# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_C2C_a
_database_code_depnum_ccdc_archive 'CCDC 2061470'
loop_
_audit_author_name
_audit_author_address
'Haiyan Cui'
;Nanjing  University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H58 K N2 O10'
_chemical_formula_weight         790.00

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'
K K 0.2009 0.2494 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   12.8968(4)
_cell_length_b                   16.1529(6)
_cell_length_c                   20.4741(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.9680(10)
_cell_angle_gamma                90
_cell_volume                     4213.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7554
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_F_000             1692
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.184
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18968
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.158
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4831
_reflns_number_gt                3979
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0904P)²+7.1751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4831
_refine_ls_number_parameters     277
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1571
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   0.872
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
K1 K 0.500000 0.84809(3) 0.750000 0.03036(16) Uani 1 2 d S T P . .
N1 N 0.30515(12) 0.84711(10) 0.64617(8) 0.0325(3) Uani 1 1 d . . . . .
O1 O 0.12715(15) 0.31669(12) 0.42402(10) 0.0623(5) Uani 1 1 d . . . . .
O2 O 0.07947(15) 0.66995(11) 0.62757(9) 0.0596(5) Uani 1 1 d . . . . .
O3 O 0.49596(11) 0.75670(9) 0.62825(7) 0.0371(3) Uani 1 1 d . . . . .
O4 O 0.41957(11) 1.00015(8) 0.69286(7) 0.0389(3) Uani 1 1 d . . . . .
O5 O 0.31432(11) 0.78117(8) 0.78180(7) 0.0373(3) Uani 1 1 d . . . . .
C1 C 0.07287(17) 0.37177(13) 0.44374(10) 0.0412(5) Uani 1 1 d . . . . .
C2 C 0.11639(15) 0.43065(12) 0.49548(10) 0.0361(4) Uani 1 1 d . . . . .
C3 C 0.05406(13) 0.49505(11) 0.51506(9) 0.0311(4) Uani 1 1 d . . . . .
C4 C 0.10009(15) 0.55048(13) 0.56445(9) 0.0362(4) Uani 1 1 d . . . . .
C5 C 0.20477(17) 0.53955(14) 0.59277(11) 0.0447(5) Uani 1 1 d . . . . .
H5 H 0.234964 0.577146 0.626072 0.054 Uiso 1 1 calc R U . . .
C6 C 0.26699(16) 0.47567(15) 0.57421(12) 0.0475(5) Uani 1 1 d . . . . .
C7 C 0.22078(16) 0.42235(14) 0.52522(11) 0.0427(5) Uani 1 1 d . . . . .
H7 H 0.261564 0.378619 0.511378 0.051 Uiso 1 1 calc R U . . .
C8 C 0.03972(17) 0.61984(13) 0.58584(10) 0.0403(5) Uani 1 1 d . . . . .
C9 C 0.38127(18) 0.46402(18) 0.60708(15) 0.0628(8) Uani 1 1 d D . . . .
C10 C 0.3848(5) 0.4292(4) 0.6724(3) 0.0824(17) Uani 0.607(5) 1 d D U P A 1
H10A H 0.342535 0.378551 0.669604 0.124 Uiso 0.607(5) 1 calc R U P A 1
H10B H 0.457599 0.416176 0.691040 0.124 Uiso 0.607(5) 1 calc R U P A 1
H10C H 0.356537 0.469386 0.700945 0.124 Uiso 0.607(5) 1 calc R U P A 1
C11 C 0.4404(3) 0.3986(3) 0.5635(2) 0.0616(12) Uani 0.607(5) 1 d D U P A 1
H11A H 0.439241 0.420564 0.518783 0.092 Uiso 0.607(5) 1 calc R U P A 1
H11B H 0.513256 0.390991 0.584740 0.092 Uiso 0.607(5) 1 calc R U P A 1
H11C H 0.403803 0.345227 0.561027 0.092 Uiso 0.607(5) 1 calc R U P A 1
C12 C 0.4424(4) 0.5420(3) 0.6034(3) 0.0665(13) Uani 0.607(5) 1 d D U P A 1
H12A H 0.435090 0.560533 0.557358 0.100 Uiso 0.607(5) 1 calc R U P A 1
H12B H 0.415556 0.584922 0.630217 0.100 Uiso 0.607(5) 1 calc R U P A 1
H12C H 0.516618 0.531712 0.620312 0.100 Uiso 0.607(5) 1 calc R U P A 1
C13 C 0.31408(16) 0.78526(14) 0.59481(10) 0.0415(5) Uani 1 1 d . . . . .
H13A H 0.261052 0.797387 0.555577 0.050 Uiso 1 1 calc R U . . .
H13B H 0.298305 0.729861 0.611468 0.050 Uiso 1 1 calc R U . . .
C14 C 0.42147(17) 0.78344(14) 0.57424(10) 0.0426(5) Uani 1 1 d . . . . .
H14A H 0.421255 0.745196 0.536437 0.051 Uiso 1 1 calc R U . . .
H14B H 0.440199 0.839407 0.560179 0.051 Uiso 1 1 calc R U . . .
C15 C 0.59779(17) 0.75039(15) 0.61023(10) 0.0452(5) Uani 1 1 d . . . . .
H15A H 0.620486 0.805262 0.596202 0.054 Uiso 1 1 calc R U . . .
H15B H 0.596093 0.711612 0.572628 0.054 Uiso 1 1 calc R U . . .
C16 C 0.29170(15) 0.92943(13) 0.61599(10) 0.0381(4) Uani 1 1 d . . . . .
H16A H 0.219013 0.934276 0.592172 0.046 Uiso 1 1 calc R U . . .
H16B H 0.339780 0.934680 0.582949 0.046 Uiso 1 1 calc R U . . .
C17 C 0.31219(15) 0.99977(12) 0.66428(11) 0.0388(4) Uani 1 1 d . . . . .
H17A H 0.293893 1.052910 0.641258 0.047 Uiso 1 1 calc R U . . .
H17B H 0.267915 0.993492 0.699366 0.047 Uiso 1 1 calc R U . . .
C18 C 0.44318(17) 1.06920(12) 0.73594(11) 0.0415(5) Uani 1 1 d . . . . .
H18A H 0.400703 1.066246 0.772195 0.050 Uiso 1 1 calc R U . . .
H18B H 0.425158 1.121199 0.711169 0.050 Uiso 1 1 calc R U . . .
C19 C 0.21502(15) 0.82742(13) 0.67986(10) 0.0385(4) Uani 1 1 d . . . . .
H19A H 0.154150 0.812825 0.646118 0.046 Uiso 1 1 calc R U . . .
H19B H 0.196069 0.877505 0.703250 0.046 Uiso 1 1 calc R U . . .
C20 C 0.23518(16) 0.75779(13) 0.72855(11) 0.0414(5) Uani 1 1 d . . . . .
H20A H 0.169688 0.743954 0.745749 0.050 Uiso 1 1 calc R U . . .
H20B H 0.258076 0.708072 0.706369 0.050 Uiso 1 1 calc R U . . .
C21 C 0.32668(17) 0.71999(14) 0.83237(11) 0.0441(5) Uani 1 1 d . . . . .
H21A H 0.353123 0.667994 0.815351 0.053 Uiso 1 1 calc R U . . .
H21B H 0.258046 0.708340 0.846365 0.053 Uiso 1 1 calc R U . . .
C12' C 0.4038(6) 0.5356(5) 0.6768(4) 0.073(2) Uani 0.393(5) 1 d D U P A 2
H12D H 0.355936 0.522412 0.708053 0.109 Uiso 0.393(5) 1 calc R U P A 2
H12E H 0.476537 0.530494 0.698963 0.109 Uiso 0.393(5) 1 calc R U P A 2
H12F H 0.391047 0.592439 0.660707 0.109 Uiso 0.393(5) 1 calc R U P A 2
C11' C 0.4497(8) 0.4887(7) 0.5698(5) 0.098(3) Uani 0.393(5) 1 d D U P A 2
H11D H 0.521001 0.479732 0.593299 0.147 Uiso 0.393(5) 1 calc R U P A 2
H11E H 0.439757 0.456942 0.528480 0.147 Uiso 0.393(5) 1 calc R U P A 2
H11F H 0.439291 0.547696 0.559787 0.147 Uiso 0.393(5) 1 calc R U P A 2
C10' C 0.3918(5) 0.3864(4) 0.6509(3) 0.0471(15) Uani 0.393(5) 1 d D U P A 2
H10D H 0.330548 0.381932 0.673599 0.071 Uiso 0.393(5) 1 calc R U P A 2
H10E H 0.396028 0.337282 0.623383 0.071 Uiso 0.393(5) 1 calc R U P A 2
H10F H 0.455642 0.390580 0.683694 0.071 Uiso 0.393(5) 1 calc R U P A 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
K1 O5 2.7950(13) 2_656 ?
K1 O5 2.7951(13) . ?
K1 O4 2.8459(14) 2_656 ?
K1 O4 2.8459(14) . ?
K1 O3 2.8904(14) 2_656 ?
K1 O3 2.8904(14) . ?
K1 N1 3.0280(16) 2_656 ?
K1 N1 3.0280(16) . ?
N1 C16 1.465(2) . ?
N1 C13 1.468(3) . ?
N1 C19 1.476(2) . ?
O1 C1 1.238(3) . ?
O2 C8 1.229(3) . ?
O3 C14 1.415(2) . ?
O3 C15 1.422(2) . ?
O4 C17 1.417(2) . ?
O4 C18 1.425(2) . ?
O5 C21 1.422(2) . ?
O5 C20 1.424(2) . ?
C1 C2 1.469(3) . ?
C1 C8 1.490(3) 5_566 ?
C2 C7 1.395(3) . ?
C2 C3 1.410(3) . ?
C3 C4 1.411(3) . ?
C3 C3 1.443(3) 5_566 ?
C4 C5 1.395(3) . ?
C4 C8 1.470(3) . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(3) . ?
C6 C9 1.533(3) . ?
C7 H7 0.9500 . ?
C9 C11' 1.315(10) . ?
C9 C10 1.445(6) . ?
C9 C12 1.494(5) . ?
C9 C10' 1.535(6) . ?
C9 C11 1.645(5) . ?
C9 C12' 1.824(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C21 1.488(3) 2_656 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.502(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C18 1.489(4) 2_656 ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.498(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 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
O5 K1 O5 134.50(6) 2_656 . ?
O5 K1 O4 99.14(4) 2_656 2_656 ?
O5 K1 O4 120.57(4) . 2_656 ?
O5 K1 O4 120.57(4) 2_656 . ?
O5 K1 O4 99.14(4) . . ?
O4 K1 O4 60.67(6) 2_656 . ?
O5 K1 O3 95.88(4) 2_656 2_656 ?
O5 K1 O3 60.17(4) . 2_656 ?
O4 K1 O3 97.46(4) 2_656 2_656 ?
O4 K1 O3 138.73(4) . 2_656 ?
O5 K1 O3 60.17(4) 2_656 . ?
O5 K1 O3 95.88(4) . . ?
O4 K1 O3 138.73(4) 2_656 . ?
O4 K1 O3 97.46(4) . . ?
O3 K1 O3 118.58(6) 2_656 . ?
O5 K1 N1 60.93(4) 2_656 2_656 ?
O5 K1 N1 118.80(4) . 2_656 ?
O4 K1 N1 60.43(4) 2_656 2_656 ?
O4 K1 N1 120.17(4) . 2_656 ?
O3 K1 N1 59.37(4) 2_656 2_656 ?
O3 K1 N1 120.28(4) . 2_656 ?
O5 K1 N1 118.80(4) 2_656 . ?
O5 K1 N1 60.93(4) . . ?
O4 K1 N1 120.17(4) 2_656 . ?
O4 K1 N1 60.43(4) . . ?
O3 K1 N1 120.28(4) 2_656 . ?
O3 K1 N1 59.37(4) . . ?
N1 K1 N1 179.40(6) 2_656 . ?
C16 N1 C13 109.45(16) . . ?
C16 N1 C19 110.03(15) . . ?
C13 N1 C19 110.09(15) . . ?
C16 N1 K1 108.79(11) . . ?
C13 N1 K1 110.93(11) . . ?
C19 N1 K1 107.51(11) . . ?
C14 O3 C15 111.17(15) . . ?
C14 O3 K1 115.91(11) . . ?
C15 O3 K1 111.54(12) . . ?
C17 O4 C18 111.09(15) . . ?
C17 O4 K1 115.86(11) . . ?
C18 O4 K1 113.08(11) . . ?
C21 O5 C20 111.03(15) . . ?
C21 O5 K1 115.81(11) . . ?
C20 O5 K1 117.53(11) . . ?
O1 C1 C2 121.9(2) . . ?
O1 C1 C8 119.9(2) . 5_566 ?
C2 C1 C8 118.23(18) . 5_566 ?
C7 C2 C3 120.06(19) . . ?
C7 C2 C1 119.15(19) . . ?
C3 C2 C1 120.79(18) . . ?
C4 C3 C2 118.49(17) . . ?
C4 C3 C3 120.4(2) . 5_566 ?
C2 C3 C3 121.1(2) . 5_566 ?
C5 C4 C3 119.3(2) . . ?
C5 C4 C8 119.73(19) . . ?
C3 C4 C8 120.95(18) . . ?
C6 C5 C4 122.7(2) . . ?
C6 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C5 117.15(19) . . ?
C7 C6 C9 121.2(2) . . ?
C5 C6 C9 121.7(2) . . ?
C6 C7 C2 122.3(2) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
O2 C8 C4 121.7(2) . . ?
O2 C8 C1 119.8(2) . 5_566 ?
C4 C8 C1 118.44(17) . 5_566 ?
C10 C9 C12 115.7(4) . . ?
C11' C9 C6 113.2(5) . . ?
C10 C9 C6 110.1(3) . . ?
C12 C9 C6 110.7(3) . . ?
C11' C9 C10' 125.5(6) . . ?
C6 C9 C10' 110.4(3) . . ?
C10 C9 C11 107.6(4) . . ?
C12 C9 C11 102.8(3) . . ?
C6 C9 C11 109.6(3) . . ?
C11' C9 C12' 102.9(5) . . ?
C6 C9 C12' 106.9(3) . . ?
C10' C9 C12' 94.1(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 113.01(16) . . ?
N1 C13 H13A 109.0 . . ?
C14 C13 H13A 109.0 . . ?
N1 C13 H13B 109.0 . . ?
C14 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
O3 C14 C13 109.19(17) . . ?
O3 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O3 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O3 C15 C21 109.64(17) . 2_656 ?
O3 C15 H15A 109.7 . . ?
C21 C15 H15A 109.7 2_656 . ?
O3 C15 H15B 109.7 . . ?
C21 C15 H15B 109.7 2_656 . ?
H15A C15 H15B 108.2 . . ?
N1 C16 C17 114.31(16) . . ?
N1 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N1 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
O4 C17 C16 109.60(15) . . ?
O4 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
O4 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O4 C18 C18 109.99(15) . 2_656 ?
O4 C18 H18A 109.7 . . ?
C18 C18 H18A 109.7 2_656 . ?
O4 C18 H18B 109.7 . . ?
C18 C18 H18B 109.7 2_656 . ?
H18A C18 H18B 108.2 . . ?
N1 C19 C20 113.90(17) . . ?
N1 C19 H19A 108.8 . . ?
C20 C19 H19A 108.8 . . ?
N1 C19 H19B 108.8 . . ?
C20 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
O5 C20 C19 109.86(16) . . ?
O5 C20 H20A 109.7 . . ?
C19 C20 H20A 109.7 . . ?
O5 C20 H20B 109.7 . . ?
C19 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
O5 C21 C15 109.32(17) . 2_656 ?
O5 C21 H21A 109.8 . . ?
C15 C21 H21A 109.8 2_656 . ?
O5 C21 H21B 109.8 . . ?
C15 C21 H21B 109.8 2_656 . ?
H21A C21 H21B 108.3 . . ?
C9 C12' H12D 109.5 . . ?
C9 C12' H12E 109.5 . . ?
H12D C12' H12E 109.5 . . ?
C9 C12' H12F 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C9 C11' H11D 109.5 . . ?
C9 C11' H11E 109.5 . . ?
H11D C11' H11E 109.5 . . ?
C9 C11' H11F 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C9 C10' H10D 109.5 . . ?
C9 C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
C9 C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 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
O1 C1 C2 C7 -2.6(3) . . . . ?
C8 C1 C2 C7 178.10(18) 5_566 . . . ?
O1 C1 C2 C3 177.2(2) . . . . ?
C8 C1 C2 C3 -2.0(3) 5_566 . . . ?
C7 C2 C3 C4 0.6(3) . . . . ?
C1 C2 C3 C4 -179.27(17) . . . . ?
C7 C2 C3 C3 179.9(2) . . . 5_566 ?
C1 C2 C3 C3 0.0(3) . . . 5_566 ?
C2 C3 C4 C5 -0.7(3) . . . . ?
C3 C3 C4 C5 -180.0(2) 5_566 . . . ?
C2 C3 C4 C8 178.67(17) . . . . ?
C3 C3 C4 C8 -0.7(3) 5_566 . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C8 C4 C5 C6 -179.18(19) . . . . ?
C4 C5 C6 C7 0.4(3) . . . . ?
C4 C5 C6 C9 -178.8(2) . . . . ?
C5 C6 C7 C2 -0.5(3) . . . . ?
C9 C6 C7 C2 178.70(19) . . . . ?
C3 C2 C7 C6 0.0(3) . . . . ?
C1 C2 C7 C6 179.89(19) . . . . ?
C5 C4 C8 O2 1.3(3) . . . . ?
C3 C4 C8 O2 -178.05(19) . . . . ?
C5 C4 C8 C1 -178.02(18) . . . 5_566 ?
C3 C4 C8 C1 2.7(3) . . . 5_566 ?
C7 C6 C9 C11' 76.5(6) . . . . ?
C5 C6 C9 C11' -104.3(6) . . . . ?
C7 C6 C9 C10 -104.3(4) . . . . ?
C5 C6 C9 C10 74.9(4) . . . . ?
C7 C6 C9 C12 126.5(3) . . . . ?
C5 C6 C9 C12 -54.3(4) . . . . ?
C7 C6 C9 C10' -69.9(4) . . . . ?
C5 C6 C9 C10' 109.3(4) . . . . ?
C7 C6 C9 C11 13.8(3) . . . . ?
C5 C6 C9 C11 -167.0(3) . . . . ?
C7 C6 C9 C12' -171.0(3) . . . . ?
C5 C6 C9 C12' 8.2(4) . . . . ?
C16 N1 C13 C14 78.3(2) . . . . ?
C19 N1 C13 C14 -160.68(17) . . . . ?
K1 N1 C13 C14 -41.8(2) . . . . ?
C15 O3 C14 C13 177.33(17) . . . . ?
K1 O3 C14 C13 -53.92(19) . . . . ?
N1 C13 C14 O3 65.5(2) . . . . ?
C14 O3 C15 C21 -178.48(18) . . . 2_656 ?
K1 O3 C15 C21 50.5(2) . . . 2_656 ?
C13 N1 C16 C17 -163.45(16) . . . . ?
C19 N1 C16 C17 75.4(2) . . . . ?
K1 N1 C16 C17 -42.09(18) . . . . ?
C18 O4 C17 C16 176.41(16) . . . . ?
K1 O4 C17 C16 -52.76(18) . . . . ?
N1 C16 C17 O4 65.8(2) . . . . ?
C17 O4 C18 C18 -178.70(18) . . . 2_656 ?
K1 O4 C18 C18 49.0(2) . . . 2_656 ?
C16 N1 C19 C20 -162.64(17) . . . . ?
C13 N1 C19 C20 76.6(2) . . . . ?
K1 N1 C19 C20 -44.31(18) . . . . ?
C21 O5 C20 C19 173.41(17) . . . . ?
K1 O5 C20 C19 -50.0(2) . . . . ?
N1 C19 C20 O5 65.3(2) . . . . ?
C20 O5 C21 C15 -174.46(18) . . . 2_656 ?
K1 O5 C21 C15 48.1(2) . . . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C21 H21B O1 0.99 2.53 3.464(3) 158.2 6_566 yes
C19 H19A O2 0.99 2.51 3.176(3) 124.7 . yes
C18 H18A O2 0.99 2.63 3.286(3) 123.8 4_556 yes
C21 H21B O1 0.99 2.53 3.464(3) 158.2 6_566 yes
C19 H19A O2 0.99 2.51 3.176(3) 124.7 . yes
C18 H18A O2 0.99 2.63 3.286(3) 123.8 4_556 yes
C18 H18A O2 0.99 2.63 3.286(3) 123.8 4_556 yes
C19 H19A O2 0.99 2.51 3.176(3) 124.7 . yes
C21 H21B O1 0.99 2.53 3.464(3) 158.2 6_566 yes
C18 H18A O2 0.99 2.63 3.286(3) 123.8 4_556 yes
C19 H19A O2 0.99 2.51 3.176(3) 124.7 . yes
C21 H21B O1 0.99 2.53 3.464(3) 158.2 6_566 yes

_refine_diff_density_max         0.547
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_P-1_a
_database_code_depnum_ccdc_archive 'CCDC 2061473'
loop_
_audit_author_name
_audit_author_address
'Haiyan Cui'
;Nanjing  University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H32 K O6'
_chemical_formula_weight         503.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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'
K K 0.3778 0.8310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.7079(6)
_cell_length_b                   11.8131(6)
_cell_length_c                   12.0431(10)
_cell_angle_alpha                109.702(4)
_cell_angle_beta                 98.730(3)
_cell_angle_gamma                119.522(2)
_cell_volume                     1257.61(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4565
_cell_measurement_theta_min      3.68
_cell_measurement_theta_max      53.58

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_F_000             534
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.452
_shelx_estimated_absorpt_T_min   0.845
_shelx_estimated_absorpt_T_max   0.893
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4067
_diffrn_reflns_av_unetI/netI     0.1504
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_theta_min         3.812
_diffrn_reflns_theta_max         51.370
_diffrn_reflns_theta_full        51.370
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             4067
_reflns_number_gt                2688
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0139(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4067
_refine_ls_number_parameters     325
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2297
_refine_ls_wR_factor_gt          0.2112
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.3319(7) 0.0985(7) -0.0037(6) 0.0448(18) Uani 1 1 d . . . . .
H1A H 0.3364 0.0392 0.0351 0.067 Uiso 1 1 calc R U . . .
H1B H 0.3053 0.0454 -0.0961 0.067 Uiso 1 1 calc R U . . .
H1C H 0.2606 0.1156 0.0120 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4659(7) 0.3349(8) -0.0088(6) 0.0425(17) Uani 1 1 d . . . . .
H2A H 0.3941 0.3513 0.0063 0.064 Uiso 1 1 calc R U . . .
H2B H 0.4388 0.2799 -0.1011 0.064 Uiso 1 1 calc R U . . .
H2C H 0.5586 0.4307 0.0277 0.064 Uiso 1 1 calc R U . . .
C3 C 0.5863(7) 0.2180(8) 0.0288(6) 0.0467(18) Uani 1 1 d . . . . .
H3A H 0.6789 0.3132 0.0629 0.070 Uiso 1 1 calc R U . . .
H3B H 0.5565 0.1608 -0.0636 0.070 Uiso 1 1 calc R U . . .
H3C H 0.5942 0.1624 0.0705 0.070 Uiso 1 1 calc R U . . .
C4 C 0.4758(6) 0.2455(6) 0.0549(5) 0.0269(13) Uani 1 1 d . . . . .
C5 C 0.5260(6) 0.3349(6) 0.2003(5) 0.0201(12) Uani 1 1 d . . . . .
C6 C 0.6530(6) 0.4793(6) 0.2684(5) 0.0209(12) Uani 1 1 d . . . . .
H6 H 0.7018 0.5240 0.2227 0.025 Uiso 1 1 calc R U . . .
C7 C 0.7084(5) 0.5575(6) 0.4007(5) 0.0180(12) Uani 1 1 d . . . . .
C8 C 0.8394(5) 0.7100(6) 0.4676(5) 0.0210(12) Uani 1 1 d . . . . .
C9 C 0.9114(5) 0.7853(6) 0.6135(5) 0.0205(12) Uani 1 1 d . . . . .
C10 C 0.8432(5) 0.6991(6) 0.6777(5) 0.0209(12) Uani 1 1 d . . . . .
C11 C 0.9177(6) 0.7523(6) 0.8050(5) 0.0233(13) Uani 1 1 d . . . . .
H11 H 1.0101 0.8434 0.8486 0.028 Uiso 1 1 calc R U . . .
C12 C 0.8602(6) 0.6745(6) 0.8723(5) 0.0229(13) Uani 1 1 d . . . . .
C13 C 0.7212(6) 0.5450(6) 0.8049(5) 0.0219(12) Uani 1 1 d . . . . .
H13 H 0.6775 0.4928 0.8482 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6441(5) 0.4895(6) 0.6760(5) 0.0196(12) Uani 1 1 d . . . . .
C15 C 0.4991(5) 0.3520(6) 0.6111(5) 0.0214(12) Uani 1 1 d . . . . .
C16 C 0.4250(5) 0.2863(6) 0.4716(5) 0.0190(12) Uani 1 1 d . . . . .
C17 C 0.5045(6) 0.3539(6) 0.4040(5) 0.0200(12) Uani 1 1 d . . . . .
C18 C 0.4517(5) 0.2788(6) 0.2687(5) 0.0195(12) Uani 1 1 d . . . . .
H18 H 0.3611 0.1858 0.2232 0.023 Uiso 1 1 calc R U . . .
C19 C 0.6385(5) 0.4952(6) 0.4720(5) 0.0180(12) Uani 1 1 d . . . . .
C20 C 0.7061(6) 0.5632(6) 0.6082(5) 0.0192(12) Uani 1 1 d . . . . .
C21 C 0.9547(6) 0.7265(6) 1.0058(5) 0.0256(13) Uani 1 1 d . . . . .
C22 C 1.0171(7) 0.8872(7) 1.0957(6) 0.0403(17) Uani 1 1 d . . . . .
H22A H 1.0644 0.9489 1.0573 0.060 Uiso 1 1 calc R U . . .
H22B H 1.0865 0.9212 1.1775 0.060 Uiso 1 1 calc R U . . .
H22C H 0.9406 0.8950 1.1103 0.060 Uiso 1 1 calc R U . . .
C23 C 1.0757(7) 0.7108(8) 0.9959(6) 0.0425(17) Uani 1 1 d . . . . .
H23A H 1.0354 0.6082 0.9352 0.064 Uiso 1 1 calc R U . . .
H23B H 1.1337 0.7369 1.0802 0.064 Uiso 1 1 calc R U . . .
H23C H 1.1352 0.7773 0.9660 0.064 Uiso 1 1 calc R U . . .
C24 C 0.8736(7) 0.6312(8) 1.0648(6) 0.0423(17) Uani 1 1 d . . . . .
H24A H 0.7933 0.6360 1.0702 0.063 Uiso 1 1 calc R U . . .
H24B H 0.9379 0.6686 1.1508 0.063 Uiso 1 1 calc R U . . .
H24C H 0.8380 0.5281 1.0110 0.063 Uiso 1 1 calc R U . . .
C25 C 0.3875(17) -0.0721(16) 0.3329(13) 0.143(5) Uani 1 1 d . U . . .
H25A H 0.4624 -0.0733 0.3803 0.214 Uiso 1 1 calc R U . . .
H25B H 0.4219 0.0306 0.3581 0.214 Uiso 1 1 calc R U . . .
H25C H 0.3627 -0.1255 0.2409 0.214 Uiso 1 1 calc R U . . .
C26 C 0.2297(15) -0.2805(14) 0.3597(14) 0.138(4) Uani 1 1 d D U . . .
H26A H 0.3158 -0.2550 0.4212 0.166 Uiso 1 1 calc R U . . .
H26B H 0.2134 -0.3467 0.2730 0.166 Uiso 1 1 calc R U . . .
C27 C 0.1064(15) -0.3595(13) 0.3912(13) 0.123(3) Uani 1 1 d D U . . .
H27A H 0.0199 -0.3836 0.3315 0.148 Uiso 1 1 calc R U . . .
H27B H 0.0896 -0.4534 0.3824 0.148 Uiso 1 1 calc R U . . .
C28 C 0.2172(15) -0.2566(16) 0.6284(14) 0.137(4) Uani 1 1 d . U . . .
H28A H 0.1944 -0.3548 0.6079 0.205 Uiso 1 1 calc R U . . .
H28B H 0.1951 -0.2211 0.7023 0.205 Uiso 1 1 calc R U . . .
H28C H 0.3188 -0.1875 0.6487 0.205 Uiso 1 1 calc R U . . .
K1 K 0.18436(13) 0.01509(14) 0.53645(12) 0.0295(4) Uani 1 1 d . . . . .
O1 O 0.8961(4) 0.7798(4) 0.4119(4) 0.0266(9) Uani 1 1 d . . . . .
O2 O 1.0259(4) 0.9069(4) 0.6691(4) 0.0305(10) Uani 1 1 d . . . . .
O3 O 0.2985(4) 0.1715(4) 0.4158(3) 0.0252(9) Uani 1 1 d . . . . .
O4 O 0.4392(4) 0.2878(4) 0.6698(4) 0.0305(10) Uani 1 1 d . . . . .
O5 O 0.2536(10) -0.1487(9) 0.3637(8) 0.115(2) Uani 1 1 d . U . . .
O6 O 0.1353(10) -0.2658(9) 0.5216(8) 0.109(2) Uani 1 1 d . 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
C1 C4 1.510(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C4 1.536(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.532(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 C5 1.535(7) . ?
C5 C18 1.375(7) . ?
C5 C6 1.407(7) . ?
C6 C7 1.384(7) . ?
C6 H6 0.9500 . ?
C7 C19 1.412(7) . ?
C7 C8 1.473(7) . ?
C8 O1 1.240(6) . ?
C8 C9 1.531(8) . ?
C8 K1 3.409(6) 2_666 ?
C9 O2 1.221(6) . ?
C9 C10 1.480(7) . ?
C9 K1 3.534(5) 1_665 ?
C10 C11 1.382(7) . ?
C10 C20 1.414(7) . ?
C11 C12 1.419(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.398(8) . ?
C12 C21 1.521(7) . ?
C13 C14 1.400(7) . ?
C13 H13 0.9500 . ?
C14 C20 1.410(7) . ?
C14 C15 1.468(7) . ?
C15 O4 1.247(6) . ?
C15 C16 1.480(7) . ?
C15 K1 3.515(5) . ?
C16 O3 1.260(6) . ?
C16 C17 1.450(7) . ?
C16 K1 3.503(5) . ?
C17 C18 1.415(7) . ?
C17 C19 1.423(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.433(7) . ?
C21 C22 1.522(8) . ?
C21 C23 1.532(8) . ?
C21 C24 1.538(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 O5 1.556(15) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O5 1.421(13) . ?
C26 C27 1.475(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O6 1.451(13) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 O6 1.419(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
K1 O3 2.698(4) . ?
K1 O4 2.728(4) . ?
K1 O2 2.751(4) 1_445 ?
K1 O1 2.788(4) 1_445 ?
K1 O5 2.841(7) . ?
K1 O1 2.926(4) 2_666 ?
K1 O6 3.010(7) . ?
K1 C8 3.409(6) 2_666 ?
K1 C9 3.534(5) 1_445 ?
K1 K1 4.081(3) 2_556 ?
O1 K1 2.788(4) 1_665 ?
O1 K1 2.926(4) 2_666 ?
O2 K1 2.751(4) 1_665 ?

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
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 C5 112.6(5) . . ?
C1 C4 C3 109.2(5) . . ?
C5 C4 C3 107.9(5) . . ?
C1 C4 C2 108.3(5) . . ?
C5 C4 C2 109.7(5) . . ?
C3 C4 C2 109.1(5) . . ?
C18 C5 C6 117.7(5) . . ?
C18 C5 C4 122.4(5) . . ?
C6 C5 C4 119.9(5) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C19 121.0(5) . . ?
C6 C7 C8 119.4(5) . . ?
C19 C7 C8 119.6(4) . . ?
O1 C8 C7 123.5(5) . . ?
O1 C8 C9 118.2(5) . . ?
C7 C8 C9 118.3(4) . . ?
O1 C8 K1 57.1(3) . 2_666 ?
C7 C8 K1 118.2(3) . 2_666 ?
C9 C8 K1 95.4(3) . 2_666 ?
O2 C9 C10 123.5(5) . . ?
O2 C9 C8 119.0(5) . . ?
C10 C9 C8 117.3(4) . . ?
O2 C9 K1 42.0(3) . 1_665 ?
C10 C9 K1 158.8(3) . 1_665 ?
C8 C9 K1 78.1(3) . 1_665 ?
C11 C10 C20 121.2(5) . . ?
C11 C10 C9 118.6(5) . . ?
C20 C10 C9 120.1(5) . . ?
C10 C11 C12 121.8(5) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C13 C12 C11 116.4(5) . . ?
C13 C12 C21 124.0(5) . . ?
C11 C12 C21 119.3(5) . . ?
C14 C13 C12 122.5(5) . . ?
C14 C13 H13 118.8 . . ?
C12 C13 H13 118.8 . . ?
C13 C14 C20 120.3(5) . . ?
C13 C14 C15 119.5(5) . . ?
C20 C14 C15 120.2(5) . . ?
O4 C15 C14 121.6(5) . . ?
O4 C15 C16 119.6(5) . . ?
C14 C15 C16 118.7(4) . . ?
O4 C15 K1 42.5(3) . . ?
C14 C15 K1 163.0(4) . . ?
C16 C15 K1 77.4(3) . . ?
O3 C16 C17 122.8(5) . . ?
O3 C16 C15 119.2(4) . . ?
C17 C16 C15 117.9(4) . . ?
O3 C16 K1 41.8(2) . . ?
C17 C16 K1 160.4(3) . . ?
C15 C16 K1 78.3(3) . . ?
C18 C17 C19 118.6(5) . . ?
C18 C17 C16 120.5(5) . . ?
C19 C17 C16 120.9(5) . . ?
C5 C18 C17 122.8(5) . . ?
C5 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
C7 C19 C17 118.2(5) . . ?
C7 C19 C20 121.4(5) . . ?
C17 C19 C20 120.0(5) . . ?
C10 C20 C14 117.5(5) . . ?
C10 C20 C19 121.4(5) . . ?
C14 C20 C19 120.8(5) . . ?
C12 C21 C22 111.4(5) . . ?
C12 C21 C23 108.4(5) . . ?
C22 C21 C23 109.5(5) . . ?
C12 C21 C24 112.0(5) . . ?
C22 C21 C24 108.3(5) . . ?
C23 C21 C24 107.1(5) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O5 C25 H25A 109.5 . . ?
O5 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O5 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 112.2(11) . . ?
O5 C26 H26A 109.2 . . ?
C27 C26 H26A 109.2 . . ?
O5 C26 H26B 109.2 . . ?
C27 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
O6 C27 C26 108.9(11) . . ?
O6 C27 H27A 109.9 . . ?
C26 C27 H27A 109.9 . . ?
O6 C27 H27B 109.9 . . ?
C26 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
O6 C28 H28A 109.5 . . ?
O6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O6 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O3 K1 O4 60.02(11) . . ?
O3 K1 O2 160.29(13) . 1_445 ?
O4 K1 O2 118.47(12) . 1_445 ?
O3 K1 O1 117.15(12) . 1_445 ?
O4 K1 O1 165.18(13) . 1_445 ?
O2 K1 O1 58.57(11) 1_445 1_445 ?
O3 K1 O5 74.75(19) . . ?
O4 K1 O5 101.5(2) . . ?
O2 K1 O5 122.9(2) 1_445 . ?
O1 K1 O5 91.1(2) 1_445 . ?
O3 K1 O1 75.00(11) . 2_666 ?
O4 K1 O1 76.32(12) . 2_666 ?
O2 K1 O1 85.50(12) 1_445 2_666 ?
O1 K1 O1 88.87(11) 1_445 2_666 ?
O5 K1 O1 145.88(18) . 2_666 ?
O3 K1 O6 132.97(17) . . ?
O4 K1 O6 124.8(2) . . ?
O2 K1 O6 65.56(17) 1_445 . ?
O1 K1 O6 68.63(19) 1_445 . ?
O5 K1 O6 58.2(2) . . ?
O1 K1 O6 149.59(17) 2_666 . ?
O3 K1 C8 54.17(12) . 2_666 ?
O4 K1 C8 67.20(13) . 2_666 ?
O2 K1 C8 106.33(13) 1_445 2_666 ?
O1 K1 C8 99.01(13) 1_445 2_666 ?
O5 K1 C8 126.84(18) . 2_666 ?
O1 K1 C8 20.84(11) 2_666 2_666 ?
O6 K1 C8 167.38(19) . 2_666 ?
O3 K1 C16 18.14(11) . . ?
O4 K1 C16 42.28(11) . . ?
O2 K1 C16 156.41(12) 1_445 . ?
O1 K1 C16 135.17(12) 1_445 . ?
O5 K1 C16 79.4(2) . . ?
O1 K1 C16 76.81(12) 2_666 . ?
O6 K1 C16 133.59(18) . . ?
C8 K1 C16 57.09(12) 2_666 . ?
O3 K1 C15 42.27(12) . . ?
O4 K1 C15 17.97(12) . . ?
O2 K1 C15 135.74(12) 1_445 . ?
O1 K1 C15 157.10(13) 1_445 . ?
O5 K1 C15 91.3(2) . . ?
O1 K1 C15 76.55(12) 2_666 . ?
O6 K1 C15 130.76(19) . . ?
C8 K1 C15 61.86(12) 2_666 . ?
C16 K1 C15 24.35(12) . . ?
O3 K1 C9 156.42(12) . 1_445 ?
O4 K1 C9 135.74(13) . 1_445 ?
O2 K1 C9 17.27(11) 1_445 1_445 ?
O1 K1 C9 42.25(12) 1_445 1_445 ?
O5 K1 C9 111.3(2) . 1_445 ?
O1 K1 C9 91.05(12) 2_666 1_445 ?
O6 K1 C9 58.54(17) . 1_445 ?
C8 K1 C9 110.79(13) 2_666 1_445 ?
C16 K1 C9 167.85(13) . 1_445 ?
C15 K1 C9 152.86(13) . 1_445 ?
O3 K1 K1 97.25(9) . 2_556 ?
O4 K1 K1 119.40(10) . 2_556 ?
O2 K1 K1 65.64(9) 1_445 2_556 ?
O1 K1 K1 45.79(8) 1_445 2_556 ?
O5 K1 K1 127.35(19) . 2_556 ?
O1 K1 K1 43.08(8) 2_666 2_556 ?
O6 K1 K1 111.67(17) . 2_556 ?
C8 K1 K1 55.74(9) 2_666 2_556 ?
C16 K1 K1 108.72(10) . 2_556 ?
C15 K1 K1 117.55(10) . 2_556 ?
C9 K1 K1 60.50(9) 1_445 2_556 ?
C8 O1 K1 118.5(3) . 1_665 ?
C8 O1 K1 102.1(3) . 2_666 ?
K1 O1 K1 91.13(11) 1_665 2_666 ?
C9 O2 K1 120.8(3) . 1_665 ?
C16 O3 K1 120.1(3) . . ?
C15 O4 K1 119.6(3) . . ?
C26 O5 C25 108.0(9) . . ?
C26 O5 K1 120.3(7) . . ?
C25 O5 K1 122.3(7) . . ?
C28 O6 C27 122.0(9) . . ?
C28 O6 K1 118.6(7) . . ?
C27 O6 K1 107.5(6) . . ?

_refine_diff_density_max         1.282
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_p-1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2061472'
loop_
_audit_author_name
_audit_author_address
'Haiyan Cui'
;Nanjing  University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C144 H188 K4 O40'
_chemical_formula_weight         2715.33

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.9555(13)
_cell_length_b                   17.9505(14)
_cell_length_c                   27.485(2)
_cell_angle_alpha                88.330(2)
_cell_angle_beta                 74.113(2)
_cell_angle_gamma                86.647(3)
_cell_volume                     7557.7(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9995
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      26.98

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.192
_shelx_estimated_absorpt_T_min   0.963
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65907
_diffrn_reflns_av_unetI/netI     0.0692
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.927
_diffrn_reflns_theta_max         27.527
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.987
_reflns_number_total             34259
_reflns_number_gt                18537
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+12.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0008(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         34259
_refine_ls_number_parameters     2505
_refine_ls_number_restraints     10687
_refine_ls_R_factor_all          0.1421
_refine_ls_R_factor_gt           0.0828
_refine_ls_wR_factor_ref         0.2325
_refine_ls_wR_factor_gt          0.1973
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      1.240
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4703(2) 0.07172(17) 0.69755(12) 0.0372(7) Uani 1 1 d . U . . .
C2 C 0.4280(2) 0.09183(17) 0.74984(12) 0.0387(7) Uani 1 1 d . U . . .
C3 C 0.4158(2) 0.03399(18) 0.78934(13) 0.0437(8) Uani 1 1 d . U . . .
C4 C 0.4450(2) -0.03975(18) 0.77835(14) 0.0456(8) Uani 1 1 d . U . . .
C5 C 0.4894(2) -0.06035(17) 0.72723(14) 0.0437(8) Uani 1 1 d . U . . .
C6 C 0.5014(2) -0.00708(17) 0.68757(13) 0.0412(7) Uani 1 1 d . U . . .
C7 C 0.5397(2) -0.0290(2) 0.63788(15) 0.0512(9) Uani 1 1 d . U . . .
HW7 H 0.546886 0.006692 0.612084 0.061 Uiso 1 1 calc R U . . .
C8 C 0.5679(3) -0.1037(2) 0.62546(17) 0.0608(10) Uani 1 1 d . U . . .
C9 C 0.5576(3) -0.1539(2) 0.66535(19) 0.0643(11) Uani 1 1 d . U . . .
H9 H 0.577056 -0.203324 0.658447 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5200(2) -0.13442(19) 0.71461(17) 0.0550(9) Uani 1 1 d . U . . .
C11 C 0.5091(3) -0.19152(19) 0.7556(2) 0.0663(12) Uani 1 1 d . U . . .
C12 C 0.4606(3) -0.1698(2) 0.80920(18) 0.0659(11) Uani 1 1 d . U . . .
C13 C 0.4274(3) -0.0931(2) 0.81895(16) 0.0545(9) Uani 1 1 d . U . . .
C14 C 0.3827(3) -0.0708(3) 0.86719(16) 0.0662(11) Uani 1 1 d . U . . .
H14 H 0.371626 -0.106602 0.892985 0.079 Uiso 1 1 calc R U . . .
C15 C 0.3536(3) 0.0023(3) 0.87892(15) 0.0662(11) Uani 1 1 d . U . . .
C16 C 0.3717(3) 0.0533(2) 0.83928(14) 0.0558(9) Uani 1 1 d . U . . .
H16 H 0.353616 0.103074 0.846044 0.067 Uiso 1 1 calc R U . . .
C17 C 0.6002(3) -0.1284(3) 0.57059(19) 0.0817(15) Uani 1 1 d . U . . .
C18 C 0.6418(5) -0.0685(4) 0.5364(2) 0.136(3) Uani 1 1 d . U . . .
H18A H 0.678169 -0.089738 0.505679 0.204 Uiso 1 1 calc R U . . .
H18B H 0.676690 -0.041292 0.552479 0.204 Uiso 1 1 calc R U . . .
H18C H 0.597579 -0.035197 0.528812 0.204 Uiso 1 1 calc R U . . .
C19 C 0.5262(4) -0.1595(4) 0.5553(2) 0.116(2) Uani 1 1 d . U . . .
H19A H 0.484985 -0.119714 0.552195 0.173 Uiso 1 1 calc R U . . .
H19B H 0.497868 -0.194843 0.580441 0.173 Uiso 1 1 calc R U . . .
H19C H 0.548266 -0.183970 0.523338 0.173 Uiso 1 1 calc R U . . .
C21 C 0.3049(4) 0.0253(3) 0.93240(17) 0.0887(16) Uani 1 1 d D U . . .
C22 C 0.2181(8) 0.0621(11) 0.9332(5) 0.127(5) Uani 0.512(8) 1 d D U P A 1
H22A H 0.226236 0.104495 0.910628 0.190 Uiso 0.512(8) 1 calc R U P A 1
H22B H 0.188943 0.078084 0.966903 0.190 Uiso 0.512(8) 1 calc R U P A 1
H22C H 0.183473 0.027247 0.922568 0.190 Uiso 0.512(8) 1 calc R U P A 1
C23 C 0.3643(11) 0.0764(12) 0.9484(5) 0.149(6) Uani 0.512(8) 1 d D U P A 1
H23A H 0.393425 0.106318 0.919982 0.223 Uiso 0.512(8) 1 calc R U P A 1
H23B H 0.406765 0.047002 0.960567 0.223 Uiso 0.512(8) 1 calc R U P A 1
H23C H 0.330299 0.108255 0.974854 0.223 Uiso 0.512(8) 1 calc R U P A 1
C24 C 0.2932(14) -0.0420(9) 0.9696(5) 0.155(6) Uani 0.512(8) 1 d D U P A 1
H24A H 0.243466 -0.068285 0.967730 0.233 Uiso 0.512(8) 1 calc R U P A 1
H24B H 0.284303 -0.024587 1.003434 0.233 Uiso 0.512(8) 1 calc R U P A 1
H24C H 0.344454 -0.074981 0.960790 0.233 Uiso 0.512(8) 1 calc R U P A 1
C22A C 0.2783(14) 0.1090(7) 0.9376(5) 0.142(6) Uani 0.488(8) 1 d D U P A 2
H22D H 0.329312 0.137435 0.926201 0.212 Uiso 0.488(8) 1 calc R U P A 2
H22E H 0.249957 0.119895 0.972397 0.212 Uiso 0.488(8) 1 calc R U P A 2
H22F H 0.238920 0.121908 0.917418 0.212 Uiso 0.488(8) 1 calc R U P A 2
C23A C 0.3632(11) 0.0103(12) 0.9670(5) 0.128(6) Uani 0.488(8) 1 d D U P A 2
H23D H 0.378714 -0.042187 0.967474 0.192 Uiso 0.488(8) 1 calc R U P A 2
H23E H 0.332906 0.026031 1.000574 0.192 Uiso 0.488(8) 1 calc R U P A 2
H23F H 0.415191 0.037394 0.954853 0.192 Uiso 0.488(8) 1 calc R U P A 2
C24A C 0.2256(11) -0.0221(11) 0.9496(7) 0.158(7) Uani 0.488(8) 1 d D U P A 2
H24D H 0.191461 -0.016546 0.925809 0.238 Uiso 0.488(8) 1 calc R U P A 2
H24E H 0.190837 -0.006054 0.982333 0.238 Uiso 0.488(8) 1 calc R U P A 2
H24F H 0.244645 -0.073548 0.951651 0.238 Uiso 0.488(8) 1 calc R U P A 2
C26 C 0.6030(2) 0.14584(17) 0.73530(12) 0.0369(7) Uani 1 1 d . U . . .
C27 C 0.5917(2) 0.10261(17) 0.78216(12) 0.0371(7) Uani 1 1 d . U . . .
C28 C 0.6332(2) 0.02673(16) 0.77873(11) 0.0358(7) Uani 1 1 d . U . . .
C29 C 0.6831(2) -0.00361(17) 0.73241(12) 0.0355(7) Uani 1 1 d . U . . .
C30 C 0.6967(2) 0.04152(17) 0.68644(12) 0.0371(7) Uani 1 1 d . U . . .
C31 C 0.6571(2) 0.11353(17) 0.68838(12) 0.0374(7) Uani 1 1 d . U . . .
C32 C 0.6690(2) 0.15603(19) 0.64361(12) 0.0444(8) Uani 1 1 d . U . . .
H32 H 0.641668 0.203425 0.645059 0.053 Uiso 1 1 calc R U . . .
C33 C 0.7201(2) 0.1302(2) 0.59717(13) 0.0506(9) Uani 1 1 d . U . . .
C34 C 0.7601(2) 0.0596(2) 0.59613(13) 0.0507(9) Uani 1 1 d . U . . .
H34 H 0.795637 0.041529 0.565612 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7488(2) 0.01498(19) 0.63934(12) 0.0426(7) Uani 1 1 d . U . . .
C36 C 0.7890(2) -0.0609(2) 0.63617(13) 0.0475(8) Uani 1 1 d . U . . .
C37 C 0.7731(2) -0.1092(2) 0.68451(14) 0.0506(9) Uani 1 1 d . U . . .
C38 C 0.7205(2) -0.07627(18) 0.73210(13) 0.0415(7) Uani 1 1 d . U . . .
C39 C 0.7094(2) -0.11749(18) 0.77689(14) 0.0460(8) Uani 1 1 d . U . . .
H39 H 0.734104 -0.165859 0.775782 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6622(2) -0.08810(18) 0.82338(13) 0.0437(8) Uani 1 1 d . U . . .
C41 C 0.6235(2) -0.01676(18) 0.82287(12) 0.0413(7) Uani 1 1 d . U . . .
H41 H 0.589675 0.003040 0.853291 0.050 Uiso 1 1 calc R U . . .
C42 C 0.7267(3) 0.1780(3) 0.54919(14) 0.0664(11) Uani 1 1 d D U . . .
C43 C 0.7555(9) 0.2538(5) 0.5569(3) 0.102(3) Uani 0.649(9) 1 d D U P B 1
H43A H 0.814840 0.249678 0.558776 0.152 Uiso 0.649(9) 1 calc R U P B 1
H43B H 0.718658 0.274242 0.587826 0.152 Uiso 0.649(9) 1 calc R U P B 1
H43C H 0.751525 0.286089 0.529070 0.152 Uiso 0.649(9) 1 calc R U P B 1
C44 C 0.6391(6) 0.1798(7) 0.5380(4) 0.108(4) Uani 0.649(9) 1 d D U P B 1
H44A H 0.644670 0.199597 0.504486 0.162 Uiso 0.649(9) 1 calc R U P B 1
H44B H 0.597944 0.210886 0.562079 0.162 Uiso 0.649(9) 1 calc R U P B 1
H44C H 0.619008 0.130124 0.540261 0.162 Uiso 0.649(9) 1 calc R U P B 1
C45 C 0.7980(7) 0.1430(6) 0.5038(3) 0.103(4) Uani 0.649(9) 1 d D U P B 1
H45A H 0.805265 0.175595 0.474821 0.155 Uiso 0.649(9) 1 calc R U P B 1
H45B H 0.780451 0.095498 0.496132 0.155 Uiso 0.649(9) 1 calc R U P B 1
H45C H 0.852266 0.136376 0.512592 0.155 Uiso 0.649(9) 1 calc R U P B 1
C43A C 0.6727(15) 0.2539(9) 0.5590(6) 0.110(7) Uani 0.351(9) 1 d D U P B 2
H43D H 0.679025 0.280634 0.527513 0.165 Uiso 0.351(9) 1 calc R U P B 2
H43E H 0.693643 0.283035 0.581560 0.165 Uiso 0.351(9) 1 calc R U P B 2
H43F H 0.612323 0.244936 0.573891 0.165 Uiso 0.351(9) 1 calc R U P B 2
C44A C 0.7001(15) 0.1357(9) 0.5101(5) 0.099(5) Uani 0.351(9) 1 d D U P B 2
H44D H 0.706232 0.166185 0.480113 0.148 Uiso 0.351(9) 1 calc R U P B 2
H44E H 0.640374 0.123096 0.523040 0.148 Uiso 0.351(9) 1 calc R U P B 2
H44F H 0.736657 0.090920 0.501973 0.148 Uiso 0.351(9) 1 calc R U P B 2
C45A C 0.8227(9) 0.1997(11) 0.5277(6) 0.098(5) Uani 0.351(9) 1 d D U P B 2
H45D H 0.860662 0.155441 0.522968 0.148 Uiso 0.351(9) 1 calc R U P B 2
H45E H 0.837677 0.231922 0.550913 0.148 Uiso 0.351(9) 1 calc R U P B 2
H45F H 0.829161 0.225188 0.495746 0.148 Uiso 0.351(9) 1 calc R U P B 2
C46 C 0.6586(3) -0.1315(2) 0.87274(15) 0.0561(10) Uani 1 1 d . U . . .
C47 C 0.7450(3) -0.1221(3) 0.88554(19) 0.0839(15) Uani 1 1 d . U . . .
H47A H 0.792269 -0.143803 0.859424 0.126 Uiso 1 1 calc R U . . .
H47B H 0.743538 -0.146560 0.917265 0.126 Uiso 1 1 calc R U . . .
H47C H 0.753368 -0.069914 0.887964 0.126 Uiso 1 1 calc R U . . .
C48 C 0.5840(3) -0.1027(3) 0.91638(16) 0.0842(15) Uani 1 1 d . U . . .
H48A H 0.595463 -0.053608 0.925058 0.126 Uiso 1 1 calc R U . . .
H48B H 0.578871 -0.135582 0.945114 0.126 Uiso 1 1 calc R U . . .
H48C H 0.530649 -0.100707 0.906568 0.126 Uiso 1 1 calc R U . . .
C49 C 0.6471(3) -0.2146(2) 0.86727(19) 0.0780(14) Uani 1 1 d . U . . .
H49A H 0.593572 -0.220763 0.858674 0.117 Uiso 1 1 calc R U . . .
H49B H 0.645480 -0.240214 0.898656 0.117 Uiso 1 1 calc R U . . .
H49C H 0.695182 -0.235066 0.841042 0.117 Uiso 1 1 calc R U . . .
C50 C 0.2965(2) 0.41820(17) 0.71610(12) 0.0371(7) Uani 1 1 d . U . . .
C51 C 0.2815(2) 0.38060(17) 0.76547(12) 0.0367(7) Uani 1 1 d . U . . .
C52 C 0.2240(2) 0.41806(17) 0.80959(12) 0.0363(7) Uani 1 1 d . U . . .
C53 C 0.18845(19) 0.49162(17) 0.80676(11) 0.0353(7) Uani 1 1 d . U . . .
C54 C 0.20618(19) 0.53006(17) 0.75819(11) 0.0353(7) Uani 1 1 d . U . . .
C55 C 0.2552(2) 0.49378(17) 0.71423(11) 0.0354(7) Uani 1 1 d . U . . .
C56 C 0.2636(2) 0.52952(19) 0.66727(12) 0.0426(7) Uani 1 1 d . U . . .
H56 H 0.295820 0.504892 0.638269 0.051 Uiso 1 1 calc R U . . .
C57 C 0.2263(2) 0.5993(2) 0.66203(13) 0.0465(8) Uani 1 1 d . U . . .
C58 C 0.1824(2) 0.63659(19) 0.70630(13) 0.0465(8) Uani 1 1 d . U . . .
H58 H 0.159806 0.685101 0.703995 0.056 Uiso 1 1 calc R U . . .
C59 C 0.1714(2) 0.60331(18) 0.75373(12) 0.0395(7) Uani 1 1 d . U . . .
C60 C 0.1219(2) 0.64336(19) 0.79879(13) 0.0455(8) Uani 1 1 d . U . . .
C61 C 0.1006(2) 0.60104(19) 0.84964(13) 0.0431(8) Uani 1 1 d . U . . .
C62 C 0.1346(2) 0.52372(19) 0.85112(12) 0.0399(7) Uani 1 1 d . U . . .
C63 C 0.1134(2) 0.4829(2) 0.89635(12) 0.0451(8) Uani 1 1 d . U . . .
H63 H 0.075910 0.504598 0.925067 0.054 Uiso 1 1 calc R U . . .
C64 C 0.1472(2) 0.4101(2) 0.89934(12) 0.0455(8) Uani 1 1 d . U . . .
C65 C 0.2030(2) 0.37973(19) 0.85585(12) 0.0419(7) Uani 1 1 d . U . . .
H65 H 0.227473 0.331756 0.857549 0.050 Uiso 1 1 calc R U . . .
C66 C 0.2300(3) 0.6352(2) 0.61015(14) 0.0613(11) Uani 1 1 d D U . . .
C67 C 0.1380(6) 0.6448(8) 0.6053(4) 0.110(4) Uani 0.600(9) 1 d D U P C 1
H67A H 0.138690 0.668316 0.573389 0.165 Uiso 0.600(9) 1 calc R U P C 1
H67B H 0.103201 0.675460 0.632264 0.165 Uiso 0.600(9) 1 calc R U P C 1
H67C H 0.113580 0.596868 0.607241 0.165 Uiso 0.600(9) 1 calc R U P C 1
C68 C 0.2653(9) 0.7141(5) 0.6081(4) 0.102(4) Uani 0.600(9) 1 d D U P C 1
H68A H 0.323208 0.710066 0.612321 0.153 Uiso 0.600(9) 1 calc R U P C 1
H68B H 0.227908 0.743696 0.634742 0.153 Uiso 0.600(9) 1 calc R U P C 1
H68C H 0.266775 0.737306 0.576015 0.153 Uiso 0.600(9) 1 calc R U P C 1
C69 C 0.2900(10) 0.5928(7) 0.5677(3) 0.120(5) Uani 0.600(9) 1 d D U P C 1
H69A H 0.304262 0.624183 0.537968 0.179 Uiso 0.600(9) 1 calc R U P C 1
H69B H 0.262115 0.549824 0.561013 0.179 Uiso 0.600(9) 1 calc R U P C 1
H69C H 0.342488 0.577155 0.576651 0.179 Uiso 0.600(9) 1 calc R U P C 1
C67A C 0.1886(13) 0.5831(9) 0.5817(5) 0.111(6) Uani 0.400(9) 1 d D U P C 2
H67D H 0.192872 0.602907 0.548372 0.166 Uiso 0.400(9) 1 calc R U P C 2
H67E H 0.128246 0.578669 0.599611 0.166 Uiso 0.400(9) 1 calc R U P C 2
H67F H 0.218451 0.534749 0.579313 0.166 Uiso 0.400(9) 1 calc R U P C 2
C68A C 0.1823(13) 0.7113(8) 0.6148(5) 0.111(6) Uani 0.400(9) 1 d D U P C 2
H68D H 0.179153 0.728770 0.581989 0.166 Uiso 0.400(9) 1 calc R U P C 2
H68E H 0.213186 0.745708 0.628678 0.166 Uiso 0.400(9) 1 calc R U P C 2
H68F H 0.124397 0.707571 0.636729 0.166 Uiso 0.400(9) 1 calc R U P C 2
C69A C 0.3244(8) 0.6438(11) 0.5813(5) 0.089(5) Uani 0.400(9) 1 d D U P C 2
H69D H 0.327434 0.662639 0.547849 0.134 Uiso 0.400(9) 1 calc R U P C 2
H69E H 0.355658 0.596108 0.579133 0.134 Uiso 0.400(9) 1 calc R U P C 2
H69F H 0.349902 0.677979 0.598597 0.134 Uiso 0.400(9) 1 calc R U P C 2
C70 C 0.1254(3) 0.3625(2) 0.94799(13) 0.0572(10) Uani 1 1 d . U . . .
C71 C 0.0849(4) 0.2911(3) 0.93874(18) 0.0951(17) Uani 1 1 d . U . . .
H71A H 0.030952 0.303571 0.930621 0.143 Uiso 1 1 calc R U . . .
H71B H 0.074076 0.260180 0.968671 0.143 Uiso 1 1 calc R U . . .
H71C H 0.124337 0.264683 0.911117 0.143 Uiso 1 1 calc R U . . .
C72 C 0.0630(4) 0.4039(3) 0.99181(17) 0.0917(17) Uani 1 1 d . U . . .
H72A H 0.011368 0.420841 0.982419 0.138 Uiso 1 1 calc R U . . .
H72B H 0.090734 0.445991 1.000046 0.138 Uiso 1 1 calc R U . . .
H72C H 0.047579 0.371009 1.020686 0.138 Uiso 1 1 calc R U . . .
C73 C 0.2098(3) 0.3411(3) 0.96251(17) 0.0834(15) Uani 1 1 d . U . . .
H73A H 0.249125 0.313111 0.935685 0.125 Uiso 1 1 calc R U . . .
H73B H 0.196628 0.311226 0.992938 0.125 Uiso 1 1 calc R U . . .
H73C H 0.236419 0.385504 0.968022 0.125 Uiso 1 1 calc R U . . .
C74 C 0.4490(2) 0.43617(16) 0.75894(12) 0.0370(7) Uani 1 1 d . U . . .
C75 C 0.40559(19) 0.45197(16) 0.81202(12) 0.0352(7) Uani 1 1 d . U . . .
C76 C 0.37024(19) 0.52840(16) 0.82521(11) 0.0339(6) Uani 1 1 d . U . . .
C77 C 0.37424(19) 0.58444(16) 0.78796(11) 0.0335(6) Uani 1 1 d . U . . .
C78 C 0.4196(2) 0.56970(16) 0.73572(12) 0.0348(6) Uani 1 1 d . U . . .
C79 C 0.4571(2) 0.49768(17) 0.72184(12) 0.0364(7) Uani 1 1 d . U . . .
C80 C 0.5053(2) 0.48526(19) 0.67187(13) 0.0452(8) Uani 1 1 d . U . . .
H80 H 0.529423 0.437486 0.663040 0.054 Uiso 1 1 calc R U . . .
C81 C 0.5189(2) 0.5402(2) 0.63508(13) 0.0500(8) Uani 1 1 d . U . . .
C82 C 0.4801(2) 0.61088(19) 0.64889(13) 0.0484(8) Uani 1 1 d . U . . .
H82 H 0.487724 0.649100 0.624748 0.058 Uiso 1 1 calc R U . . .
C83 C 0.4303(2) 0.62533(17) 0.69799(12) 0.0410(7) Uani 1 1 d . U . . .
C84 C 0.3889(2) 0.69962(18) 0.71041(14) 0.0467(8) Uani 1 1 d . U . . .
C85 C 0.3415(2) 0.71649(17) 0.76594(14) 0.0456(8) Uani 1 1 d . U . . .
C86 C 0.3382(2) 0.65621(17) 0.80374(13) 0.0404(7) Uani 1 1 d . U . . .
C87 C 0.3037(2) 0.67198(18) 0.85443(13) 0.0462(8) Uani 1 1 d . U . . .
H87 H 0.280002 0.719722 0.863726 0.055 Uiso 1 1 calc R U . . .
C88 C 0.3036(2) 0.61781(19) 0.89213(13) 0.0440(8) Uani 1 1 d . U . . .
C89 C 0.3352(2) 0.54650(18) 0.87611(12) 0.0408(7) Uani 1 1 d . U . . .
H89 H 0.333029 0.508940 0.900393 0.049 Uiso 1 1 calc R U . . .
C90 C 0.5755(3) 0.5227(3) 0.58160(15) 0.0690(12) Uani 1 1 d . U . . .
C91 C 0.6658(4) 0.4983(5) 0.5833(2) 0.147(3) Uani 1 1 d . U . . .
H91A H 0.699087 0.481614 0.550450 0.220 Uiso 1 1 calc R U . . .
H91B H 0.663118 0.458142 0.607433 0.220 Uiso 1 1 calc R U . . .
H91C H 0.693145 0.539406 0.593095 0.220 Uiso 1 1 calc R U . . .
C92 C 0.5351(5) 0.4591(4) 0.5608(2) 0.117(2) Uani 1 1 d . U . . .
H92A H 0.570088 0.447092 0.527290 0.175 Uiso 1 1 calc R U . . .
H92B H 0.477061 0.474786 0.559635 0.175 Uiso 1 1 calc R U . . .
H92C H 0.532861 0.415913 0.582404 0.175 Uiso 1 1 calc R U . . .
C93 C 0.5772(4) 0.5874(3) 0.54469(18) 0.107(2) Uani 1 1 d . U . . .
H93A H 0.608336 0.571686 0.511214 0.161 Uiso 1 1 calc R U . . .
H93B H 0.605772 0.627928 0.554238 0.161 Uiso 1 1 calc R U . . .
H93C H 0.518503 0.603529 0.545252 0.161 Uiso 1 1 calc R U . . .
C94 C 0.2748(3) 0.6386(2) 0.94813(14) 0.0582(10) Uani 1 1 d D U . . .
C95 C 0.1843(7) 0.6806(9) 0.9599(4) 0.099(4) Uani 0.512(8) 1 d D U P A 1
H95A H 0.188867 0.726878 0.941248 0.148 Uiso 0.512(8) 1 calc R U P A 1
H95B H 0.164119 0.690387 0.995475 0.148 Uiso 0.512(8) 1 calc R U P A 1
H95C H 0.143810 0.650467 0.950325 0.148 Uiso 0.512(8) 1 calc R U P A 1
C96 C 0.3403(8) 0.6899(9) 0.9576(4) 0.102(4) Uani 0.512(8) 1 d D U P A 1
H96A H 0.398191 0.668372 0.943873 0.153 Uiso 0.512(8) 1 calc R U P A 1
H96B H 0.329745 0.696499 0.993321 0.153 Uiso 0.512(8) 1 calc R U P A 1
H96C H 0.334474 0.737421 0.941540 0.153 Uiso 0.512(8) 1 calc R U P A 1
C97 C 0.2685(14) 0.5719(6) 0.9832(4) 0.122(5) Uani 0.512(8) 1 d D U P A 1
H97A H 0.226808 0.539219 0.977332 0.182 Uiso 0.512(8) 1 calc R U P A 1
H97B H 0.250202 0.588135 1.017617 0.182 Uiso 0.512(8) 1 calc R U P A 1
H97C H 0.324564 0.545666 0.976916 0.182 Uiso 0.512(8) 1 calc R U P A 1
C95A C 0.2431(14) 0.7187(6) 0.9568(5) 0.127(6) Uani 0.488(8) 1 d D U P A 2
H95D H 0.288806 0.750438 0.939730 0.190 Uiso 0.488(8) 1 calc R U P A 2
H95E H 0.226805 0.728501 0.992398 0.190 Uiso 0.488(8) 1 calc R U P A 2
H95F H 0.193437 0.728495 0.943793 0.190 Uiso 0.488(8) 1 calc R U P A 2
C96A C 0.3538(8) 0.6227(10) 0.9693(4) 0.106(5) Uani 0.488(8) 1 d D U P A 2
H96D H 0.375441 0.571993 0.962574 0.159 Uiso 0.488(8) 1 calc R U P A 2
H96E H 0.336500 0.630519 1.005172 0.159 Uiso 0.488(8) 1 calc R U P A 2
H96F H 0.398803 0.655802 0.953433 0.159 Uiso 0.488(8) 1 calc R U P A 2
C97A C 0.2052(9) 0.5873(8) 0.9765(4) 0.093(4) Uani 0.488(8) 1 d D U P A 2
H97D H 0.155816 0.592858 0.962862 0.140 Uiso 0.488(8) 1 calc R U P A 2
H97E H 0.187482 0.599869 1.011652 0.140 Uiso 0.488(8) 1 calc R U P A 2
H97F H 0.228289 0.536500 0.972880 0.140 Uiso 0.488(8) 1 calc R U P A 2
C132 C 0.6730(4) -0.1920(4) 0.5658(3) 0.144(3) Uani 1 1 d . U . . .
H13A H 0.685993 -0.213695 0.532922 0.215 Uiso 1 1 calc R U . . .
H13B H 0.653174 -0.229604 0.591256 0.215 Uiso 1 1 calc R U . . .
H13C H 0.724700 -0.171696 0.570381 0.215 Uiso 1 1 calc R U . . .
K1 K 0.44448(5) 0.26562(4) 0.69131(3) 0.04521(19) Uani 1 1 d . . . . .
K2 K 0.44760(6) 0.26048(4) 0.81909(3) 0.0548(2) Uani 1 1 d . . . . .
K3 K 0.10159(6) 0.06042(5) 0.68361(4) 0.0625(3) Uani 1 1 d . . . . .
K4 K 0.80223(5) 0.49174(4) 0.78460(3) 0.0545(2) Uani 1 1 d . . . . .
O1 O 0.47621(15) 0.11851(12) 0.66207(8) 0.0435(5) Uani 1 1 d . U . . .
O2 O 0.39726(15) 0.15744(12) 0.76054(9) 0.0466(6) Uani 1 1 d . U . . .
O3 O 0.5365(2) -0.25601(15) 0.74712(16) 0.0993(12) Uani 1 1 d . U . . .
O4 O 0.4530(3) -0.21771(17) 0.84243(15) 0.0966(12) Uani 1 1 d . U . . .
O5 O 0.57019(15) 0.21151(11) 0.73573(8) 0.0424(5) Uani 1 1 d . U . . .
O6 O 0.55101(16) 0.12961(12) 0.82403(8) 0.0457(6) Uani 1 1 d . U . . .
O7 O 0.83397(19) -0.08759(16) 0.59651(10) 0.0678(8) Uani 1 1 d . U . . .
O8 O 0.8066(2) -0.17203(15) 0.68114(12) 0.0759(9) Uani 1 1 d . U . . .
O9 O 0.33977(16) 0.38637(12) 0.67635(8) 0.0462(6) Uani 1 1 d . U . . .
O10 O 0.31250(15) 0.31540(11) 0.76925(8) 0.0435(5) Uani 1 1 d . U . . .
O11 O 0.0950(2) 0.70811(15) 0.79771(11) 0.0686(8) Uani 1 1 d . U . . .
O12 O 0.05538(18) 0.63380(15) 0.88677(10) 0.0617(7) Uani 1 1 d . U . . .
O13 O 0.48419(15) 0.37276(12) 0.74600(9) 0.0435(5) Uani 1 1 d . U . . .
O14 O 0.40098(15) 0.40268(12) 0.84583(8) 0.0438(5) Uani 1 1 d . U . . .
O15 O 0.3904(2) 0.74942(14) 0.67903(10) 0.0656(8) Uani 1 1 d . U . . .
O16 O 0.3103(2) 0.77912(14) 0.77672(11) 0.0676(8) Uani 1 1 d . U . . .
C1_1 C 0.8921(14) 0.6715(8) 0.8259(5) 0.081(3) Uani 0.376(2) 1 d D U P D 1
H1A_1 H 0.852451 0.712992 0.822215 0.097 Uiso 0.376(2) 1 calc R U P D 1
H1AB_1 H 0.948297 0.690576 0.824513 0.097 Uiso 0.376(2) 1 calc R U P D 1
C2_1 C 0.8559(7) 0.6298(7) 0.8759(5) 0.069(2) Uani 0.376(2) 1 d D U P D 1
H2A_1 H 0.895619 0.588302 0.879525 0.083 Uiso 0.376(2) 1 calc R U P D 1
H2AB_1 H 0.848244 0.662985 0.904180 0.083 Uiso 0.376(2) 1 calc R U P D 1
C3_1 C 0.7221(10) 0.5622(10) 0.9154(5) 0.078(3) Uani 0.376(2) 1 d D U P D 1
H3A_1 H 0.693722 0.597959 0.941302 0.094 Uiso 0.376(2) 1 calc R U P D 1
H3AB_1 H 0.761847 0.530835 0.929267 0.094 Uiso 0.376(2) 1 calc R U P D 1
C4_1 C 0.6511(9) 0.5119(7) 0.9096(4) 0.073(3) Uani 0.376(2) 1 d D U P D 1
H4A_1 H 0.662904 0.461478 0.920610 0.088 Uiso 0.376(2) 1 calc R U P D 1
H4AB_1 H 0.594839 0.529960 0.930820 0.088 Uiso 0.376(2) 1 calc R U P D 1
C5_1 C 0.5708(7) 0.5269(7) 0.8463(5) 0.074(3) Uani 0.376(2) 1 d D U P D 1
H5A_1 H 0.524291 0.544611 0.875011 0.089 Uiso 0.376(2) 1 calc R U P D 1
H5AB_1 H 0.552731 0.482999 0.832928 0.089 Uiso 0.376(2) 1 calc R U P D 1
C6_1 C 0.5950(8) 0.5884(8) 0.8053(4) 0.061(3) Uani 0.376(2) 1 d D U P D 1
H6A_1 H 0.543566 0.607782 0.795857 0.074 Uiso 0.376(2) 1 calc R U P D 1
H6AB_1 H 0.620474 0.629134 0.817657 0.074 Uiso 0.376(2) 1 calc R U P D 1
C7_1 C 0.6733(10) 0.6021(11) 0.7192(5) 0.079(3) Uani 0.376(2) 1 d D U P D 1
H7A_1 H 0.632103 0.644790 0.727934 0.095 Uiso 0.376(2) 1 calc R U P D 1
H7AB_1 H 0.656340 0.575365 0.693522 0.095 Uiso 0.376(2) 1 calc R U P D 1
C8_1 C 0.7604(9) 0.6336(9) 0.6930(7) 0.089(3) Uani 0.376(2) 1 d D U P D 1
H8A_1 H 0.769074 0.629757 0.656809 0.107 Uiso 0.376(2) 1 calc R U P D 1
H8AB_1 H 0.756422 0.686372 0.700572 0.107 Uiso 0.376(2) 1 calc R U P D 1
C9_1 C 0.8716(10) 0.6713(7) 0.7180(6) 0.090(3) Uani 0.376(2) 1 d D U P D 1
H9A_1 H 0.827911 0.698587 0.743893 0.108 Uiso 0.376(2) 1 calc R U P D 1
H9AB_1 H 0.890814 0.703537 0.688569 0.108 Uiso 0.376(2) 1 calc R U P D 1
C10_1 C 0.9484(8) 0.6427(8) 0.7377(4) 0.084(3) Uani 0.376(2) 1 d D U P D 1
H10A_1 H 0.981528 0.601601 0.717859 0.101 Uiso 0.376(2) 1 calc R U P D 1
H10B_1 H 0.986892 0.681980 0.738964 0.101 Uiso 0.376(2) 1 calc R U P D 1
O1_1 O 0.9006(8) 0.6189(9) 0.7871(4) 0.086(3) Uani 0.376(2) 1 d D U P D 1
O2_1 O 0.7749(5) 0.6036(5) 0.8746(3) 0.078(2) Uani 0.376(2) 1 d D U P D 1
O3_1 O 0.6484(7) 0.5112(8) 0.8601(4) 0.075(3) Uani 0.376(2) 1 d D U P D 1
O4_1 O 0.6565(5) 0.5545(5) 0.7630(3) 0.070(2) Uani 0.376(2) 1 d D U P D 1
O5_1 O 0.8363(7) 0.6016(6) 0.7045(4) 0.086(3) Uani 0.376(2) 1 d D U P D 1
C1_2 C 0.1712(5) 0.0413(4) 0.8032(2) 0.092(2) Uani 0.771(3) 1 d D U P E 1
H1A_2 H 0.225167 0.044452 0.812649 0.111 Uiso 0.771(3) 1 calc R U P E 1
H1B_2 H 0.134831 0.008592 0.827791 0.111 Uiso 0.771(3) 1 calc R U P E 1
C2_2 C 0.1270(9) 0.1163(5) 0.8091(3) 0.153(3) Uani 0.771(3) 1 d D U P E 1
H2A_2 H 0.071567 0.112984 0.834526 0.184 Uiso 0.771(3) 1 calc R U P E 1
H2AB_2 H 0.162028 0.148873 0.822004 0.184 Uiso 0.771(3) 1 calc R U P E 1
C3_2 C 0.1485(7) 0.2182(4) 0.7563(3) 0.135(3) Uani 0.771(3) 1 d D U P E 1
H3A_2 H 0.196636 0.217611 0.771487 0.162 Uiso 0.771(3) 1 calc R U P E 1
H3AB_2 H 0.105325 0.255728 0.773717 0.162 Uiso 0.771(3) 1 calc R U P E 1
C4_2 C 0.1806(7) 0.2430(4) 0.7046(3) 0.112(2) Uani 0.771(3) 1 d D U P E 1
H4A_2 H 0.144490 0.286679 0.700270 0.135 Uiso 0.771(3) 1 calc R U P E 1
H4B_2 H 0.238780 0.259759 0.700746 0.135 Uiso 0.771(3) 1 calc R U P E 1
C5_2 C 0.2486(7) 0.2028(5) 0.6200(4) 0.164(4) Uani 0.771(3) 1 d D U P E 1
H5A_2 H 0.282582 0.245378 0.621284 0.197 Uiso 0.771(3) 1 calc R U P E 1
H5AB_2 H 0.219767 0.212657 0.593520 0.197 Uiso 0.771(3) 1 calc R U P E 1
C6_2 C 0.3086(5) 0.1371(4) 0.6060(3) 0.112(2) Uani 0.771(3) 1 d D U P E 1
H6A_2 H 0.344860 0.144467 0.571804 0.135 Uiso 0.771(3) 1 calc R U P E 1
H6AB_2 H 0.346759 0.133678 0.628194 0.135 Uiso 0.771(3) 1 calc R U P E 1
C7_2 C 0.3307(4) 0.0104(4) 0.6092(3) 0.105(2) Uani 0.771(3) 1 d D U P E 1
H7A_2 H 0.359784 0.018645 0.635123 0.126 Uiso 0.771(3) 1 calc R U P E 1
H7AB_2 H 0.374322 0.007442 0.576723 0.126 Uiso 0.771(3) 1 calc R U P E 1
C8_2 C 0.2825(5) -0.0610(4) 0.6202(3) 0.105(2) Uani 0.771(3) 1 d D U P E 1
H8A_2 H 0.252286 -0.066837 0.594460 0.126 Uiso 0.771(3) 1 calc R U P E 1
H8AB_2 H 0.324991 -0.102701 0.617420 0.126 Uiso 0.771(3) 1 calc R U P E 1
C9_2 C 0.2686(5) -0.0831(5) 0.7044(3) 0.110(2) Uani 0.771(3) 1 d D U P E 1
H9A_2 H 0.317973 -0.051783 0.698946 0.132 Uiso 0.771(3) 1 calc R U P E 1
H9AB_2 H 0.290439 -0.134822 0.700908 0.132 Uiso 0.771(3) 1 calc R U P E 1
C10_2 C 0.2076(6) -0.0706(4) 0.7567(3) 0.123(2) Uani 0.771(3) 1 d D U P E 1
H10A_2 H 0.154267 -0.096531 0.761381 0.147 Uiso 0.771(3) 1 calc R U P E 1
H10B_2 H 0.235301 -0.086727 0.782858 0.147 Uiso 0.771(3) 1 calc R U P E 1
O1_2 O 0.1915(5) 0.0066(3) 0.7569(2) 0.141(2) Uani 0.771(3) 1 d D U P E 1
O2_2 O 0.1113(3) 0.1495(2) 0.76644(17) 0.0847(13) Uani 0.771(3) 1 d D U P E 1
O3_2 O 0.1857(3) 0.1974(2) 0.66537(18) 0.0853(13) Uani 0.771(3) 1 d D U P E 1
O4_2 O 0.2683(3) 0.0690(3) 0.60851(18) 0.0852(13) Uani 0.771(3) 1 d D U P E 1
O5_2 O 0.2210(3) -0.0648(2) 0.66842(17) 0.0865(13) Uani 0.771(3) 1 d D U P E 1
C1_3 C 0.8891(6) 0.3368(7) 0.8547(6) 0.132(4) Uani 0.534(3) 1 d D U P D 1
H1A_3 H 0.889007 0.298323 0.830684 0.158 Uiso 0.534(3) 1 calc R U P D 1
H1AB_3 H 0.891670 0.313318 0.886510 0.158 Uiso 0.534(3) 1 calc R U P D 1
C2_3 C 0.9654(7) 0.3862(7) 0.8345(4) 0.113(3) Uani 0.534(3) 1 d D U P D 1
H2A_3 H 0.958104 0.431173 0.854285 0.135 Uiso 0.534(3) 1 calc R U P D 1
H2AB_3 H 1.019872 0.359898 0.835292 0.135 Uiso 0.534(3) 1 calc R U P D 1
C3_3 C 1.0374(7) 0.4286(11) 0.7497(4) 0.105(3) Uani 0.534(3) 1 d D U P D 1
H3A_3 H 1.087438 0.395469 0.750078 0.125 Uiso 0.534(3) 1 calc R U P D 1
H3AB_3 H 1.048809 0.477875 0.759059 0.125 Uiso 0.534(3) 1 calc R U P D 1
C4_3 C 1.0261(6) 0.4321(8) 0.6975(4) 0.111(3) Uani 0.534(3) 1 d D U P D 1
H4A_3 H 1.075021 0.456473 0.675059 0.133 Uiso 0.534(3) 1 calc R U P D 1
H4AB_3 H 1.026464 0.381743 0.685511 0.133 Uiso 0.534(3) 1 calc R U P D 1
C5_3 C 0.9189(8) 0.4653(8) 0.6528(4) 0.119(3) Uani 0.534(3) 1 d D U P D 1
H5A_3 H 0.968712 0.451614 0.624671 0.143 Uiso 0.534(3) 1 calc R U P D 1
H5AB_3 H 0.896606 0.514361 0.645165 0.143 Uiso 0.534(3) 1 calc R U P D 1
C6_3 C 0.8493(7) 0.4107(7) 0.6553(4) 0.115(3) Uani 0.534(3) 1 d D U P D 1
H6A_3 H 0.831767 0.413037 0.624180 0.138 Uiso 0.534(3) 1 calc R U P D 1
H6AB_3 H 0.871448 0.360299 0.659917 0.138 Uiso 0.534(3) 1 calc R U P D 1
C7_3 C 0.7127(7) 0.3794(6) 0.7084(4) 0.095(3) Uani 0.534(3) 1 d D U P D 1
H7A_3 H 0.716389 0.350706 0.678428 0.114 Uiso 0.534(3) 1 calc R U P D 1
H7AB_3 H 0.656525 0.406780 0.717048 0.114 Uiso 0.534(3) 1 calc R U P D 1
C8_3 C 0.7159(10) 0.3266(6) 0.7506(4) 0.115(3) Uani 0.534(3) 1 d D U P D 1
H8A_3 H 0.664885 0.296905 0.757784 0.138 Uiso 0.534(3) 1 calc R U P D 1
H8AB_3 H 0.766924 0.292776 0.739479 0.138 Uiso 0.534(3) 1 calc R U P D 1
C9_3 C 0.7261(11) 0.3078(6) 0.8328(4) 0.107(3) Uani 0.534(3) 1 d D U P D 1
H9A_3 H 0.776289 0.273719 0.819876 0.128 Uiso 0.534(3) 1 calc R U P D 1
H9AB_3 H 0.674486 0.278869 0.842375 0.128 Uiso 0.534(3) 1 calc R U P D 1
C10_3 C 0.7362(7) 0.3466(7) 0.8786(4) 0.117(3) Uani 0.534(3) 1 d D U P D 1
H10A_3 H 0.686447 0.380885 0.892134 0.140 Uiso 0.534(3) 1 calc R U P D 1
H10B_3 H 0.741010 0.310551 0.904842 0.140 Uiso 0.534(3) 1 calc R U P D 1
O1_3 O 0.8137(4) 0.3859(4) 0.8616(3) 0.097(2) Uani 0.534(3) 1 d D U P D 1
O2_3 O 0.9643(5) 0.4034(5) 0.7848(3) 0.109(2) Uani 0.534(3) 1 d D U P D 1
O3_3 O 0.9484(4) 0.4708(4) 0.6956(3) 0.0921(19) Uani 0.534(3) 1 d D U P D 1
O4_3 O 0.7778(4) 0.4304(4) 0.6965(3) 0.0922(18) Uani 0.534(3) 1 d D U P D 1
O5_3 O 0.7188(5) 0.3598(4) 0.7948(3) 0.103(2) Uani 0.534(3) 1 d D U P D 1
C1_4 C -0.1308(6) 0.1132(6) 0.7419(4) 0.148(3) Uani 0.720(4) 1 d D U P E 1
H1A_4 H -0.154759 0.074414 0.726687 0.178 Uiso 0.720(4) 1 calc R U P E 1
H1AB_4 H -0.177090 0.149603 0.757256 0.178 Uiso 0.720(4) 1 calc R U P E 1
C2_4 C -0.0852(7) 0.0807(6) 0.7802(4) 0.155(3) Uani 0.720(4) 1 d D U P E 1
H2A_4 H -0.051050 0.118958 0.788474 0.186 Uiso 0.720(4) 1 calc R U P E 1
H2AB_4 H -0.129300 0.068208 0.810882 0.186 Uiso 0.720(4) 1 calc R U P E 1
C3_4 C -0.0735(7) -0.0511(6) 0.7631(4) 0.147(3) Uani 0.720(4) 1 d D U P E 1
H3A_4 H -0.130113 -0.038322 0.757590 0.176 Uiso 0.720(4) 1 calc R U P E 1
H3AB_4 H -0.082740 -0.076942 0.795512 0.176 Uiso 0.720(4) 1 calc R U P E 1
C4_4 C -0.0206(7) -0.1021(5) 0.7214(3) 0.139(3) Uani 0.720(4) 1 d D U P E 1
H4A_4 H 0.038438 -0.111558 0.724055 0.167 Uiso 0.720(4) 1 calc R U P E 1
H4AB_4 H -0.047713 -0.149314 0.722335 0.167 Uiso 0.720(4) 1 calc R U P E 1
C5_4 C 0.0247(7) -0.1016(5) 0.6330(3) 0.121(3) Uani 0.720(4) 1 d D U P E 1
H5A_4 H -0.003512 -0.147545 0.631516 0.146 Uiso 0.720(4) 1 calc R U P E 1
H5AB_4 H 0.084266 -0.113481 0.634094 0.146 Uiso 0.720(4) 1 calc R U P E 1
C6_4 C 0.0223(5) -0.0503(5) 0.5881(3) 0.110(2) Uani 0.720(4) 1 d D U P E 1
H6A_4 H 0.032705 -0.078221 0.557103 0.132 Uiso 0.720(4) 1 calc R U P E 1
H6AB_4 H -0.033104 -0.021870 0.593913 0.132 Uiso 0.720(4) 1 calc R U P E 1
C7_4 C 0.0979(8) 0.0501(5) 0.5494(4) 0.137(3) Uani 0.720(4) 1 d D U P E 1
H7A_4 H 0.091228 0.026903 0.519315 0.164 Uiso 0.720(4) 1 calc R U P E 1
H7AB_4 H 0.155848 0.069194 0.541022 0.164 Uiso 0.720(4) 1 calc R U P E 1
C8_4 C 0.0312(6) 0.1151(5) 0.5632(3) 0.125(3) Uani 0.720(4) 1 d D U P E 1
H8A_4 H 0.037254 0.149513 0.534673 0.150 Uiso 0.720(4) 1 calc R U P E 1
H8AB_4 H -0.027364 0.097353 0.572236 0.150 Uiso 0.720(4) 1 calc R U P E 1
C9_4 C -0.0221(6) 0.2026(5) 0.6243(4) 0.141(3) Uani 0.720(4) 1 d D U P E 1
H9A_4 H -0.045320 0.222364 0.597133 0.169 Uiso 0.720(4) 1 calc R U P E 1
H9AB_4 H -0.000249 0.243830 0.638421 0.169 Uiso 0.720(4) 1 calc R U P E 1
C10_4 C -0.0932(6) 0.1697(5) 0.6640(4) 0.137(3) Uani 0.720(4) 1 d D U P E 1
H10A_4 H -0.141758 0.206050 0.674696 0.165 Uiso 0.720(4) 1 calc R U P E 1
H10B_4 H -0.113705 0.126792 0.650835 0.165 Uiso 0.720(4) 1 calc R U P E 1
O1_4 O -0.0611(4) 0.1477(4) 0.7053(3) 0.134(2) Uani 0.720(4) 1 d D U P E 1
O2_4 O -0.0289(4) 0.0158(5) 0.7641(2) 0.145(3) Uani 0.720(4) 1 d D U P E 1
O3_4 O -0.0215(3) -0.0590(2) 0.67466(19) 0.0909(15) Uani 0.720(4) 1 d D U P E 1
O4_4 O 0.0920(3) -0.0032(4) 0.5864(2) 0.1024(17) Uani 0.720(4) 1 d D U P E 1
O5_4 O 0.0468(4) 0.1510(3) 0.6045(2) 0.1156(19) Uani 0.720(4) 1 d D U P E 1
C1_5 C 0.9185(15) 0.6872(14) 0.7775(7) 0.094(3) Uani 0.202(2) 1 d D U P D 2
H1A_5 H 0.916960 0.741356 0.776344 0.113 Uiso 0.202(2) 1 calc R U P D 2
H1AB_5 H 0.975965 0.668978 0.757993 0.113 Uiso 0.202(2) 1 calc R U P D 2
C2_5 C 0.9029(18) 0.6604(10) 0.8319(7) 0.079(4) Uani 0.202(2) 1 d D U P D 2
H2A_5 H 0.953983 0.669698 0.842996 0.095 Uiso 0.202(2) 1 calc R U P D 2
H2AB_5 H 0.854200 0.690117 0.852664 0.095 Uiso 0.202(2) 1 calc R U P D 2
C3_5 C 0.8622(12) 0.5607(15) 0.8925(6) 0.078(4) Uani 0.202(2) 1 d D U P D 2
H3A_5 H 0.888383 0.592980 0.911273 0.094 Uiso 0.202(2) 1 calc R U P D 2
H3AB_5 H 0.886279 0.510317 0.895046 0.094 Uiso 0.202(2) 1 calc R U P D 2
C4_5 C 0.7642(11) 0.5624(15) 0.9168(8) 0.084(4) Uani 0.202(2) 1 d D U P D 2
H4A_5 H 0.753001 0.540764 0.950521 0.101 Uiso 0.202(2) 1 calc R U P D 2
H4AB_5 H 0.741391 0.613869 0.919841 0.101 Uiso 0.202(2) 1 calc R U P D 2
C5_5 C 0.6418(12) 0.5707(13) 0.8997(8) 0.079(3) Uani 0.202(2) 1 d D U P D 2
H5A_5 H 0.658543 0.622113 0.896003 0.094 Uiso 0.202(2) 1 calc R U P D 2
H5AB_5 H 0.610438 0.562731 0.934912 0.094 Uiso 0.202(2) 1 calc R U P D 2
C6_5 C 0.5807(12) 0.5599(17) 0.8675(5) 0.083(3) Uani 0.202(2) 1 d D U P D 2
H6A_5 H 0.543229 0.519641 0.881935 0.100 Uiso 0.202(2) 1 calc R U P D 2
H6AB_5 H 0.543911 0.604986 0.868146 0.100 Uiso 0.202(2) 1 calc R U P D 2
C7_5 C 0.594748 0.593997 0.784468 0.066(3) Uani 0.202(2) 1 d D U P D 2
H7A_5 H 0.601556 0.644591 0.793690 0.079 Uiso 0.202(2) 1 calc R U P D 2
H7AB_5 H 0.533129 0.588047 0.788650 0.079 Uiso 0.202(2) 1 calc R U P D 2
C8_5 C 0.6449(8) 0.5817(15) 0.7290(4) 0.071(4) Uani 0.202(2) 1 d D U P D 2
H8A_5 H 0.630097 0.534201 0.718482 0.085 Uiso 0.202(2) 1 calc R U P D 2
H8AB_5 H 0.626062 0.620493 0.708427 0.085 Uiso 0.202(2) 1 calc R U P D 2
C9_5 C 0.7711(17) 0.6497(14) 0.6967(13) 0.084(4) Uani 0.202(2) 1 d D U P D 2
H9A_5 H 0.731220 0.691009 0.711520 0.101 Uiso 0.202(2) 1 calc R U P D 2
H9AB_5 H 0.774924 0.649012 0.660879 0.101 Uiso 0.202(2) 1 calc R U P D 2
C10_5 C 0.8610(15) 0.6619(18) 0.7034(6) 0.095(3) Uani 0.202(2) 1 d D U P D 2
H10A_5 H 0.902140 0.622248 0.687074 0.113 Uiso 0.202(2) 1 calc R U P D 2
H10B_5 H 0.881547 0.709006 0.687886 0.113 Uiso 0.202(2) 1 calc R U P D 2
O1_5 O 0.8554(10) 0.6623(9) 0.7560(6) 0.094(3) Uani 0.202(2) 1 d D U P D 2
O2_5 O 0.8850(9) 0.5837(8) 0.8409(5) 0.076(3) Uani 0.202(2) 1 d D U P D 2
O3_5 O 0.7198(8) 0.5224(8) 0.8880(5) 0.079(3) Uani 0.202(2) 1 d D U P D 2
O4_5 O 0.6248(8) 0.5431(7) 0.8170(4) 0.074(3) Uani 0.202(2) 1 d D U P D 2
O5_5 O 0.7374(8) 0.5820(8) 0.7196(5) 0.075(3) Uani 0.202(2) 1 d D U P D 2
C1_6 C 0.9993(8) 0.4083(9) 0.6830(5) 0.122(4) Uani 0.466(3) 1 d D U P D 2
H1A_6 H 1.007727 0.356037 0.691452 0.146 Uiso 0.466(3) 1 calc R U P D 2
H1AB_6 H 1.054155 0.425350 0.661882 0.146 Uiso 0.466(3) 1 calc R U P D 2
C2_6 C 0.9299(7) 0.4180(8) 0.6555(4) 0.105(3) Uani 0.466(3) 1 d D U P D 2
H2A_6 H 0.915939 0.470636 0.651146 0.126 Uiso 0.466(3) 1 calc R U P D 2
H2AB_6 H 0.950681 0.395878 0.622231 0.126 Uiso 0.466(3) 1 calc R U P D 2
C3_6 C 0.7772(6) 0.3899(7) 0.6696(4) 0.089(3) Uani 0.466(3) 1 d D U P D 2
H3A_6 H 0.784987 0.367758 0.636799 0.107 Uiso 0.466(3) 1 calc R U P D 2
H3AB_6 H 0.758949 0.442160 0.667563 0.107 Uiso 0.466(3) 1 calc R U P D 2
C4_6 C 0.7094(9) 0.3497(6) 0.7097(4) 0.087(3) Uani 0.466(3) 1 d D U P D 2
H4A_6 H 0.657106 0.345171 0.698753 0.105 Uiso 0.466(3) 1 calc R U P D 2
H4AB_6 H 0.731942 0.300112 0.716062 0.105 Uiso 0.466(3) 1 calc R U P D 2
C5_6 C 0.6397(6) 0.3520(6) 0.7938(4) 0.092(3) Uani 0.466(3) 1 d D U P D 2
H5A_6 H 0.604911 0.318767 0.781245 0.110 Uiso 0.466(3) 1 calc R U P D 2
H5AB_6 H 0.600347 0.386001 0.817354 0.110 Uiso 0.466(3) 1 calc R U P D 2
C6_6 C 0.6966(10) 0.3074(6) 0.8206(6) 0.100(3) Uani 0.466(3) 1 d D U P D 2
H6A_6 H 0.660821 0.276872 0.847073 0.119 Uiso 0.466(3) 1 calc R U P D 2
H6AB_6 H 0.737361 0.274586 0.796899 0.119 Uiso 0.466(3) 1 calc R U P D 2
C7_6 C 0.8050(8) 0.3153(7) 0.8617(5) 0.115(3) Uani 0.466(3) 1 d D U P D 2
H7A_6 H 0.833855 0.276915 0.837916 0.138 Uiso 0.466(3) 1 calc R U P D 2
H7AB_6 H 0.774407 0.290546 0.892814 0.138 Uiso 0.466(3) 1 calc R U P D 2
C8_6 C 0.8752(9) 0.3621(8) 0.8730(4) 0.109(4) Uani 0.466(3) 1 d D U P D 2
H8A_6 H 0.849001 0.396572 0.900158 0.131 Uiso 0.466(3) 1 calc R U P D 2
H8AB_6 H 0.918825 0.329996 0.882897 0.131 Uiso 0.466(3) 1 calc R U P D 2
C9_6 C 0.9925(7) 0.3716(8) 0.7977(6) 0.116(4) Uani 0.466(3) 1 d D U P D 2
H9A_6 H 0.984448 0.327529 0.780262 0.140 Uiso 0.466(3) 1 calc R U P D 2
H9AB_6 H 1.033887 0.359279 0.817210 0.140 Uiso 0.466(3) 1 calc R U P D 2
C10_6 C 1.0217(8) 0.4354(11) 0.7612(5) 0.099(3) Uani 0.466(3) 1 d D U P D 2
H10A_6 H 1.020620 0.480018 0.780552 0.119 Uiso 0.466(3) 1 calc R U P D 2
H10B_6 H 1.081671 0.424414 0.742059 0.119 Uiso 0.466(3) 1 calc R U P D 2
O1_6 O 0.9719(5) 0.4506(5) 0.7275(3) 0.113(2) Uani 0.466(3) 1 d D U P D 2
O2_6 O 0.8554(5) 0.3830(5) 0.6837(3) 0.100(2) Uani 0.466(3) 1 d D U P D 2
O3_6 O 0.6907(5) 0.3926(4) 0.7536(3) 0.089(2) Uani 0.466(3) 1 d D U P D 2
O4_6 O 0.7426(5) 0.3559(5) 0.8418(3) 0.104(2) Uani 0.466(3) 1 d D U P D 2
O5_6 O 0.9130(5) 0.4013(5) 0.8284(3) 0.121(3) Uani 0.466(3) 1 d D U P D 2
C1_7 C -0.1121(12) 0.1824(16) 0.7124(9) 0.156(5) Uani 0.280(4) 1 d D U P E 2
H1A_7 H -0.154521 0.168440 0.695343 0.188 Uiso 0.280(4) 1 calc R U P E 2
H1AB_7 H -0.124070 0.234428 0.721724 0.188 Uiso 0.280(4) 1 calc R U P E 2
C2_7 C -0.1186(17) 0.1342(11) 0.7591(8) 0.157(5) Uani 0.280(4) 1 d D U P E 2
H2A_7 H -0.107613 0.165510 0.784639 0.188 Uiso 0.280(4) 1 calc R U P E 2
H2AB_7 H -0.178822 0.120612 0.771384 0.188 Uiso 0.280(4) 1 calc R U P E 2
C3_7 C -0.1065(13) 0.0009(10) 0.7766(10) 0.145(5) Uani 0.280(4) 1 d D U P E 2
H3A_7 H -0.155850 -0.007097 0.763537 0.174 Uiso 0.280(4) 1 calc R U P E 2
H3AB_7 H -0.125211 -0.000388 0.813331 0.174 Uiso 0.280(4) 1 calc R U P E 2
C4_7 C -0.0291(15) -0.0567(11) 0.7554(4) 0.152(5) Uani 0.280(4) 1 d D U P E 2
H4A_7 H 0.026218 -0.036775 0.755177 0.182 Uiso 0.280(4) 1 calc R U P E 2
H4AB_7 H -0.036213 -0.102917 0.774859 0.182 Uiso 0.280(4) 1 calc R U P E 2
C5_7 C 0.0215(13) -0.1234(9) 0.6765(6) 0.116(4) Uani 0.280(4) 1 d D U P E 2
H5A_7 H 0.002109 -0.172957 0.687217 0.139 Uiso 0.280(4) 1 calc R U P E 2
H5AB_7 H 0.081112 -0.120088 0.678143 0.139 Uiso 0.280(4) 1 calc R U P E 2
C6_7 C 0.0123(17) -0.1034(13) 0.6231(7) 0.114(4) Uani 0.280(4) 1 d D U P E 2
H6A_7 H 0.027336 -0.146240 0.601057 0.137 Uiso 0.280(4) 1 calc R U P E 2
H6AB_7 H -0.046519 -0.084586 0.624408 0.137 Uiso 0.280(4) 1 calc R U P E 2
C7_7 C 0.0521(16) -0.0107(10) 0.5646(6) 0.135(5) Uani 0.280(4) 1 d D U P E 2
H7A_7 H -0.010939 -0.004114 0.572506 0.162 Uiso 0.280(4) 1 calc R U P E 2
H7AB_7 H 0.070820 -0.044093 0.536100 0.162 Uiso 0.280(4) 1 calc R U P E 2
C8_7 C 0.090(2) 0.0650(11) 0.5474(6) 0.131(5) Uani 0.280(4) 1 d D U P E 2
H8A_7 H 0.152619 0.060093 0.533044 0.157 Uiso 0.280(4) 1 calc R U P E 2
H8AB_7 H 0.063379 0.088785 0.522697 0.157 Uiso 0.280(4) 1 calc R U P E 2
C9_7 C -0.0088(15) 0.1505(14) 0.5945(9) 0.137(5) Uani 0.280(4) 1 d D U P E 2
H9A_7 H -0.061278 0.123012 0.606357 0.165 Uiso 0.280(4) 1 calc R U P E 2
H9AB_7 H -0.006651 0.173086 0.561685 0.165 Uiso 0.280(4) 1 calc R U P E 2
C10_7 C -0.0010(17) 0.2077(9) 0.6327(7) 0.138(5) Uani 0.280(4) 1 d D U P E 2
H10A_7 H 0.058666 0.222501 0.625760 0.166 Uiso 0.280(4) 1 calc R U P E 2
H10B_7 H -0.038637 0.251716 0.631424 0.166 Uiso 0.280(4) 1 calc R U P E 2
O1_7 O -0.0269(11) 0.1720(8) 0.6800(6) 0.131(4) Uani 0.280(4) 1 d D U P E 2
O2_7 O -0.0664(13) 0.0686(9) 0.7576(6) 0.150(5) Uani 0.280(4) 1 d D U P E 2
O3_7 O -0.034898 -0.067256 0.705773 0.149 Uani 0.2804 1 d D U P E 2
O4_7 O 0.0731(12) -0.0471(8) 0.6067(5) 0.137(4) Uani 0.280(4) 1 d D U P E 2
O5_7 O 0.0674(10) 0.1053(9) 0.5935(5) 0.125(4) Uani 0.280(4) 1 d D U P E 2
C1_8 C 0.1833(13) 0.1243(10) 0.7901(8) 0.088(4) Uani 0.229(3) 1 d D U P E 2
H1A_8 H 0.237072 0.118234 0.763211 0.106 Uiso 0.229(3) 1 calc R U P E 2
H1AB_8 H 0.195418 0.133058 0.822065 0.106 Uiso 0.229(3) 1 calc R U P E 2
C2_8 C 0.1173(17) 0.1826(10) 0.7774(6) 0.122(5) Uani 0.229(3) 1 d D U P E 2
H2A_8 H 0.058716 0.165309 0.790142 0.146 Uiso 0.229(3) 1 calc R U P E 2
H2AB_8 H 0.119827 0.229265 0.793666 0.146 Uiso 0.229(3) 1 calc R U P E 2
C3_8 C 0.2230(12) 0.2158(13) 0.7036(7) 0.098(4) Uani 0.229(3) 1 d D U P E 2
H3A_8 H 0.254291 0.202665 0.728526 0.117 Uiso 0.229(3) 1 calc R U P E 2
H3AB_8 H 0.220101 0.269835 0.701023 0.117 Uiso 0.229(3) 1 calc R U P E 2
C4_8 C 0.2799(9) 0.1877(7) 0.6534(5) 0.064(3) Uani 0.229(3) 1 d D U P E 2
H4A_8 H 0.295768 0.229824 0.630400 0.077 Uiso 0.229(3) 1 calc R U P E 2
H4AB_8 H 0.333271 0.164079 0.658347 0.077 Uiso 0.229(3) 1 calc R U P E 2
C5_8 C 0.3104(12) 0.0849(10) 0.6106(8) 0.106(5) Uani 0.229(3) 1 d D U P E 2
H5A_8 H 0.340248 0.073069 0.636417 0.127 Uiso 0.229(3) 1 calc R U P E 2
H5B_8 H 0.351042 0.109313 0.582721 0.127 Uiso 0.229(3) 1 calc R U P E 2
C6_8 C 0.2863(16) 0.0125(10) 0.5918(6) 0.109(4) Uani 0.229(3) 1 d D U P E 2
H6A_8 H 0.253415 0.022934 0.567243 0.130 Uiso 0.229(3) 1 calc R U P E 2
H6B_8 H 0.338679 -0.017478 0.575688 0.130 Uiso 0.229(3) 1 calc R U P E 2
C7_8 C 0.2875(13) -0.0739(10) 0.6574(6) 0.105(4) Uani 0.229(3) 1 d D U P E 2
H7A_8 H 0.333607 -0.046294 0.664005 0.126 Uiso 0.229(3) 1 calc R U P E 2
H7AB_8 H 0.314357 -0.114480 0.634921 0.126 Uiso 0.229(3) 1 calc R U P E 2
C8_8 C 0.2309(19) -0.1061(9) 0.7077(6) 0.111(4) Uani 0.229(3) 1 d D U P E 2
H8A_8 H 0.172068 -0.114610 0.706370 0.133 Uiso 0.229(3) 1 calc R U P E 2
H8AB_8 H 0.257291 -0.151515 0.718382 0.133 Uiso 0.229(3) 1 calc R U P E 2
C9_8 C 0.2038(16) -0.0456(15) 0.7911(3) 0.138(5) Uani 0.229(3) 1 d D U P E 2
H9A_8 H 0.240117 -0.017184 0.805955 0.166 Uiso 0.229(3) 1 calc R U P E 2
H9AB_8 H 0.202424 -0.096309 0.804411 0.166 Uiso 0.229(3) 1 calc R U P E 2
C10_8 C 0.1118(13) -0.0092(8) 0.8010(7) 0.127(5) Uani 0.229(3) 1 d D U P E 2
H10A_8 H 0.081575 -0.027471 0.777974 0.153 Uiso 0.229(3) 1 calc R U P E 2
H10B_8 H 0.077895 -0.018494 0.835546 0.153 Uiso 0.229(3) 1 calc R U P E 2
O1_8 O 0.1265(11) 0.0663(7) 0.7926(5) 0.118(4) Uani 0.229(3) 1 d D U P E 2
O2_8 O 0.1364(10) 0.1943(7) 0.7243(5) 0.120(4) Uani 0.229(3) 1 d D U P E 2
O3_8 O 0.2385(10) 0.1360(7) 0.6309(5) 0.111(4) Uani 0.229(3) 1 d D U P E 2
O4_8 O 0.2356(10) -0.0261(8) 0.6340(5) 0.105(4) Uani 0.229(3) 1 d D U P E 2
O5_8 O 0.233706 -0.044509 0.738095 0.130 Uani 0.2293 1 d D U P E 2
C1_9 C 0.4696(4) 0.3561(4) 0.9433(2) 0.110(2) Uani 1 1 d . U . . .
H1A_9 H 0.468083 0.390580 0.916185 0.166 Uiso 1 1 calc R U . . .
H1B_9 H 0.505673 0.374359 0.962712 0.166 Uiso 1 1 calc R U . . .
H1C_9 H 0.411537 0.351174 0.964770 0.166 Uiso 1 1 calc R U . . .
O1_9 O 0.5041(3) 0.2863(2) 0.92336(13) 0.1021(12) Uani 1 1 d . U . . .
C2_9 C 0.5090(4) 0.2337(3) 0.9619(2) 0.1024(18) Uani 1 1 d . U . . .
H2A_9 H 0.450843 0.218754 0.979406 0.123 Uiso 1 1 calc R U . . .
H2AB_9 H 0.533348 0.256190 0.986292 0.123 Uiso 1 1 calc R U . . .
O2_9 O 0.6521(3) 0.1840(2) 0.92964(15) 0.0937(10) Uani 1 1 d . U . . .
C3_9 C 0.5635(4) 0.1683(3) 0.9403(2) 0.0918(16) Uani 1 1 d . U . . .
H3A_9 H 0.551341 0.126594 0.963921 0.110 Uiso 1 1 calc R U . . .
H3AB_9 H 0.550219 0.154659 0.909403 0.110 Uiso 1 1 calc R U . . .
C4_9 C 0.7043(5) 0.1254(3) 0.9016(3) 0.117(2) Uani 1 1 d . U . . .
H4A_9 H 0.688707 0.119874 0.870617 0.175 Uiso 1 1 calc R U . . .
H4B_9 H 0.695182 0.079851 0.921019 0.175 Uiso 1 1 calc R U . . .
H4C_9 H 0.764636 0.136730 0.894089 0.175 Uiso 1 1 calc R U . . .
C1_10 C 0.9311(10) 0.1350(6) 0.9422(5) 0.278(7) Uani 1 1 d D U . . .
H1A_10 H 0.963396 0.166686 0.915794 0.417 Uiso 1 1 calc R U . . .
H1B_10 H 0.959788 0.130050 0.968757 0.417 Uiso 1 1 calc R U . . .
H1C_10 H 0.873153 0.156668 0.955565 0.417 Uiso 1 1 calc R U . . .
O1_10 O 0.9268(8) 0.0626(6) 0.9222(4) 0.258(4) Uani 1 1 d D U . . .
C2_10 C 0.9724(7) 0.0192(6) 0.9344(5) 0.198(5) Uani 1 1 d D U . . .
H2A_10 H 0.957991 0.016300 0.970989 0.237 Uiso 1 1 calc R U . . .
H2B_10 H 1.032234 0.033713 0.921828 0.237 Uiso 1 1 calc R U . . .
O2_10 O 1.0367(8) -0.0977(5) 0.9107(4) 0.299(5) Uani 1 1 d D U . . .
C3_10 C 0.9635(8) -0.0584(7) 0.9131(5) 0.219(4) Uani 1 1 d D U . . .
H3A_10 H 0.914377 -0.082963 0.935102 0.262 Uiso 1 1 calc R U . . .
H3AB_10 H 0.954235 -0.052744 0.879671 0.262 Uiso 1 1 calc R U . . .
C4_10 C 1.0303(12) -0.1725(6) 0.8937(6) 0.354(9) Uani 1 1 d D U . . .
H4A_10 H 1.007361 -0.169534 0.864826 0.531 Uiso 1 1 calc R U . . .
H4B_10 H 0.992130 -0.199900 0.920457 0.531 Uiso 1 1 calc R U . . .
H4C_10 H 1.087145 -0.197500 0.884633 0.531 Uiso 1 1 calc R U . . .
C1_11 C 0.9073(6) 0.6330(8) 0.7076(4) 0.094(3) Uani 0.422(3) 1 d D U P D 3
H1A_11 H 0.923832 0.665226 0.677965 0.113 Uiso 0.422(3) 1 calc R U P D 3
H1AB_11 H 0.941242 0.585894 0.701387 0.113 Uiso 0.422(3) 1 calc R U P D 3
C2_11 C 0.9151(9) 0.6705(6) 0.7553(4) 0.089(3) Uani 0.422(3) 1 d D U P D 3
H2A_11 H 0.968197 0.697504 0.747595 0.107 Uiso 0.422(3) 1 calc R U P D 3
H2AB_11 H 0.865966 0.705938 0.767410 0.107 Uiso 0.422(3) 1 calc R U P D 3
C3_11 C 0.8760(9) 0.6487(6) 0.8412(4) 0.069(2) Uani 0.422(3) 1 d D U P D 3
H3A_11 H 0.818841 0.670803 0.841700 0.083 Uiso 0.422(3) 1 calc R U P D 3
H3AB_11 H 0.911318 0.687079 0.848114 0.083 Uiso 0.422(3) 1 calc R U P D 3
C4_11 C 0.8685(7) 0.5852(7) 0.8796(5) 0.076(3) Uani 0.422(3) 1 d D U P D 3
H4A_11 H 0.922478 0.554557 0.871328 0.091 Uiso 0.422(3) 1 calc R U P D 3
H4AB_11 H 0.861094 0.605948 0.912810 0.091 Uiso 0.422(3) 1 calc R U P D 3
C5_11 C 0.7223(7) 0.5753(9) 0.9149(5) 0.073(3) Uani 0.422(3) 1 d D U P D 3
H5A_11 H 0.721307 0.627881 0.905828 0.087 Uiso 0.422(3) 1 calc R U P D 3
H5AB_11 H 0.728596 0.571451 0.948960 0.087 Uiso 0.422(3) 1 calc R U P D 3
C6_11 C 0.6342(7) 0.5465(9) 0.9159(4) 0.089(3) Uani 0.422(3) 1 d D U P D 3
H6A_11 H 0.621072 0.505625 0.940216 0.107 Uiso 0.422(3) 1 calc R U P D 3
H6AB_11 H 0.589263 0.586012 0.926704 0.107 Uiso 0.422(3) 1 calc R U P D 3
C7_11 C 0.5812(7) 0.5815(6) 0.8540(4) 0.077(3) Uani 0.422(3) 1 d D U P D 3
H7A_11 H 0.602280 0.628708 0.860691 0.092 Uiso 0.422(3) 1 calc R U P D 3
H7AB_11 H 0.521604 0.578764 0.874858 0.092 Uiso 0.422(3) 1 calc R U P D 3
C8_11 C 0.5814(7) 0.5804(9) 0.7990(4) 0.073(3) Uani 0.422(3) 1 d D U P D 3
H8A_11 H 0.569854 0.531055 0.789676 0.088 Uiso 0.422(3) 1 calc R U P D 3
H8AB_11 H 0.537549 0.615999 0.792420 0.088 Uiso 0.422(3) 1 calc R U P D 3
C9_11 C 0.6801(11) 0.5969(10) 0.7186(4) 0.076(3) Uani 0.422(3) 1 d D U P D 3
H9A_11 H 0.628656 0.609925 0.707131 0.092 Uiso 0.422(3) 1 calc R U P D 3
H9AB_11 H 0.708783 0.550520 0.703805 0.092 Uiso 0.422(3) 1 calc R U P D 3
C10_11 C 0.7407(7) 0.6598(6) 0.7138(5) 0.078(3) Uani 0.422(3) 1 d D U P D 3
H10A_11 H 0.753781 0.682326 0.680276 0.094 Uiso 0.422(3) 1 calc R U P D 3
H10B_11 H 0.716037 0.697927 0.738749 0.094 Uiso 0.422(3) 1 calc R U P D 3
O1_11 O 0.8158(5) 0.6228(6) 0.7231(4) 0.096(3) Uani 0.422(3) 1 d D U P D 3
O2_11 O 0.9167(7) 0.6152(7) 0.7936(4) 0.081(2) Uani 0.422(3) 1 d D U P D 3
O3_11 O 0.7987(4) 0.5397(4) 0.8816(3) 0.0765(18) Uani 0.422(3) 1 d D U P D 3
O4_11 O 0.6335(6) 0.5220(6) 0.8685(3) 0.067(2) Uani 0.422(3) 1 d D U P D 3
O5_11 O 0.6654(5) 0.6000(5) 0.7721(3) 0.0691(17) Uani 0.422(3) 1 d D U P D 3


_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
C1 O1 1.256(4) . ?
C1 C2 1.457(4) . ?
C1 C6 1.480(4) . ?
C1 K1 3.486(3) . ?
C2 O2 1.260(4) . ?
C2 C3 1.462(4) . ?
C2 K1 3.458(3) . ?
C3 C4 1.391(5) . ?
C3 C16 1.404(5) . ?
C4 C13 1.428(5) . ?
C4 C5 1.438(5) . ?
C5 C6 1.409(5) . ?
C5 C10 1.409(5) . ?
C6 C7 1.393(5) . ?
C7 C8 1.409(5) . ?
C7 HW7 0.9300 . ?
C8 C9 1.379(6) . ?
C8 C17 1.524(6) . ?
C9 C10 1.369(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.482(6) . ?
C11 O3 1.219(4) . ?
C11 C12 1.515(7) . ?
C12 O4 1.223(5) . ?
C12 C13 1.451(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.383(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(5) . ?
C15 C21 1.519(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.470(7) . ?
C17 C19 1.500(7) . ?
C17 C132 1.562(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C21 C22 1.493(11) . ?
C21 C23A 1.511(10) . ?
C21 C23 1.511(11) . ?
C21 C24A 1.524(11) . ?
C21 C22A 1.537(11) . ?
C21 C24 1.547(10) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C22A H22D 0.9600 . ?
C22A H22E 0.9600 . ?
C22A H22F 0.9600 . ?
C23A H23D 0.9600 . ?
C23A H23E 0.9600 . ?
C23A H23F 0.9600 . ?
C24A H24D 0.9600 . ?
C24A H24E 0.9600 . ?
C24A H24F 0.9600 . ?
C26 O5 1.260(3) . ?
C26 C31 1.456(4) . ?
C26 C27 1.458(4) . ?
C26 K2 3.498(3) . ?
C27 O6 1.252(4) . ?
C27 C28 1.473(4) . ?
C27 K2 3.532(3) . ?
C28 C41 1.401(4) . ?
C28 C29 1.409(4) . ?
C29 C38 1.402(4) . ?
C29 C30 1.453(4) . ?
C30 C31 1.401(4) . ?
C30 C35 1.412(4) . ?
C31 C32 1.402(4) . ?
C32 C33 1.389(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.381(5) . ?
C33 C42 1.535(5) . ?
C34 C35 1.389(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.467(5) . ?
C36 O7 1.222(4) . ?
C36 C37 1.535(5) . ?
C37 O8 1.214(4) . ?
C37 C38 1.466(5) . ?
C38 C39 1.392(5) . ?
C39 C40 1.395(5) . ?
C39 H39 0.9300 . ?
C40 C41 1.390(4) . ?
C40 C46 1.534(5) . ?
C41 H41 0.9300 . ?
C42 C44A 1.499(12) . ?
C42 C43 1.501(9) . ?
C42 C44 1.510(9) . ?
C42 C45A 1.552(13) . ?
C42 C45 1.558(8) . ?
C42 C43A 1.559(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C43A H43D 0.9600 . ?
C43A H43E 0.9600 . ?
C43A H43F 0.9600 . ?
C44A H44D 0.9600 . ?
C44A H44E 0.9600 . ?
C44A H44F 0.9600 . ?
C45A H45D 0.9600 . ?
C45A H45E 0.9600 . ?
C45A H45F 0.9600 . ?
C46 C48 1.518(6) . ?
C46 C49 1.530(6) . ?
C46 C47 1.533(6) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 O9 1.255(4) . ?
C50 C51 1.464(4) . ?
C50 C55 1.479(4) . ?
C50 K1 3.466(3) . ?
C51 O10 1.256(3) . ?
C51 C52 1.460(4) . ?
C51 K1 3.448(3) . ?
C52 C65 1.395(4) . ?
C52 C53 1.415(4) . ?
C53 C62 1.402(4) . ?
C53 C54 1.449(4) . ?
C54 C55 1.402(4) . ?
C54 C59 1.412(4) . ?
C55 C56 1.401(4) . ?
C56 C57 1.375(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.395(5) . ?
C57 C66 1.536(5) . ?
C58 C59 1.389(4) . ?
C58 H58 0.9300 . ?
C59 C60 1.458(5) . ?
C60 O11 1.218(4) . ?
C60 C61 1.534(5) . ?
C61 O12 1.220(4) . ?
C61 C62 1.464(5) . ?
C62 C63 1.394(5) . ?
C63 C64 1.393(5) . ?
C63 H63 0.9300 . ?
C64 C65 1.384(5) . ?
C64 C70 1.534(5) . ?
C65 H65 0.9300 . ?
C66 C69 1.488(9) . ?
C66 C67 1.510(9) . ?
C66 C69A 1.511(11) . ?
C66 C68A 1.515(11) . ?
C66 C67A 1.524(12) . ?
C66 C68 1.547(9) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C67A H67D 0.9600 . ?
C67A H67E 0.9600 . ?
C67A H67F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C70 C72 1.517(6) . ?
C70 C71 1.526(6) . ?
C70 C73 1.531(6) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 O13 1.256(3) . ?
C74 C75 1.461(4) . ?
C74 C79 1.468(4) . ?
C74 K2 3.516(3) . ?
C75 O14 1.255(4) . ?
C75 C76 1.469(4) . ?
C75 K2 3.474(3) . ?
C76 C89 1.397(4) . ?
C76 C77 1.406(4) . ?
C77 C86 1.410(4) . ?
C77 C78 1.444(4) . ?
C78 C83 1.402(4) . ?
C78 C79 1.410(4) . ?
C79 C80 1.395(5) . ?
C80 C81 1.374(5) . ?
C80 H80 0.9300 . ?
C81 C82 1.395(5) . ?
C81 C90 1.530(5) . ?
C82 C83 1.389(5) . ?
C82 H82 0.9300 . ?
C83 C84 1.460(5) . ?
C84 O15 1.220(4) . ?
C84 C85 1.537(5) . ?
C85 O16 1.213(4) . ?
C85 C86 1.471(5) . ?
C86 C87 1.382(5) . ?
C87 C88 1.400(5) . ?
C87 H87 0.9300 . ?
C88 C89 1.387(4) . ?
C88 C94 1.532(5) . ?
C89 H89 0.9300 . ?
C90 C91 1.493(7) . ?
C90 C93 1.516(7) . ?
C90 C92 1.541(7) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C94 C95A 1.499(10) . ?
C94 C97 1.506(10) . ?
C94 C96 1.511(10) . ?
C94 C97A 1.514(10) . ?
C94 C96A 1.536(11) . ?
C94 C95 1.544(10) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97A 0.9600 . ?
C97 H97B 0.9600 . ?
C97 H97C 0.9600 . ?
C95A H95D 0.9600 . ?
C95A H95E 0.9600 . ?
C95A H95F 0.9600 . ?
C96A H96D 0.9600 . ?
C96A H96E 0.9600 . ?
C96A H96F 0.9600 . ?
C97A H97D 0.9600 . ?
C97A H97E 0.9600 . ?
C97A H97F 0.9600 . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
K1 O2 2.670(2) . ?
K1 O13 2.682(2) . ?
K1 O10 2.692(2) . ?
K1 O5 2.739(2) . ?
K1 O9 2.749(2) . ?
K1 O1 2.760(2) . ?
K1 C4_8 3.457(11) . ?
K1 K2 3.5245(11) . ?
K2 O14 2.683(2) . ?
K2 O5 2.704(2) . ?
K2 O13 2.774(2) . ?
K2 O2 2.777(3) . ?
K2 O6 2.812(2) . ?
K2 O10 2.964(2) . ?
K2 O1_9 3.284(4) . ?
K2 C5_6 3.455(9) . ?
K3 O4_8 2.642(14) . ?
K3 O3_8 2.686(13) . ?
K3 O5_7 2.767(14) . ?
K3 O2_4 2.728(7) . ?
K3 O1_7 2.801(14) . ?
K3 O5_2 2.824(4) . ?
K3 O3_2 2.837(4) . ?
K3 O2_8 2.826(15) . ?
K3 O2_2 2.864(4) . ?
K3 O1_4 2.877(6) . ?
K3 O2_7 2.887(17) . ?
K3 O1_2 2.890(5) . ?
K4 O4_1 2.727(8) . ?
K4 O5_5 2.744(12) . ?
K4 O5_3 2.754(6) . ?
K4 O3_1 2.757(12) . ?
K4 O1_6 2.801(8) . ?
K4 O3_11 2.811(7) . ?
K4 O5_6 2.816(8) . ?
K4 O4_3 2.819(7) . ?
K4 O4_5 2.831(12) . ?
K4 O1_11 2.841(10) . ?
K4 O3_5 2.840(13) . ?
K4 O1_3 2.840(6) . ?
C1_1 O1_1 1.418(8) . ?
C1_1 C2_1 1.529(8) . ?
C1_1 H1A_1 0.9700 . ?
C1_1 H1AB_1 0.9700 . ?
C2_1 O2_1 1.410(7) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2AB_1 0.9700 . ?
C3_1 O2_1 1.424(8) . ?
C3_1 C4_1 1.534(8) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3AB_1 0.9700 . ?
C4_1 O3_1 1.374(7) . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4AB_1 0.9700 . ?
C5_1 O3_1 1.401(8) . ?
C5_1 C6_1 1.542(8) . ?
C5_1 H5A_1 0.9700 . ?
C5_1 H5AB_1 0.9700 . ?
C6_1 O4_1 1.425(8) . ?
C6_1 H6A_1 0.9700 . ?
C6_1 H6AB_1 0.9700 . ?
C7_1 O4_1 1.429(8) . ?
C7_1 C8_1 1.514(8) . ?
C7_1 H7A_1 0.9700 . ?
C7_1 H7AB_1 0.9700 . ?
C8_1 O5_1 1.418(8) . ?
C8_1 H8A_1 0.9700 . ?
C8_1 H8AB_1 0.9700 . ?
C9_1 O5_1 1.498(8) . ?
C9_1 C10_1 1.527(8) . ?
C9_1 H9A_1 0.9700 . ?
C9_1 H9AB_1 0.9700 . ?
C10_1 O1_1 1.430(8) . ?
C10_1 H10A_1 0.9700 . ?
C10_1 H10B_1 0.9700 . ?
C1_2 O1_2 1.383(6) . ?
C1_2 C2_2 1.473(7) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1B_2 0.9700 . ?
C2_2 O2_2 1.376(6) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2AB_2 0.9700 . ?
C3_2 O2_2 1.387(6) . ?
C3_2 C4_2 1.437(7) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3AB_2 0.9700 . ?
C4_2 O3_2 1.355(6) . ?
C4_2 H4A_2 0.9700 . ?
C4_2 H4B_2 0.9700 . ?
C5_2 O3_2 1.374(7) . ?
C5_2 C6_2 1.465(7) . ?
C5_2 H5A_2 0.9700 . ?
C5_2 H5AB_2 0.9700 . ?
C6_2 O4_2 1.406(6) . ?
C6_2 H6A_2 0.9700 . ?
C6_2 H6AB_2 0.9700 . ?
C7_2 O4_2 1.408(6) . ?
C7_2 C8_2 1.514(7) . ?
C7_2 H7A_2 0.9700 . ?
C7_2 H7AB_2 0.9700 . ?
C8_2 O5_2 1.419(6) . ?
C8_2 H8A_2 0.9700 . ?
C8_2 H8AB_2 0.9700 . ?
C9_2 O5_2 1.423(6) . ?
C9_2 C10_2 1.515(7) . ?
C9_2 H9A_2 0.9700 . ?
C9_2 H9AB_2 0.9700 . ?
C10_2 O1_2 1.395(6) . ?
C10_2 H10A_2 0.9700 . ?
C10_2 H10B_2 0.9700 . ?
C1_3 O1_3 1.420(7) . ?
C1_3 C2_3 1.518(8) . ?
C1_3 H1A_3 0.9700 . ?
C1_3 H1AB_3 0.9700 . ?
C2_3 O2_3 1.395(7) . ?
C2_3 H2A_3 0.9700 . ?
C2_3 H2AB_3 0.9700 . ?
C3_3 O2_3 1.385(7) . ?
C3_3 C4_3 1.492(8) . ?
C3_3 H3A_3 0.9700 . ?
C3_3 H3AB_3 0.9700 . ?
C4_3 O3_3 1.399(7) . ?
C4_3 H4A_3 0.9700 . ?
C4_3 H4AB_3 0.9700 . ?
C5_3 O3_3 1.389(7) . ?
C5_3 C6_3 1.509(8) . ?
C5_3 H5A_3 0.9700 . ?
C5_3 H5AB_3 0.9700 . ?
C6_3 O4_3 1.406(7) . ?
C6_3 H6A_3 0.9700 . ?
C6_3 H6AB_3 0.9700 . ?
C7_3 O4_3 1.391(7) . ?
C7_3 C8_3 1.486(7) . ?
C7_3 H7A_3 0.9700 . ?
C7_3 H7AB_3 0.9700 . ?
C8_3 O5_3 1.384(7) . ?
C8_3 H8A_3 0.9700 . ?
C8_3 H8AB_3 0.9700 . ?
C9_3 O5_3 1.404(7) . ?
C9_3 C10_3 1.508(8) . ?
C9_3 H9A_3 0.9700 . ?
C9_3 H9AB_3 0.9700 . ?
C10_3 O1_3 1.418(7) . ?
C10_3 H10A_3 0.9700 . ?
C10_3 H10B_3 0.9700 . ?
C1_4 O1_4 1.436(7) . ?
C1_4 C2_4 1.520(7) . ?
C1_4 H1A_4 0.9700 . ?
C1_4 H1AB_4 0.9700 . ?
C2_4 O2_4 1.432(7) . ?
C2_4 H2A_4 0.9700 . ?
C2_4 H2AB_4 0.9700 . ?
C3_4 O2_4 1.435(7) . ?
C3_4 C4_4 1.519(7) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3AB_4 0.9700 . ?
C4_4 O3_4 1.483(6) . ?
C4_4 H4A_4 0.9700 . ?
C4_4 H4AB_4 0.9700 . ?
C5_4 O3_4 1.402(7) . ?
C5_4 C6_4 1.525(7) . ?
C5_4 H5A_4 0.9700 . ?
C5_4 H5AB_4 0.9700 . ?
C6_4 O4_4 1.427(6) . ?
C6_4 H6A_4 0.9700 . ?
C6_4 H6AB_4 0.9700 . ?
C7_4 O4_4 1.364(7) . ?
C7_4 C8_4 1.516(7) . ?
C7_4 H7A_4 0.9700 . ?
C7_4 H7AB_4 0.9700 . ?
C8_4 O5_4 1.409(7) . ?
C8_4 H8A_4 0.9700 . ?
C8_4 H8AB_4 0.9700 . ?
C9_4 O5_4 1.394(7) . ?
C9_4 C10_4 1.480(7) . ?
C9_4 H9A_4 0.9700 . ?
C9_4 H9AB_4 0.9700 . ?
C10_4 O1_4 1.405(7) . ?
C10_4 H10A_4 0.9700 . ?
C10_4 H10B_4 0.9700 . ?
C1_5 O1_5 1.400(8) . ?
C1_5 C2_5 1.515(8) . ?
C1_5 H1A_5 0.9700 . ?
C1_5 H1AB_5 0.9700 . ?
C2_5 O2_5 1.423(8) . ?
C2_5 H2A_5 0.9700 . ?
C2_5 H2AB_5 0.9700 . ?
C3_5 O2_5 1.421(8) . ?
C3_5 C4_5 1.520(8) . ?
C3_5 H3A_5 0.9700 . ?
C3_5 H3AB_5 0.9700 . ?
C4_5 O3_5 1.429(8) . ?
C4_5 H4A_5 0.9700 . ?
C4_5 H4AB_5 0.9700 . ?
C5_5 O3_5 1.441(8) . ?
C5_5 C6_5 1.509(8) . ?
C5_5 H5A_5 0.9700 . ?
C5_5 H5AB_5 0.9700 . ?
C6_5 O4_5 1.406(8) . ?
C6_5 H6A_5 0.9700 . ?
C6_5 H6AB_5 0.9700 . ?
C7_5 O4_5 1.415(7) . ?
C7_5 C8_5 1.531(8) . ?
C7_5 H7A_5 0.9700 . ?
C7_5 H7AB_5 0.9700 . ?
C8_5 O5_5 1.428(8) . ?
C8_5 H8A_5 0.9700 . ?
C8_5 H8AB_5 0.9700 . ?
C9_5 O5_5 1.417(8) . ?
C9_5 C10_5 1.525(8) . ?
C9_5 H9A_5 0.9700 . ?
C9_5 H9AB_5 0.9700 . ?
C10_5 O1_5 1.423(8) . ?
C10_5 H10A_5 0.9700 . ?
C10_5 H10B_5 0.9700 . ?
C1_6 O1_6 1.408(7) . ?
C1_6 C2_6 1.504(8) . ?
C1_6 H1A_6 0.9700 . ?
C1_6 H1AB_6 0.9700 . ?
C2_6 O2_6 1.400(7) . ?
C2_6 H2A_6 0.9700 . ?
C2_6 H2AB_6 0.9700 . ?
C3_6 O2_6 1.401(7) . ?
C3_6 C4_6 1.516(8) . ?
C3_6 H3A_6 0.9700 . ?
C3_6 H3AB_6 0.9700 . ?
C4_6 O3_6 1.401(7) . ?
C4_6 H4A_6 0.9700 . ?
C4_6 H4AB_6 0.9700 . ?
C5_6 O3_6 1.394(7) . ?
C5_6 C6_6 1.501(8) . ?
C5_6 H5A_6 0.9700 . ?
C5_6 H5AB_6 0.9700 . ?
C6_6 O4_6 1.404(7) . ?
C6_6 H6A_6 0.9700 . ?
C6_6 H6AB_6 0.9700 . ?
C7_6 O4_6 1.419(7) . ?
C7_6 C8_6 1.539(8) . ?
C7_6 H7A_6 0.9700 . ?
C7_6 H7AB_6 0.9700 . ?
C8_6 O5_6 1.398(8) . ?
C8_6 H8A_6 0.9700 . ?
C8_6 H8AB_6 0.9700 . ?
C9_6 O5_6 1.402(7) . ?
C9_6 C10_6 1.508(8) . ?
C9_6 H9A_6 0.9700 . ?
C9_6 H9AB_6 0.9700 . ?
C10_6 O1_6 1.388(7) . ?
C10_6 H10A_6 0.9700 . ?
C10_6 H10B_6 0.9700 . ?
C1_7 O1_7 1.412(8) . ?
C1_7 C2_7 1.510(8) . ?
C1_7 H1A_7 0.9700 . ?
C1_7 H1AB_7 0.9700 . ?
C2_7 O2_7 1.397(8) . ?
C2_7 H2A_7 0.9700 . ?
C2_7 H2AB_7 0.9700 . ?
C3_7 O2_7 1.425(8) . ?
C3_7 C4_7 1.557(8) . ?
C3_7 H3A_7 0.9700 . ?
C3_7 H3AB_7 0.9700 . ?
C4_7 O3_7 1.411(8) . ?
C4_7 H4A_7 0.9700 . ?
C4_7 H4AB_7 0.9700 . ?
C5_7 O3_7 1.420(8) . ?
C5_7 C6_7 1.545(8) . ?
C5_7 H5A_7 0.9700 . ?
C5_7 H5AB_7 0.9700 . ?
C6_7 O4_7 1.419(8) . ?
C6_7 H6A_7 0.9700 . ?
C6_7 H6AB_7 0.9700 . ?
C7_7 O4_7 1.423(8) . ?
C7_7 C8_7 1.527(8) . ?
C7_7 H7A_7 0.9700 . ?
C7_7 H7AB_7 0.9700 . ?
C8_7 O5_7 1.426(8) . ?
C8_7 H8A_7 0.9700 . ?
C8_7 H8AB_7 0.9700 . ?
C9_7 O5_7 1.415(8) . ?
C9_7 C10_7 1.524(8) . ?
C9_7 H9A_7 0.9700 . ?
C9_7 H9AB_7 0.9700 . ?
C10_7 O1_7 1.401(8) . ?
C10_7 H10A_7 0.9700 . ?
C10_7 H10B_7 0.9700 . ?
C1_8 O1_8 1.407(8) . ?
C1_8 C2_8 1.541(8) . ?
C1_8 H1A_8 0.9700 . ?
C1_8 H1AB_8 0.9700 . ?
C2_8 O2_8 1.417(8) . ?
C2_8 H2A_8 0.9700 . ?
C2_8 H2AB_8 0.9700 . ?
C3_8 O2_8 1.415(8) . ?
C3_8 C4_8 1.512(8) . ?
C3_8 H3A_8 0.9700 . ?
C3_8 H3AB_8 0.9700 . ?
C4_8 O3_8 1.416(8) . ?
C4_8 H4A_8 0.9700 . ?
C4_8 H4AB_8 0.9700 . ?
C5_8 O3_8 1.422(8) . ?
C5_8 C6_8 1.521(8) . ?
C5_8 H5A_8 0.9700 . ?
C5_8 H5B_8 0.9700 . ?
C6_8 O4_8 1.409(8) . ?
C6_8 H6A_8 0.9700 . ?
C6_8 H6B_8 0.9700 . ?
C7_8 O4_8 1.420(8) . ?
C7_8 C8_8 1.547(8) . ?
C7_8 H7A_8 0.9700 . ?
C7_8 H7AB_8 0.9700 . ?
C8_8 O5_8 1.415(8) . ?
C8_8 H8A_8 0.9700 . ?
C8_8 H8AB_8 0.9700 . ?
C9_8 O5_8 1.403(8) . ?
C9_8 C10_8 1.527(8) . ?
C9_8 H9A_8 0.9700 . ?
C9_8 H9AB_8 0.9700 . ?
C10_8 O1_8 1.391(8) . ?
C10_8 H10A_8 0.9700 . ?
C10_8 H10B_8 0.9700 . ?
C1_9 O1_9 1.403(6) . ?
C1_9 H1A_9 0.9600 . ?
C1_9 H1B_9 0.9600 . ?
C1_9 H1C_9 0.9600 . ?
O1_9 C2_9 1.413(6) . ?
C2_9 C3_9 1.457(7) . ?
C2_9 H2A_9 0.9700 . ?
C2_9 H2AB_9 0.9700 . ?
O2_9 C3_9 1.407(6) . ?
O2_9 C4_9 1.409(7) . ?
C3_9 H3A_9 0.9700 . ?
C3_9 H3AB_9 0.9700 . ?
C4_9 H4A_9 0.9600 . ?
C4_9 H4B_9 0.9600 . ?
C4_9 H4C_9 0.9600 . ?
C1_10 O1_10 1.439(8) . ?
C1_10 H1A_10 0.9600 . ?
C1_10 H1B_10 0.9600 . ?
C1_10 H1C_10 0.9600 . ?
O1_10 C2_10 1.142(11) . ?
C2_10 C3_10 1.554(9) . ?
C2_10 H2A_10 0.9700 . ?
C2_10 H2B_10 0.9700 . ?
O2_10 C3_10 1.316(8) . ?
O2_10 C4_10 1.454(8) . ?
C3_10 H3A_10 0.9700 . ?
C3_10 H3AB_10 0.9700 . ?
C4_10 H4A_10 0.9600 . ?
C4_10 H4B_10 0.9600 . ?
C4_10 H4C_10 0.9600 . ?
C1_11 O1_11 1.426(7) . ?
C1_11 C2_11 1.530(8) . ?
C1_11 H1A_11 0.9700 . ?
C1_11 H1AB_11 0.9700 . ?
C2_11 O2_11 1.430(8) . ?
C2_11 H2A_11 0.9700 . ?
C2_11 H2AB_11 0.9700 . ?
C3_11 O2_11 1.423(8) . ?
C3_11 C4_11 1.518(8) . ?
C3_11 H3A_11 0.9700 . ?
C3_11 H3AB_11 0.9700 . ?
C4_11 O3_11 1.407(7) . ?
C4_11 H4A_11 0.9700 . ?
C4_11 H4AB_11 0.9700 . ?
C5_11 O3_11 1.435(8) . ?
C5_11 C6_11 1.518(8) . ?
C5_11 H5A_11 0.9700 . ?
C5_11 H5AB_11 0.9700 . ?
C6_11 O4_11 1.390(7) . ?
C6_11 H6A_11 0.9700 . ?
C6_11 H6AB_11 0.9700 . ?
C7_11 O4_11 1.432(7) . ?
C7_11 C8_11 1.512(8) . ?
C7_11 H7A_11 0.9700 . ?
C7_11 H7AB_11 0.9700 . ?
C8_11 O5_11 1.402(8) . ?
C8_11 H8A_11 0.9700 . ?
C8_11 H8AB_11 0.9700 . ?
C9_11 O5_11 1.427(8) . ?
C9_11 C10_11 1.508(8) . ?
C9_11 H9A_11 0.9700 . ?
C9_11 H9AB_11 0.9700 . ?
C10_11 O1_11 1.415(7) . ?
C10_11 H10A_11 0.9700 . ?
C10_11 H10B_11 0.9700 . ?

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
O1 C1 C2 121.3(3) . . ?
O1 C1 C6 121.2(3) . . ?
C2 C1 C6 117.3(3) . . ?
O1 C1 K1 45.76(15) . . ?
C2 C1 K1 76.85(17) . . ?
C6 C1 K1 164.1(2) . . ?
O2 C2 C1 120.3(3) . . ?
O2 C2 C3 120.1(3) . . ?
C1 C2 C3 119.4(3) . . ?
O2 C2 K1 42.57(16) . . ?
C1 C2 K1 78.94(17) . . ?
C3 C2 K1 160.9(2) . . ?
C4 C3 C16 119.5(3) . . ?
C4 C3 C2 121.6(3) . . ?
C16 C3 C2 118.9(3) . . ?
C3 C4 C13 117.8(3) . . ?
C3 C4 C5 120.0(3) . . ?
C13 C4 C5 122.2(3) . . ?
C6 C5 C10 117.6(3) . . ?
C6 C5 C4 120.8(3) . . ?
C10 C5 C4 121.6(3) . . ?
C7 C6 C5 119.9(3) . . ?
C7 C6 C1 119.1(3) . . ?
C5 C6 C1 120.9(3) . . ?
C6 C7 C8 122.1(4) . . ?
C6 C7 HW7 119.0 . . ?
C8 C7 HW7 119.0 . . ?
C9 C8 C7 116.4(4) . . ?
C9 C8 C17 122.0(4) . . ?
C7 C8 C17 121.4(4) . . ?
C10 C9 C8 123.1(4) . . ?
C10 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C9 C10 C5 120.8(4) . . ?
C9 C10 C11 120.4(4) . . ?
C5 C10 C11 118.8(4) . . ?
O3 C11 C10 121.7(5) . . ?
O3 C11 C12 119.1(4) . . ?
C10 C11 C12 119.3(3) . . ?
O4 C12 C13 123.1(5) . . ?
O4 C12 C11 118.1(4) . . ?
C13 C12 C11 118.8(3) . . ?
C14 C13 C4 120.0(4) . . ?
C14 C13 C12 120.8(4) . . ?
C4 C13 C12 119.1(4) . . ?
C13 C14 C15 123.1(4) . . ?
C13 C14 H14 118.5 . . ?
C15 C14 H14 118.5 . . ?
C16 C15 C14 116.2(4) . . ?
C16 C15 C21 121.8(4) . . ?
C14 C15 C21 121.9(4) . . ?
C15 C16 C3 123.4(4) . . ?
C15 C16 H16 118.3 . . ?
C3 C16 H16 118.3 . . ?
C18 C17 C19 112.8(6) . . ?
C18 C17 C8 112.4(4) . . ?
C19 C17 C8 109.0(4) . . ?
C18 C17 C132 105.2(5) . . ?
C19 C17 C132 107.7(5) . . ?
C8 C17 C132 109.4(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 C23 113.1(10) . . ?
C22 C21 C15 110.2(6) . . ?
C23A C21 C15 109.6(7) . . ?
C23 C21 C15 105.2(6) . . ?
C23A C21 C24A 109.2(10) . . ?
C15 C21 C24A 107.5(7) . . ?
C23A C21 C22A 105.3(9) . . ?
C15 C21 C22A 113.9(6) . . ?
C24A C21 C22A 111.3(10) . . ?
C22 C21 C24 110.1(9) . . ?
C23 C21 C24 106.3(9) . . ?
C15 C21 C24 111.7(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C22A H22D 109.5 . . ?
C21 C22A H22E 109.5 . . ?
H22D C22A H22E 109.5 . . ?
C21 C22A H22F 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21 C23A H23D 109.5 . . ?
C21 C23A H23E 109.5 . . ?
H23D C23A H23E 109.5 . . ?
C21 C23A H23F 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21 C24A H24D 109.5 . . ?
C21 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C21 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
O5 C26 C31 120.5(3) . . ?
O5 C26 C27 120.6(3) . . ?
C31 C26 C27 118.8(3) . . ?
O5 C26 K2 42.36(15) . . ?
C31 C26 K2 160.9(2) . . ?
C27 C26 K2 79.34(18) . . ?
O6 C27 C26 121.5(3) . . ?
O6 C27 C28 121.0(3) . . ?
C26 C27 C28 117.4(3) . . ?
O6 C27 K2 46.10(15) . . ?
C26 C27 K2 76.73(17) . . ?
C28 C27 K2 163.5(2) . . ?
C41 C28 C29 118.6(3) . . ?
C41 C28 C27 119.2(3) . . ?
C29 C28 C27 122.2(3) . . ?
C38 C29 C28 118.9(3) . . ?
C38 C29 C30 121.5(3) . . ?
C28 C29 C30 119.5(3) . . ?
C31 C30 C35 118.5(3) . . ?
C31 C30 C29 119.6(3) . . ?
C35 C30 C29 122.0(3) . . ?
C30 C31 C32 119.1(3) . . ?
C30 C31 C26 122.3(3) . . ?
C32 C31 C26 118.5(3) . . ?
C33 C32 C31 122.6(3) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 117.5(3) . . ?
C34 C33 C42 122.6(3) . . ?
C32 C33 C42 119.9(3) . . ?
C33 C34 C35 121.9(3) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
C34 C35 C30 120.4(3) . . ?
C34 C35 C36 120.2(3) . . ?
C30 C35 C36 119.4(3) . . ?
O7 C36 C35 122.7(3) . . ?
O7 C36 C37 118.7(3) . . ?
C35 C36 C37 118.6(3) . . ?
O8 C37 C38 124.0(3) . . ?
O8 C37 C36 117.7(3) . . ?
C38 C37 C36 118.3(3) . . ?
C39 C38 C29 120.5(3) . . ?
C39 C38 C37 119.3(3) . . ?
C29 C38 C37 120.2(3) . . ?
C38 C39 C40 121.7(3) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C41 C40 C39 117.1(3) . . ?
C41 C40 C46 122.2(3) . . ?
C39 C40 C46 120.6(3) . . ?
C40 C41 C28 123.1(3) . . ?
C40 C41 H41 118.4 . . ?
C28 C41 H41 118.4 . . ?
C43 C42 C44 113.5(7) . . ?
C44A C42 C33 110.9(7) . . ?
C43 C42 C33 109.3(4) . . ?
C44 C42 C33 107.7(4) . . ?
C44A C42 C45A 109.3(11) . . ?
C33 C42 C45A 108.5(6) . . ?
C43 C42 C45 106.6(7) . . ?
C44 C42 C45 109.5(7) . . ?
C33 C42 C45 110.2(4) . . ?
C44A C42 C43A 109.5(11) . . ?
C33 C42 C43A 113.7(6) . . ?
C45A C42 C43A 104.7(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C43A H43D 109.5 . . ?
C42 C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C42 C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C42 C44A H44D 109.5 . . ?
C42 C44A H44E 109.5 . . ?
H44D C44A H44E 109.5 . . ?
C42 C44A H44F 109.5 . . ?
H44D C44A H44F 109.5 . . ?
H44E C44A H44F 109.5 . . ?
C42 C45A H45D 109.5 . . ?
C42 C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
C42 C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
C48 C46 C49 107.6(4) . . ?
C48 C46 C47 108.8(4) . . ?
C49 C46 C47 109.2(4) . . ?
C48 C46 C40 112.1(3) . . ?
C49 C46 C40 111.5(3) . . ?
C47 C46 C40 107.5(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O9 C50 C51 121.3(3) . . ?
O9 C50 C55 120.9(3) . . ?
C51 C50 C55 117.8(3) . . ?
O9 C50 K1 46.13(15) . . ?
C51 C50 K1 77.11(17) . . ?
C55 C50 K1 162.1(2) . . ?
O10 C51 C52 120.6(3) . . ?
O10 C51 C50 120.7(3) . . ?
C52 C51 C50 118.5(3) . . ?
O10 C51 K1 44.07(15) . . ?
C52 C51 K1 161.4(2) . . ?
C50 C51 K1 78.45(17) . . ?
C65 C52 C53 119.1(3) . . ?
C65 C52 C51 118.8(3) . . ?
C53 C52 C51 122.1(3) . . ?
C62 C53 C52 118.4(3) . . ?
C62 C53 C54 122.4(3) . . ?
C52 C53 C54 119.2(3) . . ?
C55 C54 C59 118.6(3) . . ?
C55 C54 C53 120.4(3) . . ?
C59 C54 C53 121.0(3) . . ?
C54 C55 C56 119.0(3) . . ?
C54 C55 C50 121.7(3) . . ?
C56 C55 C50 119.3(3) . . ?
C57 C56 C55 123.1(3) . . ?
C57 C56 H56 118.4 . . ?
C55 C56 H56 118.4 . . ?
C56 C57 C58 117.2(3) . . ?
C56 C57 C66 122.5(3) . . ?
C58 C57 C66 120.3(3) . . ?
C59 C58 C57 121.9(3) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C54 120.1(3) . . ?
C58 C59 C60 119.9(3) . . ?
C54 C59 C60 120.1(3) . . ?
O11 C60 C59 123.1(3) . . ?
O11 C60 C61 118.7(3) . . ?
C59 C60 C61 118.2(3) . . ?
O12 C61 C62 123.5(3) . . ?
O12 C61 C60 117.9(3) . . ?
C62 C61 C60 118.6(3) . . ?
C63 C62 C53 120.7(3) . . ?
C63 C62 C61 119.9(3) . . ?
C53 C62 C61 119.3(3) . . ?
C64 C63 C62 121.2(3) . . ?
C64 C63 H63 119.4 . . ?
C62 C63 H63 119.4 . . ?
C65 C64 C63 117.7(3) . . ?
C65 C64 C70 119.0(3) . . ?
C63 C64 C70 123.3(3) . . ?
C64 C65 C52 122.8(3) . . ?
C64 C65 H65 118.6 . . ?
C52 C65 H65 118.6 . . ?
C69 C66 C67 113.0(8) . . ?
C69A C66 C68A 108.8(10) . . ?
C69A C66 C67A 109.5(10) . . ?
C68A C66 C67A 109.8(10) . . ?
C69 C66 C57 112.7(4) . . ?
C67 C66 C57 108.1(5) . . ?
C69A C66 C57 109.0(6) . . ?
C68A C66 C57 112.1(6) . . ?
C67A C66 C57 107.7(6) . . ?
C69 C66 C68 106.7(8) . . ?
C67 C66 C68 107.3(7) . . ?
C57 C66 C68 108.9(4) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C67A H67D 109.5 . . ?
C66 C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C66 C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C66 C68A H68D 109.5 . . ?
C66 C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C66 C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C66 C69A H69D 109.5 . . ?
C66 C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C66 C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C72 C70 C71 109.3(4) . . ?
C72 C70 C73 108.4(4) . . ?
C71 C70 C73 108.5(4) . . ?
C72 C70 C64 112.1(3) . . ?
C71 C70 C64 109.5(3) . . ?
C73 C70 C64 109.0(3) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
O13 C74 C75 120.6(3) . . ?
O13 C74 C79 120.7(3) . . ?
C75 C74 C79 118.5(3) . . ?
O13 C74 K2 45.02(16) . . ?
C75 C74 K2 76.30(17) . . ?
C79 C74 K2 165.0(2) . . ?
O14 C75 C74 121.4(3) . . ?
O14 C75 C76 120.5(3) . . ?
C74 C75 C76 118.1(3) . . ?
O14 C75 K2 42.34(15) . . ?
C74 C75 K2 79.57(16) . . ?
C76 C75 K2 161.8(2) . . ?
C89 C76 C77 119.3(3) . . ?
C89 C76 C75 119.2(3) . . ?
C77 C76 C75 121.5(3) . . ?
C76 C77 C86 118.0(3) . . ?
C76 C77 C78 120.5(3) . . ?
C86 C77 C78 121.4(3) . . ?
C83 C78 C79 118.1(3) . . ?
C83 C78 C77 122.3(3) . . ?
C79 C78 C77 119.6(3) . . ?
C80 C79 C78 119.0(3) . . ?
C80 C79 C74 119.3(3) . . ?
C78 C79 C74 121.6(3) . . ?
C81 C80 C79 123.2(3) . . ?
C81 C80 H80 118.4 . . ?
C79 C80 H80 118.4 . . ?
C80 C81 C82 117.3(3) . . ?
C80 C81 C90 120.0(3) . . ?
C82 C81 C90 122.6(3) . . ?
C83 C82 C81 121.3(3) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C78 120.9(3) . . ?
C82 C83 C84 119.4(3) . . ?
C78 C83 C84 119.7(3) . . ?
O15 C84 C83 123.4(3) . . ?
O15 C84 C85 118.1(3) . . ?
C83 C84 C85 118.5(3) . . ?
O16 C85 C86 123.1(3) . . ?
O16 C85 C84 118.6(3) . . ?
C86 C85 C84 118.2(3) . . ?
C87 C86 C77 121.1(3) . . ?
C87 C86 C85 119.2(3) . . ?
C77 C86 C85 119.6(3) . . ?
C86 C87 C88 121.6(3) . . ?
C86 C87 H87 119.2 . . ?
C88 C87 H87 119.2 . . ?
C89 C88 C87 116.8(3) . . ?
C89 C88 C94 122.4(3) . . ?
C87 C88 C94 120.7(3) . . ?
C88 C89 C76 123.1(3) . . ?
C88 C89 H89 118.4 . . ?
C76 C89 H89 118.4 . . ?
C91 C90 C93 110.9(5) . . ?
C91 C90 C81 109.7(4) . . ?
C93 C90 C81 113.1(4) . . ?
C91 C90 C92 109.4(5) . . ?
C93 C90 C92 105.3(4) . . ?
C81 C90 C92 108.3(4) . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C97 C94 C96 109.3(9) . . ?
C95A C94 C97A 110.6(9) . . ?
C95A C94 C88 113.4(6) . . ?
C97 C94 C88 113.1(5) . . ?
C96 C94 C88 107.9(5) . . ?
C97A C94 C88 109.3(5) . . ?
C95A C94 C96A 109.5(9) . . ?
C97A C94 C96A 106.5(9) . . ?
C88 C94 C96A 107.2(5) . . ?
C97 C94 C95 108.3(9) . . ?
C96 C94 C95 109.0(8) . . ?
C88 C94 C95 109.3(5) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C94 C97 H97A 109.5 . . ?
C94 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C94 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C94 C95A H95D 109.5 . . ?
C94 C95A H95E 109.5 . . ?
H95D C95A H95E 109.5 . . ?
C94 C95A H95F 109.5 . . ?
H95D C95A H95F 109.5 . . ?
H95E C95A H95F 109.5 . . ?
C94 C96A H96D 109.5 . . ?
C94 C96A H96E 109.5 . . ?
H96D C96A H96E 109.5 . . ?
C94 C96A H96F 109.5 . . ?
H96D C96A H96F 109.5 . . ?
H96E C96A H96F 109.5 . . ?
C94 C97A H97D 109.5 . . ?
C94 C97A H97E 109.5 . . ?
H97D C97A H97E 109.5 . . ?
C94 C97A H97F 109.5 . . ?
H97D C97A H97F 109.5 . . ?
H97E C97A H97F 109.5 . . ?
C17 C132 H13A 109.5 . . ?
C17 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C17 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O2 K1 O13 101.81(7) . . ?
O2 K1 O10 69.50(7) . . ?
O13 K1 O10 64.87(7) . . ?
O2 K1 O5 64.19(7) . . ?
O13 K1 O5 70.17(7) . . ?
O10 K1 O5 104.20(7) . . ?
O2 K1 O9 125.67(8) . . ?
O13 K1 O9 76.69(7) . . ?
O10 K1 O9 60.87(7) . . ?
O5 K1 O9 146.84(7) . . ?
O2 K1 O1 60.73(7) . . ?
O13 K1 O1 145.46(7) . . ?
O10 K1 O1 124.63(7) . . ?
O5 K1 O1 75.31(7) . . ?
O9 K1 O1 137.84(7) . . ?
O2 K1 C51 88.39(7) . . ?
O13 K1 C51 59.75(7) . . ?
O10 K1 C51 18.94(7) . . ?
O5 K1 C51 115.56(7) . . ?
O9 K1 C51 43.19(7) . . ?
O1 K1 C51 140.01(8) . . ?
O2 K1 C2 18.62(7) . . ?
O13 K1 C2 113.97(7) . . ?
O10 K1 C2 87.85(7) . . ?
O5 K1 C2 59.87(7) . . ?
O9 K1 C2 139.96(8) . . ?
O1 K1 C2 42.93(7) . . ?
C51 K1 C2 106.63(8) . . ?
O2 K1 C4_8 78.1(2) . . ?
O13 K1 C4_8 145.6(3) . . ?
O10 K1 C4_8 83.7(3) . . ?
O5 K1 C4_8 134.8(2) . . ?
O9 K1 C4_8 75.9(2) . . ?
O1 K1 C4_8 64.5(2) . . ?
C51 K1 C4_8 86.0(3) . . ?
C2 K1 C4_8 76.3(2) . . ?
O2 K1 C50 111.24(7) . . ?
O13 K1 C50 64.94(7) . . ?
O10 K1 C50 42.93(7) . . ?
O5 K1 C50 132.76(7) . . ?
O9 K1 C50 19.21(7) . . ?
O1 K1 C50 147.10(8) . . ?
C51 K1 C50 24.44(7) . . ?
C2 K1 C50 128.49(8) . . ?
C4_8 K1 C50 82.8(2) . . ?
O2 K1 C1 42.54(7) . . ?
O13 K1 C1 131.56(7) . . ?
O10 K1 C1 110.13(7) . . ?
O5 K1 C1 64.65(7) . . ?
O9 K1 C1 146.41(8) . . ?
O1 K1 C1 19.02(7) . . ?
C51 K1 C1 128.08(8) . . ?
C2 K1 C1 24.21(7) . . ?
C4_8 K1 C1 70.8(2) . . ?
C50 K1 C1 145.29(8) . . ?
O2 K1 K2 51.01(5) . . ?
O13 K1 K2 50.92(5) . . ?
O10 K1 K2 55.00(5) . . ?
O5 K1 K2 49.21(5) . . ?
O9 K1 K2 108.66(5) . . ?
O1 K1 K2 104.02(5) . . ?
C51 K1 K2 67.79(5) . . ?
C2 K1 K2 63.90(6) . . ?
C4_8 K1 K2 121.3(2) . . ?
C50 K1 K2 89.71(5) . . ?
C1 K1 K2 85.46(6) . . ?
O14 K2 O5 127.17(7) . . ?
O14 K2 O13 60.60(7) . . ?
O5 K2 O13 69.33(6) . . ?
O14 K2 O2 135.78(7) . . ?
O5 K2 O2 63.26(7) . . ?
O13 K2 O2 96.89(7) . . ?
O14 K2 O6 149.65(8) . . ?
O5 K2 O6 59.86(6) . . ?
O13 K2 O6 126.76(7) . . ?
O2 K2 O6 74.56(7) . . ?
O14 K2 O10 71.57(7) . . ?
O5 K2 O10 98.13(7) . . ?
O13 K2 O10 60.19(7) . . ?
O2 K2 O10 64.24(6) . . ?
O6 K2 O10 138.77(7) . . ?
O14 K2 O1_9 73.15(9) . . ?
O5 K2 O1_9 119.25(9) . . ?
O13 K2 O1_9 116.55(9) . . ?
O2 K2 O1_9 145.51(9) . . ?
O6 K2 O1_9 78.48(8) . . ?
O10 K2 O1_9 139.35(9) . . ?
O14 K2 C5_6 74.1(2) . . ?
O5 K2 C5_6 66.1(2) . . ?
O13 K2 C5_6 58.69(16) . . ?
O2 K2 C5_6 128.9(2) . . ?
O6 K2 C5_6 85.90(18) . . ?
O10 K2 C5_6 118.53(16) . . ?
O1_9 K2 C5_6 69.01(19) . . ?
O14 K2 C75 18.36(7) . . ?
O5 K2 C75 111.02(7) . . ?
O13 K2 C75 42.63(7) . . ?
O2 K2 C75 124.11(7) . . ?
O6 K2 C75 155.22(8) . . ?
O10 K2 C75 61.89(6) . . ?
O1_9 K2 C75 88.47(9) . . ?
C5_6 K2 C75 69.68(18) . . ?
O14 K2 C26 143.85(8) . . ?
O5 K2 C26 18.31(6) . . ?
O13 K2 C26 87.63(7) . . ?
O2 K2 C26 59.13(7) . . ?
O6 K2 C26 42.33(7) . . ?
O10 K2 C26 108.97(7) . . ?
O1_9 K2 C26 111.37(9) . . ?
C5_6 K2 C26 74.6(2) . . ?
C75 K2 C26 128.94(8) . . ?
O14 K2 C74 42.36(7) . . ?
O5 K2 C74 87.89(7) . . ?
O13 K2 C74 18.68(7) . . ?
O2 K2 C74 108.18(7) . . ?
O6 K2 C74 143.18(8) . . ?
O10 K2 C74 56.68(7) . . ?
O1_9 K2 C74 106.30(9) . . ?
C5_6 K2 C74 63.45(16) . . ?
C75 K2 C74 24.13(7) . . ?
C26 K2 C74 106.16(7) . . ?
O14 K2 K1 101.43(5) . . ?
O5 K2 K1 50.08(5) . . ?
O13 K2 K1 48.62(5) . . ?
O2 K2 K1 48.37(5) . . ?
O6 K2 K1 102.28(5) . . ?
O10 K2 K1 48.06(5) . . ?
O1_9 K2 K1 162.06(8) . . ?
C5_6 K2 K1 93.09(17) . . ?
C75 K2 K1 83.84(5) . . ?
C26 K2 K1 62.75(5) . . ?
C74 K2 K1 62.30(5) . . ?
O4_8 K3 O3_8 66.2(4) . . ?
O4_8 K3 O5_7 90.4(4) . . ?
O3_8 K3 O5_7 73.2(4) . . ?
O4_8 K3 O1_7 148.2(4) . . ?
O3_8 K3 O1_7 96.6(5) . . ?
O5_7 K3 O1_7 58.3(4) . . ?
O2_4 K3 O5_2 102.4(2) . . ?
O2_4 K3 O3_2 130.0(2) . . ?
O5_2 K3 O3_2 112.59(14) . . ?
O4_8 K3 O2_8 118.1(4) . . ?
O3_8 K3 O2_8 61.7(3) . . ?
O5_7 K3 O2_8 103.9(4) . . ?
O1_7 K3 O2_8 69.6(5) . . ?
O2_4 K3 O2_2 74.61(17) . . ?
O5_2 K3 O2_2 112.47(14) . . ?
O3_2 K3 O2_2 59.66(13) . . ?
O2_4 K3 O1_4 62.9(2) . . ?
O5_2 K3 O1_4 160.32(18) . . ?
O3_2 K3 O1_4 87.07(18) . . ?
O2_2 K3 O1_4 77.58(16) . . ?
O4_8 K3 O2_7 146.8(4) . . ?
O3_8 K3 O2_7 146.2(4) . . ?
O5_7 K3 O2_7 104.8(5) . . ?
O1_7 K3 O2_7 57.8(4) . . ?
O2_8 K3 O2_7 87.2(5) . . ?
O2_4 K3 O1_2 76.1(2) . . ?
O5_2 K3 O1_2 56.26(14) . . ?
O3_2 K3 O1_2 94.39(17) . . ?
O2_2 K3 O1_2 57.90(14) . . ?
O1_4 K3 O1_2 125.93(19) . . ?
O4_1 K4 O5_3 85.6(2) . . ?
O4_1 K4 O3_1 59.7(3) . . ?
O5_3 K4 O3_1 72.8(3) . . ?
O5_5 K4 O1_6 103.6(3) . . ?
O5_5 K4 O5_6 163.5(3) . . ?
O1_6 K4 O5_6 60.0(2) . . ?
O4_1 K4 O4_3 68.9(2) . . ?
O5_3 K4 O4_3 62.4(2) . . ?
O3_1 K4 O4_3 112.6(3) . . ?
O5_5 K4 O4_5 62.2(3) . . ?
O1_6 K4 O4_5 165.0(3) . . ?
O5_6 K4 O4_5 134.4(2) . . ?
O3_11 K4 O1_11 105.7(3) . . ?
O5_5 K4 O3_5 112.9(4) . . ?
O1_6 K4 O3_5 135.7(3) . . ?
O5_6 K4 O3_5 81.3(3) . . ?
O4_5 K4 O3_5 58.8(3) . . ?
O4_1 K4 O1_3 128.6(2) . . ?
O5_3 K4 O1_3 58.76(19) . . ?
O3_1 K4 O1_3 74.1(3) . . ?
O4_3 K4 O1_3 114.8(2) . . ?
C1 O1 K1 115.22(19) . . ?
C2 O2 K1 118.8(2) . . ?
C2 O2 K2 128.5(2) . . ?
K1 O2 K2 80.62(7) . . ?
C26 O5 K2 119.3(2) . . ?
C26 O5 K1 128.28(19) . . ?
K2 O5 K1 80.72(7) . . ?
C27 O6 K2 115.20(18) . . ?
C50 O9 K1 114.67(19) . . ?
C51 O10 K1 117.0(2) . . ?
C51 O10 K2 129.8(2) . . ?
K1 O10 K2 76.94(6) . . ?
C74 O13 K1 131.8(2) . . ?
C74 O13 K2 116.3(2) . . ?
K1 O13 K2 80.45(6) . . ?
C75 O14 K2 119.30(19) . . ?
O1_1 C1_1 C2_1 106.3(10) . . ?
O1_1 C1_1 H1A_1 110.5 . . ?
C2_1 C1_1 H1A_1 110.5 . . ?
O1_1 C1_1 H1AB_1 110.5 . . ?
C2_1 C1_1 H1AB_1 110.5 . . ?
H1A_1 C1_1 H1AB_1 108.7 . . ?
O2_1 C2_1 C1_1 106.8(10) . . ?
O2_1 C2_1 H2A_1 110.4 . . ?
C1_1 C2_1 H2A_1 110.4 . . ?
O2_1 C2_1 H2AB_1 110.4 . . ?
C1_1 C2_1 H2AB_1 110.4 . . ?
H2A_1 C2_1 H2AB_1 108.6 . . ?
O2_1 C3_1 C4_1 123.5(12) . . ?
O2_1 C3_1 H3A_1 106.5 . . ?
C4_1 C3_1 H3A_1 106.5 . . ?
O2_1 C3_1 H3AB_1 106.5 . . ?
C4_1 C3_1 H3AB_1 106.5 . . ?
H3A_1 C3_1 H3AB_1 106.5 . . ?
O3_1 C4_1 C3_1 110.5(11) . . ?
O3_1 C4_1 H4A_1 109.5 . . ?
C3_1 C4_1 H4A_1 109.5 . . ?
O3_1 C4_1 H4AB_1 109.5 . . ?
C3_1 C4_1 H4AB_1 109.5 . . ?
H4A_1 C4_1 H4AB_1 108.1 . . ?
O3_1 C5_1 C6_1 103.5(10) . . ?
O3_1 C5_1 H5A_1 111.1 . . ?
C6_1 C5_1 H5A_1 111.1 . . ?
O3_1 C5_1 H5AB_1 111.1 . . ?
C6_1 C5_1 H5AB_1 111.1 . . ?
H5A_1 C5_1 H5AB_1 109.0 . . ?
O4_1 C6_1 C5_1 106.6(10) . . ?
O4_1 C6_1 H6A_1 110.4 . . ?
C5_1 C6_1 H6A_1 110.4 . . ?
O4_1 C6_1 H6AB_1 110.4 . . ?
C5_1 C6_1 H6AB_1 110.4 . . ?
H6A_1 C6_1 H6AB_1 108.6 . . ?
O4_1 C7_1 C8_1 125.3(12) . . ?
O4_1 C7_1 K4 44.0(6) . . ?
C8_1 C7_1 K4 82.5(8) . . ?
O4_1 C7_1 H7A_1 106.0 . . ?
C8_1 C7_1 H7A_1 106.0 . . ?
K4 C7_1 H7A_1 134.6 . . ?
O4_1 C7_1 H7AB_1 106.0 . . ?
C8_1 C7_1 H7AB_1 106.0 . . ?
K4 C7_1 H7AB_1 114.1 . . ?
H7A_1 C7_1 H7AB_1 106.3 . . ?
O5_1 C8_1 C7_1 118.5(12) . . ?
O5_1 C8_1 H8A_1 107.7 . . ?
C7_1 C8_1 H8A_1 107.7 . . ?
O5_1 C8_1 H8AB_1 107.7 . . ?
C7_1 C8_1 H8AB_1 107.7 . . ?
H8A_1 C8_1 H8AB_1 107.1 . . ?
O5_1 C9_1 C10_1 103.7(10) . . ?
O5_1 C9_1 H9A_1 111.0 . . ?
C10_1 C9_1 H9A_1 111.0 . . ?
O5_1 C9_1 H9AB_1 111.0 . . ?
C10_1 C9_1 H9AB_1 111.0 . . ?
H9A_1 C9_1 H9AB_1 109.0 . . ?
O1_1 C10_1 C9_1 98.7(10) . . ?
O1_1 C10_1 H10A_1 112.0 . . ?
C9_1 C10_1 H10A_1 112.0 . . ?
O1_1 C10_1 H10B_1 112.0 . . ?
C9_1 C10_1 H10B_1 112.0 . . ?
H10A_1 C10_1 H10B_1 109.7 . . ?
C1_1 O1_1 C10_1 115.1(12) . . ?
C1_1 O1_1 K4 130.1(8) . . ?
C10_1 O1_1 K4 112.5(9) . . ?
C2_1 O2_1 C3_1 122.4(9) . . ?
C2_1 O2_1 K4 109.9(7) . . ?
C3_1 O2_1 K4 101.2(8) . . ?
C4_1 O3_1 C5_1 121.9(11) . . ?
C4_1 O3_1 K4 119.2(8) . . ?
C5_1 O3_1 K4 118.6(7) . . ?
C7_1 O4_1 C6_1 112.1(11) . . ?
C7_1 O4_1 K4 114.7(8) . . ?
C6_1 O4_1 K4 113.9(7) . . ?
C8_1 O5_1 C9_1 98.8(10) . . ?
C8_1 O5_1 K4 114.3(7) . . ?
C9_1 O5_1 K4 113.5(8) . . ?
O1_2 C1_2 C2_2 119.8(6) . . ?
O1_2 C1_2 H1A_2 107.4 . . ?
C2_2 C1_2 H1A_2 107.4 . . ?
O1_2 C1_2 H1B_2 107.4 . . ?
C2_2 C1_2 H1B_2 107.4 . . ?
H1A_2 C1_2 H1B_2 106.9 . . ?
O2_2 C2_2 C1_2 117.0(7) . . ?
O2_2 C2_2 H2A_2 108.1 . . ?
C1_2 C2_2 H2A_2 108.1 . . ?
O2_2 C2_2 H2AB_2 108.1 . . ?
C1_2 C2_2 H2AB_2 108.1 . . ?
H2A_2 C2_2 H2AB_2 107.3 . . ?
O2_2 C3_2 C4_2 119.3(7) . . ?
O2_2 C3_2 H3A_2 107.5 . . ?
C4_2 C3_2 H3A_2 107.5 . . ?
O2_2 C3_2 H3AB_2 107.5 . . ?
C4_2 C3_2 H3AB_2 107.5 . . ?
H3A_2 C3_2 H3AB_2 107.0 . . ?
O3_2 C4_2 C3_2 121.7(6) . . ?
O3_2 C4_2 H4A_2 106.9 . . ?
C3_2 C4_2 H4A_2 106.9 . . ?
O3_2 C4_2 H4B_2 106.9 . . ?
C3_2 C4_2 H4B_2 106.9 . . ?
H4A_2 C4_2 H4B_2 106.7 . . ?
O3_2 C5_2 C6_2 115.7(8) . . ?
O3_2 C5_2 H5A_2 108.4 . . ?
C6_2 C5_2 H5A_2 108.4 . . ?
O3_2 C5_2 H5AB_2 108.4 . . ?
C6_2 C5_2 H5AB_2 108.4 . . ?
H5A_2 C5_2 H5AB_2 107.4 . . ?
O4_2 C6_2 C5_2 115.0(7) . . ?
O4_2 C6_2 H6A_2 108.5 . . ?
C5_2 C6_2 H6A_2 108.5 . . ?
O4_2 C6_2 H6AB_2 108.5 . . ?
C5_2 C6_2 H6AB_2 108.5 . . ?
H6A_2 C6_2 H6AB_2 107.5 . . ?
O4_2 C7_2 C8_2 107.2(6) . . ?
O4_2 C7_2 H7A_2 110.3 . . ?
C8_2 C7_2 H7A_2 110.3 . . ?
O4_2 C7_2 H7AB_2 110.3 . . ?
C8_2 C7_2 H7AB_2 110.3 . . ?
H7A_2 C7_2 H7AB_2 108.5 . . ?
O5_2 C8_2 C7_2 115.1(6) . . ?
O5_2 C8_2 H8A_2 108.5 . . ?
C7_2 C8_2 H8A_2 108.5 . . ?
O5_2 C8_2 H8AB_2 108.5 . . ?
C7_2 C8_2 H8AB_2 108.5 . . ?
H8A_2 C8_2 H8AB_2 107.5 . . ?
O5_2 C9_2 C10_2 108.0(6) . . ?
O5_2 C9_2 H9A_2 110.1 . . ?
C10_2 C9_2 H9A_2 110.1 . . ?
O5_2 C9_2 H9AB_2 110.1 . . ?
C10_2 C9_2 H9AB_2 110.1 . . ?
H9A_2 C9_2 H9AB_2 108.4 . . ?
O1_2 C10_2 C9_2 102.0(6) . . ?
O1_2 C10_2 H10A_2 111.4 . . ?
C9_2 C10_2 H10A_2 111.4 . . ?
O1_2 C10_2 H10B_2 111.4 . . ?
C9_2 C10_2 H10B_2 111.4 . . ?
H10A_2 C10_2 H10B_2 109.2 . . ?
C1_2 O1_2 C10_2 117.1(6) . . ?
C1_2 O1_2 K3 118.2(4) . . ?
C10_2 O1_2 K3 113.8(4) . . ?
C2_2 O2_2 C3_2 111.5(7) . . ?
C2_2 O2_2 K3 120.3(5) . . ?
C3_2 O2_2 K3 118.9(4) . . ?
C4_2 O3_2 C5_2 122.6(7) . . ?
C4_2 O3_2 K3 119.4(4) . . ?
C5_2 O3_2 K3 115.4(5) . . ?
C6_2 O4_2 C7_2 108.5(6) . . ?
C6_2 O4_2 K3 115.4(4) . . ?
C7_2 O4_2 K3 116.3(4) . . ?
C8_2 O5_2 C9_2 107.3(5) . . ?
C8_2 O5_2 K3 110.9(4) . . ?
C9_2 O5_2 K3 119.9(4) . . ?
O1_3 C1_3 C2_3 104.9(9) . . ?
O1_3 C1_3 H1A_3 110.8 . . ?
C2_3 C1_3 H1A_3 110.8 . . ?
O1_3 C1_3 H1AB_3 110.8 . . ?
C2_3 C1_3 H1AB_3 110.8 . . ?
H1A_3 C1_3 H1AB_3 108.8 . . ?
O2_3 C2_3 C1_3 104.7(9) . . ?
O2_3 C2_3 H2A_3 110.8 . . ?
C1_3 C2_3 H2A_3 110.8 . . ?
O2_3 C2_3 H2AB_3 110.8 . . ?
C1_3 C2_3 H2AB_3 110.8 . . ?
H2A_3 C2_3 H2AB_3 108.9 . . ?
O2_3 C3_3 C4_3 112.0(10) . . ?
O2_3 C3_3 H3A_3 109.2 . . ?
C4_3 C3_3 H3A_3 109.2 . . ?
O2_3 C3_3 H3AB_3 109.2 . . ?
C4_3 C3_3 H3AB_3 109.2 . . ?
H3A_3 C3_3 H3AB_3 107.9 . . ?
O3_3 C4_3 C3_3 112.2(10) . . ?
O3_3 C4_3 H4A_3 109.2 . . ?
C3_3 C4_3 H4A_3 109.2 . . ?
O3_3 C4_3 H4AB_3 109.2 . . ?
C3_3 C4_3 H4AB_3 109.2 . . ?
H4A_3 C4_3 H4AB_3 107.9 . . ?
O3_3 C5_3 C6_3 117.1(10) . . ?
O3_3 C5_3 H5A_3 108.0 . . ?
C6_3 C5_3 H5A_3 108.0 . . ?
O3_3 C5_3 H5AB_3 108.0 . . ?
C6_3 C5_3 H5AB_3 108.0 . . ?
H5A_3 C5_3 H5AB_3 107.3 . . ?
O4_3 C6_3 C5_3 107.7(9) . . ?
O4_3 C6_3 H6A_3 110.2 . . ?
C5_3 C6_3 H6A_3 110.2 . . ?
O4_3 C6_3 H6AB_3 110.2 . . ?
C5_3 C6_3 H6AB_3 110.2 . . ?
H6A_3 C6_3 H6AB_3 108.5 . . ?
O4_3 C7_3 C8_3 115.3(9) . . ?
O4_3 C7_3 H7A_3 108.4 . . ?
C8_3 C7_3 H7A_3 108.4 . . ?
O4_3 C7_3 H7AB_3 108.4 . . ?
C8_3 C7_3 H7AB_3 108.4 . . ?
H7A_3 C7_3 H7AB_3 107.5 . . ?
O5_3 C8_3 C7_3 114.9(9) . . ?
O5_3 C8_3 H8A_3 108.6 . . ?
C7_3 C8_3 H8A_3 108.6 . . ?
O5_3 C8_3 H8AB_3 108.6 . . ?
C7_3 C8_3 H8AB_3 108.6 . . ?
H8A_3 C8_3 H8AB_3 107.5 . . ?
O5_3 C9_3 C10_3 110.8(9) . . ?
O5_3 C9_3 H9A_3 109.5 . . ?
C10_3 C9_3 H9A_3 109.5 . . ?
O5_3 C9_3 H9AB_3 109.5 . . ?
C10_3 C9_3 H9AB_3 109.5 . . ?
H9A_3 C9_3 H9AB_3 108.1 . . ?
O1_3 C10_3 C9_3 105.8(9) . . ?
O1_3 C10_3 H10A_3 110.6 . . ?
C9_3 C10_3 H10A_3 110.6 . . ?
O1_3 C10_3 H10B_3 110.6 . . ?
C9_3 C10_3 H10B_3 110.6 . . ?
H10A_3 C10_3 H10B_3 108.7 . . ?
C10_3 O1_3 C1_3 111.3(9) . . ?
C10_3 O1_3 K4 111.4(6) . . ?
C1_3 O1_3 K4 119.5(7) . . ?
C3_3 O2_3 C2_3 121.2(8) . . ?
C3_3 O2_3 K4 113.2(8) . . ?
C2_3 O2_3 K4 109.8(7) . . ?
C5_3 O3_3 C4_3 119.1(9) . . ?
C5_3 O3_3 K4 110.3(6) . . ?
C4_3 O3_3 K4 122.1(6) . . ?
C7_3 O4_3 C6_3 114.8(8) . . ?
C7_3 O4_3 K4 111.2(6) . . ?
C6_3 O4_3 K4 121.1(6) . . ?
C8_3 O5_3 C9_3 112.9(8) . . ?
C8_3 O5_3 K4 116.6(6) . . ?
C9_3 O5_3 K4 120.4(6) . . ?
O1_4 C1_4 C2_4 102.3(7) . . ?
O1_4 C1_4 H1A_4 111.3 . . ?
C2_4 C1_4 H1A_4 111.3 . . ?
O1_4 C1_4 H1AB_4 111.3 . . ?
C2_4 C1_4 H1AB_4 111.3 . . ?
H1A_4 C1_4 H1AB_4 109.2 . . ?
O2_4 C2_4 C1_4 115.2(8) . . ?
O2_4 C2_4 K3 50.1(5) . . ?
C1_4 C2_4 K3 88.2(5) . . ?
O2_4 C2_4 H2A_4 108.5 . . ?
C1_4 C2_4 H2A_4 108.5 . . ?
K3 C2_4 H2A_4 79.4 . . ?
O2_4 C2_4 H2AB_4 108.5 . . ?
C1_4 C2_4 H2AB_4 108.5 . . ?
K3 C2_4 H2AB_4 158.1 . . ?
H2A_4 C2_4 H2AB_4 107.5 . . ?
O2_4 C3_4 C4_4 110.6(8) . . ?
O2_4 C3_4 H3A_4 109.5 . . ?
C4_4 C3_4 H3A_4 109.5 . . ?
O2_4 C3_4 H3AB_4 109.5 . . ?
C4_4 C3_4 H3AB_4 109.5 . . ?
H3A_4 C3_4 H3AB_4 108.1 . . ?
O3_4 C4_4 C3_4 103.0(7) . . ?
O3_4 C4_4 H4A_4 111.2 . . ?
C3_4 C4_4 H4A_4 111.2 . . ?
O3_4 C4_4 H4AB_4 111.2 . . ?
C3_4 C4_4 H4AB_4 111.2 . . ?
H4A_4 C4_4 H4AB_4 109.1 . . ?
O3_4 C5_4 C6_4 103.0(7) . . ?
O3_4 C5_4 H5A_4 111.2 . . ?
C6_4 C5_4 H5A_4 111.2 . . ?
O3_4 C5_4 H5AB_4 111.2 . . ?
C6_4 C5_4 H5AB_4 111.2 . . ?
H5A_4 C5_4 H5AB_4 109.1 . . ?
O4_4 C6_4 C5_4 101.7(7) . . ?
O4_4 C6_4 H6A_4 111.4 . . ?
C5_4 C6_4 H6A_4 111.4 . . ?
O4_4 C6_4 H6AB_4 111.4 . . ?
C5_4 C6_4 H6AB_4 111.4 . . ?
H6A_4 C6_4 H6AB_4 109.3 . . ?
O4_4 C7_4 C8_4 114.6(8) . . ?
O4_4 C7_4 H7A_4 108.6 . . ?
C8_4 C7_4 H7A_4 108.6 . . ?
O4_4 C7_4 H7AB_4 108.6 . . ?
C8_4 C7_4 H7AB_4 108.6 . . ?
H7A_4 C7_4 H7AB_4 107.6 . . ?
O5_4 C8_4 C7_4 107.4(8) . . ?
O5_4 C8_4 H8A_4 110.2 . . ?
C7_4 C8_4 H8A_4 110.2 . . ?
O5_4 C8_4 H8AB_4 110.2 . . ?
C7_4 C8_4 H8AB_4 110.2 . . ?
H8A_4 C8_4 H8AB_4 108.5 . . ?
O5_4 C9_4 C10_4 112.6(8) . . ?
O5_4 C9_4 H9A_4 109.1 . . ?
C10_4 C9_4 H9A_4 109.1 . . ?
O5_4 C9_4 H9AB_4 109.1 . . ?
C10_4 C9_4 H9AB_4 109.1 . . ?
H9A_4 C9_4 H9AB_4 107.8 . . ?
O1_4 C10_4 C9_4 108.7(8) . . ?
O1_4 C10_4 H10A_4 109.9 . . ?
C9_4 C10_4 H10A_4 109.9 . . ?
O1_4 C10_4 H10B_4 109.9 . . ?
C9_4 C10_4 H10B_4 109.9 . . ?
H10A_4 C10_4 H10B_4 108.3 . . ?
C10_4 O1_4 C1_4 106.9(7) . . ?
C10_4 O1_4 K3 117.1(5) . . ?
C1_4 O1_4 K3 113.5(5) . . ?
C3_4 O2_4 C2_4 114.6(8) . . ?
C3_4 O2_4 K3 122.0(5) . . ?
C2_4 O2_4 K3 106.1(6) . . ?
C5_4 O3_4 C4_4 108.3(6) . . ?
C5_4 O3_4 K3 105.1(5) . . ?
C4_4 O3_4 K3 98.1(5) . . ?
C7_4 O4_4 C6_4 110.8(9) . . ?
C7_4 O4_4 K3 112.1(6) . . ?
C6_4 O4_4 K3 117.6(4) . . ?
C9_4 O5_4 C8_4 109.4(7) . . ?
C9_4 O5_4 K3 113.1(6) . . ?
C8_4 O5_4 K3 119.4(5) . . ?
O1_5 C1_5 C2_5 111.1(14) . . ?
O1_5 C1_5 H1A_5 109.4 . . ?
C2_5 C1_5 H1A_5 109.4 . . ?
O1_5 C1_5 H1AB_5 109.4 . . ?
C2_5 C1_5 H1AB_5 109.4 . . ?
H1A_5 C1_5 H1AB_5 108.0 . . ?
O2_5 C2_5 C1_5 115.7(15) . . ?
O2_5 C2_5 H2A_5 108.4 . . ?
C1_5 C2_5 H2A_5 108.4 . . ?
O2_5 C2_5 H2AB_5 108.4 . . ?
C1_5 C2_5 H2AB_5 108.4 . . ?
H2A_5 C2_5 H2AB_5 107.4 . . ?
O2_5 C3_5 C4_5 113.5(15) . . ?
O2_5 C3_5 H3A_5 108.9 . . ?
C4_5 C3_5 H3A_5 108.9 . . ?
O2_5 C3_5 H3AB_5 108.9 . . ?
C4_5 C3_5 H3AB_5 108.9 . . ?
H3A_5 C3_5 H3AB_5 107.7 . . ?
O3_5 C4_5 C3_5 112.1(14) . . ?
O3_5 C4_5 H4A_5 109.2 . . ?
C3_5 C4_5 H4A_5 109.2 . . ?
O3_5 C4_5 H4AB_5 109.2 . . ?
C3_5 C4_5 H4AB_5 109.2 . . ?
H4A_5 C4_5 H4AB_5 107.9 . . ?
O3_5 C5_5 C6_5 114.9(14) . . ?
O3_5 C5_5 H5A_5 108.6 . . ?
C6_5 C5_5 H5A_5 108.5 . . ?
O3_5 C5_5 H5AB_5 108.6 . . ?
C6_5 C5_5 H5AB_5 108.6 . . ?
H5A_5 C5_5 H5AB_5 107.5 . . ?
O4_5 C6_5 C5_5 112.9(14) . . ?
O4_5 C6_5 H6A_5 109.0 . . ?
C5_5 C6_5 H6A_5 109.0 . . ?
O4_5 C6_5 H6AB_5 109.0 . . ?
C5_5 C6_5 H6AB_5 109.0 . . ?
H6A_5 C6_5 H6AB_5 107.8 . . ?
O4_5 C7_5 C8_5 111.6(10) . . ?
O4_5 C7_5 H7A_5 109.3 . . ?
C8_5 C7_5 H7A_5 109.3 . . ?
O4_5 C7_5 H7AB_5 109.3 . . ?
C8_5 C7_5 H7AB_5 109.3 . . ?
H7A_5 C7_5 H7AB_5 108.0 . . ?
O5_5 C8_5 C7_5 113.8(10) . . ?
O5_5 C8_5 H8A_5 108.8 . . ?
C7_5 C8_5 H8A_5 108.8 . . ?
O5_5 C8_5 H8AB_5 108.8 . . ?
C7_5 C8_5 H8AB_5 108.8 . . ?
H8A_5 C8_5 H8AB_5 107.7 . . ?
O5_5 C9_5 C10_5 112.0(16) . . ?
O5_5 C9_5 H9A_5 109.2 . . ?
C10_5 C9_5 H9A_5 109.2 . . ?
O5_5 C9_5 H9AB_5 109.2 . . ?
C10_5 C9_5 H9AB_5 109.2 . . ?
H9A_5 C9_5 H9AB_5 107.9 . . ?
O1_5 C10_5 C9_5 109.2(17) . . ?
O1_5 C10_5 H10A_5 109.9 . . ?
C9_5 C10_5 H10A_5 109.9 . . ?
O1_5 C10_5 H10B_5 109.8 . . ?
C9_5 C10_5 H10B_5 109.8 . . ?
H10A_5 C10_5 H10B_5 108.3 . . ?
C1_5 O1_5 C10_5 125.9(14) . . ?
C1_5 O1_5 K4 115.1(12) . . ?
C10_5 O1_5 K4 99.0(14) . . ?
C3_5 O2_5 C2_5 115.3(14) . . ?
C3_5 O2_5 K4 109.5(11) . . ?
C2_5 O2_5 K4 127.0(9) . . ?
C4_5 O3_5 C5_5 95.6(12) . . ?
C4_5 O3_5 K4 119.8(10) . . ?
C5_5 O3_5 K4 117.9(10) . . ?
C6_5 O4_5 C7_5 109.3(12) . . ?
C6_5 O4_5 K4 123.8(9) . . ?
C7_5 O4_5 K4 116.7(6) . . ?
C9_5 O5_5 C8_5 112.2(15) . . ?
C9_5 O5_5 K4 127.0(10) . . ?
C8_5 O5_5 K4 113.7(10) . . ?
O1_6 C1_6 C2_6 108.0(10) . . ?
O1_6 C1_6 H1A_6 110.1 . . ?
C2_6 C1_6 H1A_6 110.1 . . ?
O1_6 C1_6 H1AB_6 110.1 . . ?
C2_6 C1_6 H1AB_6 110.1 . . ?
H1A_6 C1_6 H1AB_6 108.4 . . ?
O2_6 C2_6 C1_6 108.7(10) . . ?
O2_6 C2_6 H2A_6 109.9 . . ?
C1_6 C2_6 H2A_6 109.9 . . ?
O2_6 C2_6 H2AB_6 109.9 . . ?
C1_6 C2_6 H2AB_6 109.9 . . ?
H2A_6 C2_6 H2AB_6 108.3 . . ?
O2_6 C3_6 C4_6 107.2(9) . . ?
O2_6 C3_6 H3A_6 110.3 . . ?
C4_6 C3_6 H3A_6 110.3 . . ?
O2_6 C3_6 H3AB_6 110.3 . . ?
C4_6 C3_6 H3AB_6 110.3 . . ?
H3A_6 C3_6 H3AB_6 108.5 . . ?
O3_6 C4_6 C3_6 106.8(8) . . ?
O3_6 C4_6 H4A_6 110.4 . . ?
C3_6 C4_6 H4A_6 110.4 . . ?
O3_6 C4_6 H4AB_6 110.4 . . ?
C3_6 C4_6 H4AB_6 110.4 . . ?
H4A_6 C4_6 H4AB_6 108.6 . . ?
O3_6 C5_6 C6_6 110.4(10) . . ?
O3_6 C5_6 K2 136.8(6) . . ?
C6_6 C5_6 K2 105.6(7) . . ?
O3_6 C5_6 H5A_6 109.6 . . ?
C6_6 C5_6 H5A_6 109.6 . . ?
K2 C5_6 H5A_6 33.5 . . ?
O3_6 C5_6 H5AB_6 109.6 . . ?
C6_6 C5_6 H5AB_6 109.6 . . ?
K2 C5_6 H5AB_6 78.9 . . ?
H5A_6 C5_6 H5AB_6 108.1 . . ?
O4_6 C6_6 C5_6 109.6(9) . . ?
O4_6 C6_6 H6A_6 109.8 . . ?
C5_6 C6_6 H6A_6 109.8 . . ?
O4_6 C6_6 H6AB_6 109.8 . . ?
C5_6 C6_6 H6AB_6 109.8 . . ?
H6A_6 C6_6 H6AB_6 108.2 . . ?
O4_6 C7_6 C8_6 115.3(10) . . ?
O4_6 C7_6 H7A_6 108.4 . . ?
C8_6 C7_6 H7A_6 108.4 . . ?
O4_6 C7_6 H7AB_6 108.4 . . ?
C8_6 C7_6 H7AB_6 108.4 . . ?
H7A_6 C7_6 H7AB_6 107.5 . . ?
O5_6 C8_6 C7_6 106.6(10) . . ?
O5_6 C8_6 H8A_6 110.4 . . ?
C7_6 C8_6 H8A_6 110.4 . . ?
O5_6 C8_6 H8AB_6 110.4 . . ?
C7_6 C8_6 H8AB_6 110.4 . . ?
H8A_6 C8_6 H8AB_6 108.6 . . ?
O5_6 C9_6 C10_6 101.7(10) . . ?
O5_6 C9_6 H9A_6 111.4 . . ?
C10_6 C9_6 H9A_6 111.4 . . ?
O5_6 C9_6 H9AB_6 111.4 . . ?
C10_6 C9_6 H9AB_6 111.4 . . ?
H9A_6 C9_6 H9AB_6 109.3 . . ?
O1_6 C10_6 C9_6 115.1(11) . . ?
O1_6 C10_6 K4 50.3(6) . . ?
C9_6 C10_6 K4 86.9(7) . . ?
O1_6 C10_6 H10A_6 108.5 . . ?
C9_6 C10_6 H10A_6 108.5 . . ?
K4 C10_6 H10A_6 80.4 . . ?
O1_6 C10_6 H10B_6 108.5 . . ?
C9_6 C10_6 H10B_6 108.5 . . ?
K4 C10_6 H10B_6 158.5 . . ?
H10A_6 C10_6 H10B_6 107.5 . . ?
C10_6 O1_6 C1_6 113.8(11) . . ?
C10_6 O1_6 K4 107.3(8) . . ?
C1_6 O1_6 K4 129.1(7) . . ?
C3_6 O2_6 C2_6 121.1(9) . . ?
C3_6 O2_6 K4 99.7(7) . . ?
C2_6 O2_6 K4 99.2(7) . . ?
C4_6 O3_6 C5_6 108.9(8) . . ?
C4_6 O3_6 K4 128.4(6) . . ?
C5_6 O3_6 K4 112.9(6) . . ?
C6_6 O4_6 C7_6 110.8(9) . . ?
C6_6 O4_6 K4 117.5(7) . . ?
C7_6 O4_6 K4 115.7(6) . . ?
C8_6 O5_6 C9_6 117.2(10) . . ?
C8_6 O5_6 K4 117.9(7) . . ?
C9_6 O5_6 K4 119.6(8) . . ?
O1_7 C1_7 C2_7 108.4(13) . . ?
O1_7 C1_7 H1A_7 110.0 . . ?
C2_7 C1_7 H1A_7 110.0 . . ?
O1_7 C1_7 H1AB_7 110.1 . . ?
C2_7 C1_7 H1AB_7 110.1 . . ?
H1A_7 C1_7 H1AB_7 108.4 . . ?
O2_7 C2_7 C1_7 121.3(14) . . ?
O2_7 C2_7 H2A_7 107.0 . . ?
C1_7 C2_7 H2A_7 107.0 . . ?
O2_7 C2_7 H2AB_7 107.0 . . ?
C1_7 C2_7 H2AB_7 107.0 . . ?
H2A_7 C2_7 H2AB_7 106.7 . . ?
O2_7 C3_7 C4_7 100.2(12) . . ?
O2_7 C3_7 H3A_7 111.7 . . ?
C4_7 C3_7 H3A_7 111.7 . . ?
O2_7 C3_7 H3AB_7 111.7 . . ?
C4_7 C3_7 H3AB_7 111.7 . . ?
H3A_7 C3_7 H3AB_7 109.5 . . ?
O3_7 C4_7 C3_7 102.3(14) . . ?
O3_7 C4_7 K3 74.1(9) . . ?
C3_7 C4_7 K3 96.9(10) . . ?
O3_7 C4_7 H4A_7 111.3 . . ?
C3_7 C4_7 H4A_7 111.3 . . ?
K3 C4_7 H4A_7 44.7 . . ?
O3_7 C4_7 H4AB_7 111.3 . . ?
C3_7 C4_7 H4AB_7 111.3 . . ?
K3 C4_7 H4AB_7 148.6 . . ?
H4A_7 C4_7 H4AB_7 109.2 . . ?
O3_7 C5_7 C6_7 101.1(13) . . ?
O3_7 C5_7 H5A_7 111.6 . . ?
C6_7 C5_7 H5A_7 111.6 . . ?
O3_7 C5_7 H5AB_7 111.6 . . ?
C6_7 C5_7 H5AB_7 111.6 . . ?
H5A_7 C5_7 H5AB_7 109.4 . . ?
O4_7 C6_7 C5_7 102.4(14) . . ?
O4_7 C6_7 H6A_7 111.3 . . ?
C5_7 C6_7 H6A_7 111.3 . . ?
O4_7 C6_7 H6AB_7 111.3 . . ?
C5_7 C6_7 H6AB_7 111.3 . . ?
H6A_7 C6_7 H6AB_7 109.2 . . ?
O4_7 C7_7 C8_7 118.2(16) . . ?
O4_7 C7_7 H7A_7 107.8 . . ?
C8_7 C7_7 H7A_7 107.8 . . ?
O4_7 C7_7 H7AB_7 107.8 . . ?
C8_7 C7_7 H7AB_7 107.8 . . ?
H7A_7 C7_7 H7AB_7 107.1 . . ?
O5_7 C8_7 C7_7 102.2(13) . . ?
O5_7 C8_7 H8A_7 111.3 . . ?
C7_7 C8_7 H8A_7 111.3 . . ?
O5_7 C8_7 H8AB_7 111.3 . . ?
C7_7 C8_7 H8AB_7 111.3 . . ?
H8A_7 C8_7 H8AB_7 109.2 . . ?
O5_7 C9_7 C10_7 98.5(13) . . ?
O5_7 C9_7 H9A_7 112.1 . . ?
C10_7 C9_7 H9A_7 112.1 . . ?
O5_7 C9_7 H9AB_7 112.1 . . ?
C10_7 C9_7 H9AB_7 112.1 . . ?
H9A_7 C9_7 H9AB_7 109.7 . . ?
O1_7 C10_7 C9_7 105.6(14) . . ?
O1_7 C10_7 K3 50.0(9) . . ?
C9_7 C10_7 K3 84.8(10) . . ?
O1_7 C10_7 H10A_7 110.6 . . ?
C9_7 C10_7 H10A_7 110.6 . . ?
K3 C10_7 H10A_7 76.8 . . ?
O1_7 C10_7 H10B_7 110.6 . . ?
C9_7 C10_7 H10B_7 110.6 . . ?
K3 C10_7 H10B_7 159.2 . . ?
H10A_7 C10_7 H10B_7 108.8 . . ?
C10_7 O1_7 C1_7 122.2(15) . . ?
C10_7 O1_7 K3 107.5(11) . . ?
C1_7 O1_7 K3 128.8(10) . . ?
C2_7 O2_7 C3_7 119.2(16) . . ?
C2_7 O2_7 K3 117.7(11) . . ?
C3_7 O2_7 K3 118.7(10) . . ?
C4_7 O3_7 C5_7 117.7(10) . . ?
C4_7 O3_7 K3 80.7(10) . . ?
C5_7 O3_7 K3 96.8(9) . . ?
C6_7 O4_7 C7_7 106.2(14) . . ?
C6_7 O4_7 K3 119.4(10) . . ?
C7_7 O4_7 K3 113.4(10) . . ?
C9_7 O5_7 C8_7 107.2(16) . . ?
C9_7 O5_7 K3 119.5(11) . . ?
C8_7 O5_7 K3 126.9(13) . . ?
O1_8 C1_8 C2_8 91.9(11) . . ?
O1_8 C1_8 H1A_8 113.3 . . ?
C2_8 C1_8 H1A_8 113.3 . . ?
O1_8 C1_8 H1AB_8 113.3 . . ?
C2_8 C1_8 H1AB_8 113.3 . . ?
H1A_8 C1_8 H1AB_8 110.6 . . ?
O2_8 C2_8 C1_8 110.3(12) . . ?
O2_8 C2_8 K3 50.7(9) . . ?
C1_8 C2_8 K3 86.8(9) . . ?
O2_8 C2_8 H2A_8 109.6 . . ?
C1_8 C2_8 H2A_8 109.6 . . ?
K3 C2_8 H2A_8 76.9 . . ?
O2_8 C2_8 H2AB_8 109.6 . . ?
C1_8 C2_8 H2AB_8 109.6 . . ?
K3 C2_8 H2AB_8 159.0 . . ?
H2A_8 C2_8 H2AB_8 108.1 . . ?
O2_8 C3_8 C4_8 122.8(13) . . ?
O2_8 C3_8 H3A_8 106.6 . . ?
C4_8 C3_8 H3A_8 106.6 . . ?
O2_8 C3_8 H3AB_8 106.6 . . ?
C4_8 C3_8 H3AB_8 106.6 . . ?
H3A_8 C3_8 H3AB_8 106.6 . . ?
O3_8 C4_8 C3_8 112.8(11) . . ?
O3_8 C4_8 K1 158.6(9) . . ?
C3_8 C4_8 K1 83.8(8) . . ?
O3_8 C4_8 H4A_8 109.0 . . ?
C3_8 C4_8 H4A_8 109.0 . . ?
K1 C4_8 H4A_8 75.9 . . ?
O3_8 C4_8 H4AB_8 109.0 . . ?
C3_8 C4_8 H4AB_8 109.0 . . ?
K1 C4_8 H4AB_8 50.7 . . ?
H4A_8 C4_8 H4AB_8 107.8 . . ?
O3_8 C5_8 C6_8 114.8(15) . . ?
O3_8 C5_8 K3 47.6(7) . . ?
C6_8 C5_8 K3 76.0(9) . . ?
O3_8 C5_8 H5A_8 108.6 . . ?
C6_8 C5_8 H5A_8 108.6 . . ?
K3 C5_8 H5A_8 97.7 . . ?
O3_8 C5_8 H5B_8 108.6 . . ?
C6_8 C5_8 H5B_8 108.6 . . ?
K3 C5_8 H5B_8 150.7 . . ?
H5A_8 C5_8 H5B_8 107.5 . . ?
O4_8 C6_8 C5_8 107.6(13) . . ?
O4_8 C6_8 K3 46.8(8) . . ?
C5_8 C6_8 K3 78.3(9) . . ?
O4_8 C6_8 H6A_8 110.2 . . ?
C5_8 C6_8 H6A_8 110.2 . . ?
K3 C6_8 H6A_8 87.8 . . ?
O4_8 C6_8 H6B_8 110.2 . . ?
C5_8 C6_8 H6B_8 110.2 . . ?
K3 C6_8 H6B_8 156.4 . . ?
H6A_8 C6_8 H6B_8 108.5 . . ?
O4_8 C7_8 C8_8 110.4(15) . . ?
O4_8 C7_8 H7A_8 109.6 . . ?
C8_8 C7_8 H7A_8 109.6 . . ?
O4_8 C7_8 H7AB_8 109.6 . . ?
C8_8 C7_8 H7AB_8 109.6 . . ?
H7A_8 C7_8 H7AB_8 108.1 . . ?
O5_8 C8_8 C7_8 96.7(11) . . ?
O5_8 C8_8 H8A_8 112.4 . . ?
C7_8 C8_8 H8A_8 112.4 . . ?
O5_8 C8_8 H8AB_8 112.4 . . ?
C7_8 C8_8 H8AB_8 112.4 . . ?
H8A_8 C8_8 H8AB_8 110.0 . . ?
O5_8 C9_8 C10_8 102.9(12) . . ?
O5_8 C9_8 H9A_8 111.2 . . ?
C10_8 C9_8 H9A_8 111.2 . . ?
O5_8 C9_8 H9AB_8 111.2 . . ?
C10_8 C9_8 H9AB_8 111.2 . . ?
H9A_8 C9_8 H9AB_8 109.1 . . ?
O1_8 C10_8 C9_8 103.3(15) . . ?
O1_8 C10_8 K3 64.5(9) . . ?
C9_8 C10_8 K3 104.1(9) . . ?
O1_8 C10_8 H10A_8 111.1 . . ?
C9_8 C10_8 H10A_8 111.1 . . ?
K3 C10_8 H10A_8 50.4 . . ?
O1_8 C10_8 H10B_8 111.1 . . ?
C9_8 C10_8 H10B_8 111.1 . . ?
K3 C10_8 H10B_8 144.3 . . ?
H10A_8 C10_8 H10B_8 109.1 . . ?
C10_8 O1_8 C1_8 147.6(18) . . ?
C10_8 O1_8 K3 91.9(10) . . ?
C1_8 O1_8 K3 104.7(10) . . ?
C3_8 O2_8 C2_8 111.6(15) . . ?
C3_8 O2_8 K3 113.2(9) . . ?
C2_8 O2_8 K3 106.4(11) . . ?
C4_8 O3_8 C5_8 100.0(12) . . ?
C4_8 O3_8 K3 123.1(8) . . ?
C5_8 O3_8 K3 109.4(10) . . ?
C6_8 O4_8 C7_8 112.2(15) . . ?
C6_8 O4_8 K3 110.4(11) . . ?
C7_8 O4_8 K3 124.3(9) . . ?
C9_8 O5_8 C8_8 123.5(14) . . ?
C9_8 O5_8 K3 112.7(8) . . ?
C8_8 O5_8 K3 91.3(11) . . ?
O1_9 C1_9 H1A_9 109.5 . . ?
O1_9 C1_9 H1B_9 109.5 . . ?
H1A_9 C1_9 H1B_9 109.5 . . ?
O1_9 C1_9 H1C_9 109.5 . . ?
H1A_9 C1_9 H1C_9 109.5 . . ?
H1B_9 C1_9 H1C_9 109.5 . . ?
C1_9 O1_9 C2_9 111.7(4) . . ?
C1_9 O1_9 K2 109.3(3) . . ?
C2_9 O1_9 K2 128.3(4) . . ?
O1_9 C2_9 C3_9 110.2(5) . . ?
O1_9 C2_9 H2A_9 109.6 . . ?
C3_9 C2_9 H2A_9 109.6 . . ?
O1_9 C2_9 H2AB_9 109.6 . . ?
C3_9 C2_9 H2AB_9 109.6 . . ?
H2A_9 C2_9 H2AB_9 108.1 . . ?
C3_9 O2_9 C4_9 109.8(5) . . ?
O2_9 C3_9 C2_9 109.8(5) . . ?
O2_9 C3_9 H3A_9 109.7 . . ?
C2_9 C3_9 H3A_9 109.7 . . ?
O2_9 C3_9 H3AB_9 109.7 . . ?
C2_9 C3_9 H3AB_9 109.7 . . ?
H3A_9 C3_9 H3AB_9 108.2 . . ?
O2_9 C4_9 H4A_9 109.5 . . ?
O2_9 C4_9 H4B_9 109.5 . . ?
H4A_9 C4_9 H4B_9 109.5 . . ?
O2_9 C4_9 H4C_9 109.5 . . ?
H4A_9 C4_9 H4C_9 109.5 . . ?
H4B_9 C4_9 H4C_9 109.5 . . ?
O1_10 C1_10 H1A_10 109.5 . . ?
O1_10 C1_10 H1B_10 109.5 . . ?
H1A_10 C1_10 H1B_10 109.5 . . ?
O1_10 C1_10 H1C_10 109.5 . . ?
H1A_10 C1_10 H1C_10 109.5 . . ?
H1B_10 C1_10 H1C_10 109.5 . . ?
C2_10 O1_10 C1_10 111.8(13) . . ?
O1_10 C2_10 C3_10 109.8(12) . . ?
O1_10 C2_10 H2A_10 109.7 . . ?
C3_10 C2_10 H2A_10 109.7 . . ?
O1_10 C2_10 H2B_10 109.7 . . ?
C3_10 C2_10 H2B_10 109.7 . . ?
H2A_10 C2_10 H2B_10 108.2 . . ?
C3_10 O2_10 C4_10 109.4(12) . . ?
O2_10 C3_10 C2_10 106.8(9) . . ?
O2_10 C3_10 H3A_10 110.4 . . ?
C2_10 C3_10 H3A_10 110.4 . . ?
O2_10 C3_10 H3AB_10 110.4 . . ?
C2_10 C3_10 H3AB_10 110.4 . . ?
H3A_10 C3_10 H3AB_10 108.6 . . ?
O2_10 C4_10 H4A_10 109.5 . . ?
O2_10 C4_10 H4B_10 109.5 . . ?
H4A_10 C4_10 H4B_10 109.5 . . ?
O2_10 C4_10 H4C_10 109.5 . . ?
H4A_10 C4_10 H4C_10 109.5 . . ?
H4B_10 C4_10 H4C_10 109.5 . . ?
O1_11 C1_11 C2_11 98.3(9) . . ?
O1_11 C1_11 K4 53.1(6) . . ?
C2_11 C1_11 K4 87.9(6) . . ?
O1_11 C1_11 H1A_11 112.1 . . ?
C2_11 C1_11 H1A_11 112.1 . . ?
K4 C1_11 H1A_11 157.8 . . ?
O1_11 C1_11 H1AB_11 112.1 . . ?
C2_11 C1_11 H1AB_11 112.1 . . ?
K4 C1_11 H1AB_11 68.5 . . ?
H1A_11 C1_11 H1AB_11 109.7 . . ?
O2_11 C2_11 C1_11 109.7(10) . . ?
O2_11 C2_11 H2A_11 109.7 . . ?
C1_11 C2_11 H2A_11 109.7 . . ?
O2_11 C2_11 H2AB_11 109.7 . . ?
C1_11 C2_11 H2AB_11 109.7 . . ?
H2A_11 C2_11 H2AB_11 108.2 . . ?
O2_11 C3_11 C4_11 105.0(9) . . ?
O2_11 C3_11 H3A_11 110.8 . . ?
C4_11 C3_11 H3A_11 110.8 . . ?
O2_11 C3_11 H3AB_11 110.8 . . ?
C4_11 C3_11 H3AB_11 110.8 . . ?
H3A_11 C3_11 H3AB_11 108.8 . . ?
O3_11 C4_11 C3_11 113.5(9) . . ?
O3_11 C4_11 H4A_11 108.9 . . ?
C3_11 C4_11 H4A_11 108.9 . . ?
O3_11 C4_11 H4AB_11 108.9 . . ?
C3_11 C4_11 H4AB_11 108.9 . . ?
H4A_11 C4_11 H4AB_11 107.7 . . ?
O3_11 C5_11 C6_11 118.0(10) . . ?
O3_11 C5_11 H5A_11 107.8 . . ?
C6_11 C5_11 H5A_11 107.8 . . ?
O3_11 C5_11 H5AB_11 107.8 . . ?
C6_11 C5_11 H5AB_11 107.8 . . ?
H5A_11 C5_11 H5AB_11 107.2 . . ?
O4_11 C6_11 C5_11 111.1(9) . . ?
O4_11 C6_11 H6A_11 109.4 . . ?
C5_11 C6_11 H6A_11 109.4 . . ?
O4_11 C6_11 H6AB_11 109.4 . . ?
C5_11 C6_11 H6AB_11 109.4 . . ?
H6A_11 C6_11 H6AB_11 108.0 . . ?
O4_11 C7_11 C8_11 113.9(10) . . ?
O4_11 C7_11 H7A_11 108.8 . . ?
C8_11 C7_11 H7A_11 108.8 . . ?
O4_11 C7_11 H7AB_11 108.8 . . ?
C8_11 C7_11 H7AB_11 108.8 . . ?
H7A_11 C7_11 H7AB_11 107.7 . . ?
O5_11 C8_11 C7_11 104.9(9) . . ?
O5_11 C8_11 H8A_11 110.8 . . ?
C7_11 C8_11 H8A_11 110.8 . . ?
O5_11 C8_11 H8AB_11 110.8 . . ?
C7_11 C8_11 H8AB_11 110.8 . . ?
H8A_11 C8_11 H8AB_11 108.9 . . ?
O5_11 C9_11 C10_11 87.9(8) . . ?
O5_11 C9_11 K4 56.4(7) . . ?
C10_11 C9_11 K4 89.8(7) . . ?
O5_11 C9_11 H9A_11 114.0 . . ?
C10_11 C9_11 H9A_11 114.0 . . ?
K4 C9_11 H9A_11 154.9 . . ?
O5_11 C9_11 H9AB_11 114.0 . . ?
C10_11 C9_11 H9AB_11 114.0 . . ?
K4 C9_11 H9AB_11 62.0 . . ?
H9A_11 C9_11 H9AB_11 111.2 . . ?
O1_11 C10_11 C9_11 102.3(10) . . ?
O1_11 C10_11 H10A_11 111.3 . . ?
C9_11 C10_11 H10A_11 111.3 . . ?
O1_11 C10_11 H10B_11 111.3 . . ?
C9_11 C10_11 H10B_11 111.3 . . ?
H10A_11 C10_11 H10B_11 109.2 . . ?
C10_11 O1_11 C1_11 135.9(10) . . ?
C10_11 O1_11 K4 120.9(6) . . ?
C1_11 O1_11 K4 103.2(8) . . ?
C3_11 O2_11 C2_11 107.3(10) . . ?
C3_11 O2_11 K4 105.6(7) . . ?
C2_11 O2_11 K4 109.1(7) . . ?
C4_11 O3_11 C5_11 106.9(9) . . ?
C4_11 O3_11 K4 111.1(6) . . ?
C5_11 O3_11 K4 122.3(7) . . ?
C6_11 O4_11 C7_11 100.0(9) . . ?
C6_11 O4_11 K4 121.9(6) . . ?
C7_11 O4_11 K4 110.7(6) . . ?
C8_11 O5_11 C9_11 113.0(8) . . ?
C8_11 O5_11 K4 113.1(8) . . ?
C9_11 O5_11 K4 99.6(9) . . ?

_refine_diff_density_max         0.851
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.059



####################################################################### 
# 
# 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_a_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2061471'
loop_
_audit_author_name
_audit_author_address
'Haiyan Cui'
;Nanjing  University
China
;
_audit_update_record             
;
2021-02-06 deposited with the CCDC.	2021-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H46 K O10'
_chemical_formula_weight         677.83

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.0229(5)
_cell_length_b                   22.4041(14)
_cell_length_c                   24.5984(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4421.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7112
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      22.12

_exptl_crystal_description       Prism
_exptl_crystal_colour            Black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.018
_exptl_crystal_F_000             1444
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.164
_shelx_estimated_absorpt_T_min   0.974
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33362
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0490
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_full        25.007
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7772
_reflns_number_gt                6711
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_max     0.998
_reflns_Friedel_fraction_full    0.998

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1047P)²+1.1455P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2525 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.010(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         7772
_refine_ls_number_parameters     593
_refine_ls_number_restraints     216
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0551
_refine_ls_wR_factor_ref         0.1649
_refine_ls_wR_factor_gt          0.1542
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C2 C 0.3998(5) 0.44869(16) 0.58571(16) 0.0336(8) Uani 1 1 d . . . . .
C3 C 0.4079(5) 0.40610(17) 0.63043(16) 0.0347(9) Uani 1 1 d . . . . .
C4 C 0.4568(5) 0.42717(16) 0.68424(15) 0.0319(8) Uani 1 1 d . . . . .
C5 C 0.4993(5) 0.48706(16) 0.69429(15) 0.0325(8) Uani 1 1 d . . . . .
C6 C 0.4920(5) 0.53007(16) 0.65001(15) 0.0313(8) Uani 1 1 d . . . . .
C7 C 0.4453(5) 0.51135(16) 0.59726(15) 0.0332(8) Uani 1 1 d . . . . .
C8 C 0.4413(5) 0.55360(17) 0.55485(16) 0.0374(9) Uani 1 1 d . . . . .
H8 H 0.411440 0.540933 0.520186 0.045 Uiso 1 1 calc R U . . .
C9 C 0.4802(6) 0.61334(17) 0.56269(16) 0.0401(9) Uani 1 1 d . . . . .
C10 C 0.5248(6) 0.63108(18) 0.61475(16) 0.0446(10) Uani 1 1 d . . . . .
H10 H 0.550819 0.670920 0.621142 0.054 Uiso 1 1 calc R U . . .
C11 C 0.5314(6) 0.59077(17) 0.65743(15) 0.0382(9) Uani 1 1 d . . . . .
C12 C 0.5804(7) 0.61206(18) 0.71261(17) 0.0493(12) Uani 1 1 d . . . . .
C13 C 0.6016(6) 0.56552(18) 0.75780(16) 0.0438(10) Uani 1 1 d . . . . .
C14 C 0.5511(5) 0.50344(17) 0.74683(15) 0.0355(8) Uani 1 1 d . . . . .
C15 C 0.5565(6) 0.46168(18) 0.78870(16) 0.0421(10) Uani 1 1 d . . . . .
H15 H 0.591714 0.473450 0.823092 0.051 Uiso 1 1 calc R U . . .
C16 C 0.5100(6) 0.40249(17) 0.77993(17) 0.0414(9) Uani 1 1 d . . . . .
C17 C 0.4648(5) 0.38636(17) 0.72778(16) 0.0376(9) Uani 1 1 d . . . . .
H17 H 0.438349 0.346621 0.721063 0.045 Uiso 1 1 calc R U . . .
C18 C 0.4781(7) 0.6569(2) 0.51461(17) 0.0502(11) Uani 1 1 d . . . . .
C19 C 0.3274(11) 0.6482(3) 0.4783(3) 0.096(2) Uani 1 1 d . . . . .
H19A H 0.227770 0.656066 0.498696 0.143 Uiso 1 1 calc R U . . .
H19B H 0.325320 0.607767 0.465316 0.143 Uiso 1 1 calc R U . . .
H19C H 0.333817 0.675050 0.448038 0.143 Uiso 1 1 calc R U . . .
C20 C 0.6328(12) 0.6447(4) 0.4801(3) 0.116(3) Uani 1 1 d . . . . .
H20A H 0.634286 0.671288 0.449527 0.174 Uiso 1 1 calc R U . . .
H20B H 0.630365 0.604155 0.467451 0.174 Uiso 1 1 calc R U . . .
H20C H 0.730999 0.650888 0.501694 0.174 Uiso 1 1 calc R U . . .
C21 C 0.4795(13) 0.7213(2) 0.5335(2) 0.097(3) Uani 1 1 d . . . . .
H21A H 0.473234 0.747293 0.502559 0.145 Uiso 1 1 calc R U . . .
H21B H 0.580553 0.729071 0.553165 0.145 Uiso 1 1 calc R U . . .
H21C H 0.385485 0.728325 0.556818 0.145 Uiso 1 1 calc R U . . .
C22 C 0.5158(7) 0.3553(2) 0.82522(18) 0.0493(11) Uani 1 1 d . . . . .
C23 C 0.5280(9) 0.3831(2) 0.88107(18) 0.0644(15) Uani 1 1 d . . . . .
H23A H 0.530163 0.352222 0.908104 0.097 Uiso 1 1 calc R U . . .
H23B H 0.433348 0.408464 0.887116 0.097 Uiso 1 1 calc R U . . .
H23C H 0.628334 0.406329 0.883451 0.097 Uiso 1 1 calc R U . . .
C24 C 0.6637(10) 0.3141(3) 0.8155(3) 0.094(2) Uani 1 1 d . . . . .
H24A H 0.659324 0.298930 0.779022 0.141 Uiso 1 1 calc R U . . .
H24B H 0.659687 0.281492 0.840742 0.141 Uiso 1 1 calc R U . . .
H24C H 0.765445 0.335992 0.820545 0.141 Uiso 1 1 calc R U . . .
C25 C 0.3562(10) 0.3180(3) 0.8247(2) 0.0789(19) Uani 1 1 d . . . . .
H25A H 0.344593 0.298746 0.790085 0.118 Uiso 1 1 calc R U . . .
H25B H 0.261912 0.343497 0.830988 0.118 Uiso 1 1 calc R U . . .
H25C H 0.361757 0.288351 0.852860 0.118 Uiso 1 1 calc R U . . .
C26 C 0.0390(15) 0.4533(5) 0.4593(5) 0.061(3) Uani 0.534(8) 1 d . U P A 1
H26A H 0.155460 0.460034 0.467847 0.073 Uiso 0.534(8) 1 calc R U P A 1
H26B H -0.008218 0.490500 0.446316 0.073 Uiso 0.534(8) 1 calc R U P A 1
C27 C 0.0242(14) 0.4057(6) 0.4154(5) 0.057(3) Uani 0.534(8) 1 d . U P A 1
H27A H -0.092467 0.398501 0.407358 0.069 Uiso 0.534(8) 1 calc R U P A 1
H27B H 0.078157 0.419401 0.382430 0.069 Uiso 0.534(8) 1 calc R U P A 1
C28 C 0.0632(12) 0.3039(5) 0.3968(4) 0.047(2) Uani 0.534(8) 1 d . U P A 1
H28A H 0.104536 0.312757 0.360682 0.056 Uiso 0.534(8) 1 calc R U P A 1
H28B H -0.056184 0.297586 0.394502 0.056 Uiso 0.534(8) 1 calc R U P A 1
C29 C 0.1452(14) 0.2491(5) 0.4179(4) 0.044(2) Uani 0.534(8) 1 d . U P A 1
H29A H 0.124144 0.215985 0.393389 0.053 Uiso 0.534(8) 1 calc R U P A 1
H29B H 0.264688 0.255222 0.419926 0.053 Uiso 0.534(8) 1 calc R U P A 1
C30 C 0.1533(12) 0.1796(4) 0.4897(4) 0.044(2) Uani 0.534(8) 1 d . U P A 1
H30A H 0.129471 0.147729 0.464220 0.053 Uiso 0.534(8) 1 calc R U P A 1
H30B H 0.273342 0.183417 0.492848 0.053 Uiso 0.534(8) 1 calc R U P A 1
C31 C 0.0823(12) 0.1650(4) 0.5428(4) 0.0407(19) Uani 0.534(8) 1 d . U P A 1
H31A H -0.037928 0.161820 0.539851 0.049 Uiso 0.534(8) 1 calc R U P A 1
H31B H 0.125499 0.126957 0.555150 0.049 Uiso 0.534(8) 1 calc R U P A 1
C32 C 0.0772(13) 0.1935(5) 0.6359(5) 0.050(2) Uani 0.534(8) 1 d . U P A 1
H32A H 0.143061 0.159752 0.647988 0.060 Uiso 0.534(8) 1 calc R U P A 1
H32B H -0.039645 0.182525 0.637120 0.060 Uiso 0.534(8) 1 calc R U P A 1
C33 C 0.0076(14) 0.3406(5) 0.6919(4) 0.055(3) Uani 0.534(8) 1 d . U P A 1
H33A H 0.121998 0.354042 0.695633 0.066 Uiso 0.534(8) 1 calc R U P A 1
H33B H -0.032892 0.329039 0.727527 0.066 Uiso 0.534(8) 1 calc R U P A 1
C34 C -0.0981(14) 0.3901(5) 0.6695(4) 0.051(2) Uani 0.534(8) 1 d . U P A 1
H34A H -0.209817 0.375152 0.663032 0.061 Uiso 0.534(8) 1 calc R U P A 1
H34B H -0.105526 0.421849 0.696162 0.061 Uiso 0.534(8) 1 calc R U P A 1
C35 C -0.1376(13) 0.4570(4) 0.5943(4) 0.045(2) Uani 0.534(8) 1 d . U P A 1
H35A H -0.159777 0.489626 0.619215 0.053 Uiso 0.534(8) 1 calc R U P A 1
H35B H -0.243143 0.438868 0.584437 0.053 Uiso 0.534(8) 1 calc R U P A 1
C36 C -0.0527(13) 0.4799(4) 0.5449(5) 0.047(2) Uani 0.534(8) 1 d . U P A 1
H36A H -0.113399 0.513878 0.530483 0.057 Uiso 0.534(8) 1 calc R U P A 1
H36B H 0.059253 0.492897 0.553950 0.057 Uiso 0.534(8) 1 calc R U P A 1
C1 C 0.1100(13) 0.2486(5) 0.6729(4) 0.046(2) Uani 0.534(8) 1 d . U P A 1
H1A H 0.091672 0.238300 0.710739 0.055 Uiso 0.534(8) 1 calc R U P A 1
H1B H 0.224084 0.262209 0.668771 0.055 Uiso 0.534(8) 1 calc R U P A 1
K1 K 0.14412(12) 0.33184(4) 0.54647(4) 0.0424(2) Uani 1 1 d . . . . .
O1 O 0.3576(4) 0.43300(12) 0.53879(10) 0.0410(6) Uani 1 1 d . . . . .
O2 O 0.3739(4) 0.35172(11) 0.62272(11) 0.0419(7) Uani 1 1 d . . . . .
O3 O 0.6057(7) 0.66368(14) 0.72309(13) 0.0879(16) Uani 1 1 d . . . . .
O4 O 0.6621(5) 0.58196(14) 0.80067(12) 0.0608(10) Uani 1 1 d . . . . .
O5 O -0.0462(9) 0.4344(3) 0.5060(3) 0.0479(18) Uani 0.534(8) 1 d . U P A 1
O6 O 0.0981(9) 0.3535(4) 0.4329(3) 0.0486(18) Uani 0.534(8) 1 d . U P A 1
O7 O 0.0828(9) 0.2357(3) 0.4694(3) 0.0419(17) Uani 0.534(8) 1 d . U P A 1
O8 O 0.1246(9) 0.2105(3) 0.5807(3) 0.0429(18) Uani 0.534(8) 1 d . U P A 1
O9 O 0.0002(10) 0.2926(4) 0.6569(3) 0.049(2) Uani 0.534(8) 1 d . U P A 1
O10 O -0.0329(9) 0.4137(3) 0.6200(3) 0.0464(17) Uani 0.534(8) 1 d . U P A 1
C30' C 0.1483(17) 0.1689(5) 0.5146(6) 0.055(3) Uani 0.466(8) 1 d . U P A 2
H30C H 0.268467 0.171370 0.518190 0.065 Uiso 0.466(8) 1 calc R U P A 2
H30D H 0.122419 0.133324 0.493693 0.065 Uiso 0.466(8) 1 calc R U P A 2
C31' C 0.0730(15) 0.1640(5) 0.5687(6) 0.054(3) Uani 0.466(8) 1 d . U P A 2
H31C H -0.047019 0.160131 0.565285 0.065 Uiso 0.466(8) 1 calc R U P A 2
H31D H 0.115023 0.128665 0.586922 0.065 Uiso 0.466(8) 1 calc R U P A 2
C33' C -0.0183(17) 0.3650(6) 0.6823(5) 0.051(3) Uani 0.466(8) 1 d . U P A 2
H33C H 0.095165 0.379478 0.685707 0.061 Uiso 0.466(8) 1 calc R U P A 2
H33D H -0.063437 0.359218 0.718537 0.061 Uiso 0.466(8) 1 calc R U P A 2
C28' C 0.0884(15) 0.2748(6) 0.4043(4) 0.045(2) Uani 0.466(8) 1 d . U P A 2
H28C H 0.136047 0.276523 0.368132 0.054 Uiso 0.466(8) 1 calc R U P A 2
H28D H -0.030449 0.267844 0.400791 0.054 Uiso 0.466(8) 1 calc R U P A 2
O5' O -0.0377(12) 0.4267(4) 0.4846(4) 0.056(2) Uani 0.466(8) 1 d . U P A 2
C34' C -0.1224(16) 0.4094(6) 0.6516(5) 0.055(3) Uani 0.466(8) 1 d . U P A 2
H34C H -0.231628 0.392518 0.644496 0.066 Uiso 0.466(8) 1 calc R U P A 2
H34D H -0.136902 0.445116 0.673276 0.066 Uiso 0.466(8) 1 calc R U P A 2
O10' O -0.0395(11) 0.4251(4) 0.5986(4) 0.055(2) Uani 0.466(8) 1 d . U P A 2
O7' O 0.0887(11) 0.2201(4) 0.4863(4) 0.049(2) Uani 0.466(8) 1 d . U P A 2
C32' C 0.0702(18) 0.2122(7) 0.6551(6) 0.063(3) Uani 0.466(8) 1 d . U P A 2
H32C H 0.143585 0.183842 0.672955 0.076 Uiso 0.466(8) 1 calc R U P A 2
H32D H -0.043052 0.197488 0.658561 0.076 Uiso 0.466(8) 1 calc R U P A 2
C29' C 0.1660(15) 0.2248(5) 0.4354(5) 0.052(3) Uani 0.466(8) 1 d . U P A 2
H29C H 0.152906 0.187744 0.415482 0.062 Uiso 0.466(8) 1 calc R U P A 2
H29D H 0.284182 0.232297 0.440078 0.062 Uiso 0.466(8) 1 calc R U P A 2
C35' C -0.1280(17) 0.4673(5) 0.5678(6) 0.053(3) Uani 0.466(8) 1 d . U P A 2
H35C H -0.139522 0.504077 0.588243 0.063 Uiso 0.466(8) 1 calc R U P A 2
H35D H -0.238613 0.452251 0.559708 0.063 Uiso 0.466(8) 1 calc R U P A 2
C36' C -0.0383(18) 0.4785(6) 0.5178(6) 0.064(3) Uani 0.466(8) 1 d . U P A 2
H36C H -0.090612 0.511165 0.498339 0.077 Uiso 0.466(8) 1 calc R U P A 2
H36D H 0.075487 0.489976 0.526078 0.077 Uiso 0.466(8) 1 calc R U P A 2
O6' O 0.1159(11) 0.3295(4) 0.4313(3) 0.055(2) Uani 0.466(8) 1 d . U P A 2
C26' C 0.0562(16) 0.4338(6) 0.4381(6) 0.055(3) Uani 0.466(8) 1 d . U P A 2
H26C H 0.171934 0.440457 0.447701 0.066 Uiso 0.466(8) 1 calc R U P A 2
H26D H 0.016968 0.468320 0.417979 0.066 Uiso 0.466(8) 1 calc R U P A 2
C1' C 0.084(2) 0.2720(7) 0.6832(6) 0.073(4) Uani 0.466(8) 1 d . U P A 2
H1'A H 0.048021 0.268848 0.720688 0.088 Uiso 0.466(8) 1 calc R U P A 2
H1'B H 0.198503 0.285897 0.682592 0.088 Uiso 0.466(8) 1 calc R U P A 2
O9' O -0.0208(13) 0.3122(5) 0.6541(4) 0.056(3) Uani 0.466(8) 1 d . U P A 2
O8' O 0.1124(12) 0.2158(4) 0.5998(4) 0.054(3) Uani 0.466(8) 1 d . U P A 2
C27' C 0.0420(17) 0.3790(6) 0.4033(5) 0.059(3) Uani 0.466(8) 1 d . U P A 2
H27C H -0.074365 0.370628 0.395809 0.070 Uiso 0.466(8) 1 calc R U P A 2
H27D H 0.098608 0.385419 0.368952 0.070 Uiso 0.466(8) 1 calc R U P A 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
C2 O1 1.253(5) . ?
C2 C3 1.458(6) . ?
C2 C7 1.478(5) . ?
C2 K1 3.463(4) . ?
C3 O2 1.263(5) . ?
C3 C4 1.459(5) . ?
C3 K1 3.393(4) . ?
C4 C5 1.406(5) . ?
C4 C17 1.410(5) . ?
C5 C14 1.406(5) . ?
C5 C6 1.455(5) . ?
C6 C11 1.408(5) . ?
C6 C7 1.414(5) . ?
C7 C8 1.409(5) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(6) . ?
C9 C18 1.534(6) . ?
C10 C11 1.386(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.491(6) . ?
C12 O3 1.202(5) . ?
C12 C13 1.534(6) . ?
C13 O4 1.218(5) . ?
C13 C14 1.474(5) . ?
C14 C15 1.392(6) . ?
C15 C16 1.394(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(6) . ?
C16 C22 1.537(6) . ?
C17 H17 0.9300 . ?
C18 C21 1.515(7) . ?
C18 C19 1.515(9) . ?
C18 C20 1.529(9) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.512(6) . ?
C22 C24 1.522(8) . ?
C22 C25 1.529(8) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 O5 1.402(14) . ?
C26 C27 1.521(15) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 O6 1.381(14) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 O6 1.449(12) . ?
C28 C29 1.486(14) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O7 1.395(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.461(13) . ?
C30 O7 1.465(11) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 O8 1.423(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O8 1.460(12) . ?
C32 C1 1.556(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 O9 1.380(13) . ?
C33 C34 1.500(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O10 1.427(13) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 O10 1.430(12) . ?
C35 C36 1.485(14) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 O5 1.399(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C1 O9 1.380(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
K1 O2 2.668(3) . ?
K1 O6' 2.842(8) . ?
K1 O1 2.847(3) . ?
K1 O8 2.850(7) . ?
K1 O10' 2.861(8) . ?
K1 O6 2.859(7) . ?
K1 O7 2.911(6) . ?
K1 O8' 2.922(9) . ?
K1 O5 2.933(7) . ?
K1 O10 2.942(7) . ?
K1 O7' 2.941(8) . ?
K1 O9' 2.991(10) . ?
C30' O7' 1.426(15) . ?
C30' C31' 1.465(17) . ?
C30' H30C 0.9700 . ?
C30' H30D 0.9700 . ?
C31' O8' 1.427(15) . ?
C31' H31C 0.9700 . ?
C31' H31D 0.9700 . ?
C33' O9' 1.372(15) . ?
C33' C34' 1.502(18) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C28' O6' 1.411(14) . ?
C28' C29' 1.492(16) . ?
C28' H28C 0.9700 . ?
C28' H28D 0.9700 . ?
O5' C26' 1.379(16) . ?
O5' C36' 1.420(16) . ?
C34' O10' 1.505(15) . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
O10' C35' 1.403(15) . ?
O7' C29' 1.401(15) . ?
C32' O8' 1.406(17) . ?
C32' C1' 1.51(2) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C29' H29C 0.9700 . ?
C29' H29D 0.9700 . ?
C35' C36' 1.448(18) . ?
C35' H35C 0.9700 . ?
C35' H35D 0.9700 . ?
C36' H36C 0.9700 . ?
C36' H36D 0.9700 . ?
O6' C27' 1.434(16) . ?
C26' C27' 1.500(18) . ?
C26' H26C 0.9700 . ?
C26' H26D 0.9700 . ?
C1' O9' 1.425(19) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?

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
O1 C2 C3 121.6(3) . . ?
O1 C2 C7 120.7(3) . . ?
C3 C2 C7 117.8(3) . . ?
O1 C2 K1 51.04(19) . . ?
C3 C2 K1 75.0(2) . . ?
C7 C2 K1 156.6(3) . . ?
O2 C3 C2 120.6(3) . . ?
O2 C3 C4 120.4(4) . . ?
C2 C3 C4 119.0(3) . . ?
O2 C3 K1 45.65(19) . . ?
C2 C3 K1 80.4(2) . . ?
C4 C3 K1 151.5(3) . . ?
C5 C4 C17 118.3(3) . . ?
C5 C4 C3 122.2(3) . . ?
C17 C4 C3 119.4(3) . . ?
C14 C5 C4 118.8(3) . . ?
C14 C5 C6 121.8(3) . . ?
C4 C5 C6 119.4(3) . . ?
C11 C6 C7 117.7(3) . . ?
C11 C6 C5 122.2(3) . . ?
C7 C6 C5 120.1(3) . . ?
C8 C7 C6 119.1(3) . . ?
C8 C7 C2 119.3(3) . . ?
C6 C7 C2 121.6(3) . . ?
C9 C8 C7 122.7(4) . . ?
C9 C8 H8 118.7 . . ?
C7 C8 H8 118.7 . . ?
C8 C9 C10 117.6(4) . . ?
C8 C9 C18 120.3(4) . . ?
C10 C9 C18 122.1(4) . . ?
C11 C10 C9 121.5(4) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 121.5(3) . . ?
C10 C11 C12 119.4(3) . . ?
C6 C11 C12 119.1(3) . . ?
O3 C12 C11 123.2(4) . . ?
O3 C12 C13 118.7(4) . . ?
C11 C12 C13 118.1(3) . . ?
O4 C13 C14 123.6(4) . . ?
O4 C13 C12 117.8(4) . . ?
C14 C13 C12 118.6(3) . . ?
C15 C14 C5 120.9(3) . . ?
C15 C14 C13 119.4(4) . . ?
C5 C14 C13 119.7(3) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 117.6(4) . . ?
C17 C16 C22 120.1(4) . . ?
C15 C16 C22 122.3(4) . . ?
C16 C17 C4 123.2(4) . . ?
C16 C17 H17 118.4 . . ?
C4 C17 H17 118.4 . . ?
C21 C18 C19 108.1(6) . . ?
C21 C18 C20 109.6(6) . . ?
C19 C18 C20 107.3(5) . . ?
C21 C18 C9 111.7(4) . . ?
C19 C18 C9 112.3(4) . . ?
C20 C18 C9 107.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C24 110.0(5) . . ?
C23 C22 C25 106.7(4) . . ?
C24 C22 C25 108.7(5) . . ?
C23 C22 C16 112.1(4) . . ?
C24 C22 C16 109.0(4) . . ?
C25 C22 C16 110.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O5 C26 C27 109.4(9) . . ?
O5 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
O5 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
O6 C27 C26 109.8(9) . . ?
O6 C27 H27A 109.7 . . ?
C26 C27 H27A 109.7 . . ?
O6 C27 H27B 109.7 . . ?
C26 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
O6 C28 C29 109.6(8) . . ?
O6 C28 H28A 109.8 . . ?
C29 C28 H28A 109.8 . . ?
O6 C28 H28B 109.8 . . ?
C29 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
O7 C29 C28 109.6(8) . . ?
O7 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O7 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
C31 C30 O7 110.2(7) . . ?
C31 C30 H30A 109.6 . . ?
O7 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
O7 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
O8 C31 C30 109.4(7) . . ?
O8 C31 H31A 109.8 . . ?
C30 C31 H31A 109.8 . . ?
O8 C31 H31B 109.8 . . ?
C30 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
O8 C32 C1 107.1(8) . . ?
O8 C32 H32A 110.3 . . ?
C1 C32 H32A 110.3 . . ?
O8 C32 H32B 110.3 . . ?
C1 C32 H32B 110.3 . . ?
H32A C32 H32B 108.6 . . ?
O9 C33 C34 108.8(9) . . ?
O9 C33 H33A 109.9 . . ?
C34 C33 H33A 109.9 . . ?
O9 C33 H33B 109.9 . . ?
C34 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
O10 C34 C33 112.4(9) . . ?
O10 C34 H34A 109.1 . . ?
C33 C34 H34A 109.1 . . ?
O10 C34 H34B 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.9 . . ?
O10 C35 C36 109.1(8) . . ?
O10 C35 H35A 109.9 . . ?
C36 C35 H35A 109.9 . . ?
O10 C35 H35B 109.9 . . ?
C36 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
O5 C36 C35 108.9(8) . . ?
O5 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
O5 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
O9 C1 C32 106.9(8) . . ?
O9 C1 H1A 110.3 . . ?
C32 C1 H1A 110.3 . . ?
O9 C1 H1B 110.3 . . ?
C32 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
O2 K1 O6' 139.4(2) . . ?
O2 K1 O1 59.87(8) . . ?
O6' K1 O1 89.79(19) . . ?
O2 K1 O8 89.41(16) . . ?
O1 K1 O8 144.30(16) . . ?
O2 K1 O10' 85.3(2) . . ?
O6' K1 O10' 114.8(3) . . ?
O1 K1 O10' 75.98(19) . . ?
O2 K1 O6 138.42(16) . . ?
O1 K1 O6 82.99(16) . . ?
O8 K1 O6 116.3(2) . . ?
O2 K1 O7 134.29(16) . . ?
O1 K1 O7 130.35(16) . . ?
O8 K1 O7 58.5(2) . . ?
O6 K1 O7 57.8(2) . . ?
O2 K1 O8' 83.9(2) . . ?
O6' K1 O8' 115.1(3) . . ?
O1 K1 O8' 142.2(2) . . ?
O10' K1 O8' 113.8(3) . . ?
O2 K1 O5 117.86(17) . . ?
O1 K1 O5 70.53(15) . . ?
O8 K1 O5 145.0(2) . . ?
O6 K1 O5 57.9(2) . . ?
O7 K1 O5 105.7(2) . . ?
O2 K1 O10 78.30(16) . . ?
O1 K1 O10 80.48(15) . . ?
O8 K1 O10 112.8(2) . . ?
O6 K1 O10 115.6(2) . . ?
O7 K1 O10 141.28(19) . . ?
O5 K1 O10 57.9(2) . . ?
O2 K1 O7' 126.90(19) . . ?
O6' K1 O7' 58.0(3) . . ?
O1 K1 O7' 137.29(19) . . ?
O10' K1 O7' 140.3(3) . . ?
O8' K1 O7' 57.0(3) . . ?
O2 K1 O9' 73.0(2) . . ?
O6' K1 O9' 147.6(3) . . ?
O1 K1 O9' 116.2(2) . . ?
O10' K1 O9' 58.9(3) . . ?
O8' K1 O9' 55.5(3) . . ?
O7' K1 O9' 104.7(3) . . ?
C2 O1 K1 108.9(2) . . ?
C3 O2 K1 114.6(2) . . ?
C36 O5 C26 111.1(9) . . ?
C36 O5 K1 111.0(5) . . ?
C26 O5 K1 105.1(6) . . ?
C27 O6 C28 112.1(9) . . ?
C27 O6 K1 120.2(7) . . ?
C28 O6 K1 119.5(6) . . ?
C29 O7 C30 110.8(8) . . ?
C29 O7 K1 111.9(5) . . ?
C30 O7 K1 110.3(5) . . ?
C31 O8 C32 111.2(7) . . ?
C31 O8 K1 120.2(5) . . ?
C32 O8 K1 122.5(6) . . ?
C1 O9 C33 110.6(9) . . ?
C1 O9 K1 102.5(5) . . ?
C33 O9 K1 108.2(6) . . ?
C35 O10 C34 114.4(8) . . ?
C35 O10 K1 115.8(6) . . ?
C34 O10 K1 118.0(6) . . ?
O7' C30' C31' 111.4(10) . . ?
O7' C30' H30C 109.3 . . ?
C31' C30' H30C 109.3 . . ?
O7' C30' H30D 109.3 . . ?
C31' C30' H30D 109.3 . . ?
H30C C30' H30D 108.0 . . ?
O8' C31' C30' 109.5(10) . . ?
O8' C31' H31C 109.8 . . ?
C30' C31' H31C 109.8 . . ?
O8' C31' H31D 109.8 . . ?
C30' C31' H31D 109.8 . . ?
H31C C31' H31D 108.2 . . ?
O9' C33' C34' 107.9(10) . . ?
O9' C33' H33C 110.1 . . ?
C34' C33' H33C 110.1 . . ?
O9' C33' H33D 110.1 . . ?
C34' C33' H33D 110.1 . . ?
H33C C33' H33D 108.4 . . ?
O6' C28' C29' 110.2(9) . . ?
O6' C28' H28C 109.6 . . ?
C29' C28' H28C 109.6 . . ?
O6' C28' H28D 109.6 . . ?
C29' C28' H28D 109.6 . . ?
H28C C28' H28D 108.1 . . ?
C26' O5' C36' 112.6(11) . . ?
C26' O5' K1 103.8(7) . . ?
C36' O5' K1 106.8(7) . . ?
O10' C34' C33' 110.3(10) . . ?
O10' C34' H34C 109.6 . . ?
C33' C34' H34C 109.6 . . ?
O10' C34' H34D 109.6 . . ?
C33' C34' H34D 109.6 . . ?
H34C C34' H34D 108.1 . . ?
C35' O10' C34' 113.7(10) . . ?
C35' O10' K1 120.7(7) . . ?
C34' O10' K1 116.3(7) . . ?
C29' O7' C30' 110.4(10) . . ?
C29' O7' K1 108.6(6) . . ?
C30' O7' K1 112.9(6) . . ?
O8' C32' C1' 111.9(11) . . ?
O8' C32' H32C 109.2 . . ?
C1' C32' H32C 109.2 . . ?
O8' C32' H32D 109.2 . . ?
C1' C32' H32D 109.2 . . ?
H32C C32' H32D 107.9 . . ?
O7' C29' C28' 109.2(10) . . ?
O7' C29' H29C 109.8 . . ?
C28' C29' H29C 109.8 . . ?
O7' C29' H29D 109.8 . . ?
C28' C29' H29D 109.8 . . ?
H29C C29' H29D 108.3 . . ?
O10' C35' C36' 108.9(11) . . ?
O10' C35' H35C 109.9 . . ?
C36' C35' H35C 109.9 . . ?
O10' C35' H35D 109.9 . . ?
C36' C35' H35D 109.9 . . ?
H35C C35' H35D 108.3 . . ?
O5' C36' C35' 110.4(11) . . ?
O5' C36' H36C 109.6 . . ?
C35' C36' H36C 109.6 . . ?
O5' C36' H36D 109.6 . . ?
C35' C36' H36D 109.6 . . ?
H36C C36' H36D 108.1 . . ?
C28' O6' C27' 112.4(10) . . ?
C28' O6' K1 119.8(7) . . ?
C27' O6' K1 119.9(7) . . ?
O5' C26' C27' 109.6(11) . . ?
O5' C26' H26C 109.7 . . ?
C27' C26' H26C 109.7 . . ?
O5' C26' H26D 109.7 . . ?
C27' C26' H26D 109.7 . . ?
H26C C26' H26D 108.2 . . ?
O9' C1' C32' 106.8(13) . . ?
O9' C1' H1'A 110.4 . . ?
C32' C1' H1'A 110.4 . . ?
O9' C1' H1'B 110.4 . . ?
C32' C1' H1'B 110.4 . . ?
H1'A C1' H1'B 108.6 . . ?
C33' O9' C1' 106.4(11) . . ?
C33' O9' K1 108.4(7) . . ?
C1' O9' K1 106.0(8) . . ?
C32' O8' C31' 114.7(11) . . ?
C32' O8' K1 120.5(8) . . ?
C31' O8' K1 120.2(7) . . ?
O6' C27' C26' 109.1(10) . . ?
O6' C27' H27C 109.9 . . ?
C26' C27' H27C 109.9 . . ?
O6' C27' H27D 109.9 . . ?
C26' C27' H27D 109.9 . . ?
H27C C27' H27D 108.3 . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.057



