# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_2749
_database_code_depnum_ccdc_archive 'CCDC 1495606'
_audit_update_record             
;
2016-07-23 deposited with the CCDC.
2016-08-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_2749                
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Disordered solvent was accounted for using SQUEEZE procedure
from Platon software (Spek, 1990) but added to the total content in
order to obtain more accurate value for density, absorption coefficient
and F000.
;
_vrf_THETM01_2749                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The noticeable diffraction intensity is observed only to 40 deg.
2theta which is likely due to the presence of significant amount of 
disordered solvent.
;
_vrf_PLAT910_2749                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min) 22 Note
RESPONSE: This is due to large latice parameters and partially to overlap with
beam stop.
;
_vrf_PLAT023_2749                
;
PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6]..      20.00 Degree
RESPONSE: The noticeable diffraction intensity is observed only to 40 deg.
2theta which is likely due to the presence of significant amount of 
disordered solvent.
;
_vrf_PLAT090_2749                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       5.57 Note
RESPONSE: Poor data to parameter ration is due to low resolution of 
observed data which is likely due to the presence of significant amount of 
disordered solvent.
;
_vrf_PLAT342_2749                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02016 Ang.
RESPONSE: Low bond precision is due to presence of significant amoubt of
disordered solvent and tail groups disordered in alternative orientaions.
;
_vrf_PLAT987_2749                
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: Estimated Flack parameters 0.04(1) is within 4 sigma from 0 and
its refinement gives no improvement of the model.
;
# end Validation Reply Form

_audit_creation_method           'SHELXL-2014 & ZCIF'
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"5'-Benzoyl-2',3'-isopropylidene guanosine, K+ complex"
_chemical_formula_moiety         
'(C320 H338 K3 N80 O96), 3I, 2(C4 H10 O), 14(C H Cl3)'
_chemical_formula_sum            'C486 H510 Cl18 I6 K6 N120 O144'
_chemical_formula_weight         11970.21

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'
_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   C2221

_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, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   31.601(7)
_cell_length_b                   53.211(12)
_cell_length_c                   30.881(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     51927(20)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    8323
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      17.9

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             24624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.075
_exptl_absorpt_coefficient_mu    0.599
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.724
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 8.333
_diffrn_reflns_number            100346
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         20.000
_diffrn_reflns_theta_full        20.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24248
_reflns_number_gt                15228
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.881
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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       'Apex2 (Bruker, 2010)'
_computing_cell_refinement       Apex2
_computing_data_reduction        'Apex2, Saint'
_computing_structure_solution    'ShelXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov, 2009), Crystal Maker'
_computing_publication_material  'Apex2, SHELXL-2014, Platon (Spek, 1990)'
_refine_special_details          
;
Disordered solvent was accounted for using SQUEEZE procedure
from Platon software (Spek, 1990) but added to the total content in
order to obtain more accurate value for density, absorption coefficient
and F000.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1500P)²+176.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_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 5149 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.041(10)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         24248 # 12892 w/o Fiedel pairs
_refine_ls_number_parameters     2317
_refine_ls_number_restraints     5044
_refine_ls_R_factor_all          0.1355
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.2605
_refine_ls_wR_factor_gt          0.2055
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# SQUEEZE RESULTS (Version =  70515)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.018 0.000 -0.002 11051 4765 ' '
2 -0.006 0.500 0.247 11051 4765 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

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
I1 I 0.0000 0.36208(5) 0.2500 0.0987(8) Uani 1 2 d S T P . .
I2 I 0.27646(7) 0.41059(4) 0.77835(8) 0.1303(8) Uani 1 1 d . . . . .
K1 K 0.5000 0.25109(9) 0.2500 0.0322(12) Uani 1 2 d S T P . .
K2 K 0.42141(10) 0.25036(7) 0.33216(11) 0.0397(9) Uani 1 1 d . . . . .
O10A O 0.4958(3) 0.21984(17) 0.3232(3) 0.038(2) Uani 1 1 d D U . . .
C10A C 0.5225(4) 0.2168(2) 0.3530(4) 0.038(3) Uani 1 1 d D U . . .
N11A N 0.5412(4) 0.2379(2) 0.3713(4) 0.046(3) Uani 1 1 d D U . . .
H11A H 0.5330 0.2527 0.3618 0.055 Uiso 1 1 calc R U . . .
C12A C 0.5718(5) 0.2373(2) 0.4036(4) 0.044(4) Uani 1 1 d D U . . .
N13A N 0.5875(4) 0.2592(2) 0.4169(4) 0.049(4) Uani 1 1 d D U . . .
H13A H 0.6071 0.2595 0.4371 0.059 Uiso 1 1 calc R U . . .
H13B H 0.5781 0.2733 0.4056 0.059 Uiso 1 1 calc R U . . .
N14A N 0.5861(4) 0.21608(18) 0.4209(4) 0.040(3) Uani 1 1 d D U . . .
C15A C 0.5684(4) 0.19556(18) 0.4025(4) 0.039(3) Uani 1 1 d D U . . .
C16A C 0.5380(4) 0.19468(19) 0.3705(4) 0.038(3) Uani 1 1 d D U . . .
N17A N 0.5284(4) 0.16929(19) 0.3617(4) 0.043(3) Uani 1 1 d D U . . .
C18A C 0.5529(4) 0.1566(2) 0.3869(4) 0.043(4) Uani 1 1 d D U . . .
H18A H 0.5533 0.1388 0.3875 0.052 Uiso 1 1 calc R U . . .
N19A N 0.5783(3) 0.17110(18) 0.4129(3) 0.037(3) Uani 1 1 d D U . . .
C20A C 0.6090(4) 0.1621(3) 0.4443(3) 0.057(4) Uani 1 1 d D U . . .
H20A H 0.6148 0.1439 0.4384 0.068 Uiso 1 1 calc R U . A 1
O21A O 0.5923(3) 0.16436(19) 0.4865(3) 0.057(3) Uani 1 1 d D U . . .
C22A C 0.6205(4) 0.1781(2) 0.5142(4) 0.058(4) Uani 1 1 d D U . . .
H22A H 0.6289 0.1677 0.5397 0.070 Uiso 1 1 calc R U . B 1
C23A C 0.6583(4) 0.1848(3) 0.4877(4) 0.066(3) Uani 0.512(17) 1 d D U P C 1
H23A H 0.6602 0.2035 0.4874 0.079 Uiso 0.512(17) 1 calc R U P C 1
C24A C 0.6506(3) 0.1765(3) 0.4418(4) 0.064(3) Uani 0.512(17) 1 d D U P C 1
H24A H 0.6482 0.1913 0.4219 0.077 Uiso 0.512(17) 1 calc R U P C 1
O25A O 0.6856(5) 0.1613(4) 0.4307(4) 0.067(3) Uani 0.512(17) 1 d D U P C 1
C26A C 0.7085(4) 0.1556(2) 0.4693(4) 0.067(3) Uani 0.512(17) 1 d D U P C 1
C27A C 0.6906(10) 0.1317(4) 0.4891(10) 0.072(6) Uani 0.512(17) 1 d D U P C 1
H27A H 0.7018 0.1297 0.5185 0.109 Uiso 0.512(17) 1 calc R U P C 1
H27B H 0.6988 0.1173 0.4714 0.109 Uiso 0.512(17) 1 calc R U P C 1
H27C H 0.6597 0.1329 0.4903 0.109 Uiso 0.512(17) 1 calc R U P C 1
C28A C 0.7549(5) 0.1543(7) 0.4593(9) 0.071(6) Uani 0.512(17) 1 d D U P C 1
H28A H 0.7622 0.1674 0.4383 0.106 Uiso 0.512(17) 1 calc R U P C 1
H28B H 0.7617 0.1378 0.4471 0.106 Uiso 0.512(17) 1 calc R U P C 1
H28C H 0.7712 0.1569 0.4859 0.106 Uiso 0.512(17) 1 calc R U P C 1
O29A O 0.6997(4) 0.1756(4) 0.4980(6) 0.069(3) Uani 0.512(17) 1 d D U P C 1
C30A C 0.5956(5) 0.2016(3) 0.5289(5) 0.057(4) Uani 1 1 d D U . . .
H30A H 0.5947 0.2143 0.5055 0.068 Uiso 1 1 calc R U . . .
H30B H 0.5662 0.1970 0.5367 0.068 Uiso 1 1 calc R U . . .
O31A O 0.6175(3) 0.21129(19) 0.5659(3) 0.054(3) Uani 1 1 d D U . . .
C32A C 0.5994(4) 0.2308(2) 0.5857(3) 0.060(5) Uani 1 1 d D U . . .
O33A O 0.5702(3) 0.2419(2) 0.5704(3) 0.062(3) Uani 1 1 d D U . . .
C34A C 0.6236(3) 0.2387(2) 0.6251(3) 0.048(4) Uani 1 1 d D U . . .
C35A C 0.6570(4) 0.2243(3) 0.6401(4) 0.063(5) Uani 1 1 d D U . . .
H35A H 0.6648 0.2093 0.6255 0.075 Uiso 1 1 calc R U . . .
C36A C 0.6796(4) 0.2322(3) 0.6777(4) 0.071(5) Uani 1 1 d D U . . .
H36A H 0.7027 0.2226 0.6886 0.085 Uiso 1 1 calc R U . . .
C37A C 0.6669(4) 0.2544(3) 0.6981(4) 0.064(5) Uani 1 1 d D U . . .
H37A H 0.6815 0.2599 0.7232 0.077 Uiso 1 1 calc R U . . .
C38A C 0.6339(5) 0.2683(3) 0.6828(4) 0.066(5) Uani 1 1 d D U . . .
H38A H 0.6257 0.2834 0.6970 0.079 Uiso 1 1 calc R U . . .
C39A C 0.6127(4) 0.2601(2) 0.6464(4) 0.064(5) Uani 1 1 d D U . . .
H39A H 0.5897 0.2698 0.6357 0.077 Uiso 1 1 calc R U . . .
C23I C 0.6583(4) 0.1848(3) 0.4877(4) 0.066(3) Uani 0.488(17) 1 d D U P C 2
H23I H 0.6708 0.2019 0.4921 0.079 Uiso 0.488(17) 1 calc R U P C 2
C24I C 0.6506(3) 0.1765(3) 0.4418(4) 0.064(3) Uani 0.488(17) 1 d D U P C 2
H24I H 0.6497 0.1909 0.4208 0.077 Uiso 0.488(17) 1 calc R U P C 2
O25I O 0.6823(6) 0.1586(4) 0.4319(5) 0.068(4) Uani 0.488(17) 1 d D U P C 2
C26I C 0.7085(4) 0.1556(2) 0.4693(4) 0.067(3) Uani 0.488(17) 1 d D U P C 2
C27I C 0.7200(11) 0.1280(3) 0.4728(10) 0.082(8) Uani 0.488(17) 1 d D U P C 2
H27D H 0.7158 0.1224 0.5027 0.123 Uiso 0.488(17) 1 calc R U P C 2
H27E H 0.7497 0.1257 0.4646 0.123 Uiso 0.488(17) 1 calc R U P C 2
H27F H 0.7019 0.1182 0.4534 0.123 Uiso 0.488(17) 1 calc R U P C 2
C28I C 0.7462(8) 0.1728(6) 0.4653(10) 0.066(7) Uani 0.488(17) 1 d D U P C 2
H28D H 0.7371 0.1902 0.4697 0.099 Uiso 0.488(17) 1 calc R U P C 2
H28E H 0.7586 0.1710 0.4364 0.099 Uiso 0.488(17) 1 calc R U P C 2
H28F H 0.7673 0.1683 0.4873 0.099 Uiso 0.488(17) 1 calc R U P C 2
O29I O 0.6828(6) 0.1631(4) 0.5042(4) 0.069(4) Uani 0.488(17) 1 d D U P C 2
O10B O 0.5012(3) 0.27949(16) 0.3272(3) 0.042(3) Uani 1 1 d D U . . .
C10B C 0.5051(4) 0.30287(19) 0.3304(4) 0.035(3) Uani 1 1 d D U . . .
N11B N 0.4794(4) 0.31843(18) 0.3054(4) 0.039(3) Uani 1 1 d D U . . .
H11B H 0.4607 0.3112 0.2884 0.047 Uiso 1 1 calc R U . . .
C12B C 0.4810(4) 0.3444(2) 0.3052(4) 0.045(4) Uani 1 1 d D U . . .
N13B N 0.4540(4) 0.3562(2) 0.2791(4) 0.060(4) Uani 1 1 d D U . . .
H13C H 0.4529 0.3727 0.2790 0.072 Uiso 1 1 calc R U . . .
H13D H 0.4372 0.3475 0.2620 0.072 Uiso 1 1 calc R U . . .
N14B N 0.5060(4) 0.35762(19) 0.3307(4) 0.047(3) Uani 1 1 d D U . . .
C15B C 0.5308(4) 0.3428(2) 0.3556(4) 0.044(4) Uani 1 1 d D U . . .
C16B C 0.5311(4) 0.31663(19) 0.3576(4) 0.036(3) Uani 1 1 d D U . . .
N17B N 0.5625(4) 0.30912(19) 0.3869(4) 0.046(3) Uani 1 1 d D U . . .
C18B C 0.5785(5) 0.3299(2) 0.4015(5) 0.047(4) Uani 1 1 d D U . . .
H18B H 0.6000 0.3303 0.4229 0.057 Uiso 1 1 calc R U . . .
N19B N 0.5617(3) 0.35121(17) 0.3834(3) 0.044(3) Uani 1 1 d D U . . .
C20B C 0.5721(4) 0.37649(19) 0.3970(4) 0.048(4) Uani 1 1 d D U . . .
H20B H 0.5995 0.3762 0.4132 0.057 Uiso 1 1 calc R U . . .
O21B O 0.5397(3) 0.38526(18) 0.4249(3) 0.059(3) Uani 1 1 d D U . . .
C22B C 0.5246(4) 0.4096(2) 0.4123(5) 0.063(4) Uani 1 1 d D U . . .
H22B H 0.5254 0.4212 0.4378 0.076 Uiso 1 1 calc R U . . .
C23B C 0.5552(4) 0.4186(2) 0.3782(5) 0.070(4) Uani 1 1 d D U . . .
H23B H 0.5413 0.4293 0.3557 0.084 Uiso 1 1 calc R U . . .
C24B C 0.5754(4) 0.3953(2) 0.3593(4) 0.061(4) Uani 1 1 d D U . . .
H24B H 0.5609 0.3893 0.3325 0.074 Uiso 1 1 calc R U . . .
O25B O 0.6179(3) 0.40236(19) 0.3520(4) 0.072(3) Uani 1 1 d D U . . .
C26B C 0.6267(4) 0.4259(3) 0.3720(5) 0.077(4) Uani 1 1 d D U . . .
C27B C 0.6658(5) 0.4228(4) 0.4002(7) 0.104(7) Uani 1 1 d D U . . .
H27G H 0.6678 0.4369 0.4204 0.156 Uiso 1 1 calc R U . . .
H27H H 0.6911 0.4224 0.3818 0.156 Uiso 1 1 calc R U . . .
H27I H 0.6637 0.4071 0.4165 0.156 Uiso 1 1 calc R U . . .
C28B C 0.6322(7) 0.4462(3) 0.3383(6) 0.100(7) Uani 1 1 d D U . . .
H28G H 0.6097 0.4447 0.3166 0.150 Uiso 1 1 calc R U . . .
H28H H 0.6598 0.4442 0.3242 0.150 Uiso 1 1 calc R U . . .
H28I H 0.6307 0.4627 0.3522 0.150 Uiso 1 1 calc R U . . .
O29B O 0.5915(3) 0.4310(2) 0.3985(4) 0.081(4) Uani 1 1 d D U . . .
C30B C 0.4790(4) 0.4068(3) 0.3962(6) 0.071(5) Uani 1 1 d D U . . .
H30C H 0.4788 0.4011 0.3657 0.085 Uiso 1 1 calc R U . . .
H30D H 0.4637 0.3943 0.4140 0.085 Uiso 1 1 calc R U . . .
O31B O 0.4591(4) 0.4307(2) 0.3996(5) 0.099(4) Uani 1 1 d D U . . .
C32B C 0.4174(5) 0.4312(3) 0.3920(4) 0.110(7) Uani 1 1 d D U . . .
O33B O 0.3992(4) 0.4135(3) 0.3771(4) 0.091(4) Uani 1 1 d D U . . .
C34B C 0.3979(5) 0.4566(3) 0.3966(4) 0.123(7) Uani 1 1 d D U . . .
C35B C 0.4203(6) 0.4765(4) 0.4140(6) 0.146(8) Uani 1 1 d D U . . .
H35B H 0.4486 0.4741 0.4233 0.175 Uiso 1 1 calc R U . . .
C36B C 0.4008(8) 0.5005(4) 0.4181(7) 0.155(8) Uani 1 1 d D U . . .
H36B H 0.4157 0.5143 0.4300 0.186 Uiso 1 1 calc R U . . .
C37B C 0.3590(8) 0.5030(4) 0.4039(6) 0.170(9) Uani 1 1 d D U . . .
H37B H 0.3456 0.5189 0.4064 0.204 Uiso 1 1 calc R U . . .
C38B C 0.3369(7) 0.4834(4) 0.3866(7) 0.156(9) Uani 1 1 d D U . . .
H38B H 0.3085 0.4855 0.3772 0.187 Uiso 1 1 calc R U . . .
C39B C 0.3569(6) 0.4603(4) 0.3833(5) 0.144(8) Uani 1 1 d D U . . .
H39B H 0.3418 0.4465 0.3713 0.173 Uiso 1 1 calc R U . . .
O10C O 0.4295(3) 0.28334(18) 0.2548(3) 0.039(2) Uani 1 1 d D U . . .
C10C C 0.4002(4) 0.2859(2) 0.2275(4) 0.038(3) Uani 1 1 d D U . . .
N11C N 0.3821(3) 0.26466(19) 0.2087(4) 0.040(3) Uani 1 1 d D U . . .
H11C H 0.3922 0.2499 0.2164 0.048 Uiso 1 1 calc R U . . .
C12C C 0.3496(4) 0.2650(2) 0.1790(4) 0.041(4) Uani 1 1 d D U . . .
N13C N 0.3360(4) 0.2433(2) 0.1629(4) 0.053(4) Uani 1 1 d D U . . .
H13E H 0.3163 0.2432 0.1427 0.064 Uiso 1 1 calc R U . . .
H13F H 0.3467 0.2291 0.1723 0.064 Uiso 1 1 calc R U . . .
N14C N 0.3329(4) 0.28618(19) 0.1641(4) 0.053(4) Uani 1 1 d D U . . .
C15C C 0.3494(4) 0.30683(19) 0.1831(5) 0.045(4) Uani 1 1 d D U . . .
C16C C 0.3818(4) 0.30801(19) 0.2134(4) 0.038(3) Uani 1 1 d D U . . .
N17C N 0.3897(4) 0.33321(19) 0.2234(4) 0.052(3) Uani 1 1 d D U . . .
C18C C 0.3631(5) 0.3459(2) 0.2002(5) 0.056(4) Uani 1 1 d D U . . .
H18C H 0.3609 0.3637 0.2012 0.067 Uiso 1 1 calc R U . . .
N19C N 0.3383(3) 0.33118(19) 0.1739(4) 0.051(3) Uani 1 1 d D U . . .
C20C C 0.3057(3) 0.3407(3) 0.1448(4) 0.051(4) Uani 1 1 d D U . . .
H20C H 0.3101 0.3591 0.1402 0.061 Uiso 1 1 calc R U . . .
O21C O 0.2659(3) 0.33675(18) 0.1646(3) 0.049(3) Uani 1 1 d D U . . .
C22C C 0.2381(4) 0.3225(2) 0.1373(4) 0.049(3) Uani 1 1 d D U . . .
H22C H 0.2120 0.3327 0.1324 0.059 Uiso 1 1 calc R U . . .
C23C C 0.2600(4) 0.3192(2) 0.0946(4) 0.055(3) Uani 1 1 d D U . . .
H23C H 0.2578 0.3016 0.0834 0.067 Uiso 1 1 calc R U . . .
C24C C 0.3054(4) 0.3273(3) 0.1011(4) 0.056(4) Uani 1 1 d D U . . .
H24C H 0.3251 0.3126 0.1009 0.067 Uiso 1 1 calc R U . . .
O25C O 0.3146(3) 0.3444(2) 0.0671(3) 0.075(3) Uani 1 1 d D U . . .
C26C C 0.2794(4) 0.3460(2) 0.0387(4) 0.062(4) Uani 1 1 d D U . . .
C27C C 0.2723(7) 0.3733(3) 0.0265(7) 0.094(6) Uani 1 1 d D U . . .
H27J H 0.2511 0.3743 0.0034 0.142 Uiso 1 1 calc R U . . .
H27K H 0.2990 0.3806 0.0163 0.142 Uiso 1 1 calc R U . . .
H27L H 0.2623 0.3826 0.0518 0.142 Uiso 1 1 calc R U . . .
C28C C 0.2854(6) 0.3296(4) -0.0005(5) 0.086(6) Uani 1 1 d D U . . .
H28J H 0.2908 0.3122 0.0088 0.129 Uiso 1 1 calc R U . . .
H28K H 0.3096 0.3357 -0.0174 0.129 Uiso 1 1 calc R U . . .
H28L H 0.2598 0.3300 -0.0184 0.129 Uiso 1 1 calc R U . . .
O29C O 0.2446(3) 0.3376(2) 0.0636(3) 0.067(3) Uani 1 1 d D U . . .
C30C C 0.2252(4) 0.2984(3) 0.1603(5) 0.054(4) Uani 1 1 d D U . . .
H30E H 0.2484 0.2859 0.1589 0.065 Uiso 1 1 calc R U . . .
H30F H 0.2187 0.3018 0.1912 0.065 Uiso 1 1 calc R U . . .
O31C O 0.1885(3) 0.28905(19) 0.1387(4) 0.057(3) Uani 1 1 d D U . . .
C32C C 0.1720(4) 0.2679(2) 0.1552(4) 0.076(5) Uani 1 1 d D U . . .
O33C O 0.1850(4) 0.2590(2) 0.1885(4) 0.080(4) Uani 1 1 d D U . . .
C34C C 0.1298(4) 0.26172(19) 0.1365(4) 0.065(5) Uani 1 1 d D U . . .
C35C C 0.1161(5) 0.2723(3) 0.0984(4) 0.068(5) Uani 1 1 d D U . . .
H35C H 0.1338 0.2838 0.0834 0.081 Uiso 1 1 calc R U . . .
C36C C 0.0757(5) 0.2661(3) 0.0812(5) 0.088(6) Uani 1 1 d D U . . .
H36C H 0.0660 0.2734 0.0549 0.106 Uiso 1 1 calc R U . . .
C37C C 0.0506(5) 0.2491(3) 0.1041(6) 0.108(7) Uani 1 1 d D U . . .
H37C H 0.0235 0.2447 0.0931 0.129 Uiso 1 1 calc R U . . .
C38C C 0.0644(5) 0.2386(3) 0.1421(6) 0.121(7) Uani 1 1 d D U . . .
H38C H 0.0471 0.2270 0.1574 0.145 Uiso 1 1 calc R U . . .
C39C C 0.1039(5) 0.2450(3) 0.1578(5) 0.104(6) Uani 1 1 d D U . . .
H39C H 0.1134 0.2378 0.1842 0.124 Uiso 1 1 calc R U . . .
O10D O 0.4246(3) 0.22323(16) 0.2485(3) 0.042(3) Uani 1 1 d D U . . .
C10D C 0.4205(4) 0.19960(19) 0.2465(4) 0.036(3) Uani 1 1 d D U . . .
N11D N 0.4457(4) 0.18404(17) 0.2717(4) 0.043(3) Uani 1 1 d D U . . .
H11D H 0.4639 0.1914 0.2891 0.051 Uiso 1 1 calc R U . . .
C12D C 0.4450(5) 0.1581(2) 0.2721(5) 0.046(4) Uani 1 1 d D U . . .
N13D N 0.4710(4) 0.1461(2) 0.2990(4) 0.050(4) Uani 1 1 d D U . . .
H13G H 0.4710 0.1295 0.2999 0.060 Uiso 1 1 calc R U . . .
H13H H 0.4882 0.1546 0.3160 0.060 Uiso 1 1 calc R U . . .
N14D N 0.4196(4) 0.14472(18) 0.2471(4) 0.046(3) Uani 1 1 d D U . . .
C15D C 0.3942(4) 0.15979(19) 0.2228(4) 0.039(3) Uani 1 1 d D U . . .
C16D C 0.3942(4) 0.18561(19) 0.2199(4) 0.042(4) Uani 1 1 d D U . . .
N17D N 0.3645(4) 0.19349(19) 0.1891(4) 0.044(3) Uani 1 1 d D U . . .
C18D C 0.3490(4) 0.1726(2) 0.1742(5) 0.043(4) Uani 1 1 d D U . . .
H18D H 0.3271 0.1721 0.1531 0.052 Uiso 1 1 calc R U . . .
N19D N 0.3667(3) 0.15124(16) 0.1912(4) 0.043(3) Uani 1 1 d D U . . .
C20D C 0.3540(4) 0.12570(19) 0.1823(4) 0.053(4) Uani 1 1 d D U . . .
H20D H 0.3374 0.1256 0.1547 0.064 Uiso 1 1 calc R U . D 1
O21D O 0.3274(3) 0.11712(18) 0.2158(3) 0.057(3) Uani 1 1 d D U . . .
C22D C 0.3393(5) 0.0924(2) 0.2303(4) 0.065(4) Uani 1 1 d D U . . .
H22D H 0.3141 0.0810 0.2294 0.078 Uiso 1 1 calc R U . E 1
C23D C 0.3719(5) 0.0834(2) 0.1981(4) 0.070(4) Uani 1 1 d D U . F 1
H23D H 0.3939 0.0724 0.2116 0.084 Uiso 1 1 calc R U . F 1
C24D C 0.3904(4) 0.1068(2) 0.1777(4) 0.063(4) Uani 1 1 d D U . F 1
H24D H 0.4169 0.1125 0.1923 0.075 Uiso 1 1 calc R U . F 1
O25D O 0.3970(4) 0.09954(19) 0.1340(3) 0.067(3) Uani 1 1 d D U . F 1
C26D C 0.3766(5) 0.0763(3) 0.1247(4) 0.076(4) Uani 1 1 d D U . F 1
C27D C 0.3487(7) 0.0792(4) 0.0850(6) 0.127(8) Uani 1 1 d D U . F 1
H27M H 0.3283 0.0654 0.0839 0.190 Uiso 1 1 calc R U . F 1
H27N H 0.3664 0.0789 0.0589 0.190 Uiso 1 1 calc R U . F 1
H27O H 0.3335 0.0952 0.0865 0.190 Uiso 1 1 calc R U . F 1
C28D C 0.4088(6) 0.0557(3) 0.1193(8) 0.114(8) Uani 1 1 d D U . F 1
H28M H 0.3960 0.0395 0.1267 0.171 Uiso 1 1 calc R U . F 1
H28N H 0.4330 0.0589 0.1385 0.171 Uiso 1 1 calc R U . F 1
H28O H 0.4186 0.0553 0.0892 0.171 Uiso 1 1 calc R U . F 1
O29D O 0.3508(5) 0.0714(3) 0.1609(4) 0.079(4) Uani 0.787(17) 1 d D U . F 1
C30D C 0.3552(6) 0.0947(2) 0.2770(4) 0.064(5) Uani 1 1 d D U . . .
H30G H 0.3842 0.1017 0.2775 0.077 Uiso 1 1 calc R U . . .
H30H H 0.3364 0.1060 0.2938 0.077 Uiso 1 1 calc R U . . .
O31D O 0.3550(4) 0.0700(2) 0.2956(3) 0.073(4) Uani 1 1 d D U . . .
C32D C 0.3645(4) 0.0690(3) 0.3376(4) 0.084(5) Uani 1 1 d D U . . .
O33D O 0.3755(4) 0.0870(2) 0.3578(4) 0.100(5) Uani 1 1 d D U . . .
C34D C 0.3635(3) 0.0427(3) 0.3542(5) 0.094(6) Uani 1 1 d D U . . .
C35D C 0.3499(5) 0.0236(3) 0.3273(6) 0.114(7) Uani 1 1 d D U . . .
H35D H 0.3412 0.0269 0.2985 0.136 Uiso 1 1 calc R U . . .
C36D C 0.3494(6) -0.0014(3) 0.3441(7) 0.128(7) Uani 1 1 d D U . . .
H36D H 0.3403 -0.0151 0.3267 0.154 Uiso 1 1 calc R U . . .
C37D C 0.3625(5) -0.0052(4) 0.3868(7) 0.140(8) Uani 1 1 d D U . . .
H37D H 0.3622 -0.0218 0.3981 0.168 Uiso 1 1 calc R U . . .
C38D C 0.3759(6) 0.0140(4) 0.4131(6) 0.113(7) Uani 1 1 d D U . . .
H38D H 0.3847 0.0110 0.4420 0.136 Uiso 1 1 calc R U . . .
C39D C 0.3760(4) 0.0379(3) 0.3957(5) 0.100(6) Uani 1 1 d D U . . .
H39D H 0.3851 0.0515 0.4134 0.120 Uiso 1 1 calc R U . . .
O29L C 0.3897(11) 0.0630(6) 0.1826(11) 0.079(8) Uani 0.68(4) 1 d . U . G 2
O10E O 0.4308(3) 0.22140(17) 0.4055(3) 0.044(3) Uani 1 1 d D U . . .
C10E C 0.4303(4) 0.1981(2) 0.4100(4) 0.040(3) Uani 1 1 d D U . . .
N11E N 0.4056(4) 0.18292(18) 0.3836(4) 0.041(3) Uani 1 1 d D U . . .
H11E H 0.3902 0.1905 0.3637 0.049 Uiso 1 1 calc R U . . .
C12E C 0.4028(4) 0.1571(2) 0.3858(4) 0.039(4) Uani 1 1 d D U . . .
N13E N 0.3769(4) 0.1455(2) 0.3585(4) 0.054(4) Uani 1 1 d D U . . .
H13I H 0.3757 0.1290 0.3580 0.065 Uiso 1 1 calc R U . . .
H13J H 0.3608 0.1544 0.3409 0.065 Uiso 1 1 calc R U . . .
N14E N 0.4266(4) 0.14314(19) 0.4119(4) 0.045(3) Uani 1 1 d D U . . .
C15E C 0.4496(4) 0.1577(2) 0.4389(4) 0.042(4) Uani 1 1 d D U . . .
C16E C 0.4529(4) 0.1836(2) 0.4394(4) 0.043(4) Uani 1 1 d D U . . .
N17E N 0.4810(4) 0.1911(2) 0.4724(4) 0.050(3) Uani 1 1 d D U . . .
C18E C 0.4931(5) 0.1700(2) 0.4891(5) 0.054(4) Uani 1 1 d D U . . .
H18E H 0.5129 0.1692 0.5123 0.064 Uiso 1 1 calc R U . . .
N19E N 0.4754(4) 0.14888(17) 0.4710(4) 0.048(3) Uani 1 1 d D U . . .
C20E C 0.4841(4) 0.12322(19) 0.4836(4) 0.054(4) Uani 1 1 d D U . . .
H20E H 0.4996 0.1235 0.5118 0.065 Uiso 1 1 calc R U . . .
O21E O 0.5106(3) 0.11203(19) 0.4523(3) 0.064(3) Uani 1 1 d D U . . .
C22E C 0.4916(4) 0.0907(3) 0.4328(4) 0.066(4) Uani 1 1 d D U . . .
H22E H 0.5090 0.0755 0.4398 0.080 Uiso 1 1 calc R U . . .
C23E C 0.4485(4) 0.0876(2) 0.4523(4) 0.069(4) Uani 1 1 d D U . . .
H23E H 0.4258 0.0904 0.4302 0.082 Uiso 1 1 calc R U . . .
C24E C 0.4455(4) 0.1064(2) 0.4886(4) 0.060(4) Uani 1 1 d D U . . .
H24E H 0.4186 0.1163 0.4871 0.072 Uiso 1 1 calc R U . . .
O25E O 0.4477(4) 0.0920(2) 0.5268(3) 0.083(4) Uani 1 1 d D U . . .
C26E C 0.4326(5) 0.0675(2) 0.5169(5) 0.090(5) Uani 1 1 d D U . . .
C27E C 0.4548(8) 0.0488(4) 0.5459(7) 0.132(9) Uani 1 1 d D U . . .
H27P H 0.4381 0.0333 0.5475 0.197 Uiso 1 1 calc R U . . .
H27Q H 0.4578 0.0559 0.5750 0.197 Uiso 1 1 calc R U . . .
H27R H 0.4829 0.0450 0.5341 0.197 Uiso 1 1 calc R U . . .
C28E C 0.3850(5) 0.0675(4) 0.5214(8) 0.119(7) Uani 1 1 d D U . . .
H28P H 0.3721 0.0732 0.4941 0.178 Uiso 1 1 calc R U . . .
H28Q H 0.3767 0.0789 0.5448 0.178 Uiso 1 1 calc R U . . .
H28R H 0.3752 0.0505 0.5281 0.178 Uiso 1 1 calc R U . . .
O29E O 0.4434(5) 0.0634(2) 0.4734(4) 0.096(4) Uani 1 1 d D U . . .
C30E C 0.4910(6) 0.0943(3) 0.3838(4) 0.068(5) Uani 1 1 d D U . . .
H30I H 0.4700 0.1073 0.3757 0.081 Uiso 1 1 calc R U . . .
H30J H 0.5192 0.0998 0.3734 0.081 Uiso 1 1 calc R U . . .
O31E O 0.4801(4) 0.0708(2) 0.3653(3) 0.071(4) Uani 1 1 d D U . . .
C32E C 0.4735(4) 0.0710(3) 0.3227(4) 0.075(5) Uani 1 1 d D U . . .
O33E O 0.4724(4) 0.0894(2) 0.3008(4) 0.103(5) Uani 1 1 d D U . . .
C34E C 0.4634(3) 0.0454(2) 0.3060(5) 0.087(5) Uani 1 1 d D U . . .
C35E C 0.4653(5) 0.0247(3) 0.3329(6) 0.100(6) Uani 1 1 d D U . . .
H35E H 0.4731 0.0265 0.3625 0.120 Uiso 1 1 calc R U . . .
C36E C 0.4554(5) 0.0005(3) 0.3156(7) 0.119(7) Uani 1 1 d D U . . .
H36E H 0.4564 -0.0141 0.3333 0.143 Uiso 1 1 calc R U . . .
C37E C 0.4442(5) -0.0011(4) 0.2722(7) 0.127(7) Uani 1 1 d D U . . .
H37E H 0.4376 -0.0171 0.2604 0.153 Uiso 1 1 calc R U . . .
C38E C 0.4423(6) 0.0195(4) 0.2458(6) 0.116(7) Uani 1 1 d D U . . .
H38E H 0.4345 0.0180 0.2162 0.139 Uiso 1 1 calc R U . . .
C39E C 0.4522(4) 0.0427(3) 0.2635(5) 0.096(6) Uani 1 1 d D U . . .
H39E H 0.4512 0.0572 0.2456 0.115 Uiso 1 1 calc R U . . .
O10F O 0.4245(3) 0.28400(19) 0.3969(3) 0.052(3) Uani 1 1 d D U . . .
C10F C 0.4488(4) 0.2858(2) 0.4290(4) 0.040(3) Uani 1 1 d D U . . .
N11F N 0.4658(4) 0.2644(2) 0.4479(3) 0.041(3) Uani 1 1 d D U . . .
H11F H 0.4581 0.2498 0.4370 0.049 Uiso 1 1 calc R U . . .
C12F C 0.4937(4) 0.2641(2) 0.4822(4) 0.042(4) Uani 1 1 d D U . . .
N13F N 0.5054(4) 0.2420(2) 0.4977(4) 0.053(4) Uani 1 1 d D U . . .
H13K H 0.5233 0.2412 0.5195 0.063 Uiso 1 1 calc R U . . .
H13L H 0.4952 0.2281 0.4863 0.063 Uiso 1 1 calc R U . . .
N14F N 0.5094(4) 0.28474(19) 0.5000(4) 0.045(3) Uani 1 1 d D U . . .
C15F C 0.4923(5) 0.30575(19) 0.4825(4) 0.047(4) Uani 1 1 d D U . . .
C16F C 0.4639(4) 0.3074(2) 0.4485(4) 0.046(4) Uani 1 1 d D U . . .
N17F N 0.4572(4) 0.3329(2) 0.4384(4) 0.056(4) Uani 1 1 d D U . . .
C18F C 0.4796(5) 0.3451(2) 0.4663(5) 0.053(4) Uani 1 1 d D U . . .
H18F H 0.4807 0.3629 0.4674 0.063 Uiso 1 1 calc R U . . .
N19F N 0.5018(4) 0.33007(19) 0.4941(3) 0.047(3) Uani 1 1 d D U . . .
C20F C 0.5331(4) 0.3388(2) 0.5251(4) 0.053(4) Uani 1 1 d D U . . .
H20F H 0.5297 0.3573 0.5289 0.064 Uiso 1 1 calc R U . . .
O21F O 0.5740(3) 0.3339(2) 0.5091(3) 0.060(3) Uani 1 1 d D U . . .
C22F C 0.5975(4) 0.3179(2) 0.5380(4) 0.054(4) Uani 1 1 d D U . . .
H22F H 0.6218 0.3276 0.5504 0.065 Uiso 1 1 calc R U . . .
C23F C 0.5680(4) 0.3103(2) 0.5740(3) 0.056(4) Uani 1 1 d D U . . .
H23F H 0.5612 0.2920 0.5724 0.068 Uiso 1 1 calc R U . . .
C24F C 0.5286(4) 0.3260(2) 0.5693(3) 0.056(4) Uani 1 1 d D U . . .
H24F H 0.5020 0.3160 0.5722 0.068 Uiso 1 1 calc R U . . .
O25F O 0.5330(4) 0.3448(2) 0.6022(3) 0.071(3) Uani 1 1 d D U . . .
C26F C 0.5564(4) 0.3336(3) 0.6367(4) 0.066(4) Uani 1 1 d D U . . .
C27F C 0.5803(6) 0.3542(3) 0.6607(6) 0.092(6) Uani 1 1 d D U . . .
H27S H 0.5948 0.3469 0.6858 0.138 Uiso 1 1 calc R U . . .
H27T H 0.5604 0.3671 0.6704 0.138 Uiso 1 1 calc R U . . .
H27U H 0.6012 0.3618 0.6412 0.138 Uiso 1 1 calc R U . . .
C28F C 0.5267(6) 0.3194(4) 0.6663(6) 0.097(6) Uani 1 1 d D U . . .
H28S H 0.5025 0.3133 0.6496 0.146 Uiso 1 1 calc R U . . .
H28T H 0.5168 0.3306 0.6893 0.146 Uiso 1 1 calc R U . . .
H28U H 0.5417 0.3051 0.6792 0.146 Uiso 1 1 calc R U . . .
O29F O 0.5845(3) 0.3170(2) 0.6164(3) 0.070(3) Uani 1 1 d D U . . .
C30F C 0.6144(5) 0.2954(3) 0.5120(4) 0.063(5) Uani 1 1 d D U . . .
H30K H 0.5919 0.2828 0.5072 0.076 Uiso 1 1 calc R U . . .
H30L H 0.6255 0.3009 0.4836 0.076 Uiso 1 1 calc R U . . .
O31F O 0.6478(3) 0.2852(2) 0.5384(3) 0.060(3) Uani 1 1 d D U . . .
C32F C 0.6684(3) 0.2655(2) 0.5226(4) 0.060(5) Uani 1 1 d D U . . .
O33F O 0.6562(3) 0.2539(2) 0.4921(3) 0.067(3) Uani 1 1 d D U . . .
C34F C 0.7043(3) 0.2580(2) 0.5514(3) 0.059(4) Uani 1 1 d D U . . .
C35F C 0.7156(4) 0.2731(3) 0.5859(4) 0.062(5) Uani 1 1 d D U . . .
H35F H 0.7005 0.2882 0.5915 0.075 Uiso 1 1 calc R U . . .
C36F C 0.7499(5) 0.2659(3) 0.6131(5) 0.089(6) Uani 1 1 d D U . . .
H36F H 0.7583 0.2760 0.6370 0.106 Uiso 1 1 calc R U . . .
C37F C 0.7708(5) 0.2435(3) 0.6035(5) 0.087(6) Uani 1 1 d D U . . .
H37F H 0.7937 0.2384 0.6214 0.104 Uiso 1 1 calc R U . . .
C38F C 0.7594(5) 0.2286(3) 0.5692(5) 0.087(6) Uani 1 1 d D U . . .
H38F H 0.7742 0.2134 0.5634 0.104 Uiso 1 1 calc R U . . .
C39F C 0.7259(4) 0.2361(2) 0.5431(4) 0.064(4) Uani 1 1 d D U . . .
H39F H 0.7177 0.2259 0.5193 0.077 Uiso 1 1 calc R U . . .
O10G O 0.3499(3) 0.27984(17) 0.3230(4) 0.047(3) Uani 1 1 d D U . . .
C10G C 0.3461(4) 0.3033(2) 0.3228(5) 0.046(4) Uani 1 1 d D U . . .
N11G N 0.3730(4) 0.31823(19) 0.3477(4) 0.049(3) Uani 1 1 d D U . . .
H11G H 0.3923 0.3106 0.3635 0.059 Uiso 1 1 calc R U . . .
C12G C 0.3718(4) 0.3440(2) 0.3494(5) 0.046(4) Uani 1 1 d D U . . .
N13G N 0.4002(4) 0.3557(2) 0.3738(4) 0.057(4) Uani 1 1 d D U . . .
H13M H 0.4008 0.3722 0.3747 0.068 Uiso 1 1 calc R U . . .
H13N H 0.4184 0.3469 0.3892 0.068 Uiso 1 1 calc R U . . .
N14G N 0.3447(4) 0.3577(2) 0.3266(4) 0.056(3) Uani 1 1 d D U . . .
C15G C 0.3173(4) 0.3433(2) 0.3045(5) 0.053(4) Uani 1 1 d D U . . .
C16G C 0.3152(4) 0.3175(2) 0.3025(5) 0.050(4) Uani 1 1 d D U . . .
N17G N 0.2814(4) 0.3102(2) 0.2755(4) 0.058(4) Uani 1 1 d D U . . .
C18G C 0.2639(5) 0.3314(2) 0.2645(5) 0.061(5) Uani 1 1 d D U . . .
H18G H 0.2393 0.3324 0.2469 0.074 Uiso 1 1 calc R U . . .
N19G N 0.2840(4) 0.35234(18) 0.2805(4) 0.053(3) Uani 1 1 d D U . . .
C20G C 0.2718(4) 0.37819(19) 0.2727(4) 0.066(4) Uani 1 1 d D U . . .
H20G H 0.2438 0.3781 0.2576 0.079 Uiso 1 1 calc R U . . .
O21G O 0.3015(4) 0.3897(2) 0.2451(3) 0.077(3) Uani 1 1 d D U . . .
C22G C 0.3204(4) 0.4112(3) 0.2654(5) 0.076(4) Uani 1 1 d D U . . .
H22G H 0.3123 0.4266 0.2489 0.091 Uiso 1 1 calc R U . . .
C23G C 0.3025(4) 0.4130(3) 0.3101(5) 0.080(4) Uani 1 1 d D U . . .
H23G H 0.3250 0.4097 0.3322 0.096 Uiso 1 1 calc R U . . .
C24G C 0.2675(4) 0.3940(2) 0.3137(4) 0.073(4) Uani 1 1 d D U . . .
H24G H 0.2691 0.3837 0.3408 0.088 Uiso 1 1 calc R U . . .
O25G O 0.2300(3) 0.4087(2) 0.3110(5) 0.098(4) Uani 1 1 d D U . . .
C26G C 0.2395(5) 0.4324(3) 0.3304(5) 0.103(5) Uani 1 1 d D U . . .
C27G C 0.2115(7) 0.4523(4) 0.3106(8) 0.142(9) Uani 1 1 d D U . . .
H27V H 0.2218 0.4690 0.3189 0.213 Uiso 1 1 calc R U . . .
H27W H 0.1824 0.4502 0.3210 0.213 Uiso 1 1 calc R U . . .
H27X H 0.2120 0.4508 0.2790 0.213 Uiso 1 1 calc R U . . .
C28G C 0.2353(8) 0.4297(5) 0.3785(5) 0.145(9) Uani 1 1 d D U . . .
H28V H 0.2586 0.4194 0.3896 0.218 Uiso 1 1 calc R U . . .
H28W H 0.2083 0.4215 0.3853 0.218 Uiso 1 1 calc R U . . .
H28X H 0.2362 0.4463 0.3920 0.218 Uiso 1 1 calc R U . . .
O29G O 0.2818(4) 0.4368(2) 0.3185(5) 0.105(4) Uani 1 1 d D U . . .
C30G C 0.3686(4) 0.4080(3) 0.2630(6) 0.079(5) Uani 1 1 d D U . . .
H30M H 0.3783 0.3950 0.2837 0.095 Uiso 1 1 calc R U . . .
H30N H 0.3774 0.4030 0.2335 0.095 Uiso 1 1 calc R U . . .
O31G O 0.3858(3) 0.4321(2) 0.2741(4) 0.076(4) Uani 1 1 d D U . . .
C32G C 0.4276(4) 0.4318(3) 0.2799(4) 0.090(5) Uani 1 1 d D U . . .
O33G O 0.4490(4) 0.4133(2) 0.2769(4) 0.097(4) Uani 1 1 d D U . . .
C34G C 0.4445(5) 0.4572(3) 0.2908(3) 0.098(6) Uani 1 1 d D U . . .
C35G C 0.4184(6) 0.4778(3) 0.2938(6) 0.118(7) Uani 1 1 d D U . . .
H35G H 0.3888 0.4761 0.2889 0.142 Uiso 1 1 calc R U . . .
C36G C 0.4361(7) 0.5018(3) 0.3043(6) 0.132(7) Uani 1 1 d D U . . .
H36G H 0.4189 0.5163 0.3067 0.159 Uiso 1 1 calc R U . . .
C37G C 0.4799(7) 0.5028(4) 0.3110(5) 0.139(8) Uani 1 1 d D U . . .
H37G H 0.4924 0.5185 0.3179 0.167 Uiso 1 1 calc R U . . .
C38G C 0.5054(6) 0.4821(4) 0.3079(6) 0.128(7) Uani 1 1 d D U . . .
H38G H 0.5350 0.4834 0.3127 0.154 Uiso 1 1 calc R U . . .
C39G C 0.4873(5) 0.4593(3) 0.2978(4) 0.097(6) Uani 1 1 d D U . . .
H39G H 0.5046 0.4447 0.2957 0.117 Uiso 1 1 calc R U . . .
O10H O 0.3586(3) 0.21620(19) 0.3295(3) 0.053(3) Uani 1 1 d D U . . .
C10H C 0.3277(4) 0.2148(2) 0.3039(4) 0.041(3) Uani 1 1 d D U . . .
N11H N 0.3103(3) 0.2366(2) 0.2860(4) 0.044(3) Uani 1 1 d D U . . .
H11H H 0.3210 0.2511 0.2944 0.053 Uiso 1 1 calc R U . . .
C12H C 0.2778(4) 0.2373(2) 0.2563(5) 0.046(4) Uani 1 1 d D U . . .
N13H N 0.2644(4) 0.2594(2) 0.2422(4) 0.057(4) Uani 1 1 d D U . . .
H13O H 0.2424 0.2603 0.2248 0.068 Uiso 1 1 calc R U . . .
H13P H 0.2774 0.2733 0.2503 0.068 Uiso 1 1 calc R U . . .
N14H N 0.2576(3) 0.21697(19) 0.2436(4) 0.045(3) Uani 1 1 d D U . . .
C15H C 0.2740(4) 0.1958(2) 0.2604(4) 0.040(3) Uani 1 1 d D U . . .
C16H C 0.3077(4) 0.1935(2) 0.2886(5) 0.044(4) Uani 1 1 d D U . . .
N17H N 0.3139(4) 0.1680(2) 0.2982(4) 0.055(3) Uani 1 1 d D U . . .
C18H C 0.2850(4) 0.1565(2) 0.2762(5) 0.049(4) Uani 1 1 d D U . . .
H18H H 0.2815 0.1388 0.2769 0.058 Uiso 1 1 calc R U . . .
N19H N 0.2601(3) 0.17201(19) 0.2517(4) 0.046(3) Uani 1 1 d D U . . .
C20H C 0.2273(3) 0.1638(3) 0.2221(4) 0.058(4) Uani 1 1 d D U . . .
H20H H 0.2204 0.1458 0.2281 0.069 Uiso 1 1 calc R U . . .
O21H O 0.2427(3) 0.1660(2) 0.1793(3) 0.062(3) Uani 1 1 d D U . . .
C22H C 0.2155(4) 0.1811(2) 0.1531(4) 0.057(4) Uani 1 1 d D U . . .
H22H H 0.2069 0.1710 0.1273 0.069 Uiso 1 1 calc R U . . .
C23H C 0.1764(4) 0.1865(3) 0.1794(4) 0.062(4) Uani 1 1 d D U . . .
H23H H 0.1672 0.2044 0.1768 0.075 Uiso 1 1 calc R U . . .
C24H C 0.1867(3) 0.1795(3) 0.2254(4) 0.062(4) Uani 1 1 d D U . . .
H24H H 0.1911 0.1948 0.2438 0.075 Uiso 1 1 calc R U . . .
O25H O 0.1523(3) 0.1650(2) 0.2404(4) 0.084(4) Uani 1 1 d D U . . .
C26H C 0.1221(4) 0.1617(3) 0.2070(5) 0.093(5) Uani 1 1 d D U . . .
C27H C 0.1111(8) 0.1339(3) 0.2056(8) 0.155(9) Uani 1 1 d D U . . .
H27Y H 0.0895 0.1309 0.1834 0.233 Uiso 1 1 calc R U . . .
H27Z H 0.1001 0.1286 0.2339 0.233 Uiso 1 1 calc R U . . .
H27 H 0.1365 0.1241 0.1987 0.233 Uiso 1 1 calc R U . . .
C28H C 0.0849(5) 0.1788(4) 0.2156(7) 0.117(7) Uani 1 1 d D U . . .
H28Y H 0.0950 0.1961 0.2192 0.176 Uiso 1 1 calc R U . . .
H28Z H 0.0704 0.1734 0.2421 0.176 Uiso 1 1 calc R U . . .
H28 H 0.0652 0.1780 0.1912 0.176 Uiso 1 1 calc R U . . .
O29H O 0.1428(4) 0.1690(3) 0.1687(4) 0.108(4) Uani 1 1 d D U . . .
C30H C 0.2390(5) 0.2044(3) 0.1372(5) 0.067(5) Uani 1 1 d D U . . .
H30O H 0.2426 0.2167 0.1610 0.080 Uiso 1 1 calc R U . . .
H30P H 0.2673 0.1998 0.1261 0.080 Uiso 1 1 calc R U . . .
O31H O 0.2138(4) 0.2150(2) 0.1033(3) 0.070(3) Uani 1 1 d D U . . .
C32H C 0.2292(4) 0.2351(2) 0.0835(4) 0.065(5) Uani 1 1 d D U . . .
O33H O 0.2594(4) 0.2464(2) 0.0961(4) 0.082(4) Uani 1 1 d D U . . .
C34H C 0.2023(4) 0.2437(2) 0.0467(3) 0.059(4) Uani 1 1 d D U . . .
C35H C 0.1680(4) 0.2292(3) 0.0346(5) 0.088(6) Uani 1 1 d D U . . .
H35H H 0.1615 0.2141 0.0495 0.106 Uiso 1 1 calc R U . . .
C36H C 0.1424(5) 0.2375(3) -0.0007(5) 0.102(6) Uani 1 1 d D U . . .
H36H H 0.1186 0.2279 -0.0099 0.123 Uiso 1 1 calc R U . . .
C37H C 0.1530(5) 0.2598(3) -0.0214(5) 0.100(6) Uani 1 1 d D U . . .
H37H H 0.1361 0.2654 -0.0449 0.120 Uiso 1 1 calc R U . . .
C38H C 0.1872(5) 0.2739(3) -0.0088(5) 0.088(6) Uani 1 1 d D U . . .
H38H H 0.1939 0.2891 -0.0232 0.105 Uiso 1 1 calc R U . . .
C39H C 0.2116(5) 0.2655(2) 0.0253(4) 0.069(5) Uani 1 1 d D U . . .
H39H H 0.2354 0.2751 0.0342 0.083 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O10D 2.808(10) . ?
K1 O10D 2.808(10) 3_655 ?
K1 O10A 2.810(9) . ?
K1 O10A 2.810(9) 3_655 ?
K1 O10C 2.816(9) . ?
K1 O10C 2.816(9) 3_655 ?
K1 O10B 2.824(9) . ?
K1 O10B 2.824(9) 3_655 ?
K1 K2 3.551(3) . ?
K1 K2 3.551(3) 3_655 ?
K2 O10F 2.685(11) . ?
K2 O10H 2.693(11) . ?
K2 O10E 2.755(10) . ?
K2 O10G 2.766(10) . ?
K2 O10A 2.870(10) . ?
K2 O10D 2.961(10) . ?
K2 O10B 2.963(10) . ?
K2 O10C 2.976(10) . ?
O10A C10A 1.257(10) . ?
C10A C16A 1.386(11) . ?
C10A N11A 1.388(10) . ?
N11A C12A 1.391(10) . ?
N11A H11A 0.8800 . ?
C12A N14A 1.327(10) . ?
C12A N13A 1.330(10) . ?
N13A H13A 0.8800 . ?
N13A H13B 0.8800 . ?
N14A C15A 1.351(10) . ?
C15A N19A 1.376(10) . ?
C15A C16A 1.381(11) . ?
C16A N17A 1.411(10) . ?
N17A C18A 1.289(11) . ?
C18A N19A 1.372(10) . ?
C18A H18A 0.9500 . ?
N19A C20A 1.453(10) . ?
C20A O21A 1.410(11) . ?
C20A C24I 1.525(12) . ?
C20A C24A 1.525(12) . ?
C20A H20A 1.0000 . ?
O21A C22A 1.438(11) . ?
C22A C23I 1.489(12) . ?
C22A C23A 1.489(12) . ?
C22A C30A 1.546(12) . ?
C22A H22A 1.0000 . ?
C23A O29A 1.432(12) . ?
C23A C24A 1.505(11) . ?
C23A H23A 1.0000 . ?
C24A O25A 1.415(12) . ?
C24A H24A 1.0000 . ?
O25A C26A 1.426(12) . ?
C26A O29A 1.414(12) . ?
C26A C28A 1.501(14) . ?
C26A C27A 1.516(14) . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C30A O31A 1.431(11) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
O31A C32A 1.334(11) . ?
C32A O33A 1.195(11) . ?
C32A C34A 1.494(12) . ?
C34A C39A 1.363(12) . ?
C34A C35A 1.383(12) . ?
C35A C36A 1.425(14) . ?
C35A H35A 0.9500 . ?
C36A C37A 1.399(14) . ?
C36A H36A 0.9500 . ?
C37A C38A 1.365(14) . ?
C37A H37A 0.9500 . ?
C38A C39A 1.380(13) . ?
C38A H38A 0.9500 . ?
C39A H39A 0.9500 . ?
C23I O29I 1.477(12) . ?
C23I C24I 1.505(11) . ?
C23I H23I 1.0000 . ?
C24I O25I 1.418(12) . ?
C24I H24I 1.0000 . ?
O25I C26I 1.429(12) . ?
C26I O29I 1.409(12) . ?
C26I C28I 1.508(14) . ?
C26I C27I 1.512(14) . ?
C27I H27D 0.9800 . ?
C27I H27E 0.9800 . ?
C27I H27F 0.9800 . ?
C28I H28D 0.9800 . ?
C28I H28E 0.9800 . ?
C28I H28F 0.9800 . ?
O10B C10B 1.254(9) . ?
C10B C16B 1.386(10) . ?
C10B N11B 1.393(10) . ?
N11B C12B 1.381(10) . ?
N11B H11B 0.8800 . ?
C12B N14B 1.320(10) . ?
C12B N13B 1.331(11) . ?
N13B H13C 0.8800 . ?
N13B H13D 0.8800 . ?
N14B C15B 1.353(10) . ?
C15B N19B 1.376(10) . ?
C15B C16B 1.394(11) . ?
C16B N17B 1.401(10) . ?
N17B C18B 1.296(11) . ?
C18B N19B 1.372(11) . ?
C18B H18B 0.9500 . ?
N19B C20B 1.447(10) . ?
C20B O21B 1.417(11) . ?
C20B C24B 1.538(12) . ?
C20B H20B 1.0000 . ?
O21B C22B 1.434(11) . ?
C22B C23B 1.507(12) . ?
C22B C30B 1.532(12) . ?
C22B H22B 1.0000 . ?
C23B O29B 1.465(11) . ?
C23B C24B 1.510(12) . ?
C23B H23B 1.0000 . ?
C24B O25B 1.413(11) . ?
C24B H24B 1.0000 . ?
O25B C26B 1.427(12) . ?
C26B O29B 1.408(12) . ?
C26B C28B 1.508(13) . ?
C26B C27B 1.519(13) . ?
C27B H27G 0.9800 . ?
C27B H27H 0.9800 . ?
C27B H27I 0.9800 . ?
C28B H28G 0.9800 . ?
C28B H28H 0.9800 . ?
C28B H28I 0.9800 . ?
C30B O31B 1.423(11) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
O31B C32B 1.336(12) . ?
C32B O33B 1.196(12) . ?
C32B C34B 1.495(13) . ?
C34B C39B 1.372(13) . ?
C34B C35B 1.380(13) . ?
C35B C36B 1.423(14) . ?
C35B H35B 0.9500 . ?
C36B C37B 1.397(15) . ?
C36B H36B 0.9500 . ?
C37B C38B 1.367(15) . ?
C37B H37B 0.9500 . ?
C38B C39B 1.385(14) . ?
C38B H38B 0.9500 . ?
C39B H39B 0.9500 . ?
O10C C10C 1.257(9) . ?
C10C C16C 1.386(10) . ?
C10C N11C 1.392(10) . ?
N11C C12C 1.378(10) . ?
N11C H11C 0.8800 . ?
C12C N14C 1.326(10) . ?
C12C N13C 1.328(10) . ?
N13C H13E 0.8800 . ?
N13C H13F 0.8800 . ?
N14C C15C 1.349(10) . ?
C15C N19C 1.371(10) . ?
C15C C16C 1.388(11) . ?
C16C N17C 1.399(10) . ?
N17C C18C 1.295(11) . ?
C18C N19C 1.372(11) . ?
C18C H18C 0.9500 . ?
N19C C20C 1.458(10) . ?
C20C O21C 1.413(11) . ?
C20C C24C 1.524(12) . ?
C20C H20C 1.0000 . ?
O21C C22C 1.435(11) . ?
C22C C23C 1.502(12) . ?
C22C C30C 1.525(12) . ?
C22C H22C 1.0000 . ?
C23C O29C 1.453(11) . ?
C23C C24C 1.512(12) . ?
C23C H23C 1.0000 . ?
C24C O25C 1.421(11) . ?
C24C H24C 1.0000 . ?
O25C C26C 1.419(11) . ?
C26C O29C 1.414(11) . ?
C26C C28C 1.506(13) . ?
C26C C27C 1.515(13) . ?
C27C H27J 0.9800 . ?
C27C H27K 0.9800 . ?
C27C H27L 0.9800 . ?
C28C H28J 0.9800 . ?
C28C H28K 0.9800 . ?
C28C H28L 0.9800 . ?
C30C O31C 1.427(11) . ?
C30C H30E 0.9900 . ?
C30C H30F 0.9900 . ?
O31C C32C 1.341(11) . ?
C32C O33C 1.204(11) . ?
C32C C34C 1.491(13) . ?
C34C C35C 1.374(13) . ?
C34C C39C 1.374(13) . ?
C35C C36C 1.422(14) . ?
C35C H35C 0.9500 . ?
C36C C37C 1.396(15) . ?
C36C H36C 0.9500 . ?
C37C C38C 1.371(15) . ?
C37C H37C 0.9500 . ?
C38C C39C 1.382(14) . ?
C38C H38C 0.9500 . ?
C39C H39C 0.9500 . ?
O10D C10D 1.265(9) . ?
C10D C16D 1.386(11) . ?
C10D N11D 1.387(10) . ?
N11D C12D 1.378(10) . ?
N11D H11D 0.8800 . ?
C12D N14D 1.325(10) . ?
C12D N13D 1.333(10) . ?
N13D H13G 0.8800 . ?
N13D H13H 0.8800 . ?
N14D C15D 1.358(10) . ?
C15D C16D 1.377(11) . ?
C15D N19D 1.385(10) . ?
C16D N17D 1.401(10) . ?
N17D C18D 1.300(11) . ?
C18D N19D 1.371(10) . ?
C18D H18D 0.9500 . ?
N19D C20D 1.444(10) . ?
C20D O21D 1.408(11) . ?
C20D C24D 1.535(12) . ?
C20D H20D 1.0000 . ?
O21D C22D 1.440(11) . ?
C22D C23D 1.507(12) . ?
C22D C30D 1.534(12) . ?
C22D H22D 1.0000 . ?
C23D O29D 1.474(12) . ?
C23D C24D 1.513(12) . ?
C23D H23D 1.0000 . ?
C24D O25D 1.418(11) . ?
C24D H24D 1.0000 . ?
O25D C26D 1.423(11) . ?
C26D O29D 1.408(12) . ?
C26D C28D 1.508(13) . ?
C26D C27D 1.517(13) . ?
C27D H27M 0.9800 . ?
C27D H27N 0.9800 . ?
C27D H27O 0.9800 . ?
C28D H28M 0.9800 . ?
C28D H28N 0.9800 . ?
C28D H28O 0.9800 . ?
C30D O31D 1.431(11) . ?
C30D H30G 0.9900 . ?
C30D H30H 0.9900 . ?
O31D C32D 1.334(12) . ?
C32D O33D 1.193(11) . ?
C32D C34D 1.489(13) . ?
C34D C39D 1.368(13) . ?
C34D C35D 1.383(13) . ?
C35D C36D 1.427(14) . ?
C35D H35D 0.9500 . ?
C36D C37D 1.398(15) . ?
C36D H36D 0.9500 . ?
C37D C38D 1.371(15) . ?
C37D H37D 0.9500 . ?
C38D C39D 1.378(14) . ?
C38D H38D 0.9500 . ?
C39D H39D 0.9500 . ?
O10E C10E 1.250(10) . ?
C10E C16E 1.386(11) . ?
C10E N11E 1.388(10) . ?
N11E C12E 1.380(10) . ?
N11E H11E 0.8800 . ?
C12E N13E 1.325(10) . ?
C12E N14E 1.328(10) . ?
N13E H13I 0.8800 . ?
N13E H13J 0.8800 . ?
N14E C15E 1.351(10) . ?
C15E N19E 1.366(10) . ?
C15E C16E 1.384(11) . ?
C16E N17E 1.408(10) . ?
N17E C18E 1.291(11) . ?
C18E N19E 1.377(11) . ?
C18E H18E 0.9500 . ?
N19E C20E 1.446(10) . ?
C20E O21E 1.410(11) . ?
C20E C24E 1.521(12) . ?
C20E H20E 1.0000 . ?
O21E C22E 1.419(11) . ?
C22E C23E 1.501(12) . ?
C22E C30E 1.526(12) . ?
C22E H22E 1.0000 . ?
C23E O29E 1.451(11) . ?
C23E C24E 1.509(12) . ?
C23E H23E 1.0000 . ?
C24E O25E 1.411(11) . ?
C24E H24E 1.0000 . ?
O25E C26E 1.418(12) . ?
C26E O29E 1.404(12) . ?
C26E C28E 1.513(14) . ?
C26E C27E 1.513(13) . ?
C27E H27P 0.9800 . ?
C27E H27Q 0.9800 . ?
C27E H27R 0.9800 . ?
C28E H28P 0.9800 . ?
C28E H28Q 0.9800 . ?
C28E H28R 0.9800 . ?
C30E O31E 1.417(11) . ?
C30E H30I 0.9900 . ?
C30E H30J 0.9900 . ?
O31E C32E 1.332(12) . ?
C32E O33E 1.194(11) . ?
C32E C34E 1.490(13) . ?
C34E C39E 1.366(13) . ?
C34E C35E 1.381(13) . ?
C35E C36E 1.428(14) . ?
C35E H35E 0.9500 . ?
C36E C37E 1.388(15) . ?
C36E H36E 0.9500 . ?
C37E C38E 1.368(15) . ?
C37E H37E 0.9500 . ?
C38E C39E 1.384(14) . ?
C38E H38E 0.9500 . ?
C39E H39E 0.9500 . ?
O10F C10F 1.256(10) . ?
C10F C16F 1.382(11) . ?
C10F N11F 1.387(10) . ?
N11F C12F 1.381(10) . ?
N11F H11F 0.8800 . ?
C12F N14F 1.322(10) . ?
C12F N13F 1.324(10) . ?
N13F H13K 0.8800 . ?
N13F H13L 0.8800 . ?
N14F C15F 1.354(10) . ?
C15F N19F 1.375(10) . ?
C15F C16F 1.385(11) . ?
C16F N17F 1.407(11) . ?
N17F C18F 1.292(11) . ?
C18F N19F 1.366(11) . ?
C18F H18F 0.9500 . ?
N19F C20F 1.453(10) . ?
C20F O21F 1.409(11) . ?
C20F C24F 1.531(12) . ?
C20F H20F 1.0000 . ?
O21F C22F 1.438(11) . ?
C22F C23F 1.505(12) . ?
C22F C30F 1.539(12) . ?
C22F H22F 1.0000 . ?
C23F O29F 1.452(11) . ?
C23F C24F 1.505(12) . ?
C23F H23F 1.0000 . ?
C24F O25F 1.430(11) . ?
C24F H24F 1.0000 . ?
O25F C26F 1.426(12) . ?
C26F O29F 1.404(12) . ?
C26F C28F 1.511(13) . ?
C26F C27F 1.523(13) . ?
C27F H27S 0.9800 . ?
C27F H27T 0.9800 . ?
C27F H27U 0.9800 . ?
C28F H28S 0.9800 . ?
C28F H28T 0.9800 . ?
C28F H28U 0.9800 . ?
C30F O31F 1.438(11) . ?
C30F H30K 0.9900 . ?
C30F H30L 0.9900 . ?
O31F C32F 1.329(11) . ?
C32F O33F 1.190(11) . ?
C32F C34F 1.494(13) . ?
C34F C39F 1.375(12) . ?
C34F C35F 1.381(13) . ?
C35F C36F 1.426(14) . ?
C35F H35F 0.9500 . ?
C36F C37F 1.392(14) . ?
C36F H36F 0.9500 . ?
C37F C38F 1.371(14) . ?
C37F H37F 0.9500 . ?
C38F C39F 1.389(13) . ?
C38F H38F 0.9500 . ?
C39F H39F 0.9500 . ?
O10G C10G 1.252(10) . ?
C10G C16G 1.386(11) . ?
C10G N11G 1.396(10) . ?
N11G C12G 1.374(10) . ?
N11G H11G 0.8800 . ?
C12G N14G 1.324(11) . ?
C12G N13G 1.326(11) . ?
N13G H13M 0.8800 . ?
N13G H13N 0.8800 . ?
N14G C15G 1.344(10) . ?
C15G N19G 1.373(10) . ?
C15G C16G 1.377(11) . ?
C16G N17G 1.407(11) . ?
N17G C18G 1.303(11) . ?
C18G N19G 1.373(11) . ?
C18G H18G 0.9500 . ?
N19G C20G 1.449(11) . ?
C20G O21G 1.409(11) . ?
C20G C24G 1.527(12) . ?
C20G H20G 1.0000 . ?
O21G C22G 1.433(11) . ?
C22G C23G 1.495(12) . ?
C22G C30G 1.534(12) . ?
C22G H22G 1.0000 . ?
C23G O29G 1.451(12) . ?
C23G C24G 1.504(12) . ?
C23G H23G 1.0000 . ?
C24G O25G 1.423(11) . ?
C24G H24G 1.0000 . ?
O25G C26G 1.427(12) . ?
C26G O29G 1.406(12) . ?
C26G C28G 1.499(14) . ?
C26G C27G 1.513(13) . ?
C27G H27V 0.9800 . ?
C27G H27W 0.9800 . ?
C27G H27X 0.9800 . ?
C28G H28V 0.9800 . ?
C28G H28W 0.9800 . ?
C28G H28X 0.9800 . ?
C30G O31G 1.434(11) . ?
C30G H30M 0.9900 . ?
C30G H30N 0.9900 . ?
O31G C32G 1.334(12) . ?
C32G O33G 1.200(12) . ?
C32G C34G 1.488(13) . ?
C34G C39G 1.373(13) . ?
C34G C35G 1.376(13) . ?
C35G C36G 1.432(14) . ?
C35G H35G 0.9500 . ?
C36G C37G 1.399(15) . ?
C36G H36G 0.9500 . ?
C37G C38G 1.370(15) . ?
C37G H37G 0.9500 . ?
C38G C39G 1.379(14) . ?
C38G H38G 0.9500 . ?
C39G H39G 0.9500 . ?
O10H C10H 1.258(10) . ?
C10H C16H 1.384(11) . ?
C10H N11H 1.398(10) . ?
N11H C12H 1.378(10) . ?
N11H H11H 0.8800 . ?
C12H N14H 1.318(10) . ?
C12H N13H 1.325(10) . ?
N13H H13O 0.8800 . ?
N13H H13P 0.8800 . ?
N14H C15H 1.345(10) . ?
C15H N19H 1.366(10) . ?
C15H C16H 1.382(11) . ?
C16H N17H 1.400(10) . ?
N17H C18H 1.294(11) . ?
C18H N19H 1.369(11) . ?
C18H H18H 0.9500 . ?
N19H C20H 1.447(10) . ?
C20H O21H 1.413(11) . ?
C20H C24H 1.534(12) . ?
C20H H20H 1.0000 . ?
O21H C22H 1.427(11) . ?
C22H C23H 1.505(12) . ?
C22H C30H 1.528(12) . ?
C22H H22H 1.0000 . ?
C23H O29H 1.450(12) . ?
C23H C24H 1.504(12) . ?
C23H H23H 1.0000 . ?
C24H O25H 1.411(11) . ?
C24H H24H 1.0000 . ?
O25H C26H 1.416(12) . ?
C26H O29H 1.410(12) . ?
C26H C28H 1.508(14) . ?
C26H C27H 1.522(13) . ?
C27H H27Y 0.9800 . ?
C27H H27Z 0.9800 . ?
C27H H27 0.9800 . ?
C28H H28Y 0.9800 . ?
C28H H28Z 0.9800 . ?
C28H H28 0.9800 . ?
C30H O31H 1.430(11) . ?
C30H H30O 0.9900 . ?
C30H H30P 0.9900 . ?
O31H C32H 1.328(11) . ?
C32H O33H 1.194(11) . ?
C32H C34H 1.492(13) . ?
C34H C39H 1.367(12) . ?
C34H C35H 1.379(13) . ?
C35H C36H 1.426(14) . ?
C35H H35H 0.9500 . ?
C36H C37H 1.388(15) . ?
C36H H36H 0.9500 . ?
C37H C38H 1.373(14) . ?
C37H H37H 0.9500 . ?
C38H C39H 1.379(13) . ?
C38H H38H 0.9500 . ?
C39H H39H 0.9500 . ?

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
O10D K1 O10D 116.3(4) . 3_655 ?
O10D K1 O10A 70.2(3) . . ?
O10D K1 O10A 73.4(3) 3_655 . ?
O10D K1 O10A 73.4(3) . 3_655 ?
O10D K1 O10A 70.2(3) 3_655 3_655 ?
O10A K1 O10A 107.4(4) . 3_655 ?
O10D K1 O10C 69.6(3) . . ?
O10D K1 O10C 173.1(3) 3_655 . ?
O10A K1 O10C 106.3(3) . . ?
O10A K1 O10C 116.1(3) 3_655 . ?
O10D K1 O10C 173.1(3) . 3_655 ?
O10D K1 O10C 69.6(3) 3_655 3_655 ?
O10A K1 O10C 116.1(3) . 3_655 ?
O10A K1 O10C 106.3(3) 3_655 3_655 ?
O10C K1 O10C 104.9(4) . 3_655 ?
O10D K1 O10B 107.9(3) . . ?
O10D K1 O10B 104.9(3) 3_655 . ?
O10A K1 O10B 68.7(3) . . ?
O10A K1 O10B 174.7(3) 3_655 . ?
O10C K1 O10B 68.9(3) . . ?
O10C K1 O10B 73.0(3) 3_655 . ?
O10D K1 O10B 104.9(3) . 3_655 ?
O10D K1 O10B 107.9(3) 3_655 3_655 ?
O10A K1 O10B 174.7(3) . 3_655 ?
O10A K1 O10B 68.7(3) 3_655 3_655 ?
O10C K1 O10B 73.0(3) . 3_655 ?
O10C K1 O10B 68.9(3) 3_655 3_655 ?
O10B K1 O10B 115.3(4) . 3_655 ?
O10F K2 O10H 120.0(4) . . ?
O10F K2 O10E 75.9(3) . . ?
O10H K2 O10E 74.1(3) . . ?
O10F K2 O10G 74.2(3) . . ?
O10H K2 O10G 77.1(3) . . ?
O10E K2 O10G 119.3(3) . . ?
O10F K2 O10A 114.7(3) . . ?
O10H K2 O10A 102.7(3) . . ?
O10E K2 O10A 71.0(3) . . ?
O10G K2 O10A 168.6(3) . . ?
O10F K2 O10D 166.7(3) . . ?
O10H K2 O10D 70.7(3) . . ?
O10E K2 O10D 116.1(3) . . ?
O10G K2 O10D 102.4(3) . . ?
O10A K2 O10D 67.2(3) . . ?
O10F K2 O10B 70.0(3) . . ?
O10H K2 O10B 168.2(3) . . ?
O10E K2 O10B 104.1(3) . . ?
O10G K2 O10B 113.2(3) . . ?
O10A K2 O10B 66.1(3) . . ?
O10D K2 O10B 100.5(3) . . ?
O10F K2 O10C 101.6(3) . . ?
O10H K2 O10C 115.9(3) . . ?
O10E K2 O10C 168.7(3) . . ?
O10G K2 O10C 69.7(3) . . ?
O10A K2 O10C 100.7(3) . . ?
O10D K2 O10C 65.4(3) . . ?
O10B K2 O10C 65.0(3) . . ?
C10A O10A K1 129.1(8) . . ?
C10A O10A K2 123.5(8) . . ?
K1 O10A K2 77.4(2) . . ?
O10A C10A C16A 129.1(10) . . ?
O10A C10A N11A 118.7(9) . . ?
C16A C10A N11A 112.2(9) . . ?
C10A N11A C12A 124.7(9) . . ?
C10A N11A H11A 117.7 . . ?
C12A N11A H11A 117.7 . . ?
N14A C12A N13A 119.6(10) . . ?
N14A C12A N11A 123.1(10) . . ?
N13A C12A N11A 117.4(10) . . ?
C12A N13A H13A 120.0 . . ?
C12A N13A H13B 120.0 . . ?
H13A N13A H13B 120.0 . . ?
C12A N14A C15A 112.2(9) . . ?
N14A C15A N19A 125.0(9) . . ?
N14A C15A C16A 128.0(9) . . ?
N19A C15A C16A 107.0(8) . . ?
C15A C16A C10A 119.8(9) . . ?
C15A C16A N17A 108.6(8) . . ?
C10A C16A N17A 131.6(9) . . ?
C18A N17A C16A 104.9(9) . . ?
N17A C18A N19A 114.2(9) . . ?
N17A C18A H18A 122.9 . . ?
N19A C18A H18A 122.9 . . ?
C18A N19A C15A 105.3(8) . . ?
C18A N19A C20A 126.5(9) . . ?
C15A N19A C20A 128.2(9) . . ?
O21A C20A N19A 109.8(10) . . ?
O21A C20A C24I 109.0(9) . . ?
N19A C20A C24I 112.1(9) . . ?
O21A C20A C24A 109.0(9) . . ?
N19A C20A C24A 112.1(9) . . ?
O21A C20A H20A 108.6 . . ?
N19A C20A H20A 108.6 . . ?
C24A C20A H20A 108.6 . . ?
C20A O21A C22A 111.1(9) . . ?
O21A C22A C23I 107.1(9) . . ?
O21A C22A C23A 107.1(9) . . ?
O21A C22A C30A 105.7(9) . . ?
C23I C22A C30A 112.3(11) . . ?
C23A C22A C30A 112.3(11) . . ?
O21A C22A H22A 110.5 . . ?
C23A C22A H22A 110.5 . . ?
C30A C22A H22A 110.5 . . ?
O29A C23A C22A 122.1(13) . . ?
O29A C23A C24A 104.9(9) . . ?
C22A C23A C24A 108.5(9) . . ?
O29A C23A H23A 106.9 . . ?
C22A C23A H23A 106.9 . . ?
C24A C23A H23A 106.9 . . ?
O25A C24A C23A 105.6(8) . . ?
O25A C24A C20A 113.4(13) . . ?
C23A C24A C20A 103.9(9) . . ?
O25A C24A H24A 111.2 . . ?
C23A C24A H24A 111.2 . . ?
C20A C24A H24A 111.2 . . ?
C24A O25A C26A 108.4(9) . . ?
O29A C26A O25A 105.3(10) . . ?
O29A C26A C28A 110.6(13) . . ?
O25A C26A C28A 109.5(13) . . ?
O29A C26A C27A 107.7(13) . . ?
O25A C26A C27A 109.1(14) . . ?
C28A C26A C27A 114.3(14) . . ?
C26A C27A H27A 109.5 . . ?
C26A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C26A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C26A C28A H28A 109.5 . . ?
C26A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C26A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26A O29A C23A 107.3(9) . . ?
O31A C30A C22A 106.2(9) . . ?
O31A C30A H30A 110.5 . . ?
C22A C30A H30A 110.5 . . ?
O31A C30A H30B 110.5 . . ?
C22A C30A H30B 110.5 . . ?
H30A C30A H30B 108.7 . . ?
C32A O31A C30A 116.0(9) . . ?
O33A C32A O31A 122.3(11) . . ?
O33A C32A C34A 125.4(11) . . ?
O31A C32A C34A 111.9(10) . . ?
C39A C34A C35A 119.5(11) . . ?
C39A C34A C32A 119.9(11) . . ?
C35A C34A C32A 120.6(11) . . ?
C34A C35A C36A 119.7(12) . . ?
C34A C35A H35A 120.1 . . ?
C36A C35A H35A 120.1 . . ?
C37A C36A C35A 118.0(12) . . ?
C37A C36A H36A 121.0 . . ?
C35A C36A H36A 121.0 . . ?
C38A C37A C36A 121.6(12) . . ?
C38A C37A H37A 119.2 . . ?
C36A C37A H37A 119.2 . . ?
C37A C38A C39A 118.7(13) . . ?
C37A C38A H38A 120.7 . . ?
C39A C38A H38A 120.7 . . ?
C34A C39A C38A 122.5(12) . . ?
C34A C39A H39A 118.8 . . ?
C38A C39A H39A 118.8 . . ?
O29I C23I C22A 92.6(11) . . ?
O29I C23I C24I 100.5(9) . . ?
C22A C23I C24I 108.5(9) . . ?
O29I C23I H23I 117.2 . . ?
C22A C23I H23I 117.2 . . ?
C24I C23I H23I 117.2 . . ?
O25I C24I C23I 106.6(8) . . ?
O25I C24I C20A 106.3(15) . . ?
C23I C24I C20A 103.9(9) . . ?
O25I C24I H24I 113.1 . . ?
C23I C24I H24I 113.1 . . ?
C20A C24I H24I 113.1 . . ?
C24I O25I C26I 108.1(9) . . ?
O29I C26I O25I 104.6(10) . . ?
O29I C26I C28I 110.1(14) . . ?
O25I C26I C28I 108.8(14) . . ?
O29I C26I C27I 111.1(14) . . ?
O25I C26I C27I 107.9(13) . . ?
C28I C26I C27I 113.8(14) . . ?
C26I C27I H27D 109.5 . . ?
C26I C27I H27E 109.5 . . ?
H27D C27I H27E 109.5 . . ?
C26I C27I H27F 109.5 . . ?
H27D C27I H27F 109.5 . . ?
H27E C27I H27F 109.5 . . ?
C26I C28I H28D 109.5 . . ?
C26I C28I H28E 109.5 . . ?
H28D C28I H28E 109.5 . . ?
C26I C28I H28F 109.5 . . ?
H28D C28I H28F 109.5 . . ?
H28E C28I H28F 109.5 . . ?
C26I O29I C23I 105.2(9) . . ?
C10B O10B K1 126.7(8) . . ?
C10B O10B K2 126.7(9) . . ?
K1 O10B K2 75.7(2) . . ?
O10B C10B C16B 129.0(10) . . ?
O10B C10B N11B 119.3(9) . . ?
C16B C10B N11B 111.6(9) . . ?
C12B N11B C10B 125.1(9) . . ?
C12B N11B H11B 117.5 . . ?
C10B N11B H11B 117.5 . . ?
N14B C12B N13B 119.5(10) . . ?
N14B C12B N11B 123.6(10) . . ?
N13B C12B N11B 116.8(10) . . ?
C12B N13B H13C 120.0 . . ?
C12B N13B H13D 120.0 . . ?
H13C N13B H13D 120.0 . . ?
C12B N14B C15B 112.0(9) . . ?
N14B C15B N19B 125.3(9) . . ?
N14B C15B C16B 127.7(9) . . ?
N19B C15B C16B 107.0(8) . . ?
C10B C16B C15B 119.8(9) . . ?
C10B C16B N17B 131.4(9) . . ?
C15B C16B N17B 108.5(8) . . ?
C18B N17B C16B 105.0(9) . . ?
N17B C18B N19B 114.4(9) . . ?
N17B C18B H18B 122.8 . . ?
N19B C18B H18B 122.8 . . ?
C18B N19B C15B 105.0(8) . . ?
C18B N19B C20B 124.3(9) . . ?
C15B N19B C20B 130.1(9) . . ?
O21B C20B N19B 108.6(9) . . ?
O21B C20B C24B 107.1(8) . . ?
N19B C20B C24B 113.6(9) . . ?
O21B C20B H20B 109.1 . . ?
N19B C20B H20B 109.1 . . ?
C24B C20B H20B 109.1 . . ?
C20B O21B C22B 111.9(8) . . ?
O21B C22B C23B 105.2(9) . . ?
O21B C22B C30B 108.2(10) . . ?
C23B C22B C30B 114.0(11) . . ?
O21B C22B H22B 109.8 . . ?
C23B C22B H22B 109.8 . . ?
C30B C22B H22B 109.8 . . ?
O29B C23B C22B 110.2(11) . . ?
O29B C23B C24B 101.9(9) . . ?
C22B C23B C24B 106.3(9) . . ?
O29B C23B H23B 112.6 . . ?
C22B C23B H23B 112.6 . . ?
C24B C23B H23B 112.6 . . ?
O25B C24B C23B 104.1(9) . . ?
O25B C24B C20B 111.0(11) . . ?
C23B C24B C20B 102.3(9) . . ?
O25B C24B H24B 112.9 . . ?
C23B C24B H24B 112.9 . . ?
C20B C24B H24B 112.9 . . ?
C24B O25B C26B 110.6(9) . . ?
O29B C26B O25B 105.3(9) . . ?
O29B C26B C28B 110.8(12) . . ?
O25B C26B C28B 110.5(11) . . ?
O29B C26B C27B 109.4(12) . . ?
O25B C26B C27B 108.1(12) . . ?
C28B C26B C27B 112.4(12) . . ?
C26B C27B H27G 109.5 . . ?
C26B C27B H27H 109.5 . . ?
H27G C27B H27H 109.5 . . ?
C26B C27B H27I 109.5 . . ?
H27G C27B H27I 109.5 . . ?
H27H C27B H27I 109.5 . . ?
C26B C28B H28G 109.5 . . ?
C26B C28B H28H 109.5 . . ?
H28G C28B H28H 109.5 . . ?
C26B C28B H28I 109.5 . . ?
H28G C28B H28I 109.5 . . ?
H28H C28B H28I 109.5 . . ?
C26B O29B C23B 106.5(9) . . ?
O31B C30B C22B 107.8(11) . . ?
O31B C30B H30C 110.1 . . ?
C22B C30B H30C 110.1 . . ?
O31B C30B H30D 110.1 . . ?
C22B C30B H30D 110.1 . . ?
H30C C30B H30D 108.5 . . ?
C32B O31B C30B 116.0(11) . . ?
O33B C32B O31B 121.9(13) . . ?
O33B C32B C34B 123.4(13) . . ?
O31B C32B C34B 113.9(12) . . ?
C39B C34B C35B 119.4(13) . . ?
C39B C34B C32B 119.4(13) . . ?
C35B C34B C32B 121.2(13) . . ?
C34B C35B C36B 120.0(14) . . ?
C34B C35B H35B 120.0 . . ?
C36B C35B H35B 120.0 . . ?
C37B C36B C35B 117.9(15) . . ?
C37B C36B H36B 121.1 . . ?
C35B C36B H36B 121.1 . . ?
C38B C37B C36B 122.2(15) . . ?
C38B C37B H37B 118.9 . . ?
C36B C37B H37B 118.9 . . ?
C37B C38B C39B 118.1(15) . . ?
C37B C38B H38B 120.9 . . ?
C39B C38B H38B 120.9 . . ?
C34B C39B C38B 122.4(15) . . ?
C34B C39B H39B 118.8 . . ?
C38B C39B H39B 118.8 . . ?
C10C O10C K1 127.7(8) . . ?
C10C O10C K2 122.5(8) . . ?
K1 O10C K2 75.6(2) . . ?
O10C C10C C16C 127.7(10) . . ?
O10C C10C N11C 119.6(9) . . ?
C16C C10C N11C 112.6(9) . . ?
C12C N11C C10C 125.0(9) . . ?
C12C N11C H11C 117.5 . . ?
C10C N11C H11C 117.5 . . ?
N14C C12C N13C 118.6(10) . . ?
N14C C12C N11C 122.7(10) . . ?
N13C C12C N11C 118.7(10) . . ?
C12C N13C H13E 120.0 . . ?
C12C N13C H13F 120.0 . . ?
H13E N13C H13F 120.0 . . ?
C12C N14C C15C 112.8(9) . . ?
N14C C15C N19C 125.6(9) . . ?
N14C C15C C16C 127.9(9) . . ?
N19C C15C C16C 106.5(8) . . ?
C10C C16C C15C 119.0(9) . . ?
C10C C16C N17C 132.0(9) . . ?
C15C C16C N17C 109.0(8) . . ?
C18C N17C C16C 105.0(9) . . ?
N17C C18C N19C 113.6(10) . . ?
N17C C18C H18C 123.2 . . ?
N19C C18C H18C 123.2 . . ?
C15C N19C C18C 105.8(8) . . ?
C15C N19C C20C 129.4(9) . . ?
C18C N19C C20C 124.8(9) . . ?
O21C C20C N19C 108.1(9) . . ?
O21C C20C C24C 108.1(8) . . ?
N19C C20C C24C 112.9(10) . . ?
O21C C20C H20C 109.3 . . ?
N19C C20C H20C 109.3 . . ?
C24C C20C H20C 109.3 . . ?
C20C O21C C22C 111.6(8) . . ?
O21C C22C C23C 107.2(8) . . ?
O21C C22C C30C 109.6(9) . . ?
C23C C22C C30C 115.7(11) . . ?
O21C C22C H22C 108.0 . . ?
C23C C22C H22C 108.0 . . ?
C30C C22C H22C 108.0 . . ?
O29C C23C C22C 110.1(10) . . ?
O29C C23C C24C 102.4(8) . . ?
C22C C23C C24C 106.6(9) . . ?
O29C C23C H23C 112.4 . . ?
C22C C23C H23C 112.4 . . ?
C24C C23C H23C 112.4 . . ?
O25C C24C C23C 106.1(8) . . ?
O25C C24C C20C 110.9(10) . . ?
C23C C24C C20C 104.9(9) . . ?
O25C C24C H24C 111.5 . . ?
C23C C24C H24C 111.5 . . ?
C20C C24C H24C 111.5 . . ?
C26C O25C C24C 109.5(9) . . ?
O29C C26C O25C 104.8(9) . . ?
O29C C26C C28C 110.6(11) . . ?
O25C C26C C28C 111.1(11) . . ?
O29C C26C C27C 108.9(11) . . ?
O25C C26C C27C 109.1(11) . . ?
C28C C26C C27C 112.0(12) . . ?
C26C C27C H27J 109.5 . . ?
C26C C27C H27K 109.5 . . ?
H27J C27C H27K 109.5 . . ?
C26C C27C H27L 109.5 . . ?
H27J C27C H27L 109.5 . . ?
H27K C27C H27L 109.5 . . ?
C26C C28C H28J 109.5 . . ?
C26C C28C H28K 109.5 . . ?
H28J C28C H28K 109.5 . . ?
C26C C28C H28L 109.5 . . ?
H28J C28C H28L 109.5 . . ?
H28K C28C H28L 109.5 . . ?
C26C O29C C23C 108.0(8) . . ?
O31C C30C C22C 107.0(10) . . ?
O31C C30C H30E 110.3 . . ?
C22C C30C H30E 110.3 . . ?
O31C C30C H30F 110.3 . . ?
C22C C30C H30F 110.3 . . ?
H30E C30C H30F 108.6 . . ?
C32C O31C C30C 115.4(9) . . ?
O33C C32C O31C 121.5(11) . . ?
O33C C32C C34C 123.3(12) . . ?
O31C C32C C34C 112.7(10) . . ?
C35C C34C C39C 119.2(12) . . ?
C35C C34C C32C 121.5(11) . . ?
C39C C34C C32C 119.3(11) . . ?
C34C C35C C36C 120.4(12) . . ?
C34C C35C H35C 119.8 . . ?
C36C C35C H35C 119.8 . . ?
C37C C36C C35C 118.2(13) . . ?
C37C C36C H36C 120.9 . . ?
C35C C36C H36C 120.9 . . ?
C38C C37C C36C 121.1(14) . . ?
C38C C37C H37C 119.4 . . ?
C36C C37C H37C 119.4 . . ?
C37C C38C C39C 119.1(14) . . ?
C37C C38C H38C 120.4 . . ?
C39C C38C H38C 120.4 . . ?
C34C C39C C38C 122.0(13) . . ?
C34C C39C H39C 119.0 . . ?
C38C C39C H39C 119.0 . . ?
C10D O10D K1 127.7(8) . . ?
C10D O10D K2 121.6(9) . . ?
K1 O10D K2 75.9(2) . . ?
O10D C10D C16D 128.5(10) . . ?
O10D C10D N11D 120.5(9) . . ?
C16D C10D N11D 110.9(9) . . ?
C12D N11D C10D 126.4(9) . . ?
C12D N11D H11D 116.8 . . ?
C10D N11D H11D 116.8 . . ?
N14D C12D N13D 118.6(10) . . ?
N14D C12D N11D 122.9(10) . . ?
N13D C12D N11D 118.6(10) . . ?
C12D N13D H13G 120.0 . . ?
C12D N13D H13H 120.0 . . ?
H13G N13D H13H 120.0 . . ?
C12D N14D C15D 111.2(9) . . ?
N14D C15D C16D 128.7(9) . . ?
N14D C15D N19D 124.4(9) . . ?
C16D C15D N19D 106.3(8) . . ?
C15D C16D C10D 119.8(9) . . ?
C15D C16D N17D 110.1(8) . . ?
C10D C16D N17D 130.1(9) . . ?
C18D N17D C16D 103.7(9) . . ?
N17D C18D N19D 114.8(9) . . ?
N17D C18D H18D 122.6 . . ?
N19D C18D H18D 122.6 . . ?
C18D N19D C15D 104.7(8) . . ?
C18D N19D C20D 126.4(9) . . ?
C15D N19D C20D 128.2(9) . . ?
O21D C20D N19D 109.2(10) . . ?
O21D C20D C24D 107.6(9) . . ?
N19D C20D C24D 115.3(10) . . ?
O21D C20D H20D 108.2 . . ?
N19D C20D H20D 108.2 . . ?
C24D C20D H20D 108.2 . . ?
C20D O21D C22D 111.6(8) . . ?
O21D C22D C23D 105.3(9) . . ?
O21D C22D C30D 107.7(10) . . ?
C23D C22D C30D 115.0(11) . . ?
O21D C22D H22D 109.5 . . ?
C23D C22D H22D 109.5 . . ?
C30D C22D H22D 109.5 . . ?
O29D C23D C22D 110.0(11) . . ?
O29D C23D C24D 101.8(9) . . ?
C22D C23D C24D 106.1(9) . . ?
O29D C23D H23D 112.8 . . ?
C22D C23D H23D 112.8 . . ?
C24D C23D H23D 112.8 . . ?
O25D C24D C23D 103.3(9) . . ?
O25D C24D C20D 112.1(11) . . ?
C23D C24D C20D 102.2(9) . . ?
O25D C24D H24D 112.8 . . ?
C23D C24D H24D 112.8 . . ?
C20D C24D H24D 112.8 . . ?
C24D O25D C26D 111.2(9) . . ?
O29D C26D O25D 105.3(9) . . ?
O29D C26D C28D 110.1(12) . . ?
O25D C26D C28D 110.3(12) . . ?
O29D C26D C27D 109.1(12) . . ?
O25D C26D C27D 109.9(12) . . ?
C28D C26D C27D 112.1(12) . . ?
C26D C27D H27M 109.5 . . ?
C26D C27D H27N 109.5 . . ?
H27M C27D H27N 109.5 . . ?
C26D C27D H27O 109.5 . . ?
H27M C27D H27O 109.5 . . ?
H27N C27D H27O 109.5 . . ?
C26D C28D H28M 109.5 . . ?
C26D C28D H28N 109.5 . . ?
H28M C28D H28N 109.5 . . ?
C26D C28D H28O 109.5 . . ?
H28M C28D H28O 109.5 . . ?
H28N C28D H28O 109.5 . . ?
C26D O29D C23D 106.1(9) . . ?
O31D C30D C22D 107.6(10) . . ?
O31D C30D H30G 110.2 . . ?
C22D C30D H30G 110.2 . . ?
O31D C30D H30H 110.2 . . ?
C22D C30D H30H 110.2 . . ?
H30G C30D H30H 108.5 . . ?
C32D O31D C30D 115.2(10) . . ?
O33D C32D O31D 122.7(12) . . ?
O33D C32D C34D 125.5(12) . . ?
O31D C32D C34D 111.5(11) . . ?
C39D C34D C35D 120.9(12) . . ?
C39D C34D C32D 119.5(12) . . ?
C35D C34D C32D 119.6(12) . . ?
C34D C35D C36D 118.2(13) . . ?
C34D C35D H35D 120.9 . . ?
C36D C35D H35D 120.9 . . ?
C37D C36D C35D 118.3(14) . . ?
C37D C36D H36D 120.9 . . ?
C35D C36D H36D 120.9 . . ?
C38D C37D C36D 122.8(15) . . ?
C38D C37D H37D 118.6 . . ?
C36D C37D H37D 118.6 . . ?
C37D C38D C39D 117.3(14) . . ?
C37D C38D H38D 121.3 . . ?
C39D C38D H38D 121.3 . . ?
C34D C39D C38D 122.5(14) . . ?
C34D C39D H39D 118.8 . . ?
C38D C39D H39D 118.8 . . ?
C10E O10E K2 130.3(8) . . ?
O10E C10E C16E 128.1(10) . . ?
O10E C10E N11E 121.2(10) . . ?
C16E C10E N11E 110.7(9) . . ?
C12E N11E C10E 125.9(9) . . ?
C12E N11E H11E 117.1 . . ?
C10E N11E H11E 117.1 . . ?
N13E C12E N14E 118.5(10) . . ?
N13E C12E N11E 118.0(10) . . ?
N14E C12E N11E 123.3(10) . . ?
C12E N13E H13I 120.0 . . ?
C12E N13E H13J 120.0 . . ?
H13I N13E H13J 120.0 . . ?
C12E N14E C15E 111.0(9) . . ?
N14E C15E N19E 124.8(9) . . ?
N14E C15E C16E 128.3(9) . . ?
N19E C15E C16E 106.9(8) . . ?
C15E C16E C10E 120.4(9) . . ?
C15E C16E N17E 109.5(8) . . ?
C10E C16E N17E 130.0(9) . . ?
C18E N17E C16E 103.5(9) . . ?
N17E C18E N19E 115.1(10) . . ?
N17E C18E H18E 122.4 . . ?
N19E C18E H18E 122.4 . . ?
C15E N19E C18E 104.9(8) . . ?
C15E N19E C20E 129.4(9) . . ?
C18E N19E C20E 125.7(9) . . ?
O21E C20E N19E 109.2(10) . . ?
O21E C20E C24E 107.4(9) . . ?
N19E C20E C24E 115.3(10) . . ?
O21E C20E H20E 108.2 . . ?
N19E C20E H20E 108.2 . . ?
C24E C20E H20E 108.2 . . ?
C20E O21E C22E 112.2(9) . . ?
O21E C22E C23E 107.6(9) . . ?
O21E C22E C30E 109.0(10) . . ?
C23E C22E C30E 113.6(12) . . ?
O21E C22E H22E 108.8 . . ?
C23E C22E H22E 108.8 . . ?
C30E C22E H22E 108.8 . . ?
O29E C23E C22E 112.2(12) . . ?
O29E C23E C24E 104.4(9) . . ?
C22E C23E C24E 106.4(9) . . ?
O29E C23E H23E 111.2 . . ?
C22E C23E H23E 111.2 . . ?
C24E C23E H23E 111.2 . . ?
O25E C24E C23E 104.8(9) . . ?
O25E C24E C20E 111.4(11) . . ?
C23E C24E C20E 105.3(9) . . ?
O25E C24E H24E 111.7 . . ?
C23E C24E H24E 111.7 . . ?
C20E C24E H24E 111.7 . . ?
C24E O25E C26E 107.7(9) . . ?
O29E C26E O25E 105.6(10) . . ?
O29E C26E C28E 109.2(13) . . ?
O25E C26E C28E 108.4(12) . . ?
O29E C26E C27E 110.5(13) . . ?
O25E C26E C27E 108.7(12) . . ?
C28E C26E C27E 114.1(13) . . ?
C26E C27E H27P 109.5 . . ?
C26E C27E H27Q 109.5 . . ?
H27P C27E H27Q 109.5 . . ?
C26E C27E H27R 109.5 . . ?
H27P C27E H27R 109.5 . . ?
H27Q C27E H27R 109.5 . . ?
C26E C28E H28P 109.5 . . ?
C26E C28E H28Q 109.5 . . ?
H28P C28E H28Q 109.5 . . ?
C26E C28E H28R 109.5 . . ?
H28P C28E H28R 109.5 . . ?
H28Q C28E H28R 109.5 . . ?
C26E O29E C23E 108.5(9) . . ?
O31E C30E C22E 106.9(10) . . ?
O31E C30E H30I 110.3 . . ?
C22E C30E H30I 110.3 . . ?
O31E C30E H30J 110.3 . . ?
C22E C30E H30J 110.3 . . ?
H30I C30E H30J 108.6 . . ?
C32E O31E C30E 115.5(10) . . ?
O33E C32E O31E 124.7(13) . . ?
O33E C32E C34E 123.3(12) . . ?
O31E C32E C34E 111.7(11) . . ?
C39E C34E C35E 120.3(12) . . ?
C39E C34E C32E 119.0(12) . . ?
C35E C34E C32E 120.7(12) . . ?
C34E C35E C36E 118.9(13) . . ?
C34E C35E H35E 120.5 . . ?
C36E C35E H35E 120.5 . . ?
C37E C36E C35E 118.2(14) . . ?
C37E C36E H36E 120.9 . . ?
C35E C36E H36E 120.9 . . ?
C38E C37E C36E 122.6(14) . . ?
C38E C37E H37E 118.7 . . ?
C36E C37E H37E 118.7 . . ?
C37E C38E C39E 117.8(14) . . ?
C37E C38E H38E 121.1 . . ?
C39E C38E H38E 121.1 . . ?
C34E C39E C38E 122.3(14) . . ?
C34E C39E H39E 118.9 . . ?
C38E C39E H39E 118.9 . . ?
C10F O10F K2 131.4(8) . . ?
O10F C10F C16F 128.2(10) . . ?
O10F C10F N11F 120.3(10) . . ?
C16F C10F N11F 111.4(9) . . ?
C12F N11F C10F 125.5(10) . . ?
C12F N11F H11F 117.2 . . ?
C10F N11F H11F 117.2 . . ?
N14F C12F N13F 119.0(10) . . ?
N14F C12F N11F 123.2(10) . . ?
N13F C12F N11F 117.8(10) . . ?
C12F N13F H13K 120.0 . . ?
C12F N13F H13L 120.0 . . ?
H13K N13F H13L 120.0 . . ?
C12F N14F C15F 111.8(9) . . ?
N14F C15F N19F 126.0(9) . . ?
N14F C15F C16F 127.8(9) . . ?
N19F C15F C16F 106.1(8) . . ?
C10F C16F C15F 120.1(9) . . ?
C10F C16F N17F 130.7(9) . . ?
C15F C16F N17F 109.1(8) . . ?
C18F N17F C16F 104.7(9) . . ?
N17F C18F N19F 113.9(10) . . ?
N17F C18F H18F 123.0 . . ?
N19F C18F H18F 123.0 . . ?
C18F N19F C15F 106.1(8) . . ?
C18F N19F C20F 125.2(9) . . ?
C15F N19F C20F 128.2(9) . . ?
O21F C20F N19F 109.6(10) . . ?
O21F C20F C24F 108.4(8) . . ?
N19F C20F C24F 112.7(10) . . ?
O21F C20F H20F 108.7 . . ?
N19F C20F H20F 108.7 . . ?
C24F C20F H20F 108.7 . . ?
C20F O21F C22F 111.3(8) . . ?
O21F C22F C23F 107.4(8) . . ?
O21F C22F C30F 108.4(10) . . ?
C23F C22F C30F 113.1(11) . . ?
O21F C22F H22F 109.3 . . ?
C23F C22F H22F 109.3 . . ?
C30F C22F H22F 109.3 . . ?
O29F C23F C22F 112.3(11) . . ?
O29F C23F C24F 104.3(8) . . ?
C22F C23F C24F 107.0(9) . . ?
O29F C23F H23F 111.0 . . ?
C22F C23F H23F 111.0 . . ?
C24F C23F H23F 111.0 . . ?
O25F C24F C23F 103.8(9) . . ?
O25F C24F C20F 108.4(10) . . ?
C23F C24F C20F 104.8(9) . . ?
O25F C24F H24F 113.0 . . ?
C23F C24F H24F 113.0 . . ?
C20F C24F H24F 113.0 . . ?
C26F O25F C24F 106.9(9) . . ?
O29F C26F O25F 104.8(9) . . ?
O29F C26F C28F 110.3(12) . . ?
O25F C26F C28F 109.9(11) . . ?
O29F C26F C27F 110.9(11) . . ?
O25F C26F C27F 108.7(11) . . ?
C28F C26F C27F 112.0(12) . . ?
C26F C27F H27S 109.5 . . ?
C26F C27F H27T 109.5 . . ?
H27S C27F H27T 109.5 . . ?
C26F C27F H27U 109.5 . . ?
H27S C27F H27U 109.5 . . ?
H27T C27F H27U 109.5 . . ?
C26F C28F H28S 109.5 . . ?
C26F C28F H28T 109.5 . . ?
H28S C28F H28T 109.5 . . ?
C26F C28F H28U 109.5 . . ?
H28S C28F H28U 109.5 . . ?
H28T C28F H28U 109.5 . . ?
C26F O29F C23F 109.3(9) . . ?
O31F C30F C22F 104.6(10) . . ?
O31F C30F H30K 110.8 . . ?
C22F C30F H30K 110.8 . . ?
O31F C30F H30L 110.8 . . ?
C22F C30F H30L 110.8 . . ?
H30K C30F H30L 108.9 . . ?
C32F O31F C30F 116.7(9) . . ?
O33F C32F O31F 122.7(11) . . ?
O33F C32F C34F 125.4(12) . . ?
O31F C32F C34F 111.4(10) . . ?
C39F C34F C35F 120.5(11) . . ?
C39F C34F C32F 119.5(11) . . ?
C35F C34F C32F 120.0(11) . . ?
C34F C35F C36F 119.6(12) . . ?
C34F C35F H35F 120.2 . . ?
C36F C35F H35F 120.2 . . ?
C37F C36F C35F 117.8(13) . . ?
C37F C36F H36F 121.1 . . ?
C35F C36F H36F 121.1 . . ?
C38F C37F C36F 122.2(13) . . ?
C38F C37F H37F 118.9 . . ?
C36F C37F H37F 118.9 . . ?
C37F C38F C39F 118.9(13) . . ?
C37F C38F H38F 120.5 . . ?
C39F C38F H38F 120.5 . . ?
C34F C39F C38F 120.9(12) . . ?
C34F C39F H39F 119.6 . . ?
C38F C39F H39F 119.6 . . ?
C10G O10G K2 130.0(8) . . ?
O10G C10G C16G 127.7(10) . . ?
O10G C10G N11G 120.5(10) . . ?
C16G C10G N11G 111.6(9) . . ?
C12G N11G C10G 125.0(10) . . ?
C12G N11G H11G 117.5 . . ?
C10G N11G H11G 117.5 . . ?
N14G C12G N13G 118.9(11) . . ?
N14G C12G N11G 123.1(10) . . ?
N13G C12G N11G 118.0(10) . . ?
C12G N13G H13M 120.0 . . ?
C12G N13G H13N 120.0 . . ?
H13M N13G H13N 120.0 . . ?
C12G N14G C15G 112.0(9) . . ?
N14G C15G N19G 124.6(10) . . ?
N14G C15G C16G 128.5(10) . . ?
N19G C15G C16G 106.8(8) . . ?
C15G C16G C10G 119.3(9) . . ?
C15G C16G N17G 109.7(8) . . ?
C10G C16G N17G 130.8(10) . . ?
C18G N17G C16G 103.9(9) . . ?
N17G C18G N19G 114.2(10) . . ?
N17G C18G H18G 122.9 . . ?
N19G C18G H18G 122.9 . . ?
C18G N19G C15G 105.3(8) . . ?
C18G N19G C20G 125.8(10) . . ?
C15G N19G C20G 128.9(10) . . ?
O21G C20G N19G 109.7(10) . . ?
O21G C20G C24G 108.7(9) . . ?
N19G C20G C24G 114.0(10) . . ?
O21G C20G H20G 108.1 . . ?
N19G C20G H20G 108.1 . . ?
C24G C20G H20G 108.1 . . ?
C20G O21G C22G 111.1(9) . . ?
O21G C22G C23G 107.4(9) . . ?
O21G C22G C30G 107.7(10) . . ?
C23G C22G C30G 115.3(12) . . ?
O21G C22G H22G 108.8 . . ?
C23G C22G H22G 108.8 . . ?
C30G C22G H22G 108.8 . . ?
O29G C23G C22G 113.1(12) . . ?
O29G C23G C24G 104.1(9) . . ?
C22G C23G C24G 107.6(9) . . ?
O29G C23G H23G 110.6 . . ?
C22G C23G H23G 110.6 . . ?
C24G C23G H23G 110.6 . . ?
O25G C24G C23G 103.8(9) . . ?
O25G C24G C20G 109.1(11) . . ?
C23G C24G C20G 104.1(9) . . ?
O25G C24G H24G 113.0 . . ?
C23G C24G H24G 113.0 . . ?
C20G C24G H24G 113.0 . . ?
C24G O25G C26G 106.6(9) . . ?
O29G C26G O25G 103.9(10) . . ?
O29G C26G C28G 111.0(14) . . ?
O25G C26G C28G 108.2(13) . . ?
O29G C26G C27G 109.5(13) . . ?
O25G C26G C27G 109.1(13) . . ?
C28G C26G C27G 114.5(13) . . ?
C26G C27G H27V 109.5 . . ?
C26G C27G H27W 109.5 . . ?
H27V C27G H27W 109.5 . . ?
C26G C27G H27X 109.5 . . ?
H27V C27G H27X 109.5 . . ?
H27W C27G H27X 109.5 . . ?
C26G C28G H28V 109.5 . . ?
C26G C28G H28W 109.5 . . ?
H28V C28G H28W 109.5 . . ?
C26G C28G H28X 109.5 . . ?
H28V C28G H28X 109.5 . . ?
H28W C28G H28X 109.5 . . ?
C26G O29G C23G 109.1(9) . . ?
O31G C30G C22G 105.3(10) . . ?
O31G C30G H30M 110.7 . . ?
C22G C30G H30M 110.7 . . ?
O31G C30G H30N 110.7 . . ?
C22G C30G H30N 110.7 . . ?
H30M C30G H30N 108.8 . . ?
C32G O31G C30G 113.4(10) . . ?
O33G C32G O31G 123.8(13) . . ?
O33G C32G C34G 124.0(13) . . ?
O31G C32G C34G 112.1(11) . . ?
C39G C34G C35G 121.1(12) . . ?
C39G C34G C32G 117.5(12) . . ?
C35G C34G C32G 121.4(13) . . ?
C34G C35G C36G 119.4(14) . . ?
C34G C35G H35G 120.3 . . ?
C36G C35G H35G 120.3 . . ?
C37G C36G C35G 117.1(14) . . ?
C37G C36G H36G 121.4 . . ?
C35G C36G H36G 121.4 . . ?
C38G C37G C36G 122.7(15) . . ?
C38G C37G H37G 118.7 . . ?
C36G C37G H37G 118.7 . . ?
C37G C38G C39G 118.7(15) . . ?
C37G C38G H38G 120.7 . . ?
C39G C38G H38G 120.7 . . ?
C34G C39G C38G 121.1(14) . . ?
C34G C39G H39G 119.5 . . ?
C38G C39G H39G 119.5 . . ?
C10H O10H K2 129.0(8) . . ?
O10H C10H C16H 128.1(10) . . ?
O10H C10H N11H 120.3(10) . . ?
C16H C10H N11H 111.6(9) . . ?
C12H N11H C10H 125.3(10) . . ?
C12H N11H H11H 117.3 . . ?
C10H N11H H11H 117.3 . . ?
N14H C12H N13H 118.4(10) . . ?
N14H C12H N11H 122.6(10) . . ?
N13H C12H N11H 118.8(10) . . ?
C12H N13H H13O 120.0 . . ?
C12H N13H H13P 120.0 . . ?
H13O N13H H13P 120.0 . . ?
C12H N14H C15H 112.7(9) . . ?
N14H C15H N19H 125.2(9) . . ?
N14H C15H C16H 128.0(9) . . ?
N19H C15H C16H 106.8(8) . . ?
C15H C16H C10H 119.6(9) . . ?
C15H C16H N17H 109.2(8) . . ?
C10H C16H N17H 131.1(9) . . ?
C18H N17H C16H 104.4(9) . . ?
N17H C18H N19H 114.2(10) . . ?
N17H C18H H18H 122.9 . . ?
N19H C18H H18H 122.9 . . ?
C15H N19H C18H 105.4(8) . . ?
C15H N19H C20H 129.2(9) . . ?
C18H N19H C20H 125.4(10) . . ?
O21H C20H N19H 108.7(9) . . ?
O21H C20H C24H 107.8(9) . . ?
N19H C20H C24H 113.2(10) . . ?
O21H C20H H20H 109.0 . . ?
N19H C20H H20H 109.0 . . ?
C24H C20H H20H 109.0 . . ?
C20H O21H C22H 111.7(8) . . ?
O21H C22H C23H 107.2(9) . . ?
O21H C22H C30H 110.3(10) . . ?
C23H C22H C30H 114.7(11) . . ?
O21H C22H H22H 108.1 . . ?
C23H C22H H22H 108.1 . . ?
C30H C22H H22H 108.1 . . ?
O29H C23H C24H 102.5(9) . . ?
O29H C23H C22H 110.8(11) . . ?
C24H C23H C22H 106.5(9) . . ?
O29H C23H H23H 112.2 . . ?
C24H C23H H23H 112.2 . . ?
C22H C23H H23H 112.2 . . ?
O25H C24H C23H 106.2(9) . . ?
O25H C24H C20H 111.7(11) . . ?
C23H C24H C20H 104.7(9) . . ?
O25H C24H H24H 111.3 . . ?
C23H C24H H24H 111.3 . . ?
C20H C24H H24H 111.3 . . ?
C24H O25H C26H 110.5(9) . . ?
O29H C26H O25H 105.2(9) . . ?
O29H C26H C28H 110.0(13) . . ?
O25H C26H C28H 108.7(12) . . ?
O29H C26H C27H 110.6(13) . . ?
O25H C26H C27H 107.3(13) . . ?
C28H C26H C27H 114.5(13) . . ?
C26H C27H H27Y 109.5 . . ?
C26H C27H H27Z 109.5 . . ?
H27Y C27H H27Z 109.5 . . ?
C26H C27H H27 109.5 . . ?
H27Y C27H H27 109.5 . . ?
H27Z C27H H27 109.5 . . ?
C26H C28H H28Y 109.5 . . ?
C26H C28H H28Z 109.5 . . ?
H28Y C28H H28Z 109.5 . . ?
C26H C28H H28 109.5 . . ?
H28Y C28H H28 109.5 . . ?
H28Z C28H H28 109.5 . . ?
C26H O29H C23H 109.0(9) . . ?
O31H C30H C22H 106.4(10) . . ?
O31H C30H H30O 110.4 . . ?
C22H C30H H30O 110.4 . . ?
O31H C30H H30P 110.4 . . ?
C22H C30H H30P 110.4 . . ?
H30O C30H H30P 108.6 . . ?
C32H O31H C30H 116.7(10) . . ?
O33H C32H O31H 123.5(12) . . ?
O33H C32H C34H 123.4(12) . . ?
O31H C32H C34H 112.8(10) . . ?
C39H C34H C35H 120.7(11) . . ?
C39H C34H C32H 120.2(11) . . ?
C35H C34H C32H 119.0(11) . . ?
C34H C35H C36H 118.7(13) . . ?
C34H C35H H35H 120.6 . . ?
C36H C35H H35H 120.6 . . ?
C37H C36H C35H 118.5(13) . . ?
C37H C36H H36H 120.7 . . ?
C35H C36H H36H 120.7 . . ?
C38H C37H C36H 121.9(14) . . ?
C38H C37H H37H 119.1 . . ?
C36H C37H H37H 119.1 . . ?
C37H C38H C39H 118.6(14) . . ?
C37H C38H H38H 120.7 . . ?
C39H C38H H38H 120.7 . . ?
C34H C39H C38H 121.6(13) . . ?
C34H C39H H39H 119.2 . . ?
C38H C39H H39H 119.2 . . ?

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
O10A C10A N11A C12A -178.4(14) . . . . ?
C16A C10A N11A C12A 0(2) . . . . ?
C10A N11A C12A N14A -1(2) . . . . ?
C10A N11A C12A N13A 178.1(14) . . . . ?
N13A C12A N14A C15A -177.2(15) . . . . ?
N11A C12A N14A C15A 2(2) . . . . ?
C12A N14A C15A N19A 177.6(15) . . . . ?
C12A N14A C15A C16A -2(2) . . . . ?
N14A C15A C16A C10A 1(2) . . . . ?
N19A C15A C16A C10A -178.7(14) . . . . ?
N14A C15A C16A N17A -179.0(15) . . . . ?
N19A C15A C16A N17A 1.3(17) . . . . ?
O10A C10A C16A C15A 178.2(15) . . . . ?
N11A C10A C16A C15A 0(2) . . . . ?
O10A C10A C16A N17A -2(3) . . . . ?
N11A C10A C16A N17A -179.8(15) . . . . ?
C15A C16A N17A C18A -1.3(17) . . . . ?
C10A C16A N17A C18A 178.8(17) . . . . ?
C16A N17A C18A N19A 0.8(18) . . . . ?
N17A C18A N19A C15A 0.0(18) . . . . ?
N17A C18A N19A C20A -179.9(12) . . . . ?
N14A C15A N19A C18A 179.4(15) . . . . ?
C16A C15A N19A C18A -0.8(16) . . . . ?
N14A C15A N19A C20A -1(2) . . . . ?
C16A C15A N19A C20A 179.1(12) . . . . ?
C18A N19A C20A O21A -102.7(15) . . . . ?
C15A N19A C20A O21A 77.5(16) . . . . ?
C18A N19A C20A C24I 136.0(14) . . . . ?
C15A N19A C20A C24I -43.9(17) . . . . ?
C18A N19A C20A C24A 136.0(14) . . . . ?
C15A N19A C20A C24A -43.9(17) . . . . ?
N19A C20A O21A C22A -126.5(11) . . . . ?
C24I C20A O21A C22A -3.3(14) . . . . ?
C24A C20A O21A C22A -3.3(14) . . . . ?
C20A O21A C22A C23I -0.9(14) . . . . ?
C20A O21A C22A C23A -0.9(14) . . . . ?
C20A O21A C22A C30A 119.0(12) . . . . ?
O21A C22A C23A O29A -117.1(13) . . . . ?
C30A C22A C23A O29A 127.3(12) . . . . ?
O21A C22A C23A C24A 4.8(13) . . . . ?
C30A C22A C23A C24A -110.7(11) . . . . ?
O29A C23A C24A O25A 5.8(17) . . . . ?
C22A C23A C24A O25A -126.1(14) . . . . ?
O29A C23A C24A C20A 125.4(13) . . . . ?
C22A C23A C24A C20A -6.5(13) . . . . ?
O21A C20A C24A O25A 120.2(11) . . . . ?
N19A C20A C24A O25A -118.1(11) . . . . ?
O21A C20A C24A C23A 6.0(12) . . . . ?
N19A C20A C24A C23A 127.8(10) . . . . ?
C23A C24A O25A C26A 12.3(19) . . . . ?
C20A C24A O25A C26A -100.8(15) . . . . ?
C24A O25A C26A O29A -26(2) . . . . ?
C24A O25A C26A C28A -145.1(19) . . . . ?
C24A O25A C26A C27A 89(2) . . . . ?
O25A C26A O29A C23A 29.9(18) . . . . ?
C28A C26A O29A C23A 148.0(18) . . . . ?
C27A C26A O29A C23A -86(2) . . . . ?
C22A C23A O29A C26A 101.6(15) . . . . ?
C24A C23A O29A C26A -22.0(17) . . . . ?
O21A C22A C30A O31A 162.9(11) . . . . ?
C23I C22A C30A O31A -80.7(14) . . . . ?
C23A C22A C30A O31A -80.7(14) . . . . ?
C22A C30A O31A C32A -175.6(11) . . . . ?
C30A O31A C32A O33A -10.6(15) . . . . ?
C30A O31A C32A C34A 177.2(10) . . . . ?
O31A C32A C34A C39A 172.0(10) . . . . ?
O33A C32A C34A C35A 180.0(2) . . . . ?
O31A C32A C34A C35A -8.0(9) . . . . ?
C39A C34A C35A C36A 0.0(6) . . . . ?
C32A C34A C35A C36A -180.0(3) . . . . ?
C34A C35A C36A C37A 0.0(7) . . . . ?
C35A C36A C37A C38A -0.1(8) . . . . ?
C36A C37A C38A C39A 0.2(8) . . . . ?
C35A C34A C39A C38A 0.1(6) . . . . ?
C32A C34A C39A C38A -179.9(4) . . . . ?
C37A C38A C39A C34A -0.2(7) . . . . ?
O21A C22A C23I O29I -97.1(13) . . . . ?
C30A C22A C23I O29I 147.3(12) . . . . ?
O21A C22A C23I C24I 4.8(13) . . . . ?
C30A C22A C23I C24I -110.7(11) . . . . ?
O29I C23I C24I O25I -22.2(18) . . . . ?
C22A C23I C24I O25I -118.6(16) . . . . ?
O29I C23I C24I C20A 89.8(13) . . . . ?
C22A C23I C24I C20A -6.5(13) . . . . ?
O21A C20A C24I O25I 118.3(11) . . . . ?
N19A C20A C24I O25I -119.9(11) . . . . ?
O21A C20A C24I C23I 6.0(12) . . . . ?
N19A C20A C24I C23I 127.8(10) . . . . ?
C23I C24I O25I C26I 0(2) . . . . ?
C20A C24I O25I C26I -110.1(17) . . . . ?
C24I O25I C26I O29I 23(2) . . . . ?
C24I O25I C26I C28I -94(2) . . . . ?
C24I O25I C26I C27I 142(2) . . . . ?
O25I C26I O29I C23I -38.1(19) . . . . ?
C28I C26I O29I C23I 79(2) . . . . ?
C27I C26I O29I C23I -154.3(18) . . . . ?
C22A C23I O29I C26I 146.3(14) . . . . ?
C24I C23I O29I C26I 36.9(16) . . . . ?
K1 O10B C10B C16B -133.3(13) . . . . ?
K2 O10B C10B C16B 126.9(14) . . . . ?
K1 O10B C10B N11B 49.9(18) . . . . ?
K2 O10B C10B N11B -50.0(17) . . . . ?
O10B C10B N11B C12B -178.7(14) . . . . ?
C16B C10B N11B C12B 4(2) . . . . ?
C10B N11B C12B N14B -4(2) . . . . ?
C10B N11B C12B N13B 179.9(14) . . . . ?
N13B C12B N14B C15B 178.8(15) . . . . ?
N11B C12B N14B C15B 2(2) . . . . ?
C12B N14B C15B N19B 176.1(15) . . . . ?
C12B N14B C15B C16B -3(2) . . . . ?
O10B C10B C16B C15B 179.3(16) . . . . ?
N11B C10B C16B C15B -4(2) . . . . ?
O10B C10B C16B N17B 5(3) . . . . ?
N11B C10B C16B N17B -177.6(15) . . . . ?
N14B C15B C16B C10B 3(3) . . . . ?
N19B C15B C16B C10B -175.3(13) . . . . ?
N14B C15B C16B N17B 178.7(15) . . . . ?
N19B C15B C16B N17B -0.2(17) . . . . ?
C10B C16B N17B C18B 175.9(16) . . . . ?
C15B C16B N17B C18B 1.5(17) . . . . ?
C16B N17B C18B N19B -2.3(18) . . . . ?
N17B C18B N19B C15B 2.2(18) . . . . ?
N17B C18B N19B C20B 174.8(13) . . . . ?
N14B C15B N19B C18B 180.0(15) . . . . ?
C16B C15B N19B C18B -1.1(17) . . . . ?
N14B C15B N19B C20B 8(2) . . . . ?
C16B C15B N19B C20B -173.1(13) . . . . ?
C18B N19B C20B O21B -99.2(15) . . . . ?
C15B N19B C20B O21B 71.4(17) . . . . ?
C18B N19B C20B C24B 141.7(13) . . . . ?
C15B N19B C20B C24B -47.7(18) . . . . ?
N19B C20B O21B C22B -130.2(10) . . . . ?
C24B C20B O21B C22B -7.2(13) . . . . ?
C20B O21B C22B C23B -9.9(14) . . . . ?
C20B O21B C22B C30B 112.3(12) . . . . ?
O21B C22B C23B O29B -86.4(12) . . . . ?
C30B C22B C23B O29B 155.2(11) . . . . ?
O21B C22B C23B C24B 23.3(13) . . . . ?
C30B C22B C23B C24B -95.1(12) . . . . ?
O29B C23B C24B O25B -26.9(12) . . . . ?
C22B C23B C24B O25B -142.3(10) . . . . ?
O29B C23B C24B C20B 88.7(11) . . . . ?
C22B C23B C24B C20B -26.7(12) . . . . ?
O21B C20B C24B O25B 131.5(10) . . . . ?
N19B C20B C24B O25B -108.6(11) . . . . ?
O21B C20B C24B C23B 21.0(12) . . . . ?
N19B C20B C24B C23B 140.9(10) . . . . ?
C23B C24B O25B C26B 10.7(14) . . . . ?
C20B C24B O25B C26B -98.6(12) . . . . ?
C24B O25B C26B O29B 10.7(14) . . . . ?
C24B O25B C26B C28B -109.0(14) . . . . ?
C24B O25B C26B C27B 127.6(13) . . . . ?
O25B C26B O29B C23B -28.6(14) . . . . ?
C28B C26B O29B C23B 91.0(14) . . . . ?
C27B C26B O29B C23B -144.5(12) . . . . ?
C22B C23B O29B C26B 147.0(11) . . . . ?
C24B C23B O29B C26B 34.5(13) . . . . ?
O21B C22B C30B O31B 158.0(13) . . . . ?
C23B C22B C30B O31B -85.3(16) . . . . ?
C22B C30B O31B C32B -172.1(13) . . . . ?
C30B O31B C32B O33B -11(2) . . . . ?
C30B O31B C32B C34B 179.1(12) . . . . ?
O31B C32B C34B C39B 170.1(15) . . . . ?
O31B C32B C34B C35B -9.8(15) . . . . ?
C39B C34B C35B C36B 0.1(6) . . . . ?
C32B C34B C35B C36B -179.9(3) . . . . ?
C34B C35B C36B C37B -0.1(7) . . . . ?
C35B C36B C37B C38B 0.1(8) . . . . ?
C36B C37B C38B C39B 0.0(8) . . . . ?
C35B C34B C39B C38B -0.1(6) . . . . ?
C32B C34B C39B C38B 180.0(4) . . . . ?
C37B C38B C39B C34B 0.1(7) . . . . ?
K1 O10C C10C C16C -137.4(13) . . . . ?
K2 O10C C10C C16C 125.8(14) . . . . ?
K1 O10C C10C N11C 44.2(18) . . . . ?
K2 O10C C10C N11C -52.7(16) . . . . ?
O10C C10C N11C C12C 179.1(14) . . . . ?
C16C C10C N11C C12C 0(2) . . . . ?
C10C N11C C12C N14C 2(2) . . . . ?
C10C N11C C12C N13C 178.4(14) . . . . ?
N13C C12C N14C C15C -180.0(15) . . . . ?
N11C C12C N14C C15C -4(2) . . . . ?
C12C N14C C15C N19C 179.6(16) . . . . ?
C12C N14C C15C C16C 3(2) . . . . ?
O10C C10C C16C C15C -179.5(15) . . . . ?
N11C C10C C16C C15C -1(2) . . . . ?
O10C C10C C16C N17C 2(3) . . . . ?
N11C C10C C16C N17C -179.9(16) . . . . ?
N14C C15C C16C C10C -1(3) . . . . ?
N19C C15C C16C C10C -177.9(14) . . . . ?
N14C C15C C16C N17C 178.2(16) . . . . ?
N19C C15C C16C N17C 1.3(18) . . . . ?
C10C C16C N17C C18C 179.3(17) . . . . ?
C15C C16C N17C C18C 0.3(18) . . . . ?
C16C N17C C18C N19C -2(2) . . . . ?
N14C C15C N19C C18C -179.3(17) . . . . ?
C16C C15C N19C C18C -2.3(17) . . . . ?
N14C C15C N19C C20C 4(3) . . . . ?
C16C C15C N19C C20C -179.0(13) . . . . ?
N17C C18C N19C C15C 3(2) . . . . ?
N17C C18C N19C C20C 179.7(13) . . . . ?
C15C N19C C20C O21C 74.4(17) . . . . ?
C18C N19C C20C O21C -101.8(16) . . . . ?
C15C N19C C20C C24C -45.0(19) . . . . ?
C18C N19C C20C C24C 138.8(14) . . . . ?
N19C C20C O21C C22C -124.4(10) . . . . ?
C24C C20C O21C C22C -1.9(13) . . . . ?
C20C O21C C22C C23C -6.1(13) . . . . ?
C20C O21C C22C C30C 120.2(12) . . . . ?
O21C C22C C23C O29C -98.6(11) . . . . ?
C30C C22C C23C O29C 138.8(11) . . . . ?
O21C C22C C23C C24C 11.7(13) . . . . ?
C30C C22C C23C C24C -110.9(11) . . . . ?
O29C C23C C24C O25C -14.3(13) . . . . ?
C22C C23C C24C O25C -129.9(11) . . . . ?
O29C C23C C24C C20C 103.1(10) . . . . ?
C22C C23C C24C C20C -12.5(12) . . . . ?
O21C C20C C24C O25C 123.2(10) . . . . ?
N19C C20C C24C O25C -117.3(11) . . . . ?
O21C C20C C24C C23C 9.1(12) . . . . ?
N19C C20C C24C C23C 128.5(10) . . . . ?
C23C C24C O25C C26C -3.9(14) . . . . ?
C20C C24C O25C C26C -117.3(11) . . . . ?
C24C O25C C26C O29C 21.2(14) . . . . ?
C24C O25C C26C C28C -98.4(14) . . . . ?
C24C O25C C26C C27C 137.6(13) . . . . ?
O25C C26C O29C C23C -30.9(13) . . . . ?
C28C C26C O29C C23C 89.0(13) . . . . ?
C27C C26C O29C C23C -147.5(12) . . . . ?
C22C C23C O29C C26C 140.9(10) . . . . ?
C24C C23C O29C C26C 27.9(12) . . . . ?
O21C C22C C30C O31C 162.4(11) . . . . ?
C23C C22C C30C O31C -76.3(14) . . . . ?
C22C C30C O31C C32C -178.8(11) . . . . ?
C30C O31C C32C O33C 7.0(16) . . . . ?
C30C O31C C32C C34C 169.7(10) . . . . ?
O31C C32C C34C C35C 17.8(11) . . . . ?
O31C C32C C34C C39C -162.2(11) . . . . ?
C39C C34C C35C C36C 0.0(6) . . . . ?
C32C C34C C35C C36C -180.0(3) . . . . ?
C34C C35C C36C C37C -0.1(7) . . . . ?
C35C C36C C37C C38C 0.0(7) . . . . ?
C36C C37C C38C C39C 0.0(8) . . . . ?
C35C C34C C39C C38C 0.0(6) . . . . ?
C32C C34C C39C C38C -179.9(4) . . . . ?
C37C C38C C39C C34C -0.1(7) . . . . ?
K1 O10D C10D C16D -132.9(14) . . . . ?
K2 O10D C10D C16D 130.6(14) . . . . ?
K1 O10D C10D N11D 43.8(19) . . . . ?
K2 O10D C10D N11D -52.7(17) . . . . ?
O10D C10D N11D C12D -178.9(15) . . . . ?
C16D C10D N11D C12D -2(2) . . . . ?
C10D N11D C12D N14D 1(3) . . . . ?
C10D N11D C12D N13D -178.8(14) . . . . ?
N13D C12D N14D C15D 177.8(14) . . . . ?
N11D C12D N14D C15D -2(2) . . . . ?
C12D N14D C15D C16D 4(2) . . . . ?
C12D N14D C15D N19D 174.9(14) . . . . ?
N14D C15D C16D C10D -5(3) . . . . ?
N19D C15D C16D C10D -177.3(14) . . . . ?
N14D C15D C16D N17D 176.4(15) . . . . ?
N19D C15D C16D N17D 4.6(18) . . . . ?
O10D C10D C16D C15D -179.6(15) . . . . ?
N11D C10D C16D C15D 3(2) . . . . ?
O10D C10D C16D N17D -2(3) . . . . ?
N11D C10D C16D N17D -178.9(15) . . . . ?
C15D C16D N17D C18D -1.7(18) . . . . ?
C10D C16D N17D C18D -179.5(17) . . . . ?
C16D N17D C18D N19D -2.0(18) . . . . ?
N17D C18D N19D C15D 4.9(18) . . . . ?
N17D C18D N19D C20D 176.4(13) . . . . ?
N14D C15D N19D C18D -177.8(15) . . . . ?
C16D C15D N19D C18D -5.5(16) . . . . ?
N14D C15D N19D C20D 11(2) . . . . ?
C16D C15D N19D C20D -176.8(13) . . . . ?
C18D N19D C20D O21D -98.6(16) . . . . ?
C15D N19D C20D O21D 71.1(16) . . . . ?
C18D N19D C20D C24D 140.3(14) . . . . ?
C15D N19D C20D C24D -50.1(18) . . . . ?
N19D C20D O21D C22D -133.8(11) . . . . ?
C24D C20D O21D C22D -8.0(14) . . . . ?
C20D O21D C22D C23D -9.2(14) . . . . ?
C20D O21D C22D C30D 114.0(12) . . . . ?
O21D C22D C23D O29D -86.6(13) . . . . ?
C30D C22D C23D O29D 155.0(11) . . . . ?
O21D C22D C23D C24D 22.8(13) . . . . ?
C30D C22D C23D C24D -95.6(12) . . . . ?
O29D C23D C24D O25D -28.2(12) . . . . ?
C22D C23D C24D O25D -143.3(10) . . . . ?
O29D C23D C24D C20D 88.4(11) . . . . ?
C22D C23D C24D C20D -26.7(12) . . . . ?
O21D C20D C24D O25D 131.5(11) . . . . ?
N19D C20D C24D O25D -106.4(12) . . . . ?
O21D C20D C24D C23D 21.5(12) . . . . ?
N19D C20D C24D C23D 143.6(11) . . . . ?
C23D C24D O25D C26D 12.0(14) . . . . ?
C20D C24D O25D C26D -97.4(12) . . . . ?
C24D O25D C26D O29D 10.1(15) . . . . ?
C24D O25D C26D C28D -108.6(14) . . . . ?
C24D O25D C26D C27D 127.4(14) . . . . ?
O25D C26D O29D C23D -28.8(14) . . . . ?
C28D C26D O29D C23D 90.0(15) . . . . ?
C27D C26D O29D C23D -146.7(13) . . . . ?
C22D C23D O29D C26D 147.7(11) . . . . ?
C24D C23D O29D C26D 35.6(13) . . . . ?
O21D C22D C30D O31D 163.1(12) . . . . ?
C23D C22D C30D O31D -79.8(15) . . . . ?
C22D C30D O31D C32D -174.4(12) . . . . ?
C30D O31D C32D O33D -5.5(18) . . . . ?
C30D O31D C32D C34D 179.9(11) . . . . ?
O31D C32D C34D C39D 174.4(12) . . . . ?
O31D C32D C34D C35D -5.7(12) . . . . ?
C39D C34D C35D C36D -0.2(6) . . . . ?
C32D C34D C35D C36D 179.9(3) . . . . ?
C34D C35D C36D C37D 0.1(7) . . . . ?
C35D C36D C37D C38D 0.0(8) . . . . ?
C36D C37D C38D C39D 0.0(8) . . . . ?
C35D C34D C39D C38D 0.1(6) . . . . ?
C32D C34D C39D C38D -180.0(4) . . . . ?
C37D C38D C39D C34D 0.0(7) . . . . ?
K2 O10E C10E C16E 147.2(13) . . . . ?
K2 O10E C10E N11E -32(2) . . . . ?
O10E C10E N11E C12E 179.8(15) . . . . ?
C16E C10E N11E C12E 1(2) . . . . ?
C10E N11E C12E N13E 178.8(14) . . . . ?
C10E N11E C12E N14E -5(2) . . . . ?
N13E C12E N14E C15E -177.1(14) . . . . ?
N11E C12E N14E C15E 7(2) . . . . ?
C12E N14E C15E N19E 176.5(14) . . . . ?
C12E N14E C15E C16E -5(2) . . . . ?
N14E C15E C16E C10E 1(3) . . . . ?
N19E C15E C16E C10E 179.5(14) . . . . ?
N14E C15E C16E N17E -178.7(15) . . . . ?
N19E C15E C16E N17E -0.4(18) . . . . ?
O10E C10E C16E C15E -177.8(16) . . . . ?
N11E C10E C16E C15E 1(2) . . . . ?
O10E C10E C16E N17E 2(3) . . . . ?
N11E C10E C16E N17E -178.7(15) . . . . ?
C15E C16E N17E C18E 0.8(18) . . . . ?
C10E C16E N17E C18E -179.1(17) . . . . ?
C16E N17E C18E N19E -1.0(19) . . . . ?
N14E C15E N19E C18E 178.2(15) . . . . ?
C16E C15E N19E C18E -0.2(17) . . . . ?
N14E C15E N19E C20E 0(2) . . . . ?
C16E C15E N19E C20E -178.6(14) . . . . ?
N17E C18E N19E C15E 0.8(19) . . . . ?
N17E C18E N19E C20E 179.3(14) . . . . ?
C15E N19E C20E O21E 73.8(17) . . . . ?
C18E N19E C20E O21E -104.3(16) . . . . ?
C15E N19E C20E C24E -47.2(19) . . . . ?
C18E N19E C20E C24E 134.6(14) . . . . ?
N19E C20E O21E C22E -119.9(11) . . . . ?
C24E C20E O21E C22E 5.8(14) . . . . ?
C20E O21E C22E C23E 0.8(15) . . . . ?
C20E O21E C22E C30E 124.4(12) . . . . ?
O21E C22E C23E O29E -120.6(12) . . . . ?
C30E C22E C23E O29E 118.6(12) . . . . ?
O21E C22E C23E C24E -7.1(14) . . . . ?
C30E C22E C23E C24E -127.9(12) . . . . ?
O29E C23E C24E O25E 11.4(14) . . . . ?
C22E C23E C24E O25E -107.4(12) . . . . ?
O29E C23E C24E C20E 129.0(11) . . . . ?
C22E C23E C24E C20E 10.2(13) . . . . ?
O21E C20E C24E O25E 103.1(12) . . . . ?
N19E C20E C24E O25E -134.9(11) . . . . ?
O21E C20E C24E C23E -9.9(13) . . . . ?
N19E C20E C24E C23E 112.1(12) . . . . ?
C23E C24E O25E C26E -26.2(14) . . . . ?
C20E C24E O25E C26E -139.6(11) . . . . ?
C24E O25E C26E O29E 31.4(15) . . . . ?
C24E O25E C26E C28E -85.5(15) . . . . ?
C24E O25E C26E C27E 150.0(13) . . . . ?
O25E C26E O29E C23E -23.5(15) . . . . ?
C28E C26E O29E C23E 92.9(15) . . . . ?
C27E C26E O29E C23E -140.8(14) . . . . ?
C22E C23E O29E C26E 122.2(12) . . . . ?
C24E C23E O29E C26E 7.4(15) . . . . ?
O21E C22E C30E O31E 168.2(13) . . . . ?
C23E C22E C30E O31E -71.8(16) . . . . ?
C22E C30E O31E C32E 173.0(12) . . . . ?
C30E O31E C32E O33E -7.2(18) . . . . ?
C30E O31E C32E C34E 178.4(11) . . . . ?
O31E C32E C34E C39E 174.4(12) . . . . ?
O31E C32E C34E C35E -5.6(12) . . . . ?
C39E C34E C35E C36E 0.0(6) . . . . ?
C32E C34E C35E C36E -180.0(3) . . . . ?
C34E C35E C36E C37E 0.0(7) . . . . ?
C35E C36E C37E C38E -0.2(8) . . . . ?
C36E C37E C38E C39E 0.3(8) . . . . ?
C35E C34E C39E C38E 0.1(6) . . . . ?
C32E C34E C39E C38E -179.9(4) . . . . ?
C37E C38E C39E C34E -0.3(7) . . . . ?
K2 O10F C10F C16F 144.9(13) . . . . ?
K2 O10F C10F N11F -31(2) . . . . ?
O10F C10F N11F C12F 177.9(14) . . . . ?
C16F C10F N11F C12F 1(2) . . . . ?
C10F N11F C12F N14F -4(2) . . . . ?
C10F N11F C12F N13F 176.9(14) . . . . ?
N13F C12F N14F C15F -175.8(15) . . . . ?
N11F C12F N14F C15F 5(2) . . . . ?
C12F N14F C15F N19F 179.7(15) . . . . ?
C12F N14F C15F C16F -4(2) . . . . ?
O10F C10F C16F C15F -176.8(15) . . . . ?
N11F C10F C16F C15F 0(2) . . . . ?
O10F C10F C16F N17F -1(3) . . . . ?
N11F C10F C16F N17F 176.0(16) . . . . ?
N14F C15F C16F C10F 2(3) . . . . ?
N19F C15F C16F C10F 178.7(14) . . . . ?
N14F C15F C16F N17F -174.9(16) . . . . ?
N19F C15F C16F N17F 1.8(18) . . . . ?
C10F C16F N17F C18F -178.3(18) . . . . ?
C15F C16F N17F C18F -1.9(19) . . . . ?
C16F N17F C18F N19F 1.2(19) . . . . ?
N17F C18F N19F C15F -0.1(19) . . . . ?
N17F C18F N19F C20F 172.5(13) . . . . ?
N14F C15F N19F C18F 175.7(16) . . . . ?
C16F C15F N19F C18F -1.1(17) . . . . ?
N14F C15F N19F C20F 3(3) . . . . ?
C16F C15F N19F C20F -173.3(13) . . . . ?
C18F N19F C20F O21F -102.3(15) . . . . ?
C15F N19F C20F O21F 68.5(17) . . . . ?
C18F N19F C20F C24F 136.9(14) . . . . ?
C15F N19F C20F C24F -52.3(18) . . . . ?
N19F C20F O21F C22F -120.9(11) . . . . ?
C24F C20F O21F C22F 2.5(14) . . . . ?
C20F O21F C22F C23F 4.5(14) . . . . ?
C20F O21F C22F C30F 127.0(12) . . . . ?
O21F C22F C23F O29F -123.5(11) . . . . ?
C30F C22F C23F O29F 116.9(11) . . . . ?
O21F C22F C23F C24F -9.7(13) . . . . ?
C30F C22F C23F C24F -129.2(11) . . . . ?
O29F C23F C24F O25F 16.2(12) . . . . ?
C22F C23F C24F O25F -102.9(11) . . . . ?
O29F C23F C24F C20F 129.9(10) . . . . ?
C22F C23F C24F C20F 10.8(13) . . . . ?
O21F C20F C24F O25F 102.1(11) . . . . ?
N19F C20F C24F O25F -136.5(10) . . . . ?
O21F C20F C24F C23F -8.3(13) . . . . ?
N19F C20F C24F C23F 113.1(11) . . . . ?
C23F C24F O25F C26F -30.7(12) . . . . ?
C20F C24F O25F C26F -141.7(10) . . . . ?
C24F O25F C26F O29F 33.6(13) . . . . ?
C24F O25F C26F C28F -84.9(13) . . . . ?
C24F O25F C26F C27F 152.2(12) . . . . ?
O25F C26F O29F C23F -22.6(14) . . . . ?
C28F C26F O29F C23F 95.6(13) . . . . ?
C27F C26F O29F C23F -139.7(12) . . . . ?
C22F C23F O29F C26F 119.3(11) . . . . ?
C24F C23F O29F C26F 3.9(14) . . . . ?
O21F C22F C30F O31F 161.8(12) . . . . ?
C23F C22F C30F O31F -79.3(14) . . . . ?
C22F C30F O31F C32F -178.9(11) . . . . ?
C30F O31F C32F O33F -12.5(16) . . . . ?
C30F O31F C32F C34F 175.5(10) . . . . ?
O31F C32F C34F C39F 171.7(10) . . . . ?
O33F C32F C34F C35F -179.9(2) . . . . ?
O31F C32F C34F C35F -8.1(10) . . . . ?
C39F C34F C35F C36F 0.3(6) . . . . ?
C32F C34F C35F C36F -179.8(3) . . . . ?
C34F C35F C36F C37F -0.3(7) . . . . ?
C35F C36F C37F C38F 0.2(8) . . . . ?
C36F C37F C38F C39F -0.1(8) . . . . ?
C35F C34F C39F C38F -0.2(6) . . . . ?
C32F C34F C39F C38F 179.9(4) . . . . ?
C37F C38F C39F C34F 0.1(7) . . . . ?
K2 O10G C10G C16G 152.8(13) . . . . ?
K2 O10G C10G N11G -32(2) . . . . ?
O10G C10G N11G C12G 179.3(15) . . . . ?
C16G C10G N11G C12G -5(2) . . . . ?
C10G N11G C12G N14G -1(3) . . . . ?
C10G N11G C12G N13G -178.4(14) . . . . ?
N13G C12G N14G C15G -178.4(15) . . . . ?
N11G C12G N14G C15G 4(2) . . . . ?
C12G N14G C15G N19G 175.4(15) . . . . ?
C12G N14G C15G C16G -1(3) . . . . ?
N14G C15G C16G C10G -5(3) . . . . ?
N19G C15G C16G C10G 177.8(15) . . . . ?
N14G C15G C16G N17G 179.8(17) . . . . ?
N19G C15G C16G N17G 3(2) . . . . ?
O10G C10G C16G C15G -177.3(17) . . . . ?
N11G C10G C16G C15G 8(2) . . . . ?
O10G C10G C16G N17G -3(3) . . . . ?
N11G C10G C16G N17G -178.5(16) . . . . ?
C15G C16G N17G C18G -3(2) . . . . ?
C10G C16G N17G C18G -177.4(18) . . . . ?
C16G N17G C18G N19G 2(2) . . . . ?
N17G C18G N19G C15G -1(2) . . . . ?
N17G C18G N19G C20G 178.8(14) . . . . ?
N14G C15G N19G C18G -178.5(17) . . . . ?
C16G C15G N19G C18G -1.2(19) . . . . ?
N14G C15G N19G C20G 2(3) . . . . ?
C16G C15G N19G C20G 179.3(14) . . . . ?
C18G N19G C20G O21G -108.9(16) . . . . ?
C15G N19G C20G O21G 70.6(18) . . . . ?
C18G N19G C20G C24G 129.0(15) . . . . ?
C15G N19G C20G C24G -51.6(19) . . . . ?
N19G C20G O21G C22G -120.9(12) . . . . ?
C24G C20G O21G C22G 4.4(15) . . . . ?
C20G O21G C22G C23G 2.2(15) . . . . ?
C20G O21G C22G C30G 126.9(13) . . . . ?
O21G C22G C23G O29G -122.4(12) . . . . ?
C30G C22G C23G O29G 117.6(13) . . . . ?
O21G C22G C23G C24G -8.0(15) . . . . ?
C30G C22G C23G C24G -128.0(12) . . . . ?
O29G C23G C24G O25G 16.3(14) . . . . ?
C22G C23G C24G O25G -104.0(13) . . . . ?
O29G C23G C24G C20G 130.4(11) . . . . ?
C22G C23G C24G C20G 10.2(14) . . . . ?
O21G C20G C24G O25G 101.3(12) . . . . ?
N19G C20G C24G O25G -136.0(12) . . . . ?
O21G C20G C24G C23G -9.0(14) . . . . ?
N19G C20G C24G C23G 113.7(12) . . . . ?
C23G C24G O25G C26G -32.3(14) . . . . ?
C20G C24G O25G C26G -142.8(11) . . . . ?
C24G O25G C26G O29G 36.0(15) . . . . ?
C24G O25G C26G C28G -82.1(15) . . . . ?
C24G O25G C26G C27G 152.7(14) . . . . ?
O25G C26G O29G C23G -25.0(16) . . . . ?
C28G C26G O29G C23G 91.1(16) . . . . ?
C27G C26G O29G C23G -141.5(15) . . . . ?
C22G C23G O29G C26G 122.0(13) . . . . ?
C24G C23G O29G C26G 5.4(16) . . . . ?
O21G C22G C30G O31G 166.8(13) . . . . ?
C23G C22G C30G O31G -73.5(17) . . . . ?
C22G C30G O31G C32G 170.7(12) . . . . ?
C30G O31G C32G O33G -1.2(18) . . . . ?
C30G O31G C32G C34G 179.2(11) . . . . ?
O31G C32G C34G C39G 179.5(13) . . . . ?
O33G C32G C34G C35G -180.0(2) . . . . ?
O31G C32G C34G C35G -0.4(13) . . . . ?
C39G C34G C35G C36G 0.1(6) . . . . ?
C32G C34G C35G C36G 180.0(3) . . . . ?
C34G C35G C36G C37G 0.1(7) . . . . ?
C35G C36G C37G C38G -0.2(8) . . . . ?
C36G C37G C38G C39G 0.1(8) . . . . ?
C35G C34G C39G C38G -0.2(6) . . . . ?
C32G C34G C39G C38G 179.9(4) . . . . ?
C37G C38G C39G C34G 0.1(7) . . . . ?
K2 O10H C10H C16H 147.0(13) . . . . ?
K2 O10H C10H N11H -31(2) . . . . ?
O10H C10H N11H C12H 177.0(14) . . . . ?
C16H C10H N11H C12H -1(2) . . . . ?
C10H N11H C12H N14H 5(2) . . . . ?
C10H N11H C12H N13H 179.7(15) . . . . ?
N13H C12H N14H C15H -179.4(14) . . . . ?
N11H C12H N14H C15H -4(2) . . . . ?
C12H N14H C15H N19H -177.9(14) . . . . ?
C12H N14H C15H C16H 1(2) . . . . ?
N14H C15H C16H C10H 2(2) . . . . ?
N19H C15H C16H C10H -178.5(14) . . . . ?
N14H C15H C16H N17H 179.3(15) . . . . ?
N19H C15H C16H N17H -1.6(17) . . . . ?
O10H C10H C16H C15H -180.0(15) . . . . ?
N11H C10H C16H C15H -2(2) . . . . ?
O10H C10H C16H N17H 4(3) . . . . ?
N11H C10H C16H N17H -178.4(16) . . . . ?
C15H C16H N17H C18H 0.4(18) . . . . ?
C10H C16H N17H C18H 176.8(17) . . . . ?
C16H N17H C18H N19H 1.0(18) . . . . ?
N14H C15H N19H C18H -178.8(14) . . . . ?
C16H C15H N19H C18H 2.1(16) . . . . ?
N14H C15H N19H C20H 3(2) . . . . ?
C16H C15H N19H C20H -175.9(12) . . . . ?
N17H C18H N19H C15H -2.0(18) . . . . ?
N17H C18H N19H C20H 176.0(13) . . . . ?
C15H N19H C20H O21H 73.9(16) . . . . ?
C18H N19H C20H O21H -103.7(15) . . . . ?
C15H N19H C20H C24H -45.8(18) . . . . ?
C18H N19H C20H C24H 136.6(13) . . . . ?
N19H C20H O21H C22H -124.6(11) . . . . ?
C24H C20H O21H C22H -1.6(14) . . . . ?
C20H O21H C22H C23H -7.8(14) . . . . ?
C20H O21H C22H C30H 117.8(13) . . . . ?
O21H C22H C23H O29H -96.7(12) . . . . ?
C30H C22H C23H O29H 140.4(11) . . . . ?
O21H C22H C23H C24H 14.0(14) . . . . ?
C30H C22H C23H C24H -108.9(12) . . . . ?
O29H C23H C24H O25H -16.5(13) . . . . ?
C22H C23H C24H O25H -132.8(11) . . . . ?
O29H C23H C24H C20H 101.9(11) . . . . ?
C22H C23H C24H C20H -14.5(13) . . . . ?
O21H C20H C24H O25H 124.7(11) . . . . ?
N19H C20H C24H O25H -115.2(12) . . . . ?
O21H C20H C24H C23H 10.2(13) . . . . ?
N19H C20H C24H C23H 130.3(11) . . . . ?
C23H C24H O25H C26H 2.1(15) . . . . ?
C20H C24H O25H C26H -111.5(12) . . . . ?
C24H O25H C26H O29H 13.7(16) . . . . ?
C24H O25H C26H C28H -104.1(14) . . . . ?
C24H O25H C26H C27H 131.5(14) . . . . ?
O25H C26H O29H C23H -25.0(15) . . . . ?
C28H C26H O29H C23H 92.0(15) . . . . ?
C27H C26H O29H C23H -140.5(15) . . . . ?
C24H C23H O29H C26H 25.6(14) . . . . ?
C22H C23H O29H C26H 138.9(12) . . . . ?
O21H C22H C30H O31H 165.9(12) . . . . ?
C23H C22H C30H O31H -72.9(16) . . . . ?
C22H C30H O31H C32H -177.6(12) . . . . ?
C30H O31H C32H O33H -10.1(17) . . . . ?
C30H O31H C32H C34H 175.9(11) . . . . ?
O31H C32H C34H C39H 174.1(11) . . . . ?
O31H C32H C34H C35H -5.9(11) . . . . ?
C39H C34H C35H C36H 0.1(6) . . . . ?
C32H C34H C35H C36H -179.9(3) . . . . ?
C34H C35H C36H C37H -0.2(7) . . . . ?
C35H C36H C37H C38H 0.0(8) . . . . ?
C36H C37H C38H C39H 0.3(8) . . . . ?
C35H C34H C39H C38H 0.2(6) . . . . ?
C32H C34H C39H C38H -179.8(3) . . . . ?
C37H C38H C39H C34H -0.4(7) . . . . ?

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
N11A H11A O10B 0.88 2.04 2.888(14) 160.4 .
N13A H13A O33F 0.88 2.32 3.192(16) 171.0 .
N13A H13B N17B 0.88 2.05 2.924(15) 170.4 .
N11B H11B O10C 0.88 2.06 2.900(14) 159.7 .
N13B H13C O33G 0.88 2.16 3.044(17) 178.2 .
N13B H13D N17C 0.88 2.06 2.928(16) 168.3 .
N11C H11C O10D 0.88 2.01 2.858(14) 161.3 .
N13C H13E O33H 0.88 2.31 3.184(17) 172.3 .
N13C H13F N17D 0.88 2.04 2.916(16) 171.5 .
N11D H11D O10A 0.88 2.10 2.944(13) 160.3 .
N13D H13G O33E 0.88 2.13 3.014(18) 178.5 .
N13D H13H N17A 0.88 2.05 2.926(15) 170.4 .
N11E H11E O10H 0.88 2.00 2.851(14) 163.4 .
N13E H13I O33D 0.88 2.24 3.116(18) 177.6 .
N13E H13J N17H 0.88 2.11 2.976(16) 166.8 .
N11F H11F O10E 0.88 2.00 2.860(14) 167.0 .
N13F H13K O33A 0.88 2.16 3.038(16) 174.9 .
N13F H13L N17E 0.88 2.07 2.924(15) 164.5 .
N11G H11G O10F 0.88 2.03 2.877(15) 162.5 .
N13G H13M O33B 0.88 2.20 3.077(18) 177.4 .
N13G H13N N17F 0.88 2.09 2.948(16) 164.7 .
N11H H11H O10G 0.88 1.99 2.854(14) 168.7 .
N13H H13O O33C 0.88 2.13 3.007(17) 172.3 .
N13H H13P N17G 0.88 2.12 2.941(16) 155.3 .

_refine_diff_density_max         0.486
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.080





_diffrn_radiation_monochromator  graphite
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0000206
_diffrn_orient_matrix_UB_12      -0.0017263
_diffrn_orient_matrix_UB_13      0.0322760
_diffrn_orient_matrix_UB_21      -0.0026684
_diffrn_orient_matrix_UB_22      -0.0186630
_diffrn_orient_matrix_UB_23      -0.0028929
_diffrn_orient_matrix_UB_31      0.0315543
_diffrn_orient_matrix_UB_32      -0.0015627
_diffrn_orient_matrix_UB_33      -0.0003108
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_detector                 'CCD area detector'
