) . . . . ?
C11A C12A C13A O6A -66.0(11) . . . . ?
C11A C12A C13A N5A 113.4(9) . . . . ?
C13A N5A C14A C14E 171.4(8) . . . . ?
C13A N5A C14A C14F -68.8(10) . . . . ?
C13A N5A C14A C15A 55.3(10) . . . . ?
C14A N5A C13A O6A -9.7(13) . . . . ?
C14A N5A C13A C12A 171.0(7) . . . . ?
C14E C14A C15A O7A 103.1(9) . . . . ?
C14E C14A C15A N6A -72.4(9) . . . . ?
C14F C14A C15A O7A -17.5(11) . . . . ?
C14F C14A C15A N6A 166.9(8) . . . . ?
C15A N6A C16A C17A 126.5(8) . . . . ?
C16A N6A C15A O7A -5.9(12) . . . . ?
C16A N6A C15A C14A 169.5(7) . . . . ?
C16A C17A C17E C17F 69.9(9) . . . . ?
C16A C17A C17I C17H -72.2(8) . . . . ?
C16A C17A C18A C19A -59.1(9) . . . . ?
C17A C17E C17F C17G 53.3(9) . . . . ?
C17A C18A C19A O8A -60.9(10) . . . . ?
C17A C18A C19A N7A 121.3(8) . . . . ?
C17E C17A C17I C17H 50.8(9) . . . . ?
C17E C17A C18A C19A 178.7(7) . . . . ?
C17E C17F C17G C17H -54.1(9) . . . . ?
C17F C17G C17H C17I 54.7(9) . . . . ?
C17G C17H C17I C17A -54.5(9) . . . . ?
C17I C17A C17E C17F -50.3(9) . . . . ?
C17I C17A C18A C19A 59.7(9) . . . . ?
C18A C17A C17E C17F -170.4(7) . . . . ?
C18A C17A C17I C17H 168.4(7) . . . . ?
C19A N7A C20A C20E 175.9(7) . . . . ?
C19A N7A C20A C20F -64.0(10) . . . . ?
C19A N7A C20A C21A 60.0(10) . . . . ?
C20A N7A C19A O8A -10.9(12) . . . . ?
C20A N7A C19A C18A 167.0(7) . . . . ?
C20E C20A C21A O9A 99.3(9) . . . . ?
C20E C20A C21A N8A -75.6(9) . . . . ?
C20F C20A C21A O9A -22.2(11) . . . . ?
C20F C20A C21A N8A 162.9(7) . . . . ?
C21A N8A C22A C23A 130.0(8) . . . . ?
C22A N8A C21A O9A -8.0(12) . . . . ?
C22A N8A C21A C20A 166.7(7) . . . . ?
C22A C23A C23E C23F 167.6(7) . . . . ?
C22A C23A C23I C23H -170.7(8) . . . . ?
C22A C23A C24A C25A -60.1(9) . . . . ?
C23A C23E C23F C23G -57.7(10) . . . . ?
C23A C24A C25A O10A -70.1(10) . . . . ?
C23A C24A C25A N9A 109.9(9) . . . . ?
C23E C23A C23I C23H -51.2(10) . . . . ?
C23E C23A C24A C25A 177.1(7) . . . . ?
C23E C23F C23G C23H 58.5(11) . . . . ?
C23F C23G C23H C23I -55.4(11) . . . . ?
C23G C23H C23I C23A 53.7(11) . . . . ?
C23I C23A C23E C23F 52.1(9) . . . . ?
C23I C23A C24A C25A 57.7(10) . . . . ?
C24A C23A C23E C23F -70.5(9) . . . . ?
C24A C23A C23I C23H 68.7(10) . . . . ?
C25A N9A C26A C26E 165.3(8) . . . . ?
C25A N9A C26A C26F -73.3(10) . . . . ?
C25A N9A C26A C27A 48.6(11) . . . . ?
C26A N9A C25A O10A -0.8(12) . . . . ?
C26A N9A C25A C24A 179.2(7) . . . . ?
C26E C26A C27A O11A 103.9(10) . . . . ?
C26E C26A C27A O12A -72.0(9) . . . . ?
C26F C26A C27A O11A -16.5(13) . . . . ?
C26F C26A C27A O12A 167.5(8) . . . . ?
C28A O1A C1A O2A -6.2(12) . . . . ?
C28A O1A C1A N1A 175.9(7) . . . . ?
N1 C10B C11B C12B 55.3(10) . . . . ?
N1B C2B C3B O3B 145.7(7) . . . . ?
N1B C2B C3B N2B -36.5(9) . . . . ?
N2B C4B C5B C5K -56.4(8) . . . . ?
N2B C4B C5B C5O -175.1(6) . . . . ?
N2B C4B C5B C6B 60.2(8) . . . . ?
N3B C8B C9B O5B 141.3(8) . . . . ?
N3B C8B C9B N1 -41.7(10) . . . . ?
N5B C14B C15B O7B 140.0(8) . . . . ?
N5B C14B C15B N6B -46.8(10) . . . . ?
N6B C16B C17B C17K -63.8(9) . . . . ?
N6B C16B C17B C17O 176.3(7) . . . . ?
N6B C16B C17B C18B 54.9(8) . . . . ?
N7B C20B C21B O9B 145.3(7) . . . . ?
N7B C20B C21B N8B -39.6(10) . . . . ?
N8B C22B C23B C23K -73.7(9) . . . . ?
N8B C22B C23B C23O 170.1(7) . . . . ?
N8B C22B C23B C24B 46.5(9) . . . . ?
N9B C26B C27B O11B -47.9(10) . . . . ?
N9B C26B C27B O12B 137.3(8) . . . . ?
C1B O1B C28B C28K -66.3(9) . . . . ?
C1B O1B C28B C28L 176.8(7) . . . . ?
C1B O1B C28B C28M 59.9(9) . . . . ?
C1B N1B C2B C2K -174.5(7) . . . . ?
C1B N1B C2B C2L 64.9(9) . . . . ?
C1B N1B C2B C3B -58.3(9) . . . . ?
C2B N1B C1B O1B -177.5(6) . . . . ?
C2B N1B C1B O2B 4.7(12) . . . . ?
C2K C2B C3B O3B -97.8(8) . . . . ?
C2K C2B C3B N2B 80.0(8) . . . . ?
C2L C2B C3B O3B 22.9(10) . . . . ?
C2L C2B C3B N2B -159.3(7) . . . . ?
C3B N2B C4B C5B -131.3(7) . . . . ?
C4B N2B C3B O3B 1.9(11) . . . . ?
C4B N2B C3B C2B -175.8(7) . . . . ?
C4B C5B C5K C5L -64.9(9) . . . . ?
C4B C5B C5O C5N 65.5(9) . . . . ?
C4B C5B C6B C7B 55.1(9) . . . . ?
C5B C5K C5L C5M -56.6(9) . . . . ?
C5B C6B C7B O4B 62.9(10) . . . . ?
C5B C6B C7B N3B -116.1(8) . . . . ?
C5K C5B C5O C5N -54.9(9) . . . . ?
C5K C5B C6B C7B 174.3(7) . . . . ?
C5K C5L C5M C5N 52.1(9) . . . . ?
C5L C5M C5N C5O -51.3(9) . . . . ?
C5M C5N C5O C5B 54.3(9) . . . . ?
C5O C5B C5K C5L 55.7(9) . . . . ?
C5O C5B C6B C7B -68.6(9) . . . . ?
C6B C5B C5K C5L 176.0(7) . . . . ?
C6B C5B C5O C5N -171.0(7) . . . . ?
C7B N3B C8B C8K -174.7(8) . . . . ?
C7B N3B C8B C8L 65.5(10) . . . . ?
C7B N3B C8B C9B -58.1(10) . . . . ?
C8B N3B C7B O4B 10.7(12) . . . . ?
C8B N3B C7B C6B -170.2(7) . . . . ?
C8K C8B C9B O5B -102.1(9) . . . . ?
C8K C8B C9B N1 74.8(9) . . . . ?
C8L C8B C9B O5B 18.5(11) . . . . ?
C8L C8B C9B N1 -164.6(8) . . . . ?
C9B N1 C10B C11B -132.4(9) . . . . ?
C10B N1 C9B O5B 4.4(13) . . . . ?
C10B N1 C9B C8B -172.5(7) . . . . ?
C10B C11B C12B C13B 56.6(11) . . . . ?
C11B C12B C13B O6B 66.5(11) . . . . ?
C11B C12B C13B N5B -115.7(9) . . . . ?
C13B N5B C14B C14K 70.5(10) . . . . ?
C13B N5B C14B C14L -170.0(7) . . . . ?
C13B N5B C14B C15B -52.2(10) . . . . ?
C14B N5B C13B O6B 6.5(12) . . . . ?
C14B N5B C13B C12B -171.4(7) . . . . ?
C14K C14B C15B O7B 17.5(11) . . . . ?
C14K C14B C15B N6B -169.3(7) . . . . ?
C14L C14B C15B O7B -101.9(9) . . . . ?
C14L C14B C15B N6B 71.3(9) . . . . ?
C15B N6B C16B C17B -125.7(8) . . . . ?
C16B N6B C15B O7B 4.4(12) . . . . ?
C16B N6B C15B C14B -168.6(7) . . . . ?
C16B C17B C17K C17L -70.0(9) . . . . ?
C16B C17B C17O C17N 71.2(9) . . . . ?
C16B C17B C18B C19B 58.4(8) . . . . ?
C17B C17K C17L C17M -51.9(9) . . . . ?
C17B C18B C19B O8B 62.1(10) . . . . ?
C17B C18B C19B N7B -121.4(8) . . . . ?
C17K C17B C17O C17N -50.8(9) . . . . ?
C17K C17B C18B C19B -179.8(7) . . . . ?
C17K C17L C17M C17N 53.2(9) . . . . ?
C17L C17M C17N C17O -54.5(9) . . . . ?
C17M C17N C17O C17B 55.0(9) . . . . ?
C17O C17B C17K C17L 49.3(9) . . . . ?
C17O C17B C18B C19B -60.7(9) . . . . ?
C18B C17B C17K C17L 170.0(7) . . . . ?
C18B C17B C17O C17N -168.8(7) . . . . ?
C19B N7B C20B C20K -175.5(7) . . . . ?
C19B N7B C20B C20L 65.1(9) . . . . ?
C19B N7B C20B C21B -58.4(10) . . . . ?
C20B N7B C19B O8B 9.0(12) . . . . ?
C20B N7B C19B C18B -167.6(7) . . . . ?
C20K C20B C21B O9B -98.1(9) . . . . ?
C20K C20B C21B N8B 77.0(9) . . . . ?
C20L C20B C21B O9B 22.5(10) . . . . ?
C20L C20B C21B N8B -162.4(7) . . . . ?
C21B N8B C22B C23B -131.5(8) . . . . ?
C22B N8B C21B O9B 9.4(13) . . . . ?
C22B N8B C21B C20B -165.4(7) . . . . ?
C22B C23B C23K C23L -167.2(7) . . . . ?
C22B C23B C23O C23N 170.8(7) . . . . ?
C22B C23B C24B C25B 60.0(9) . . . . ?
C23B C23K C23L C23M 56.9(10) . . . . ?
C23B C24B C25B O10B 69.4(10) . . . . ?
C23B C24B C25B N9B -110.2(8) . . . . ?
C23K C23B C23O C23N 51.7(9) . . . . ?
C23K C23B C24B C25B -177.5(7) . . . . ?
C23K C23L C23M C23N -57.8(10) . . . . ?
C23L C23M C23N C23O 56.8(10) . . . . ?
C23M C23N C23O C23B -56.4(10) . . . . ?
C23O C23B C23K C23L -52.5(9) . . . . ?
C23O C23B C24B C25B -58.2(9) . . . . ?
C24B C23B C23K C23L 70.9(9) . . . . ?
C24B C23B C23O C23N -67.8(9) . . . . ?
C25B N9B C26B C26K 70.9(10) . . . . ?
C25B N9B C26B C26L -165.7(8) . . . . ?
C25B N9B C26B C27B -51.3(10) . . . . ?
C26B N9B C25B O10B 4.3(12) . . . . ?
C26B N9B C25B C24B -176.0(7) . . . . ?
C26K C26B C27B O11B -169.9(8) . . . . ?
C26K C26B C27B O12B 15.4(12) . . . . ?
C26L C26B C27B O11B 66.8(9) . . . . ?
C26L C26B C27B O12B -108.0(10) . . . . ?
C28B O1B C1B O2B 1.3(11) . . . . ?
C28B O1B C1B N1B -176.5(6) . . . . ?
O10C C25C C24C C23C 67.6(13) . . . . ?
O10C C25C C1P C1O 76(2) . . . . ?
N1C C2C C3C O3C 148.4(7) . . . . ?
N1C C2C C3C N2C -35.8(9) . . . . ?
N2C C4C C5C C5Q -62.5(9) . . . . ?
N2C C4C C5C C5U 177.5(7) . . . . ?
N2C C4C C5C C6C 55.3(9) . . . . ?
N3C C8C C9C O5C 140.3(8) . . . . ?
N3C C8C C9C N4C -40.6(11) . . . . ?
N4C C10C C11C C12C 56.5(10) . . . . ?
N5C C14C C15C O7C 139.0(8) . . . . ?
N5C C14C C15C N6C -47.6(10) . . . . ?
N6C C16C C17C C17Q -62.4(9) . . . . ?
N6C C16C C17C C17U 177.3(7) . . . . ?
N6C C16C C17C C18C 55.1(9) . . . . ?
N7C C20C C21C O9C 143.1(8) . . . . ?
N7C C20C C21C N8C -41.4(9) . . . . ?
N8C C22C C23C C23Q -72.8(12) . . . . ?
N8C C22C C23C C23U 169.0(9) . . . . ?
N8C C22C C23C C24C 47.6(11) . . . . ?
N9C C25C C24C C23C -108.0(11) . . . . ?
N9C C25C C1P C1O -126.5(15) . . . . ?
N9C C26C C27C O11C -47.9(11) . . . . ?
N9C C26C C27C O12C 137.8(9) . . . . ?
C1C O1C C28C C28Q 56.6(10) . . . . ?
C1C O1C C28C C28R -66.5(10) . . . . ?
C1C O1C C28C C28S 175.5(8) . . . . ?
C1C N1C C2C C2Q -175.2(7) . . . . ?
C1C N1C C2C C2R 62.8(10) . . . . ?
C1C N1C C2C C3C -59.6(10) . . . . ?
C2C N1C C1C O1C -175.3(7) . . . . ?
C2C N1C C1C O2C 6.9(12) . . . . ?
C2Q C2C C3C O3C -94.5(8) . . . . ?
C2Q C2C C3C N2C 81.4(8) . . . . ?
C2R C2C C3C O3C 26.1(10) . . . . ?
C2R C2C C3C N2C -158.1(7) . . . . ?
C3C N2C C4C C5C -128.8(8) . . . . ?
C4C N2C C3C O3C 2.2(11) . . . . ?
C4C N2C C3C C2C -173.5(7) . . . . ?
C4C C5C C5Q C5R -67.0(8) . . . . ?
C4C C5C C5U C5T 67.3(9) . . . . ?
C4C C5C C6C C7C 58.1(9) . . . . ?
C5C C5Q C5R C5S -52.7(9) . . . . ?
C5C C6C C7C O4C 60.1(10) . . . . ?
C5C C6C C7C N3C -119.2(8) . . . . ?
C5Q C5C C5U C5T -53.6(9) . . . . ?
C5Q C5C C6C C7C 177.9(7) . . . . ?
C5Q C5R C5S C5T 50.9(10) . . . . ?
C5R C5S C5T C5U -51.1(10) . . . . ?
C5S C5T C5U C5C 53.9(10) . . . . ?
C5U C5C C5Q C5R 53.0(9) . . . . ?
C5U C5C C6C C7C -62.5(9) . . . . ?
C6C C5C C5Q C5R 174.3(7) . . . . ?
C6C C5C C5U C5T -172.3(7) . . . . ?
C7C N3C C8C C8Q -173.8(8) . . . . ?
C7C N3C C8C C8R 65.5(10) . . . . ?
C7C N3C C8C C9C -58.3(11) . . . . ?
C8C N3C C7C O4C 10.7(12) . . . . ?
C8C N3C C7C C6C -169.9(7) . . . . ?
C8Q C8C C9C O5C -102.6(9) . . . . ?
C8Q C8C C9C N4C 76.5(9) . . . . ?
C8R C8C C9C O5C 16.1(11) . . . . ?
C8R C8C C9C N4C -164.8(8) . . . . ?
C9C N4C C10C C11C -136.8(8) . . . . ?
C10C N4C C9C O5C 7.7(13) . . . . ?
C10C N4C C9C C8C -171.4(8) . . . . ?
C10C C11C C12C C13C 54.2(10) . . . . ?
C11C C12C C13C O6C 71.4(11) . . . . ?
C11C C12C C13C N5C -111.0(9) . . . . ?
C13C N5C C14C C14Q 69.9(10) . . . . ?
C13C N5C C14C C14R -170.2(8) . . . . ?
C13C N5C C14C C15C -52.1(10) . . . . ?
C14C N5C C13C O6C 7.1(13) . . . . ?
C14C N5C C13C C12C -170.5(7) . . . . ?
C14Q C14C C15C O7C 16.9(11) . . . . ?
C14Q C14C C15C N6C -169.8(8) . . . . ?
C14R C14C C15C O7C -102.6(9) . . . . ?
C14R C14C C15C N6C 70.8(9) . . . . ?
C15C N6C C16C C17C -124.6(8) . . . . ?
C16C N6C C15C O7C 5.0(12) . . . . ?
C16C N6C C15C C14C -168.1(7) . . . . ?
C16C C17C C17Q C17R -68.7(8) . . . . ?
C16C C17C C17U C17T 69.6(8) . . . . ?
C16C C17C C18C C19C 58.9(9) . . . . ?
C17C C17Q C17R C17S -53.5(9) . . . . ?
C17C C18C C19C O8C 62.8(10) . . . . ?
C17C C18C C19C N7C -121.0(8) . . . . ?
C17Q C17C C17U C17T -51.7(9) . . . . ?
C17Q C17C C18C C19C 179.0(7) . . . . ?
C17Q C17R C17S C17T 53.1(9) . . . . ?
C17R C17S C17T C17U -53.8(9) . . . . ?
C17S C17T C17U C17C 53.9(9) . . . . ?
C17U C17C C17Q C17R 51.4(9) . . . . ?
C17U C17C C18C C19C -61.9(9) . . . . ?
C18C C17C C17Q C17R 171.8(7) . . . . ?
C18C C17C C17U C17T -169.2(7) . . . . ?
C18Q C20C C21C O9C -98.5(9) . . . . ?
C18Q C20C C21C N8C 77.0(9) . . . . ?
C19C N7C C20C C18Q -175.6(7) . . . . ?
C19C N7C C20C C20R 65.4(9) . . . . ?
C19C N7C C20C C21C -57.1(9) . . . . ?
C20C N7C C19C O8C 8.3(12) . . . . ?
C20C N7C C19C C18C -168.0(6) . . . . ?
C20R C20C C21C O9C 19.7(11) . . . . ?
C20R C20C C21C N8C -164.8(7) . . . . ?
C21C N8C C22C C23C -136.0(9) . . . . ?
C21C N8C C1S C1O -112(2) . . . . ?
C25C N9C C26C C26Q -164.9(10) . . . . ?
C25C N9C C26C C26R 74.6(11) . . . . ?
C25C N9C C26C C27C -46.2(12) . . . . ?
C26C N9C C25C O10C -1.7(14) . . . . ?
C26C N9C C25C C24C 173.9(9) . . . . ?
C26C N9C C25C C1P -162.1(14) . . . . ?
C26Q C26C C27C O11C 69.2(11) . . . . ?
C26Q C26C C27C O12C -105.1(11) . . . . ?
C26R C26C C27C O11C -165.5(10) . . . . ?
C26R C26C C27C O12C 20.2(15) . . . . ?
C28C O1C C1C O2C 5.0(12) . . . . ?
C28C O1C C1C N1C -172.9(7) . . . . ?
C22C N8C C21C O9C 13.3(13) . . . . ?
C22C N8C C21C C20C -162.0(8) . . . . ?
C22C C23C C23Q C23R -166.1(11) . . . . ?
C22C C23C C23U C23T 170.4(11) . . . . ?
C22C C23C C24C C25C 61.1(11) . . . . ?
C23C C23Q C23R C23S 54.8(16) . . . . ?
C23Q C23C C23U C23T 51.6(15) . . . . ?
C23Q C23C C24C C25C -177.6(9) . . . . ?
C23Q C23R C23S C23T -56.0(17) . . . . ?
C23R C23S C23T C23U 56.9(17) . . . . ?
C23S C23T C23U C23C -55.9(16) . . . . ?
C23U C23C C23Q C23R -51.4(15) . . . . ?
C23U C23C C24C C25C -54.6(13) . . . . ?
C24C C23C C23Q C23R 73.6(13) . . . . ?
C24C C23C C23U C23T -71.0(13) . . . . ?
C1N C1O C1P C25C -58(2) . . . . ?
C1N C1O C1Q C1R 52(3) . . . . ?
C1N C1O C1S N8C 172(2) . . . . ?
C1N C20 C23 C1R -56(4) . . . . ?
C1O C1N C20 C23 56(4) . . . . ?
C1O C1Q C1R C23 -55(3) . . . . ?
C1P C1O C1Q C1R 174(2) . . . . ?
C1P C1O C1S N8C 46(3) . . . . ?
C1Q C1O C1P C25C -176.8(18) . . . . ?
C1Q C1O C1S N8C -67(3) . . . . ?
C1Q C1R C23 C20 52(3) . . . . ?
C1S N8C C21C O9C -11.4(19) . . . . ?
C1S N8C C21C C20C 173.2(15) . . . . ?
C1S C1O C1P C25C 65(2) . . . . ?
C1S C1O C1Q C1R -67(3) . . . . ?
C20 C1N C1O C1P -166(2) . . . . ?
C20 C1N C1O C1Q -52(3) . . . . ?
C20 C1N C1O C1S 69(3) . . . . ?
O10D C25D C24D C23D -68.1(15) . . . . ?
O10D C25D C1G C1F -74(2) . . . . ?
N1D C2D C3D O3D -149.9(7) . . . . ?
N1D C2D C3D N2D 34.9(9) . . . . ?
N2D C4D C5D C5V 63.0(9) . . . . ?
N2D C4D C5D C5Z -177.7(7) . . . . ?
N2D C4D C5D C6D -55.3(9) . . . . ?
N3D C8D C9D O5D -143.6(8) . . . . ?
N3D C8D C9D N4D 41.7(10) . . . . ?
N4D C10D C11D C12D -55.8(10) . . . . ?
N5D C14D C15D O7D -139.1(7) . . . . ?
N5D C14D C15D N6D 47.6(10) . . . . ?
N6D C16D C17D C17V 63.3(9) . . . . ?
N6D C16D C17D C17Z -177.0(7) . . . . ?
N6D C16D C17D C18D -55.5(9) . . . . ?
N7D C20D C21D O9D -145.0(7) . . . . ?
N7D C20D C21D N8D 42.1(10) . . . . ?
N8D C22D C23D C24D -49.1(13) . . . . ?
N8D C22D C23D C24V 73.8(15) . . . . ?
N8D C22D C23D C24Z -167.8(11) . . . . ?
N9D C25D C24D C23D 103.8(14) . . . . ?
N9D C25D C1G C1F 123.0(16) . . . . ?
N9D C26D C27D O11D 48.2(12) . . . . ?
N9D C26D C27D O12D -133.5(10) . . . . ?
C1D O1D C28D C28V -56.1(10) . . . . ?
C1D O1D C28D C28W -174.4(7) . . . . ?
C1D O1D C28D C28X 68.9(9) . . . . ?
C1D N1D C2D C2V 176.7(7) . . . . ?
C1D N1D C2D C2W -65.5(9) . . . . ?
C1D N1D C2D C3D 59.3(9) . . . . ?
C2D N1D C1D O1D 174.5(6) . . . . ?
C2D N1D C1D O2D -5.1(12) . . . . ?
C2V C2D C3D O3D 93.1(8) . . . . ?
C2V C2D C3D N2D -82.1(8) . . . . ?
C2W C2D C3D O3D -26.2(10) . . . . ?
C2W C2D C3D N2D 158.7(7) . . . . ?
C3D N2D C4D C5D 128.7(8) . . . . ?
C4D N2D C3D O3D -1.1(11) . . . . ?
C4D N2D C3D C2D 173.9(7) . . . . ?
C4D C5D C5V C5W 65.9(9) . . . . ?
C4D C5D C5Z C5Y -66.3(9) . . . . ?
C4D C5D C6D C7D -57.3(9) . . . . ?
C5D C5V C5W C5X 55.4(9) . . . . ?
C5D C6D C7D O4D -62.8(10) . . . . ?
C5D C6D C7D N3D 119.4(8) . . . . ?
C5V C5D C5Z C5Y 55.1(9) . . . . ?
C5V C5D C6D C7D -178.3(6) . . . . ?
C5V C5W C5X C5Y -53.6(10) . . . . ?
C5W C5X C5Y C5Z 53.4(10) . . . . ?
C5X C5Y C5Z C5D -56.1(9) . . . . ?
C5Z C5D C5V C5W -54.0(9) . . . . ?
C5Z C5D C6D C7D 63.6(9) . . . . ?
C6D C5D C5V C5W -174.5(7) . . . . ?
C6D C5D C5Z C5Y 172.7(7) . . . . ?
C7D N3D C8D C8V 175.7(8) . . . . ?
C7D N3D C8D C8W -65.9(10) . . . . ?
C7D N3D C8D C9D 57.9(10) . . . . ?
C8D N3D C7D O4D -9.2(12) . . . . ?
C8D N3D C7D C6D 168.7(7) . . . . ?
C8V C8D C9D O5D 100.5(9) . . . . ?
C8V C8D C9D N4D -74.3(10) . . . . ?
C8W C8D C9D O5D -19.1(12) . . . . ?
C8W C8D C9D N4D 166.2(8) . . . . ?
C9D N4D C10D C11D 135.9(9) . . . . ?
C10D N4D C9D O5D -3.7(13) . . . . ?
C10D N4D C9D C8D 170.9(8) . . . . ?
C10D C11D C12D C13D -55.3(11) . . . . ?
C11D C12D C13D O6D -67.5(11) . . . . ?
C11D C12D C13D N5D 110.1(9) . . . . ?
C13D N5D C14D C13V -68.8(10) . . . . ?
C13D N5D C14D C13W 171.1(8) . . . . ?
C13D N5D C14D C15D 53.9(10) . . . . ?
C13V C14D C15D O7D -17.5(11) . . . . ?
C13V C14D C15D N6D 169.1(7) . . . . ?
C13W C14D C15D O7D 103.7(8) . . . . ?
C13W C14D C15D N6D -69.6(8) . . . . ?
C14D N5D C13D O6D -11.2(13) . . . . ?
C14D N5D C13D C12D 171.2(7) . . . . ?
C15D N6D C16D C17D 126.2(8) . . . . ?
C16D N6D C15D O7D -6.0(12) . . . . ?
C16D N6D C15D C14D 167.1(7) . . . . ?
C16D C17D C17V C17W 68.5(8) . . . . ?
C16D C17D C17Z C17Y -71.3(8) . . . . ?
C16D C17D C18D C19D -58.5(9) . . . . ?
C17D C17V C17W C17X 53.3(9) . . . . ?
C17D C18D C19D O8D -62.0(10) . . . . ?
C17D C18D C19D N7D 119.7(8) . . . . ?
C17V C17D C17Z C17Y 49.7(9) . . . . ?
C17V C17D C18D C19D -179.1(7) . . . . ?
C17V C17W C17X C17Y -53.4(9) . . . . ?
C17W C17X C17Y C17Z 53.8(9) . . . . ?
C17X C17Y C17Z C17D -53.3(9) . . . . ?
C17Z C17D C17V C17W -51.2(9) . . . . ?
C17Z C17D C18D C19D 61.4(9) . . . . ?
C18D C17D C17V C17W -172.2(7) . . . . ?
C18D C17D C17Z C17Y 168.8(6) . . . . ?
C19D N7D C20D C20V 176.0(7) . . . . ?
C19D N7D C20D C20W -65.1(10) . . . . ?
C19D N7D C20D C21D 58.0(10) . . . . ?
C20D N7D C19D O8D -9.5(11) . . . . ?
C20D N7D C19D C18D 168.8(7) . . . . ?
C20V C20D C21D O9D 97.7(9) . . . . ?
C20V C20D C21D N8D -75.2(9) . . . . ?
C20W C20D C21D O9D -22.6(11) . . . . ?
C20W C20D C21D N8D 164.5(7) . . . . ?
C21D N8D C22D C23D 139.2(10) . . . . ?
C21D N8D C1L C1F 121.3(19) . . . . ?
C25D N9D C26D C26V 164.7(10) . . . . ?
C25D N9D C26D C26W -73.0(11) . . . . ?
C25D N9D C26D C27D 47.4(13) . . . . ?
C26D N9D C25D O10D -0.9(15) . . . . ?
C26D N9D C25D C24D -172.6(10) . . . . ?
C26D N9D C25D C1G 163.5(13) . . . . ?
C26V C26D C27D O11D -71.5(10) . . . . ?
C26V C26D C27D O12D 106.8(11) . . . . ?
C26W C26D C27D O11D 170.5(10) . . . . ?
C26W C26D C27D O12D -11.2(15) . . . . ?
C28D O1D C1D O2D -7.0(12) . . . . ?
C28D O1D C1D N1D 173.4(7) . . . . ?
C22D N8D C21D O9D -14.6(14) . . . . ?
C22D N8D C21D C20D 158.0(10) . . . . ?
C22D C23D C24D C25D -56.3(15) . . . . ?
C22D C23D C24V C24W 164.3(12) . . . . ?
C22D C23D C24Z C24Y -171.3(12) . . . . ?
C23D C24V C24W C24X -52.2(19) . . . . ?
C24D C23D C24V C24W -73.9(15) . . . . ?
C24D C23D C24Z C24Y 71.9(14) . . . . ?
C24V C23D C24D C25D 179.3(11) . . . . ?
C24V C23D C24Z C24Y -50.2(16) . . . . ?
C24V C24W C24X C24Y 54.1(19) . . . . ?
C24W C24X C24Y C24Z -54.3(18) . . . . ?
C24X C24Y C24Z C23D 54.3(17) . . . . ?
C24Z C23D C24D C25D 57.8(15) . . . . ?
C24Z C23D C24V C24W 48.7(17) . . . . ?
C1F C1H C1J C1M 57(3) . . . . ?
C1F C1I C1K C1M -57(3) . . . . ?
C1G C1F C1H C1J -172(2) . . . . ?
C1G C1F C1I C1K 162(2) . . . . ?
C1G C1F C1L N8D -50(3) . . . . ?
C1H C1F C1G C25D 176.0(18) . . . . ?
C1H C1F C1I C1K 51(3) . . . . ?
C1H C1F C1L N8D 65(3) . . . . ?
C1H C1J C1M C1K -52(3) . . . . ?
C1I C1F C1G C25D 62(2) . . . . ?
C1I C1F C1H C1J -53(3) . . . . ?
C1I C1F C1L N8D -175.5(18) . . . . ?
C1I C1K C1M C1J 56(3) . . . . ?
C1L N8D C21D O9D 7.0(18) . . . . ?
C1L N8D C21D C20D 179.6(14) . . . . ?
C1L C1F C1G C25D -61(2) . . . . ?
C1L C1F C1H C1J 66(3) . . . . ?
C1L C1F C1I C1K -73(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
