# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_042b_a
_database_code_depnum_ccdc_archive 'CCDC 1858034'
loop_
_audit_author_name
_audit_author_address
'Takashi Nakamura'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C145 H227.50 N12.50 O91'
_chemical_formula_weight         3601.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   17.1191(11)
_cell_length_b                   29.2535(18)
_cell_length_c                   19.9019(13)
_cell_angle_alpha                90
_cell_angle_beta                 91.676(4)
_cell_angle_gamma                90
_cell_volume                     9962.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.326
_cell_measurement_theta_max      22.422

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_F_000             3826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.101
_shelx_estimated_absorpt_T_min   0.972
_shelx_estimated_absorpt_T_max   0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5893
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;    
 SADABS-2014/4 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            280570
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.024
_diffrn_reflns_theta_max         21.490
_diffrn_reflns_theta_full        21.490
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             22874
_reflns_number_gt                20889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.951
_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.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 9069 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         22874
_refine_ls_number_parameters     1982
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.1111
_refine_ls_wR_factor_ref         0.2905
_refine_ls_wR_factor_gt          0.2853
_refine_ls_goodness_of_fit_ref   2.323
_refine_ls_restrained_S_all      2.323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_THETM01_042b_a              
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Refinements were performed using reflection data of 0.97 A resolution,
 since the values of R-merge and mean Fo2/\s(Fo2) in the resolution shell
 between 1.01 and 0.97 \%A were 36.9% and 7.69, respectively.
;
_vrf_PLAT602_042b_a              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info 
RESPONSE: Some molecules of the crystallization solvents were
 so heavily disordere that they could not be located
 on a d-Fourier map after successive trials.
;
_vrf_PLAT202_042b_a              
;
PROBLEM: Isotropic non-H Atoms in Anion/Solvent .........         51       
RESPONSE: Solvent molecules were disordered thus refined isotropically.
Some solvents were refined with DFIX and SIMU restraints.
;
_vrf_PLAT306_042b_a              
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O89 Check 
RESPONSE: The hydrogen atoms of waters, carboxilic acids, and acetonitriles
 could not be located on a d-Fourier map.
;
_vrf_PLAT934_042b_a              
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW > 10 Outliers .... 72 Check
RESPONSE:Most of them are low-order (d > 2 \%A) reflections.
Considering the large voids in the crystal,
they are possibly due to the imperfect modelling
of the long-range order of the solvents.   
;
# end Validation Reply Form

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
O1 O -0.1706(5) 0.5162(3) 0.1595(4) 0.031(2) Uani 1 1 d . . . . .
O2 O 0.1358(5) 0.5026(3) 0.2205(4) 0.031(2) Uani 1 1 d . . . . .
O3 O 0.1528(5) 0.5567(3) 0.4541(4) 0.034(2) Uani 1 1 d . . . . .
O4 O 0.1340(5) 0.5880(3) 0.0056(4) 0.035(2) Uani 1 1 d . . . . .
O5 O 0.2300(5) 0.6988(2) -0.0203(4) 0.030(2) Uani 1 1 d . . . . .
O6 O 0.1374(5) 0.8683(3) 0.1439(4) 0.033(2) Uani 1 1 d . . . . .
O7 O -0.2772(5) 0.6837(3) -0.0184(4) 0.031(2) Uani 1 1 d . . . . .
O8 O -0.0862(5) 0.7180(3) -0.0388(5) 0.040(2) Uani 1 1 d . . . . .
O9 O -0.1728(5) 0.7940(3) 0.0035(4) 0.032(2) Uani 1 1 d . . . . .
O10 O -0.2634(5) 0.5259(3) 0.3233(4) 0.033(2) Uani 1 1 d . . . . .
O11 O -0.1602(5) 0.8329(3) 0.4437(4) 0.035(2) Uani 1 1 d . . . . .
O12 O -0.2604(5) 0.8696(3) 0.2868(4) 0.031(2) Uani 1 1 d . . . . .
O13 O 0.3411(5) 0.4814(3) 0.3999(5) 0.044(2) Uani 1 1 d . . . . .
O14 O 0.3342(5) 0.5490(3) -0.0253(5) 0.040(2) Uani 1 1 d . . . . .
O15 O -0.2562(5) 0.7810(3) 0.4743(4) 0.029(2) Uani 1 1 d . . . . .
O16 O 0.1571(5) 0.7161(3) 0.5310(4) 0.031(2) Uani 1 1 d . . . . .
O17 O -0.1634(5) 0.8836(3) 0.2096(4) 0.033(2) Uani 1 1 d . . . . .
O18 O -0.1556(5) 0.6760(3) 0.5319(4) 0.037(2) Uani 1 1 d . . . . .
O19 O -0.2566(5) 0.6275(3) 0.4939(4) 0.035(2) Uani 1 1 d . . . . .
O20 O -0.2688(5) 0.8270(3) 0.0680(4) 0.029(2) Uani 1 1 d . . . . .
O21 O 0.2387(5) 0.5174(3) 0.2972(4) 0.033(2) Uani 1 1 d . . . . .
O22 O -0.3640(5) 0.4647(3) 0.2509(5) 0.042(2) Uani 1 1 d . . . . .
O23 O 0.1513(5) 0.8544(3) 0.3903(4) 0.034(2) Uani 1 1 d . . . . .
O24 O -0.3526(5) 0.9072(3) 0.3884(5) 0.045(2) Uani 1 1 d . . . . .
O25 O 0.3281(5) 0.6351(3) -0.0871(5) 0.041(2) Uani 1 1 d . . . . .
O26 O 0.2377(5) 0.8342(2) 0.0833(4) 0.0284(19) Uani 1 1 d . . . . .
O27 O -0.1604(5) 0.5338(3) 0.4033(5) 0.036(2) Uani 1 1 d . . . . .
O28 O -0.3744(5) 0.7468(3) -0.0925(4) 0.038(2) Uani 1 1 d . . . . .
O29 O 0.3287(5) 0.4837(3) 0.1064(4) 0.039(2) Uani 1 1 d . . . . .
O30 O 0.2541(5) 0.7628(3) 0.4857(4) 0.036(2) Uani 1 1 d . . . . .
O31 O -0.2736(5) 0.5510(3) 0.0987(4) 0.030(2) Uani 1 1 d . . . . .
O32 O -0.3477(6) 0.7500(3) 0.5830(5) 0.045(2) Uani 1 1 d . . . . .
O33 O -0.1778(5) 0.6299(3) -0.0180(4) 0.032(2) Uani 1 1 d . . . . .
O34 O -0.3626(5) 0.4729(3) 0.1079(5) 0.040(2) Uani 1 1 d . . . . .
O35 O -0.0831(6) 0.5619(3) 0.0439(5) 0.048(3) Uani 1 1 d . . . . .
O36 O 0.2532(5) 0.6087(3) 0.4800(4) 0.035(2) Uani 1 1 d . . . . .
O37 O -0.3586(5) 0.8529(3) 0.5045(4) 0.035(2) Uani 1 1 d . . . . .
O38 O 0.0640(6) 0.7991(3) 0.4837(5) 0.049(3) Uani 1 1 d . . . . .
O39 O 0.1292(5) 0.7530(3) -0.0288(4) 0.033(2) Uani 1 1 d . . . . .
O40 O -0.3619(5) 0.9052(3) 0.0913(4) 0.037(2) Uani 1 1 d . . . . .
O41 O -0.0747(5) 0.8575(3) 0.0993(5) 0.038(2) Uani 1 1 d . . . . .
O42 O 0.0542(5) 0.8803(3) 0.2676(5) 0.045(2) Uani 1 1 d . . . . .
O43 O 0.3535(6) 0.6432(3) 0.5833(5) 0.053(3) Uani 1 1 d . . . . .
O44 O 0.2459(5) 0.8593(3) 0.3072(4) 0.039(2) Uani 1 1 d . . . . .
O45 O 0.3269(5) 0.9147(3) 0.0951(5) 0.039(2) Uani 1 1 d . . . . .
O46 O -0.0658(5) 0.8738(3) 0.3482(5) 0.042(2) Uani 1 1 d . . . . .
O47 O 0.3343(5) 0.8290(3) -0.0318(4) 0.038(2) Uani 1 1 d . . . . .
O48 O -0.3430(6) 0.5484(3) 0.5288(4) 0.041(2) Uani 1 1 d . . . . .
O49 O 0.2310(5) 0.5599(3) 0.0806(4) 0.030(2) Uani 1 1 d . . . . .
O50 O -0.3744(6) 0.6265(3) -0.0979(4) 0.046(2) Uani 1 1 d . . . . .
O51 O -0.0615(5) 0.7538(4) 0.5178(5) 0.046(2) Uani 1 1 d . . . . .
O52 O 0.3497(6) 0.8396(3) 0.5102(5) 0.052(3) Uani 1 1 d . . . . .
O53 O -0.3687(5) 0.8360(3) -0.0480(4) 0.041(2) Uani 1 1 d . . . . .
O54 O -0.3770(5) 0.5512(3) -0.0174(5) 0.041(2) Uani 1 1 d . . . . .
O55 O 0.3575(5) 0.5388(3) 0.5141(5) 0.045(2) Uani 1 1 d . . . . .
O56 O 0.3409(6) 0.9200(3) 0.2339(4) 0.046(3) Uani 1 1 d . . . . .
O57 O 0.0629(6) 0.6351(4) 0.5234(5) 0.047(3) Uani 1 1 d . . . . .
O58 O 0.3201(6) 0.7511(3) -0.1089(5) 0.048(3) Uani 1 1 d . . . . .
O59 O -0.0877(5) 0.7918(3) 0.1520(5) 0.045(2) Uani 1 1 d . . . . .
O60 O -0.3552(6) 0.9381(3) 0.2252(5) 0.044(2) Uani 1 1 d . . . . .
O61 O 0.3278(6) 0.4486(4) 0.2377(5) 0.055(3) Uani 1 1 d . . . . .
O62 O 0.3510(6) 0.9017(3) 0.3985(5) 0.054(3) Uani 1 1 d . . . . .
O63 O 0.0432(5) 0.8258(3) 0.0311(4) 0.040(2) Uani 1 1 d . . . . .
O64 O -0.0901(6) 0.7073(3) 0.0724(5) 0.048(3) Uani 1 1 d . . . . .
O65 O 0.0494(6) 0.7700(3) 0.1095(5) 0.047(3) Uani 1 1 d . . . . .
O66 O -0.0632(5) 0.5893(3) 0.4873(5) 0.045(2) Uani 1 1 d . . . . .
O67 O -0.0751(5) 0.5065(3) 0.2791(5) 0.043(2) Uani 1 1 d . . . . .
O68 O -0.3590(6) 0.4868(3) 0.4188(5) 0.049(3) Uani 1 1 d . . . . .
O69 O -0.3501(6) 0.6552(3) 0.5976(5) 0.051(3) Uani 1 1 d . . . . .
O70 O -0.0793(6) 0.7336(3) 0.4110(5) 0.052(3) Uani 1 1 d . . . . .
O71 O 0.3601(6) 0.7396(3) 0.5914(5) 0.047(3) Uani 1 1 d . . . . .
O72 O -0.0801(6) 0.8044(3) 0.3038(5) 0.046(2) Uani 1 1 d . . . . .
O73 O 0.0404(5) 0.6652(3) -0.0417(5) 0.040(2) Uani 1 1 d . . . . .
O74 O 0.0589(6) 0.5836(3) 0.3172(5) 0.052(3) Uani 1 1 d . . . . .
O75 O 0.0577(6) 0.8052(3) 0.2505(5) 0.050(3) Uani 1 1 d . . . . .
O76 O 0.0613(6) 0.7618(4) 0.3865(5) 0.055(3) Uani 1 1 d . . . . .
O77 O 0.0516(6) 0.5919(3) 0.1658(5) 0.052(3) Uani 1 1 d . . . . .
O78 O 0.0517(6) 0.5135(3) 0.3566(5) 0.051(3) Uani 1 1 d . . . . .
O79 O 0.0410(5) 0.5274(3) 0.1058(5) 0.050(3) Uani 1 1 d . . . . .
O80 O -0.0918(6) 0.6134(3) 0.1275(5) 0.052(3) Uani 1 1 d . . . . .
O81 O -0.0834(6) 0.5819(3) 0.2669(5) 0.047(2) Uani 1 1 d . . . . .
C1 C 0.1666(7) 0.5569(4) 0.3856(7) 0.033(3) Uani 1 1 d . . . . .
H78 H 0.1905 0.5867 0.3728 0.040 Uiso 1 1 calc R U . . .
C2 C -0.2440(7) 0.5061(5) 0.2611(6) 0.031(3) Uani 1 1 d . . . . .
H1 H -0.2181 0.4761 0.2706 0.037 Uiso 1 1 calc R U . . .
C3 C -0.2380(8) 0.5093(4) 0.1167(7) 0.037(3) Uani 1 1 d . . . . .
H2 H -0.2208 0.4941 0.0747 0.044 Uiso 1 1 calc R U . . .
C4 C 0.2197(7) 0.8799(4) 0.2461(6) 0.028(3) Uani 1 1 d . . . . .
H100 H 0.1941 0.9098 0.2561 0.033 Uiso 1 1 calc R U . . .
C5 C 0.2226(7) 0.5167(4) 0.3668(6) 0.029(3) Uani 1 1 d . . . . .
H79 H 0.1979 0.4869 0.3784 0.035 Uiso 1 1 calc R U . . .
O82 O 0.0485(6) 0.6707(3) 0.0721(5) 0.052(3) Uani 1 1 d . . . . .
C6 C -0.1793(7) 0.8328(4) 0.3749(6) 0.027(3) Uani 1 1 d . . . . .
H3 H -0.2042 0.8028 0.3633 0.033 Uiso 1 1 calc R U . . .
C7 C -0.1948(7) 0.6100(4) 0.0448(6) 0.028(3) Uani 1 1 d . . . . .
H4 H -0.2171 0.6337 0.0750 0.034 Uiso 1 1 calc R U . . .
O83 O 0.0656(6) 0.6609(4) 0.4177(5) 0.058(3) Uani 1 1 d . . . . .
C8 C -0.2380(7) 0.8712(4) 0.3563(6) 0.030(3) Uani 1 1 d . . . . .
H5 H -0.2130 0.9015 0.3663 0.036 Uiso 1 1 calc R U . . .
C9 C 0.2025(8) 0.5585(4) 0.0151(6) 0.031(3) Uani 1 1 d . . . . .
H133 H 0.1867 0.5264 0.0043 0.037 Uiso 1 1 calc R U . . .
C10 C 0.2325(9) 0.6465(4) 0.5253(6) 0.036(3) Uani 1 1 d . . . . .
H101 H 0.2087 0.6343 0.5669 0.044 Uiso 1 1 calc R U . . .
C11 C 0.2983(7) 0.5228(5) 0.4084(8) 0.041(4) Uani 1 1 d . . . . .
H80 H 0.3286 0.5493 0.3912 0.050 Uiso 1 1 calc R U . . .
C12 C 0.2314(9) 0.8088(4) 0.4698(6) 0.035(3) Uani 1 1 d . . . . .
H102 H 0.2081 0.8236 0.5098 0.042 Uiso 1 1 calc R U . . .
C13 C -0.1767(7) 0.7135(4) 0.4862(6) 0.030(3) Uani 1 1 d . . . . .
H6 H -0.2017 0.7014 0.4438 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1539(8) 0.7757(4) 0.0337(6) 0.037(3) Uani 1 1 d . . . . .
H134 H 0.1792 0.7529 0.0648 0.045 Uiso 1 1 calc R U . . .
O84 O -0.0766(6) 0.6322(4) 0.3972(5) 0.055(3) Uani 1 1 d . . . . .
C15 C -0.3068(8) 0.5531(4) 0.4657(6) 0.036(3) Uani 1 1 d . . . . .
H7 H -0.3419 0.5698 0.4330 0.043 Uiso 1 1 calc R U . . .
C16 C -0.1934(7) 0.7477(4) 0.0186(6) 0.027(3) Uani 1 1 d . . . . .
H8 H -0.2161 0.7457 0.0642 0.033 Uiso 1 1 calc R U . . .
C17 C 0.1755(7) 0.6782(4) 0.4879(7) 0.034(3) Uani 1 1 d . . . . .
H103 H 0.1984 0.6893 0.4452 0.040 Uiso 1 1 calc R U . . .
C18 C -0.2285(9) 0.5087(5) 0.3805(6) 0.039(3) Uani 1 1 d . . . . .
H9 H -0.2115 0.4768 0.3703 0.047 Uiso 1 1 calc R U . . .
C19 C 0.1536(7) 0.6357(4) 0.0194(7) 0.029(3) Uani 1 1 d . . . . .
H135 H 0.1785 0.6391 0.0652 0.035 Uiso 1 1 calc R U . . .
C20 C 0.2095(8) 0.5220(4) 0.1245(7) 0.035(3) Uani 1 1 d . . . . .
H81 H 0.1828 0.4974 0.0976 0.042 Uiso 1 1 calc R U . . .
C21 C -0.2433(8) 0.8641(4) 0.1100(6) 0.031(3) Uani 1 1 d . . . . .
H10 H -0.2181 0.8882 0.0824 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2810(8) 0.6236(4) -0.0318(6) 0.033(3) Uani 1 1 d . . . . .
H136 H 0.3108 0.6302 0.0111 0.040 Uiso 1 1 calc R U . . .
C23 C 0.1990(8) 0.8761(4) 0.1009(7) 0.033(3) Uani 1 1 d . . . . .
H104 H 0.1787 0.8916 0.0591 0.040 Uiso 1 1 calc R U . . .
C24 C 0.2111(8) 0.8137(4) 0.0197(6) 0.029(3) Uani 1 1 d . . . . .
H137 H 0.1858 0.8374 -0.0100 0.035 Uiso 1 1 calc R U . . .
C25 C -0.3091(8) 0.8662(4) 0.3982(6) 0.029(3) Uani 1 1 d . . . . .
H11 H -0.3408 0.8393 0.3827 0.035 Uiso 1 1 calc R U . . .
C26 C -0.1786(8) 0.5810(4) 0.4204(7) 0.036(3) Uani 1 1 d . . . . .
H12 H -0.2043 0.5971 0.3814 0.043 Uiso 1 1 calc R U . . .
C27 C 0.1609(7) 0.8487(4) 0.2099(6) 0.032(3) Uani 1 1 d . . . . .
H105 H 0.1839 0.8176 0.2039 0.038 Uiso 1 1 calc R U . . .
C28 C -0.3247(7) 0.7601(4) -0.0384(6) 0.027(3) Uani 1 1 d . . . . .
H13 H -0.3531 0.7570 0.0046 0.032 Uiso 1 1 calc R U . . .
C29 C -0.2310(7) 0.7455(4) 0.5209(7) 0.034(3) Uani 1 1 d . . . . .
H14 H -0.2033 0.7596 0.5607 0.040 Uiso 1 1 calc R U . . .
C30 C -0.2444(8) 0.6487(4) -0.0530(6) 0.033(3) Uani 1 1 d . . . . .
H15 H -0.2269 0.6610 -0.0970 0.040 Uiso 1 1 calc R U . . .
C31 C -0.3047(8) 0.7207(4) 0.5437(7) 0.036(3) Uani 1 1 d . . . . .
H16 H -0.3370 0.7112 0.5034 0.043 Uiso 1 1 calc R U . . .
C32 C -0.1172(8) 0.7218(4) 0.0167(7) 0.032(3) Uani 1 1 d . . . . .
C33 C -0.1857(8) 0.8470(4) 0.1651(6) 0.033(3) Uani 1 1 d . . . . .
H17 H -0.2094 0.8213 0.1909 0.039 Uiso 1 1 calc R U . . .
C34 C 0.1555(7) 0.5407(4) 0.1759(7) 0.038(3) Uani 1 1 d . . . . .
H82 H 0.1805 0.5663 0.2017 0.045 Uiso 1 1 calc R U . . .
C35 C 0.2837(7) 0.5289(4) 0.4807(6) 0.029(3) Uani 1 1 d . . . . .
H83 H 0.2637 0.4994 0.4987 0.035 Uiso 1 1 calc R U . . .
C36 C 0.3034(9) 0.8340(5) 0.4505(7) 0.042(4) Uani 1 1 d . . . . .
H106 H 0.3328 0.8154 0.4174 0.050 Uiso 1 1 calc R U . . .
C37 C 0.2083(8) 0.6529(4) -0.0350(6) 0.032(3) Uani 1 1 d . . . . .
H138 H 0.1821 0.6508 -0.0805 0.038 Uiso 1 1 calc R U . . .
C38 C 0.1714(8) 0.8086(4) 0.4100(7) 0.035(3) Uani 1 1 d . . . . .
H107 H 0.1927 0.7914 0.3711 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3065(8) 0.6715(5) 0.5423(7) 0.038(3) Uani 1 1 d . . . . .
H108 H 0.3343 0.6790 0.5002 0.045 Uiso 1 1 calc R U . . .
C40 C 0.0872(8) 0.5518(5) 0.3504(7) 0.040(4) Uani 1 1 d . . . . .
C41 C -0.2313(9) 0.5803(4) 0.4804(7) 0.040(4) Uani 1 1 d . . . . .
H18 H -0.2027 0.5674 0.5206 0.047 Uiso 1 1 calc R U . . .
C42 C -0.3142(7) 0.8837(4) 0.1440(6) 0.030(3) Uani 1 1 d . . . . .
H19 H -0.3440 0.8591 0.1671 0.036 Uiso 1 1 calc R U . . .
C43 C 0.2166(8) 0.8788(4) 0.3650(7) 0.035(3) Uani 1 1 d . . . . .
H109 H 0.1996 0.9108 0.3543 0.042 Uiso 1 1 calc R U . . .
C44 C -0.2867(8) 0.8613(4) 0.4714(7) 0.036(3) Uani 1 1 d . . . . .
H20 H -0.2655 0.8913 0.4877 0.044 Uiso 1 1 calc R U . . .
C45 C -0.2957(8) 0.4777(4) 0.1508(7) 0.036(3) Uani 1 1 d . . . . .
H21 H -0.2708 0.4471 0.1578 0.043 Uiso 1 1 calc R U . . .
C46 C -0.3170(8) 0.4973(5) 0.2185(6) 0.034(3) Uani 1 1 d . . . . .
H22 H -0.3469 0.5264 0.2119 0.041 Uiso 1 1 calc R U . . .
C47 C -0.3267(8) 0.5871(4) -0.0021(6) 0.035(3) Uani 1 1 d . . . . .
H23 H -0.3540 0.6097 0.0266 0.042 Uiso 1 1 calc R U . . .
C48 C 0.0766(8) 0.7907(5) 0.0618(7) 0.036(3) Uani 1 1 d . . . . .
C49 C -0.2533(7) 0.5700(4) 0.0356(6) 0.034(3) Uani 1 1 d . . . . .
H24 H -0.2285 0.5456 0.0082 0.040 Uiso 1 1 calc R U . . .
C50 C 0.0739(8) 0.6589(4) 0.0157(7) 0.033(3) Uani 1 1 d . . . . .
C51 C 0.0850(7) 0.8453(4) 0.2449(6) 0.030(3) Uani 1 1 d . . . . .
C52 C -0.1103(8) 0.8323(4) 0.1364(7) 0.030(3) Uani 1 1 d . . . . .
C53 C 0.2233(7) 0.5669(4) 0.4954(7) 0.033(3) Uani 1 1 d . . . . .
H84 H 0.2104 0.5660 0.5441 0.040 Uiso 1 1 calc R U . . .
C54 C 0.2633(8) 0.5736(4) -0.0355(6) 0.032(3) Uani 1 1 d . . . . .
H139 H 0.2422 0.5667 -0.0817 0.039 Uiso 1 1 calc R U . . .
C55 C 0.2022(7) 0.4838(4) 0.2565(7) 0.036(3) Uani 1 1 d . . . . .
H85 H 0.1849 0.4579 0.2853 0.043 Uiso 1 1 calc R U . . .
C56 C 0.0768(7) 0.5544(4) 0.1471(6) 0.028(3) Uani 1 1 d . . . . .
C57 C -0.2274(8) 0.9022(4) 0.2437(6) 0.032(3) Uani 1 1 d . . . . .
H25 H -0.2073 0.9281 0.2721 0.038 Uiso 1 1 calc R U . . .
C58 C -0.2247(8) 0.8246(4) 0.4860(6) 0.034(3) Uani 1 1 d . . . . .
H26 H -0.2065 0.8270 0.5341 0.041 Uiso 1 1 calc R U . . .
C59 C 0.2833(8) 0.8809(4) 0.4201(7) 0.034(3) Uani 1 1 d . . . . .
H110 H 0.2635 0.9001 0.4575 0.040 Uiso 1 1 calc R U . . .
C60 C 0.0951(8) 0.6569(4) 0.4740(7) 0.036(3) Uani 1 1 d . . . . .
C61 C -0.1047(7) 0.8361(4) 0.3390(7) 0.032(3) Uani 1 1 d . . . . .
C62 C -0.2523(8) 0.7297(5) -0.0359(7) 0.039(3) Uani 1 1 d . . . . .
H27 H -0.2275 0.7295 -0.0808 0.046 Uiso 1 1 calc R U . . .
C63 C -0.1871(7) 0.5361(4) 0.2243(6) 0.032(3) Uani 1 1 d . . . . .
H28 H -0.2104 0.5671 0.2175 0.039 Uiso 1 1 calc R U . . .
C64 C -0.1181(8) 0.5934(5) 0.0739(7) 0.036(3) Uani 1 1 d . . . . .
C65 C 0.0936(8) 0.7892(4) 0.4284(6) 0.029(3) Uani 1 1 d . . . . .
C66 C -0.2857(9) 0.5060(5) 0.4385(7) 0.043(4) Uani 1 1 d . . . . .
H29 H -0.2618 0.4873 0.4758 0.052 Uiso 1 1 calc R U . . .
C67 C 0.2897(8) 0.8883(4) 0.2023(7) 0.038(3) Uani 1 1 d . . . . .
H111 H 0.3180 0.8588 0.1959 0.046 Uiso 1 1 calc R U . . .
C68 C 0.2790(8) 0.7942(4) -0.0125(7) 0.037(3) Uani 1 1 d . . . . .
H140 H 0.3055 0.7720 0.0188 0.045 Uiso 1 1 calc R U . . .
C69 C -0.0995(8) 0.7345(4) 0.4725(7) 0.032(3) Uani 1 1 d . . . . .
C70 C 0.2268(7) 0.7438(4) 0.5443(6) 0.031(3) Uani 1 1 d . . . . .
H112 H 0.2125 0.7693 0.5751 0.037 Uiso 1 1 calc R U . . .
C71 C 0.2526(8) 0.7690(5) -0.0784(7) 0.045(4) Uani 1 1 d . . . . .
H141 H 0.2275 0.7917 -0.1097 0.054 Uiso 1 1 calc R U . . .
C72 C 0.2617(7) 0.9060(4) 0.1349(7) 0.032(3) Uani 1 1 d . . . . .
H113 H 0.2367 0.9363 0.1432 0.039 Uiso 1 1 calc R U . . .
C73 C 0.1934(7) 0.7326(4) -0.0629(6) 0.030(3) Uani 1 1 d . . . . .
H142 H 0.1739 0.7180 -0.1056 0.035 Uiso 1 1 calc R U . . .
C74 C 0.3331(10) 0.5043(4) -0.0541(7) 0.046(4) Uani 1 1 d . . . . .
H143 H 0.3836 0.4894 -0.0452 0.069 Uiso 1 1 calc R U . . .
H144 H 0.2915 0.4862 -0.0341 0.069 Uiso 1 1 calc R U . . .
H145 H 0.3233 0.5066 -0.1027 0.069 Uiso 1 1 calc R U . . .
C75 C -0.1098(8) 0.5406(5) 0.2590(6) 0.030(3) Uani 1 1 d . . . . .
C76 C -0.2862(8) 0.9211(5) 0.1946(7) 0.036(3) Uani 1 1 d . . . . .
H30 H -0.2616 0.9465 0.1691 0.044 Uiso 1 1 calc R U . . .
C77 C 0.2841(7) 0.5035(5) 0.1582(8) 0.042(4) Uani 1 1 d . . . . .
H86 H 0.3139 0.5282 0.1821 0.050 Uiso 1 1 calc R U . . .
C78 C -0.2218(9) 0.6485(5) 0.5507(7) 0.041(4) Uani 1 1 d . . . . .
H31 H -0.2033 0.6243 0.5829 0.049 Uiso 1 1 calc R U . . .
C79 C -0.2815(8) 0.6785(5) 0.5852(7) 0.037(3) Uani 1 1 d . . . . .
H32 H -0.2581 0.6890 0.6292 0.045 Uiso 1 1 calc R U . . .
C80 C 0.2879(7) 0.7149(4) 0.5795(8) 0.037(3) Uani 1 1 d . . . . .
H114 H 0.2675 0.7060 0.6243 0.044 Uiso 1 1 calc R U . . .
C81 C -0.3052(8) 0.6100(5) -0.0676(6) 0.037(3) Uani 1 1 d . . . . .
H33 H -0.2816 0.5868 -0.0978 0.044 Uiso 1 1 calc R U . . .
C82 C 0.2599(9) 0.4662(5) 0.2066(7) 0.039(3) Uani 1 1 d . . . . .
H87 H 0.2342 0.4412 0.1798 0.047 Uiso 1 1 calc R U . . .
C83 C -0.3003(7) 0.8109(5) -0.0483(6) 0.035(3) Uani 1 1 d . . . . .
H34 H -0.2771 0.8140 -0.0936 0.042 Uiso 1 1 calc R U . . .
C84 C -0.1006(8) 0.6007(5) 0.4367(6) 0.034(3) Uani 1 1 d . . . . .
C85 C -0.3546(8) 0.8639(5) 0.5728(7) 0.042(4) Uani 1 1 d . . . . .
H35 H -0.4051 0.8575 0.5928 0.062 Uiso 1 1 calc R U . . .
H36 H -0.3139 0.8455 0.5954 0.062 Uiso 1 1 calc R U . . .
H37 H -0.3421 0.8964 0.5782 0.062 Uiso 1 1 calc R U . . .
C86 C 0.4041(8) 0.6496(5) -0.0714(9) 0.056(4) Uani 1 1 d . . . . .
H146 H 0.4311 0.6566 -0.1129 0.084 Uiso 1 1 calc R U . . .
H147 H 0.4023 0.6771 -0.0433 0.084 Uiso 1 1 calc R U . . .
H148 H 0.4322 0.6253 -0.0469 0.084 Uiso 1 1 calc R U . . .
C87 C 0.3602(10) 0.5251(6) 0.5816(8) 0.055(4) Uani 1 1 d . . . . .
H88 H 0.4115 0.5326 0.6018 0.083 Uiso 1 1 calc R U . . .
H89 H 0.3194 0.5411 0.6059 0.083 Uiso 1 1 calc R U . . .
H90 H 0.3515 0.4921 0.5843 0.083 Uiso 1 1 calc R U . . .
C88 C 0.4041(8) 0.8293(5) 0.0062(9) 0.050(4) Uani 1 1 d . . . . .
H149 H 0.4381 0.8537 -0.0100 0.075 Uiso 1 1 calc R U . . .
H150 H 0.3928 0.8348 0.0536 0.075 Uiso 1 1 calc R U . . .
H151 H 0.4305 0.7998 0.0019 0.075 Uiso 1 1 calc R U . . .
C89 C -0.4484(9) 0.5495(6) 0.0151(10) 0.064(5) Uani 1 1 d . . . . .
H38 H -0.4780 0.5226 -0.0003 0.096 Uiso 1 1 calc R U . . .
H39 H -0.4387 0.5476 0.0638 0.096 Uiso 1 1 calc R U . . .
H40 H -0.4786 0.5772 0.0045 0.096 Uiso 1 1 calc R U . . .
C90 C -0.4251(10) 0.5569(8) 0.5248(9) 0.073(5) Uani 1 1 d . . . . .
H41 H -0.4471 0.5532 0.5694 0.109 Uiso 1 1 calc R U . . .
H42 H -0.4345 0.5882 0.5088 0.109 Uiso 1 1 calc R U . . .
H43 H -0.4501 0.5352 0.4934 0.109 Uiso 1 1 calc R U . . .
C91 C -0.3529(12) 0.4355(6) 0.4113(10) 0.074(6) Uani 1 1 d . . . . .
H44 H -0.4041 0.4230 0.3977 0.111 Uiso 1 1 calc R U . . .
H45 H -0.3149 0.4283 0.3770 0.111 Uiso 1 1 calc R U . . .
H46 H -0.3358 0.4220 0.4543 0.111 Uiso 1 1 calc R U . . .
C92 C 0.4185(8) 0.4863(6) 0.3801(10) 0.065(5) Uani 1 1 d . . . . .
H166 H 0.4424 0.4561 0.3757 0.098 Uiso 1 1 calc R U . . .
H167 H 0.4192 0.5022 0.3368 0.098 Uiso 1 1 calc R U . . .
H168 H 0.4479 0.5041 0.4140 0.098 Uiso 1 1 calc R U . . .
C93 C -0.4407(8) 0.8880(7) 0.0888(9) 0.062(5) Uani 1 1 d . . . . .
H47 H -0.4706 0.9035 0.0526 0.093 Uiso 1 1 calc R U . . .
H48 H -0.4400 0.8551 0.0801 0.093 Uiso 1 1 calc R U . . .
H49 H -0.4653 0.8939 0.1318 0.093 Uiso 1 1 calc R U . . .
C94 C -0.4466(9) 0.7273(7) -0.0746(9) 0.065(5) Uani 1 1 d . . . . .
H50 H -0.4770 0.7192 -0.1154 0.097 Uiso 1 1 calc R U . . .
H51 H -0.4368 0.6997 -0.0476 0.097 Uiso 1 1 calc R U . . .
H52 H -0.4760 0.7494 -0.0483 0.097 Uiso 1 1 calc R U . . .
C95 C 0.3163(14) 0.4053(5) 0.2687(9) 0.084(7) Uani 1 1 d . . . . .
H94 H 0.3658 0.3949 0.2895 0.126 Uiso 1 1 calc R U . . .
H95 H 0.2770 0.4082 0.3032 0.126 Uiso 1 1 calc R U . . .
H96 H 0.2985 0.3832 0.2347 0.126 Uiso 1 1 calc R U . . .
C96 C -0.3575(10) 0.8813(5) -0.0712(8) 0.052(4) Uani 1 1 d . . . . .
H53 H -0.4071 0.8980 -0.0703 0.078 Uiso 1 1 calc R U . . .
H54 H -0.3186 0.8967 -0.0420 0.078 Uiso 1 1 calc R U . . .
H55 H -0.3390 0.8805 -0.1173 0.078 Uiso 1 1 calc R U . . .
C97 C -0.3413(10) 0.9802(5) 0.2569(8) 0.058(4) Uani 1 1 d . . . . .
H56 H -0.3894 0.9909 0.2774 0.087 Uiso 1 1 calc R U . . .
H57 H -0.3002 0.9766 0.2919 0.087 Uiso 1 1 calc R U . . .
H58 H -0.3245 1.0026 0.2237 0.087 Uiso 1 1 calc R U . . .
C98 C -0.4284(9) 0.7521(6) 0.5688(11) 0.071(5) Uani 1 1 d . . . . .
H59 H -0.4525 0.7737 0.5995 0.107 Uiso 1 1 calc R U . . .
H60 H -0.4376 0.7622 0.5223 0.107 Uiso 1 1 calc R U . . .
H61 H -0.4514 0.7217 0.5747 0.107 Uiso 1 1 calc R U . . .
C99 C 0.4076(9) 0.4957(6) 0.1102(8) 0.057(4) Uani 1 1 d . . . . .
H97 H 0.4350 0.4810 0.0733 0.086 Uiso 1 1 calc R U . . .
H98 H 0.4127 0.5289 0.1065 0.086 Uiso 1 1 calc R U . . .
H99 H 0.4306 0.4854 0.1533 0.086 Uiso 1 1 calc R U . . .
C100 C -0.4381(10) 0.4816(6) 0.2673(8) 0.061(5) Uani 1 1 d . . . . .
H62 H -0.4678 0.4576 0.2895 0.091 Uiso 1 1 calc R U . . .
H63 H -0.4317 0.5078 0.2976 0.091 Uiso 1 1 calc R U . . .
H64 H -0.4663 0.4912 0.2261 0.091 Uiso 1 1 calc R U . . .
C101 C 0.3499(13) 0.9486(5) 0.3927(9) 0.070(5) Uani 1 1 d . . . . .
H115 H 0.4005 0.9593 0.3772 0.105 Uiso 1 1 calc R U . . .
H116 H 0.3086 0.9577 0.3602 0.105 Uiso 1 1 calc R U . . .
H117 H 0.3397 0.9623 0.4366 0.105 Uiso 1 1 calc R U . . .
C102 C -0.3655(11) 0.6384(6) -0.1675(8) 0.062(5) Uani 1 1 d . . . . .
H65 H -0.4153 0.6497 -0.1863 0.094 Uiso 1 1 calc R U . . .
H66 H -0.3256 0.6622 -0.1709 0.094 Uiso 1 1 calc R U . . .
H67 H -0.3493 0.6113 -0.1925 0.094 Uiso 1 1 calc R U . . .
C103 C 0.4165(9) 0.9021(8) 0.2503(9) 0.074(6) Uani 1 1 d . . . . .
H118 H 0.4486 0.9259 0.2719 0.111 Uiso 1 1 calc R U . . .
H119 H 0.4116 0.8761 0.2810 0.111 Uiso 1 1 calc R U . . .
H120 H 0.4413 0.8919 0.2091 0.111 Uiso 1 1 calc R U . . .
C104 C -0.4305(9) 0.9003(7) 0.3721(12) 0.079(6) Uani 1 1 d . . . . .
H68 H -0.4566 0.9299 0.3661 0.119 Uiso 1 1 calc R U . . .
H69 H -0.4354 0.8827 0.3303 0.119 Uiso 1 1 calc R U . . .
H70 H -0.4550 0.8834 0.4084 0.119 Uiso 1 1 calc R U . . .
C105 C 0.4325(9) 0.6373(7) 0.5638(13) 0.086(7) Uani 1 1 d . . . . .
H121 H 0.4598 0.6170 0.5959 0.129 Uiso 1 1 calc R U . . .
H122 H 0.4331 0.6237 0.5188 0.129 Uiso 1 1 calc R U . . .
H123 H 0.4588 0.6670 0.5633 0.129 Uiso 1 1 calc R U . . .
C106 C -0.3961(10) 0.4273(5) 0.1119(10) 0.063(5) Uani 1 1 d . . . . .
H71 H -0.4421 0.4253 0.0817 0.094 Uiso 1 1 calc R U . . .
H72 H -0.3572 0.4047 0.0987 0.094 Uiso 1 1 calc R U . . .
H73 H -0.4114 0.4213 0.1582 0.094 Uiso 1 1 calc R U . . .
C107 C 0.4284(10) 0.8310(7) 0.5055(10) 0.078(6) Uani 1 1 d . . . . .
H124 H 0.4544 0.8359 0.5494 0.117 Uiso 1 1 calc R U . . .
H125 H 0.4361 0.7993 0.4914 0.117 Uiso 1 1 calc R U . . .
H126 H 0.4506 0.8517 0.4724 0.117 Uiso 1 1 calc R U . . .
C108 C 0.3016(15) 0.7331(7) -0.1727(9) 0.095(8) Uani 1 1 d . . . . .
H152 H 0.3491 0.7210 -0.1926 0.142 Uiso 1 1 calc R U . . .
H153 H 0.2633 0.7085 -0.1686 0.142 Uiso 1 1 calc R U . . .
H154 H 0.2796 0.7573 -0.2016 0.142 Uiso 1 1 calc R U . . .
C109 C 0.3560(12) 0.7732(6) 0.6397(8) 0.069(5) Uani 1 1 d . . . . .
H127 H 0.4068 0.7884 0.6449 0.103 Uiso 1 1 calc R U . . .
H128 H 0.3162 0.7957 0.6260 0.103 Uiso 1 1 calc R U . . .
H129 H 0.3421 0.7594 0.6826 0.103 Uiso 1 1 calc R U . . .
C110 C -0.3441(12) 0.6262(8) 0.6521(9) 0.088(7) Uani 1 1 d . . . . .
H74 H -0.3943 0.6108 0.6582 0.132 Uiso 1 1 calc R U . . .
H75 H -0.3036 0.6033 0.6443 0.132 Uiso 1 1 calc R U . . .
H76 H -0.3302 0.6438 0.6926 0.132 Uiso 1 1 calc R U . . .
C111 C 0.3138(12) 0.9414(8) 0.0400(10) 0.082(6) Uani 1 1 d . . . . .
H130 H 0.3627 0.9452 0.0162 0.123 Uiso 1 1 calc R U . . .
H131 H 0.2747 0.9268 0.0101 0.123 Uiso 1 1 calc R U . . .
H132 H 0.2946 0.9714 0.0541 0.123 Uiso 1 1 calc R U . . .
C112 C -0.2382(7) 0.8247(4) 0.0048(7) 0.033(3) Uani 1 1 d . . . . .
H77 H -0.2190 0.8560 -0.0069 0.040 Uiso 1 1 calc R U . . .
N1 N 0.5150(11) 0.3559(7) 0.2827(10) 0.095(5) Uiso 1 1 d . . . . .
C113 C 0.5163(12) 0.3375(7) 0.2331(10) 0.075(5) Uiso 1 1 d . . . . .
C114 C 0.5210(15) 0.3121(9) 0.1696(12) 0.100(7) Uiso 1 1 d . . . . .
N2 N 0.1319(15) 0.4945(9) 0.8852(12) 0.126(7) Uiso 1 1 d . . . . .
C115 C 0.0832(17) 0.4799(9) 0.8483(14) 0.109(8) Uiso 1 1 d . . . . .
C116 C 0.0317(15) 0.4625(9) 0.7951(12) 0.103(7) Uiso 1 1 d . . . . .
N3 N 0.4654(11) 0.0390(6) 0.2803(9) 0.090(5) Uiso 1 1 d . . . . .
N4 N 0.1394(14) 0.0067(9) 0.1070(12) 0.128(7) Uiso 1 1 d . . . . .
C117 C 0.0923(14) 0.0405(9) 0.1104(12) 0.096(7) Uiso 1 1 d . . . . .
C118 C -0.004(2) 0.4426(12) 0.9936(17) 0.138(10) Uiso 1 1 d . . . . .
C119 C 0.791(2) 0.3719(12) 0.2916(18) 0.140(10) Uiso 1 1 d . . . . .
N5 N 0.835(2) 0.3806(14) 0.3459(19) 0.195(13) Uiso 1 1 d . . . . .
N6 N 0.1161(18) 0.4096(10) 1.0611(14) 0.149(9) Uiso 1 1 d . . . . .
C120 C 0.0621(19) 0.4248(11) 1.0275(16) 0.129(9) Uiso 1 1 d . . . . .
C121 C 0.0365(17) 0.0760(10) 0.1072(13) 0.113(8) Uiso 1 1 d . . . . .
C122 C 0.737(3) 0.3663(17) 0.245(2) 0.194(16) Uiso 1 1 d . . . . .
N7 N 0.5146(14) 0.1957(10) 0.2569(12) 0.135(8) Uiso 1 1 d . . . . .
O85 O 0.1290(16) 0.0790(9) 0.3316(14) 0.172(9) Uiso 1 1 d D . . . .
O86 O 0.1573(15) -0.0144(9) 0.2994(12) 0.162(8) Uiso 1 1 d . . . . .
C123 C 0.1267(19) 0.0012(10) 0.3624(15) 0.134(10) Uiso 1 1 d D . . . .
H158 H 0.1709 0.0073 0.3942 0.160 Uiso 1 1 calc R U . . .
H159 H 0.0948 -0.0235 0.3816 0.160 Uiso 1 1 calc R U . . .
C124 C 0.159(2) 0.0666(13) 0.2719(18) 0.155(12) Uiso 1 1 d . . . . .
H160 H 0.1918 0.0917 0.2549 0.185 Uiso 1 1 calc R U . . .
H161 H 0.1160 0.0611 0.2386 0.185 Uiso 1 1 calc R U . . .
C125 C 0.4543(13) 0.0263(8) 0.2302(12) 0.088(6) Uiso 1 1 d . . . . .
C126 C 0.2068(18) 0.0249(10) 0.2791(15) 0.127(9) Uiso 1 1 d . . . . .
H162 H 0.2489 0.0299 0.3135 0.152 Uiso 1 1 calc R U . . .
H163 H 0.2314 0.0179 0.2359 0.152 Uiso 1 1 calc R U . . .
C127 C 0.4394(15) 0.0039(9) 0.1616(12) 0.107(7) Uiso 1 1 d . . . . .
O87 O 0.8029(15) 0.1392(9) 0.3032(12) 0.167(8) Uiso 1 1 d D U . . .
N8 N 0.1427(15) 0.4927(9) 0.6285(13) 0.132(8) Uiso 1 1 d . . . . .
N9 N 0.8712(17) 0.4017(10) 0.1040(15) 0.146(9) Uiso 1 1 d . . . . .
N10 N 0.3411(18) 0.2658(11) 0.2543(14) 0.157(10) Uiso 1 1 d . . . . .
C128 C 0.077(2) 0.1945(17) 0.320(2) 0.184(14) Uiso 1 1 d . . . . .
O88 O 0.9237(19) 0.0877(12) 0.2391(15) 0.200(11) Uiso 1 1 d . U . . .
C129 C 0.122(2) 0.1878(15) 0.251(2) 0.164(12) Uiso 1 1 d . . . . .
C130 C 0.977(2) 0.4184(13) 0.1931(18) 0.155(12) Uiso 1 1 d . . . . .
C131 C 0.820(2) 0.0841(13) 0.3030(19) 0.168(13) Uiso 1 1 d . U . . .
H169 H 0.8645 0.0774 0.3346 0.201 Uiso 1 1 calc R U . . .
H170 H 0.7738 0.0677 0.3191 0.201 Uiso 1 1 calc R U . . .
C132 C 0.613(2) 0.1263(14) 0.2559(18) 0.159(12) Uiso 1 1 d . . . . .
C133 C 0.261(3) 0.2757(16) 0.263(2) 0.185(15) Uiso 1 1 d . . . . .
N11 N 0.174(2) 0.1827(15) 0.210(2) 0.213(15) Uiso 1 1 d . . . . .
C134 C 0.5594(18) 0.1634(11) 0.2617(14) 0.120(9) Uiso 1 1 d . . . . .
C135 C 0.197(2) 0.2912(15) 0.2891(19) 0.166(13) Uiso 1 1 d . . . . .
C136 C 0.105(2) 0.4777(13) 0.5824(18) 0.149(11) Uiso 1 1 d . . . . .
C137 C 0.903(3) 0.1387(14) 0.2257(19) 0.176(14) Uiso 1 1 d D U . . .
H171 H 0.9492 0.1549 0.2083 0.211 Uiso 1 1 calc R U . . .
H172 H 0.8601 0.1409 0.1915 0.211 Uiso 1 1 calc R U . . .
C138 C 0.840(3) 0.0661(17) 0.232(2) 0.194(16) Uiso 1 1 d . U . . .
H173 H 0.8073 0.0797 0.1952 0.232 Uiso 1 1 calc R U . . .
H174 H 0.8404 0.0323 0.2285 0.232 Uiso 1 1 calc R U . . .
C139 C 0.906(2) 0.4058(12) 0.1515(19) 0.141(11) Uiso 1 1 d . . . . .
C140 C 0.055(3) 0.4520(16) 0.514(2) 0.189(16) Uiso 1 1 d . . . . .
N12 N 0.1363(15) 0.3973(9) 0.3820(12) 0.125(7) Uiso 1 1 d . . . . .
C141 C 0.089(2) 0.3720(13) 0.3747(17) 0.143(11) Uiso 1 1 d . . . . .
O89 O 0.1330(14) 0.1967(10) 0.7504(12) 0.174(8) Uiso 1 1 d . . . . .
O90 O 0.8947(18) 0.1925(13) 0.7524(16) 0.220(11) Uiso 1 1 d . . . . .
C142 C 0.075(2) 0.0460(11) 0.356(2) 0.184(15) Uiso 1 1 d D . . . .
H164 H 0.0302 0.0416 0.3236 0.221 Uiso 1 1 calc R U . . .
H165 H 0.0543 0.0552 0.4000 0.221 Uiso 1 1 calc R U . . .
C147 C 0.033(2) 0.2997(11) 0.1321(16) 0.058(8) Uiso 0.5 1 d . U P . .
C144 C 0.878(2) 0.1611(16) 0.291(2) 0.211(17) Uiso 1 1 d D U . . .
H175 H 0.9165 0.1549 0.3281 0.253 Uiso 1 1 calc R U . . .
H176 H 0.8722 0.1945 0.2855 0.253 Uiso 1 1 calc R U . . .
O92 O -0.095(5) 0.420(3) 0.494(4) 0.54(5) Uiso 1 1 d . . . . .
C146 C 0.020(3) 0.331(2) 0.363(3) 0.23(2) Uiso 1 1 d . . . . .
C148 C -0.024(4) 0.283(2) 0.167(3) 0.120(17) Uiso 0.5 1 d D U P . .
N13 N -0.070(4) 0.261(3) 0.192(4) 0.20(3) Uiso 0.5 1 d D U P . .


_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
O1 C3 1.429(16) . ?
O1 C63 1.450(15) . ?
O2 C55 1.436(16) . ?
O2 C34 1.470(16) . ?
O3 C1 1.391(15) . ?
O3 C53 1.471(16) . ?
O4 C19 1.461(15) . ?
O4 C9 1.463(15) . ?
O5 C37 1.422(15) . ?
O5 C73 1.434(14) . ?
O6 C23 1.397(15) . ?
O6 C27 1.478(16) . ?
O7 C30 1.364(15) . ?
O7 C62 1.457(16) . ?
O8 C32 1.245(16) . ?
O9 C16 1.435(14) . ?
O9 C112 1.436(15) . ?
O10 C18 1.366(16) . ?
O10 C2 1.414(15) . ?
O11 C6 1.399(14) . ?
O11 C58 1.428(15) . ?
O12 C57 1.413(15) . ?
O12 C8 1.426(15) . ?
O13 C92 1.400(17) . ?
O13 C11 1.430(16) . ?
O14 C54 1.421(16) . ?
O14 C74 1.428(16) . ?
O15 C58 1.403(16) . ?
O15 C29 1.448(16) . ?
O16 C17 1.443(15) . ?
O16 C70 1.459(15) . ?
O17 C57 1.414(15) . ?
O17 C33 1.434(15) . ?
O18 C78 1.448(16) . ?
O18 C13 1.462(14) . ?
O19 C78 1.405(17) . ?
O19 C41 1.473(15) . ?
O20 C112 1.379(15) . ?
O20 C21 1.431(15) . ?
O21 C55 1.409(15) . ?
O21 C5 1.419(15) . ?
O22 C100 1.409(19) . ?
O22 C46 1.416(16) . ?
O23 C43 1.429(16) . ?
O23 C38 1.437(15) . ?
O24 C104 1.379(18) . ?
O24 C25 1.422(15) . ?
O25 C86 1.394(17) . ?
O25 C22 1.426(15) . ?
O26 C23 1.443(15) . ?
O26 C24 1.461(14) . ?
O27 C18 1.442(17) . ?
O27 C26 1.457(15) . ?
O28 C28 1.407(15) . ?
O28 C94 1.418(18) . ?
O29 C99 1.395(18) . ?
O29 C77 1.425(16) . ?
O30 C70 1.386(15) . ?
O30 C12 1.434(15) . ?
O31 C3 1.404(16) . ?
O31 C49 1.426(16) . ?
O32 C31 1.385(16) . ?
O32 C98 1.403(19) . ?
O33 C7 1.415(15) . ?
O33 C30 1.428(16) . ?
O34 C45 1.415(16) . ?
O34 C106 1.453(18) . ?
O35 C64 1.258(17) . ?
O36 C53 1.365(15) . ?
O36 C10 1.476(16) . ?
O37 C85 1.396(16) . ?
O37 C44 1.434(16) . ?
O38 C65 1.259(16) . ?
O39 C73 1.438(15) . ?
O39 C14 1.462(15) . ?
O40 C93 1.439(18) . ?
O40 C42 1.454(15) . ?
O41 C52 1.220(15) . ?
O42 C51 1.243(15) . ?
O43 C39 1.400(17) . ?
O43 C105 1.43(2) . ?
O44 C43 1.391(16) . ?
O44 C4 1.418(15) . ?
O45 C111 1.36(2) . ?
O45 C72 1.410(16) . ?
O46 C61 1.298(16) . ?
O47 C88 1.396(18) . ?
O47 C68 1.449(16) . ?
O48 C15 1.423(16) . ?
O48 C90 1.428(19) . ?
O49 C9 1.380(15) . ?
O49 C20 1.464(15) . ?
O50 C81 1.400(17) . ?
O50 C102 1.440(18) . ?
O51 C69 1.234(16) . ?
O52 C107 1.38(2) . ?
O52 C36 1.418(16) . ?
O53 C83 1.383(16) . ?
O53 C96 1.416(18) . ?
O54 C47 1.388(16) . ?
O54 C89 1.400(18) . ?
O55 C87 1.401(17) . ?
O55 C35 1.439(15) . ?
O56 C67 1.410(16) . ?
O56 C103 1.43(2) . ?
O57 C60 1.307(17) . ?
O58 C108 1.40(2) . ?
O58 C71 1.421(17) . ?
O59 C52 1.282(15) . ?
O60 C97 1.404(19) . ?
O60 C76 1.432(16) . ?
O61 C82 1.399(17) . ?
O61 C95 1.42(2) . ?
O62 C101 1.376(18) . ?
O62 C59 1.389(17) . ?
O63 C48 1.316(17) . ?
O64 C32 1.262(15) . ?
O65 C48 1.229(17) . ?
O66 C84 1.223(15) . ?
O67 C75 1.222(15) . ?
O68 C66 1.420(18) . ?
O68 C91 1.51(2) . ?
O69 C110 1.38(2) . ?
O69 C79 1.388(16) . ?
O70 C69 1.283(16) . ?
O71 C109 1.378(19) . ?
O71 C80 1.445(16) . ?
O72 C61 1.244(16) . ?
O73 C50 1.276(16) . ?
O74 C40 1.232(17) . ?
O75 C51 1.269(15) . ?
O76 C65 1.273(16) . ?
O77 C56 1.239(15) . ?
O78 C40 1.283(18) . ?
O79 C56 1.284(15) . ?
O80 C64 1.284(16) . ?
O81 C75 1.297(16) . ?
C1 C40 1.52(2) . ?
C1 C5 1.569(18) . ?
C1 H78 1.0000 . ?
C2 C46 1.512(18) . ?
C2 C63 1.514(18) . ?
C2 H1 1.0000 . ?
C3 C45 1.526(19) . ?
C3 H2 1.0000 . ?
C4 C67 1.522(18) . ?
C4 C27 1.524(17) . ?
C4 H100 1.0000 . ?
C5 C11 1.529(19) . ?
C5 H79 1.0000 . ?
O82 C50 1.264(16) . ?
C6 C61 1.484(18) . ?
C6 C8 1.546(17) . ?
C6 H3 1.0000 . ?
C7 C64 1.501(19) . ?
C7 C49 1.548(18) . ?
C7 H4 1.0000 . ?
O83 C60 1.221(16) . ?
C8 C25 1.503(17) . ?
C8 H5 1.0000 . ?
C9 C54 1.533(18) . ?
C9 H133 1.0000 . ?
C10 C39 1.49(2) . ?
C10 C17 1.524(19) . ?
C10 H101 1.0000 . ?
C11 C35 1.48(2) . ?
C11 H80 1.0000 . ?
C12 C36 1.50(2) . ?
C12 C38 1.550(19) . ?
C12 H102 1.0000 . ?
C13 C69 1.488(19) . ?
C13 C29 1.503(18) . ?
C13 H6 1.0000 . ?
C14 C24 1.512(19) . ?
C14 C48 1.52(2) . ?
C14 H134 1.0000 . ?
O84 C84 1.288(16) . ?
C15 C66 1.527(19) . ?
C15 C41 1.54(2) . ?
C15 H7 1.0000 . ?
C16 C32 1.510(19) . ?
C16 C62 1.551(19) . ?
C16 H8 1.0000 . ?
C17 C60 1.528(19) . ?
C17 H103 1.0000 . ?
C18 C66 1.54(2) . ?
C18 H9 1.0000 . ?
C19 C50 1.523(18) . ?
C19 C37 1.537(18) . ?
C19 H135 1.0000 . ?
C20 C34 1.501(18) . ?
C20 C77 1.524(19) . ?
C20 H81 1.0000 . ?
C21 C42 1.519(18) . ?
C21 C33 1.537(18) . ?
C21 H10 1.0000 . ?
C22 C54 1.495(19) . ?
C22 C37 1.511(18) . ?
C22 H136 1.0000 . ?
C23 C72 1.527(19) . ?
C23 H104 1.0000 . ?
C24 C68 1.461(18) . ?
C24 H137 1.0000 . ?
C25 C44 1.502(19) . ?
C25 H11 1.0000 . ?
C26 C84 1.48(2) . ?
C26 C41 1.517(19) . ?
C26 H12 1.0000 . ?
C27 C51 1.496(18) . ?
C27 H105 1.0000 . ?
C28 C62 1.525(18) . ?
C28 C83 1.559(19) . ?
C28 H13 1.0000 . ?
C29 C31 1.535(19) . ?
C29 H14 1.0000 . ?
C30 C81 1.560(19) . ?
C30 H15 1.0000 . ?
C31 C79 1.532(19) . ?
C31 H16 1.0000 . ?
C33 C52 1.490(19) . ?
C33 H17 1.0000 . ?
C34 C56 1.503(19) . ?
C34 H82 1.0000 . ?
C35 C53 1.550(18) . ?
C35 H83 1.0000 . ?
C36 C59 1.535(19) . ?
C36 H106 1.0000 . ?
C37 H138 1.0000 . ?
C38 C65 1.502(19) . ?
C38 H107 1.0000 . ?
C39 C80 1.509(19) . ?
C39 H108 1.0000 . ?
C41 H18 1.0000 . ?
C42 C76 1.554(19) . ?
C42 H19 1.0000 . ?
C43 C59 1.561(19) . ?
C43 H109 1.0000 . ?
C44 C58 1.53(2) . ?
C44 H20 1.0000 . ?
C45 C46 1.520(19) . ?
C45 H21 1.0000 . ?
C46 H22 1.0000 . ?
C47 C81 1.520(19) . ?
C47 C49 1.529(19) . ?
C47 H23 1.0000 . ?
C49 H24 1.0000 . ?
C53 H84 1.0000 . ?
C54 H139 1.0000 . ?
C55 C82 1.511(19) . ?
C55 H85 1.0000 . ?
C57 C76 1.489(19) . ?
C57 H25 1.0000 . ?
C58 H26 1.0000 . ?
C59 H110 1.0000 . ?
C62 H27 1.0000 . ?
C63 C75 1.480(19) . ?
C63 H28 1.0000 . ?
C66 H29 1.0000 . ?
C67 C72 1.504(19) . ?
C67 H111 1.0000 . ?
C68 C71 1.56(2) . ?
C68 H140 1.0000 . ?
C70 C80 1.503(18) . ?
C70 H112 1.0000 . ?
C71 C73 1.51(2) . ?
C71 H141 1.0000 . ?
C72 H113 1.0000 . ?
C73 H142 1.0000 . ?
C74 H143 0.9800 . ?
C74 H144 0.9800 . ?
C74 H145 0.9800 . ?
C76 H30 1.0000 . ?
C77 C82 1.519(19) . ?
C77 H86 1.0000 . ?
C78 C79 1.52(2) . ?
C78 H31 1.0000 . ?
C79 H32 1.0000 . ?
C80 H114 1.0000 . ?
C81 H33 1.0000 . ?
C82 H87 1.0000 . ?
C83 C112 1.531(19) . ?
C83 H34 1.0000 . ?
C85 H35 0.9800 . ?
C85 H36 0.9800 . ?
C85 H37 0.9800 . ?
C86 H146 0.9800 . ?
C86 H147 0.9800 . ?
C86 H148 0.9800 . ?
C87 H88 0.9800 . ?
C87 H89 0.9800 . ?
C87 H90 0.9800 . ?
C88 H149 0.9800 . ?
C88 H150 0.9800 . ?
C88 H151 0.9800 . ?
C89 H38 0.9800 . ?
C89 H39 0.9800 . ?
C89 H40 0.9800 . ?
C90 H41 0.9800 . ?
C90 H42 0.9800 . ?
C90 H43 0.9800 . ?
C91 H44 0.9800 . ?
C91 H45 0.9800 . ?
C91 H46 0.9800 . ?
C92 H166 0.9800 . ?
C92 H167 0.9800 . ?
C92 H168 0.9800 . ?
C93 H47 0.9800 . ?
C93 H48 0.9800 . ?
C93 H49 0.9800 . ?
C94 H50 0.9800 . ?
C94 H51 0.9800 . ?
C94 H52 0.9800 . ?
C95 H94 0.9800 . ?
C95 H95 0.9800 . ?
C95 H96 0.9800 . ?
C96 H53 0.9800 . ?
C96 H54 0.9800 . ?
C96 H55 0.9800 . ?
C97 H56 0.9800 . ?
C97 H57 0.9800 . ?
C97 H58 0.9800 . ?
C98 H59 0.9800 . ?
C98 H60 0.9800 . ?
C98 H61 0.9800 . ?
C99 H97 0.9800 . ?
C99 H98 0.9800 . ?
C99 H99 0.9800 . ?
C100 H62 0.9800 . ?
C100 H63 0.9800 . ?
C100 H64 0.9800 . ?
C101 H115 0.9800 . ?
C101 H116 0.9800 . ?
C101 H117 0.9800 . ?
C102 H65 0.9800 . ?
C102 H66 0.9800 . ?
C102 H67 0.9800 . ?
C103 H118 0.9800 . ?
C103 H119 0.9800 . ?
C103 H120 0.9800 . ?
C104 H68 0.9800 . ?
C104 H69 0.9800 . ?
C104 H70 0.9800 . ?
C105 H121 0.9800 . ?
C105 H122 0.9800 . ?
C105 H123 0.9800 . ?
C106 H71 0.9800 . ?
C106 H72 0.9800 . ?
C106 H73 0.9800 . ?
C107 H124 0.9800 . ?
C107 H125 0.9800 . ?
C107 H126 0.9800 . ?
C108 H152 0.9800 . ?
C108 H153 0.9800 . ?
C108 H154 0.9800 . ?
C109 H127 0.9800 . ?
C109 H128 0.9800 . ?
C109 H129 0.9800 . ?
C110 H74 0.9800 . ?
C110 H75 0.9800 . ?
C110 H76 0.9800 . ?
C111 H130 0.9800 . ?
C111 H131 0.9800 . ?
C111 H132 0.9800 . ?
C112 H77 1.0000 . ?
N1 C113 1.13(2) . ?
C113 C114 1.47(3) . ?
N2 C115 1.17(3) . ?
C115 C116 1.45(4) . ?
N3 C125 1.08(2) . ?
N4 C117 1.28(3) . ?
C117 C121 1.41(3) . ?
C118 C120 1.40(5) . ?
C119 C122 1.30(5) . ?
C119 N5 1.33(4) . ?
N6 C120 1.21(4) . ?
N7 C134 1.22(3) . ?
O85 C124 1.36(4) . ?
O85 C142 1.43(3) . ?
O86 C123 1.45(3) . ?
O86 C126 1.49(4) . ?
C123 C142 1.59(3) . ?
C123 H158 0.9900 . ?
C123 H159 0.9900 . ?
C124 C126 1.47(4) . ?
C124 H160 0.9900 . ?
C124 H161 0.9900 . ?
C125 C127 1.53(3) . ?
C126 H162 0.9900 . ?
C126 H163 0.9900 . ?
O87 C144 1.47(3) . ?
O87 C131 1.64(4) . ?
N8 C136 1.19(4) . ?
N9 C139 1.11(4) . ?
N10 C133 1.42(5) . ?
C128 C129 1.61(5) . ?
O88 C137 1.55(5) . ?
O88 C138 1.57(5) . ?
C129 N11 1.23(4) . ?
C130 C139 1.50(5) . ?
C131 C138 1.56(5) . ?
C131 H169 0.9900 . ?
C131 H170 0.9900 . ?
C132 C134 1.43(4) . ?
C133 C135 1.31(5) . ?
C136 C140 1.76(6) . ?
C137 C144 1.53(3) . ?
C137 H171 0.9900 . ?
C137 H172 0.9900 . ?
C138 H173 0.9900 . ?
C138 H174 0.9900 . ?
N12 C141 1.11(4) . ?
C141 C146 1.71(6) . ?
C142 H164 0.9900 . ?
C142 H165 0.9900 . ?
C147 C148 1.31(6) . ?
C144 H175 0.9900 . ?
C144 H176 0.9900 . ?
C148 N13 1.15(3) . ?

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
C3 O1 C63 114.3(9) . . ?
C55 O2 C34 113.5(9) . . ?
C1 O3 C53 112.8(9) . . ?
C19 O4 C9 111.0(9) . . ?
C37 O5 C73 115.0(9) . . ?
C23 O6 C27 114.6(9) . . ?
C30 O7 C62 116.4(9) . . ?
C16 O9 C112 113.0(9) . . ?
C18 O10 C2 118.0(10) . . ?
C6 O11 C58 114.5(10) . . ?
C57 O12 C8 117.7(9) . . ?
C92 O13 C11 115.9(11) . . ?
C54 O14 C74 113.9(10) . . ?
C58 O15 C29 116.1(9) . . ?
C17 O16 C70 110.1(9) . . ?
C57 O17 C33 112.8(10) . . ?
C78 O18 C13 113.3(9) . . ?
C78 O19 C41 116.0(10) . . ?
C112 O20 C21 116.8(9) . . ?
C55 O21 C5 117.2(9) . . ?
C100 O22 C46 113.2(11) . . ?
C43 O23 C38 112.3(10) . . ?
C104 O24 C25 114.0(12) . . ?
C86 O25 C22 116.3(11) . . ?
C23 O26 C24 115.1(9) . . ?
C18 O27 C26 112.3(10) . . ?
C28 O28 C94 115.5(11) . . ?
C99 O29 C77 113.5(11) . . ?
C70 O30 C12 117.8(10) . . ?
C3 O31 C49 116.6(9) . . ?
C31 O32 C98 116.7(12) . . ?
C7 O33 C30 114.0(9) . . ?
C45 O34 C106 111.9(10) . . ?
C53 O36 C10 115.9(10) . . ?
C85 O37 C44 113.0(10) . . ?
C73 O39 C14 112.6(9) . . ?
C93 O40 C42 112.4(10) . . ?
C39 O43 C105 116.4(13) . . ?
C43 O44 C4 115.0(10) . . ?
C111 O45 C72 116.2(12) . . ?
C88 O47 C68 114.6(10) . . ?
C15 O48 C90 112.7(11) . . ?
C9 O49 C20 117.0(9) . . ?
C81 O50 C102 112.6(11) . . ?
C107 O52 C36 116.4(13) . . ?
C83 O53 C96 111.8(11) . . ?
C47 O54 C89 118.1(11) . . ?
C87 O55 C35 112.9(11) . . ?
C67 O56 C103 114.2(12) . . ?
C108 O58 C71 111.1(14) . . ?
C97 O60 C76 111.4(11) . . ?
C82 O61 C95 113.4(14) . . ?
C101 O62 C59 117.0(13) . . ?
C66 O68 C91 110.9(12) . . ?
C110 O69 C79 113.5(13) . . ?
C109 O71 C80 114.2(12) . . ?
O3 C1 C40 106.1(10) . . ?
O3 C1 C5 110.7(10) . . ?
C40 C1 C5 111.2(11) . . ?
O3 C1 H78 109.6 . . ?
C40 C1 H78 109.6 . . ?
C5 C1 H78 109.6 . . ?
O10 C2 C46 110.4(10) . . ?
O10 C2 C63 111.0(10) . . ?
C46 C2 C63 111.1(10) . . ?
O10 C2 H1 108.1 . . ?
C46 C2 H1 108.1 . . ?
C63 C2 H1 108.1 . . ?
O31 C3 O1 111.6(10) . . ?
O31 C3 C45 110.9(10) . . ?
O1 C3 C45 110.0(10) . . ?
O31 C3 H2 108.1 . . ?
O1 C3 H2 108.1 . . ?
C45 C3 H2 108.1 . . ?
O44 C4 C67 109.0(10) . . ?
O44 C4 C27 109.8(10) . . ?
C67 C4 C27 110.3(10) . . ?
O44 C4 H100 109.2 . . ?
C67 C4 H100 109.2 . . ?
C27 C4 H100 109.2 . . ?
O21 C5 C11 109.9(10) . . ?
O21 C5 C1 111.1(10) . . ?
C11 C5 C1 107.3(10) . . ?
O21 C5 H79 109.5 . . ?
C11 C5 H79 109.5 . . ?
C1 C5 H79 109.5 . . ?
O11 C6 C61 107.0(10) . . ?
O11 C6 C8 111.3(9) . . ?
C61 C6 C8 113.6(10) . . ?
O11 C6 H3 108.3 . . ?
C61 C6 H3 108.3 . . ?
C8 C6 H3 108.3 . . ?
O33 C7 C64 105.9(10) . . ?
O33 C7 C49 110.8(10) . . ?
C64 C7 C49 110.9(10) . . ?
O33 C7 H4 109.7 . . ?
C64 C7 H4 109.7 . . ?
C49 C7 H4 109.7 . . ?
O12 C8 C25 109.6(10) . . ?
O12 C8 C6 111.3(9) . . ?
C25 C8 C6 109.2(10) . . ?
O12 C8 H5 108.9 . . ?
C25 C8 H5 108.9 . . ?
C6 C8 H5 108.9 . . ?
O49 C9 O4 111.4(10) . . ?
O49 C9 C54 112.6(11) . . ?
O4 C9 C54 107.7(9) . . ?
O49 C9 H133 108.4 . . ?
O4 C9 H133 108.4 . . ?
C54 C9 H133 108.4 . . ?
O36 C10 C39 106.8(11) . . ?
O36 C10 C17 108.6(10) . . ?
C39 C10 C17 109.8(11) . . ?
O36 C10 H101 110.5 . . ?
C39 C10 H101 110.5 . . ?
C17 C10 H101 110.5 . . ?
O13 C11 C35 108.7(11) . . ?
O13 C11 C5 105.4(11) . . ?
C35 C11 C5 112.1(10) . . ?
O13 C11 H80 110.2 . . ?
C35 C11 H80 110.2 . . ?
C5 C11 H80 110.2 . . ?
O30 C12 C36 107.4(11) . . ?
O30 C12 C38 109.6(9) . . ?
C36 C12 C38 109.8(10) . . ?
O30 C12 H102 110.0 . . ?
C36 C12 H102 110.0 . . ?
C38 C12 H102 110.0 . . ?
O18 C13 C69 102.6(10) . . ?
O18 C13 C29 109.0(10) . . ?
C69 C13 C29 113.0(11) . . ?
O18 C13 H6 110.6 . . ?
C69 C13 H6 110.6 . . ?
C29 C13 H6 110.6 . . ?
O39 C14 C24 110.5(10) . . ?
O39 C14 C48 102.2(10) . . ?
C24 C14 C48 115.6(11) . . ?
O39 C14 H134 109.4 . . ?
C24 C14 H134 109.4 . . ?
C48 C14 H134 109.4 . . ?
O48 C15 C66 109.8(11) . . ?
O48 C15 C41 105.5(10) . . ?
C66 C15 C41 109.1(11) . . ?
O48 C15 H7 110.8 . . ?
C66 C15 H7 110.8 . . ?
C41 C15 H7 110.8 . . ?
O9 C16 C32 104.6(9) . . ?
O9 C16 C62 109.4(10) . . ?
C32 C16 C62 110.9(10) . . ?
O9 C16 H8 110.6 . . ?
C32 C16 H8 110.6 . . ?
C62 C16 H8 110.6 . . ?
O16 C17 C10 109.0(10) . . ?
O16 C17 C60 102.1(9) . . ?
C10 C17 C60 113.7(11) . . ?
O16 C17 H103 110.6 . . ?
C10 C17 H103 110.6 . . ?
C60 C17 H103 110.6 . . ?
O10 C18 O27 113.8(11) . . ?
O10 C18 C66 111.9(12) . . ?
O27 C18 C66 108.5(10) . . ?
O10 C18 H9 107.5 . . ?
O27 C18 H9 107.5 . . ?
C66 C18 H9 107.5 . . ?
O4 C19 C50 102.5(9) . . ?
O4 C19 C37 108.8(9) . . ?
C50 C19 C37 112.6(10) . . ?
O4 C19 H135 110.9 . . ?
C50 C19 H135 110.9 . . ?
C37 C19 H135 110.9 . . ?
O49 C20 C34 107.6(10) . . ?
O49 C20 C77 108.1(10) . . ?
C34 C20 C77 110.7(12) . . ?
O49 C20 H81 110.1 . . ?
C34 C20 H81 110.1 . . ?
C77 C20 H81 110.1 . . ?
O20 C21 C42 108.2(10) . . ?
O20 C21 C33 110.4(10) . . ?
C42 C21 C33 108.0(10) . . ?
O20 C21 H10 110.1 . . ?
C42 C21 H10 110.1 . . ?
C33 C21 H10 110.1 . . ?
O25 C22 C54 108.2(10) . . ?
O25 C22 C37 108.5(10) . . ?
C54 C22 C37 112.8(11) . . ?
O25 C22 H136 109.1 . . ?
C54 C22 H136 109.1 . . ?
C37 C22 H136 109.1 . . ?
O6 C23 O26 111.7(9) . . ?
O6 C23 C72 110.9(10) . . ?
O26 C23 C72 105.9(10) . . ?
O6 C23 H104 109.5 . . ?
O26 C23 H104 109.5 . . ?
C72 C23 H104 109.5 . . ?
C68 C24 O26 107.9(10) . . ?
C68 C24 C14 108.8(10) . . ?
O26 C24 C14 109.2(9) . . ?
C68 C24 H137 110.3 . . ?
O26 C24 H137 110.3 . . ?
C14 C24 H137 110.3 . . ?
O24 C25 C44 109.4(9) . . ?
O24 C25 C8 105.7(9) . . ?
C44 C25 C8 111.1(11) . . ?
O24 C25 H11 110.2 . . ?
C44 C25 H11 110.2 . . ?
C8 C25 H11 110.2 . . ?
O27 C26 C84 102.8(10) . . ?
O27 C26 C41 108.0(10) . . ?
C84 C26 C41 112.7(11) . . ?
O27 C26 H12 111.0 . . ?
C84 C26 H12 111.0 . . ?
C41 C26 H12 111.0 . . ?
O6 C27 C51 102.9(9) . . ?
O6 C27 C4 110.3(10) . . ?
C51 C27 C4 113.1(10) . . ?
O6 C27 H105 110.1 . . ?
C51 C27 H105 110.1 . . ?
C4 C27 H105 110.1 . . ?
O28 C28 C62 109.7(10) . . ?
O28 C28 C83 109.0(9) . . ?
C62 C28 C83 109.8(10) . . ?
O28 C28 H13 109.4 . . ?
C62 C28 H13 109.4 . . ?
C83 C28 H13 109.4 . . ?
O15 C29 C13 109.2(10) . . ?
O15 C29 C31 107.2(10) . . ?
C13 C29 C31 111.5(11) . . ?
O15 C29 H14 109.7 . . ?
C13 C29 H14 109.7 . . ?
C31 C29 H14 109.7 . . ?
O7 C30 O33 112.2(9) . . ?
O7 C30 C81 110.9(11) . . ?
O33 C30 C81 109.3(10) . . ?
O7 C30 H15 108.1 . . ?
O33 C30 H15 108.1 . . ?
C81 C30 H15 108.1 . . ?
O32 C31 C79 109.2(10) . . ?
O32 C31 C29 109.2(11) . . ?
C79 C31 C29 109.7(11) . . ?
O32 C31 H16 109.6 . . ?
C79 C31 H16 109.6 . . ?
C29 C31 H16 109.6 . . ?
O8 C32 O64 126.5(13) . . ?
O8 C32 C16 117.2(11) . . ?
O64 C32 C16 116.3(12) . . ?
O17 C33 C52 103.5(10) . . ?
O17 C33 C21 110.5(10) . . ?
C52 C33 C21 111.4(10) . . ?
O17 C33 H17 110.4 . . ?
C52 C33 H17 110.4 . . ?
C21 C33 H17 110.4 . . ?
O2 C34 C20 107.1(10) . . ?
O2 C34 C56 102.3(9) . . ?
C20 C34 C56 113.6(12) . . ?
O2 C34 H82 111.1 . . ?
C20 C34 H82 111.1 . . ?
C56 C34 H82 111.1 . . ?
O55 C35 C11 107.6(10) . . ?
O55 C35 C53 110.5(10) . . ?
C11 C35 C53 113.8(10) . . ?
O55 C35 H83 108.3 . . ?
C11 C35 H83 108.3 . . ?
C53 C35 H83 108.3 . . ?
O52 C36 C12 106.6(11) . . ?
O52 C36 C59 109.9(10) . . ?
C12 C36 C59 111.4(12) . . ?
O52 C36 H106 109.6 . . ?
C12 C36 H106 109.6 . . ?
C59 C36 H106 109.6 . . ?
O5 C37 C22 108.5(10) . . ?
O5 C37 C19 109.0(9) . . ?
C22 C37 C19 107.6(10) . . ?
O5 C37 H138 110.6 . . ?
C22 C37 H138 110.6 . . ?
C19 C37 H138 110.6 . . ?
O23 C38 C65 102.2(10) . . ?
O23 C38 C12 110.8(10) . . ?
C65 C38 C12 112.8(11) . . ?
O23 C38 H107 110.3 . . ?
C65 C38 H107 110.3 . . ?
C12 C38 H107 110.3 . . ?
O43 C39 C10 108.2(11) . . ?
O43 C39 C80 109.6(11) . . ?
C10 C39 C80 109.5(11) . . ?
O43 C39 H108 109.8 . . ?
C10 C39 H108 109.8 . . ?
C80 C39 H108 109.8 . . ?
O74 C40 O78 122.2(13) . . ?
O74 C40 C1 120.4(13) . . ?
O78 C40 C1 117.4(13) . . ?
O19 C41 C26 108.5(10) . . ?
O19 C41 C15 105.6(11) . . ?
C26 C41 C15 111.9(11) . . ?
O19 C41 H18 110.3 . . ?
C26 C41 H18 110.3 . . ?
C15 C41 H18 110.3 . . ?
O40 C42 C21 106.4(9) . . ?
O40 C42 C76 108.5(10) . . ?
C21 C42 C76 108.6(10) . . ?
O40 C42 H19 111.1 . . ?
C21 C42 H19 111.1 . . ?
C76 C42 H19 111.1 . . ?
O44 C43 O23 113.1(9) . . ?
O44 C43 C59 108.8(11) . . ?
O23 C43 C59 109.6(10) . . ?
O44 C43 H109 108.4 . . ?
O23 C43 H109 108.4 . . ?
C59 C43 H109 108.4 . . ?
O37 C44 C25 105.3(11) . . ?
O37 C44 C58 113.1(10) . . ?
C25 C44 C58 114.0(10) . . ?
O37 C44 H20 108.1 . . ?
C25 C44 H20 108.1 . . ?
C58 C44 H20 108.1 . . ?
O34 C45 C46 111.2(11) . . ?
O34 C45 C3 108.5(10) . . ?
C46 C45 C3 110.0(10) . . ?
O34 C45 H21 109.1 . . ?
C46 C45 H21 109.1 . . ?
C3 C45 H21 109.1 . . ?
O22 C46 C2 109.3(10) . . ?
O22 C46 C45 107.7(10) . . ?
C2 C46 C45 110.2(11) . . ?
O22 C46 H22 109.9 . . ?
C2 C46 H22 109.9 . . ?
C45 C46 H22 109.9 . . ?
O54 C47 C81 108.1(10) . . ?
O54 C47 C49 110.8(10) . . ?
C81 C47 C49 110.4(11) . . ?
O54 C47 H23 109.1 . . ?
C81 C47 H23 109.1 . . ?
C49 C47 H23 109.1 . . ?
O65 C48 O63 124.9(12) . . ?
O65 C48 C14 119.8(12) . . ?
O63 C48 C14 115.3(13) . . ?
O31 C49 C47 110.0(10) . . ?
O31 C49 C7 111.4(10) . . ?
C47 C49 C7 109.2(10) . . ?
O31 C49 H24 108.7 . . ?
C47 C49 H24 108.7 . . ?
C7 C49 H24 108.7 . . ?
O82 C50 O73 126.7(13) . . ?
O82 C50 C19 114.2(12) . . ?
O73 C50 C19 119.1(12) . . ?
O42 C51 O75 124.8(12) . . ?
O42 C51 C27 119.7(11) . . ?
O75 C51 C27 115.5(11) . . ?
O41 C52 O59 123.6(12) . . ?
O41 C52 C33 120.8(10) . . ?
O59 C52 C33 115.6(12) . . ?
O36 C53 O3 111.2(10) . . ?
O36 C53 C35 110.1(10) . . ?
O3 C53 C35 106.9(10) . . ?
O36 C53 H84 109.5 . . ?
O3 C53 H84 109.5 . . ?
C35 C53 H84 109.5 . . ?
O14 C54 C22 108.5(11) . . ?
O14 C54 C9 110.7(10) . . ?
C22 C54 C9 113.0(10) . . ?
O14 C54 H139 108.2 . . ?
C22 C54 H139 108.2 . . ?
C9 C54 H139 108.2 . . ?
O21 C55 O2 110.6(9) . . ?
O21 C55 C82 109.2(10) . . ?
O2 C55 C82 109.0(11) . . ?
O21 C55 H85 109.4 . . ?
O2 C55 H85 109.4 . . ?
C82 C55 H85 109.4 . . ?
O77 C56 O79 124.9(11) . . ?
O77 C56 C34 116.0(11) . . ?
O79 C56 C34 119.1(11) . . ?
O12 C57 O17 111.1(9) . . ?
O12 C57 C76 111.9(11) . . ?
O17 C57 C76 110.3(10) . . ?
O12 C57 H25 107.8 . . ?
O17 C57 H25 107.8 . . ?
C76 C57 H25 107.8 . . ?
O15 C58 O11 110.9(10) . . ?
O15 C58 C44 110.2(11) . . ?
O11 C58 C44 108.2(10) . . ?
O15 C58 H26 109.1 . . ?
O11 C58 H26 109.1 . . ?
C44 C58 H26 109.1 . . ?
O62 C59 C36 109.6(11) . . ?
O62 C59 C43 113.6(11) . . ?
C36 C59 C43 113.2(10) . . ?
O62 C59 H110 106.7 . . ?
C36 C59 H110 106.7 . . ?
C43 C59 H110 106.7 . . ?
O83 C60 O57 124.4(13) . . ?
O83 C60 C17 118.3(12) . . ?
O57 C60 C17 117.4(12) . . ?
O72 C61 O46 122.2(12) . . ?
O72 C61 C6 122.2(11) . . ?
O46 C61 C6 115.6(11) . . ?
O7 C62 C28 107.6(10) . . ?
O7 C62 C16 109.6(10) . . ?
C28 C62 C16 109.7(11) . . ?
O7 C62 H27 110.0 . . ?
C28 C62 H27 110.0 . . ?
C16 C62 H27 110.0 . . ?
O1 C63 C75 104.8(10) . . ?
O1 C63 C2 110.1(10) . . ?
C75 C63 C2 113.9(10) . . ?
O1 C63 H28 109.3 . . ?
C75 C63 H28 109.3 . . ?
C2 C63 H28 109.3 . . ?
O35 C64 O80 124.5(13) . . ?
O35 C64 C7 118.5(11) . . ?
O80 C64 C7 117.0(12) . . ?
O38 C65 O76 122.7(12) . . ?
O38 C65 C38 120.6(11) . . ?
O76 C65 C38 116.6(12) . . ?
O68 C66 C15 103.8(11) . . ?
O68 C66 C18 112.9(11) . . ?
C15 C66 C18 112.5(11) . . ?
O68 C66 H29 109.2 . . ?
C15 C66 H29 109.2 . . ?
C18 C66 H29 109.2 . . ?
O56 C67 C72 110.5(10) . . ?
O56 C67 C4 109.9(11) . . ?
C72 C67 C4 109.3(11) . . ?
O56 C67 H111 109.0 . . ?
C72 C67 H111 109.0 . . ?
C4 C67 H111 109.0 . . ?
O47 C68 C24 112.1(10) . . ?
O47 C68 C71 106.6(10) . . ?
C24 C68 C71 109.8(11) . . ?
O47 C68 H140 109.4 . . ?
C24 C68 H140 109.4 . . ?
C71 C68 H140 109.4 . . ?
O51 C69 O70 123.7(13) . . ?
O51 C69 C13 120.5(12) . . ?
O70 C69 C13 115.6(12) . . ?
O30 C70 O16 111.3(9) . . ?
O30 C70 C80 111.7(10) . . ?
O16 C70 C80 109.1(10) . . ?
O30 C70 H112 108.2 . . ?
O16 C70 H112 108.2 . . ?
C80 C70 H112 108.2 . . ?
O58 C71 C73 112.8(12) . . ?
O58 C71 C68 108.3(11) . . ?
C73 C71 C68 110.0(11) . . ?
O58 C71 H141 108.5 . . ?
C73 C71 H141 108.5 . . ?
C68 C71 H141 108.5 . . ?
O45 C72 C67 109.1(11) . . ?
O45 C72 C23 114.4(10) . . ?
C67 C72 C23 113.6(10) . . ?
O45 C72 H113 106.4 . . ?
C67 C72 H113 106.4 . . ?
C23 C72 H113 106.4 . . ?
O5 C73 O39 109.5(9) . . ?
O5 C73 C71 108.8(10) . . ?
O39 C73 C71 109.4(10) . . ?
O5 C73 H142 109.7 . . ?
O39 C73 H142 109.7 . . ?
C71 C73 H142 109.7 . . ?
O14 C74 H143 109.5 . . ?
O14 C74 H144 109.5 . . ?
H143 C74 H144 109.5 . . ?
O14 C74 H145 109.5 . . ?
H143 C74 H145 109.5 . . ?
H144 C74 H145 109.5 . . ?
O67 C75 O81 123.7(12) . . ?
O67 C75 C63 120.0(12) . . ?
O81 C75 C63 116.3(11) . . ?
O60 C76 C57 113.5(11) . . ?
O60 C76 C42 106.1(10) . . ?
C57 C76 C42 110.7(11) . . ?
O60 C76 H30 108.8 . . ?
C57 C76 H30 108.8 . . ?
C42 C76 H30 108.8 . . ?
O29 C77 C82 109.2(11) . . ?
O29 C77 C20 106.7(11) . . ?
C82 C77 C20 107.1(10) . . ?
O29 C77 H86 111.2 . . ?
C82 C77 H86 111.2 . . ?
C20 C77 H86 111.2 . . ?
O19 C78 O18 110.6(10) . . ?
O19 C78 C79 109.9(12) . . ?
O18 C78 C79 109.7(11) . . ?
O19 C78 H31 108.9 . . ?
O18 C78 H31 108.9 . . ?
C79 C78 H31 108.9 . . ?
O69 C79 C78 112.3(11) . . ?
O69 C79 C31 106.5(11) . . ?
C78 C79 C31 112.8(11) . . ?
O69 C79 H32 108.3 . . ?
C78 C79 H32 108.3 . . ?
C31 C79 H32 108.3 . . ?
O71 C80 C70 112.0(10) . . ?
O71 C80 C39 108.1(11) . . ?
C70 C80 C39 113.4(12) . . ?
O71 C80 H114 107.7 . . ?
C70 C80 H114 107.7 . . ?
C39 C80 H114 107.7 . . ?
O50 C81 C47 107.3(11) . . ?
O50 C81 C30 112.5(11) . . ?
C47 C81 C30 109.7(10) . . ?
O50 C81 H33 109.1 . . ?
C47 C81 H33 109.1 . . ?
C30 C81 H33 109.1 . . ?
O61 C82 C55 112.6(11) . . ?
O61 C82 C77 107.9(11) . . ?
C55 C82 C77 111.6(11) . . ?
O61 C82 H87 108.2 . . ?
C55 C82 H87 108.2 . . ?
C77 C82 H87 108.2 . . ?
O53 C83 C112 115.4(11) . . ?
O53 C83 C28 106.0(10) . . ?
C112 C83 C28 110.4(10) . . ?
O53 C83 H34 108.3 . . ?
C112 C83 H34 108.3 . . ?
C28 C83 H34 108.3 . . ?
O66 C84 O84 122.0(13) . . ?
O66 C84 C26 121.4(12) . . ?
O84 C84 C26 116.5(12) . . ?
O37 C85 H35 109.5 . . ?
O37 C85 H36 109.5 . . ?
H35 C85 H36 109.5 . . ?
O37 C85 H37 109.5 . . ?
H35 C85 H37 109.5 . . ?
H36 C85 H37 109.5 . . ?
O25 C86 H146 109.5 . . ?
O25 C86 H147 109.5 . . ?
H146 C86 H147 109.5 . . ?
O25 C86 H148 109.5 . . ?
H146 C86 H148 109.5 . . ?
H147 C86 H148 109.5 . . ?
O55 C87 H88 109.5 . . ?
O55 C87 H89 109.5 . . ?
H88 C87 H89 109.5 . . ?
O55 C87 H90 109.5 . . ?
H88 C87 H90 109.5 . . ?
H89 C87 H90 109.5 . . ?
O47 C88 H149 109.5 . . ?
O47 C88 H150 109.5 . . ?
H149 C88 H150 109.5 . . ?
O47 C88 H151 109.5 . . ?
H149 C88 H151 109.5 . . ?
H150 C88 H151 109.5 . . ?
O54 C89 H38 109.5 . . ?
O54 C89 H39 109.5 . . ?
H38 C89 H39 109.5 . . ?
O54 C89 H40 109.5 . . ?
H38 C89 H40 109.5 . . ?
H39 C89 H40 109.5 . . ?
O48 C90 H41 109.5 . . ?
O48 C90 H42 109.5 . . ?
H41 C90 H42 109.5 . . ?
O48 C90 H43 109.5 . . ?
H41 C90 H43 109.5 . . ?
H42 C90 H43 109.5 . . ?
O68 C91 H44 109.5 . . ?
O68 C91 H45 109.5 . . ?
H44 C91 H45 109.5 . . ?
O68 C91 H46 109.5 . . ?
H44 C91 H46 109.5 . . ?
H45 C91 H46 109.5 . . ?
O13 C92 H166 109.5 . . ?
O13 C92 H167 109.5 . . ?
H166 C92 H167 109.5 . . ?
O13 C92 H168 109.5 . . ?
H166 C92 H168 109.5 . . ?
H167 C92 H168 109.5 . . ?
O40 C93 H47 109.5 . . ?
O40 C93 H48 109.5 . . ?
H47 C93 H48 109.5 . . ?
O40 C93 H49 109.5 . . ?
H47 C93 H49 109.5 . . ?
H48 C93 H49 109.5 . . ?
O28 C94 H50 109.5 . . ?
O28 C94 H51 109.5 . . ?
H50 C94 H51 109.5 . . ?
O28 C94 H52 109.5 . . ?
H50 C94 H52 109.5 . . ?
H51 C94 H52 109.5 . . ?
O61 C95 H94 109.5 . . ?
O61 C95 H95 109.5 . . ?
H94 C95 H95 109.5 . . ?
O61 C95 H96 109.5 . . ?
H94 C95 H96 109.5 . . ?
H95 C95 H96 109.5 . . ?
O53 C96 H53 109.5 . . ?
O53 C96 H54 109.5 . . ?
H53 C96 H54 109.5 . . ?
O53 C96 H55 109.5 . . ?
H53 C96 H55 109.5 . . ?
H54 C96 H55 109.5 . . ?
O60 C97 H56 109.5 . . ?
O60 C97 H57 109.5 . . ?
H56 C97 H57 109.5 . . ?
O60 C97 H58 109.5 . . ?
H56 C97 H58 109.5 . . ?
H57 C97 H58 109.5 . . ?
O32 C98 H59 109.5 . . ?
O32 C98 H60 109.5 . . ?
H59 C98 H60 109.5 . . ?
O32 C98 H61 109.5 . . ?
H59 C98 H61 109.5 . . ?
H60 C98 H61 109.5 . . ?
O29 C99 H97 109.5 . . ?
O29 C99 H98 109.5 . . ?
H97 C99 H98 109.5 . . ?
O29 C99 H99 109.5 . . ?
H97 C99 H99 109.5 . . ?
H98 C99 H99 109.5 . . ?
O22 C100 H62 109.5 . . ?
O22 C100 H63 109.5 . . ?
H62 C100 H63 109.5 . . ?
O22 C100 H64 109.5 . . ?
H62 C100 H64 109.5 . . ?
H63 C100 H64 109.5 . . ?
O62 C101 H115 109.5 . . ?
O62 C101 H116 109.5 . . ?
H115 C101 H116 109.5 . . ?
O62 C101 H117 109.5 . . ?
H115 C101 H117 109.5 . . ?
H116 C101 H117 109.5 . . ?
O50 C102 H65 109.5 . . ?
O50 C102 H66 109.5 . . ?
H65 C102 H66 109.5 . . ?
O50 C102 H67 109.5 . . ?
H65 C102 H67 109.5 . . ?
H66 C102 H67 109.5 . . ?
O56 C103 H118 109.5 . . ?
O56 C103 H119 109.5 . . ?
H118 C103 H119 109.5 . . ?
O56 C103 H120 109.5 . . ?
H118 C103 H120 109.5 . . ?
H119 C103 H120 109.5 . . ?
O24 C104 H68 109.5 . . ?
O24 C104 H69 109.5 . . ?
H68 C104 H69 109.5 . . ?
O24 C104 H70 109.5 . . ?
H68 C104 H70 109.5 . . ?
H69 C104 H70 109.5 . . ?
O43 C105 H121 109.5 . . ?
O43 C105 H122 109.5 . . ?
H121 C105 H122 109.5 . . ?
O43 C105 H123 109.5 . . ?
H121 C105 H123 109.5 . . ?
H122 C105 H123 109.5 . . ?
O34 C106 H71 109.5 . . ?
O34 C106 H72 109.5 . . ?
H71 C106 H72 109.5 . . ?
O34 C106 H73 109.5 . . ?
H71 C106 H73 109.5 . . ?
H72 C106 H73 109.5 . . ?
O52 C107 H124 109.5 . . ?
O52 C107 H125 109.5 . . ?
H124 C107 H125 109.5 . . ?
O52 C107 H126 109.5 . . ?
H124 C107 H126 109.5 . . ?
H125 C107 H126 109.5 . . ?
O58 C108 H152 109.5 . . ?
O58 C108 H153 109.5 . . ?
H152 C108 H153 109.5 . . ?
O58 C108 H154 109.5 . . ?
H152 C108 H154 109.5 . . ?
H153 C108 H154 109.5 . . ?
O71 C109 H127 109.5 . . ?
O71 C109 H128 109.5 . . ?
H127 C109 H128 109.5 . . ?
O71 C109 H129 109.5 . . ?
H127 C109 H129 109.5 . . ?
H128 C109 H129 109.5 . . ?
O69 C110 H74 109.5 . . ?
O69 C110 H75 109.5 . . ?
H74 C110 H75 109.5 . . ?
O69 C110 H76 109.5 . . ?
H74 C110 H76 109.5 . . ?
H75 C110 H76 109.5 . . ?
O45 C111 H130 109.5 . . ?
O45 C111 H131 109.5 . . ?
H130 C111 H131 109.5 . . ?
O45 C111 H132 109.5 . . ?
H130 C111 H132 109.5 . . ?
H131 C111 H132 109.5 . . ?
O20 C112 O9 111.4(10) . . ?
O20 C112 C83 111.5(10) . . ?
O9 C112 C83 110.4(10) . . ?
O20 C112 H77 107.8 . . ?
O9 C112 H77 107.8 . . ?
C83 C112 H77 107.8 . . ?
N1 C113 C114 177(2) . . ?
N2 C115 C116 171(3) . . ?
N4 C117 C121 174(3) . . ?
C122 C119 N5 170(4) . . ?
N6 C120 C118 175(4) . . ?
C124 O85 C142 112(3) . . ?
C123 O86 C126 102(2) . . ?
O86 C123 C142 114(3) . . ?
O86 C123 H158 108.7 . . ?
C142 C123 H158 108.7 . . ?
O86 C123 H159 108.7 . . ?
C142 C123 H159 108.7 . . ?
H158 C123 H159 107.6 . . ?
O85 C124 C126 111(3) . . ?
O85 C124 H160 109.4 . . ?
C126 C124 H160 109.4 . . ?
O85 C124 H161 109.4 . . ?
C126 C124 H161 109.4 . . ?
H160 C124 H161 108.0 . . ?
N3 C125 C127 175(3) . . ?
C124 C126 O86 110(3) . . ?
C124 C126 H162 109.6 . . ?
O86 C126 H162 109.6 . . ?
C124 C126 H163 109.6 . . ?
O86 C126 H163 109.6 . . ?
H162 C126 H163 108.1 . . ?
C144 O87 C131 106(3) . . ?
C137 O88 C138 100(3) . . ?
N11 C129 C128 163(4) . . ?
C138 C131 O87 112(3) . . ?
C138 C131 H169 109.1 . . ?
O87 C131 H169 109.2 . . ?
C138 C131 H170 109.2 . . ?
O87 C131 H170 109.2 . . ?
H169 C131 H170 107.9 . . ?
C135 C133 N10 161(5) . . ?
N7 C134 C132 171(3) . . ?
N8 C136 C140 176(4) . . ?
C144 C137 O88 109(3) . . ?
C144 C137 H171 109.8 . . ?
O88 C137 H171 109.8 . . ?
C144 C137 H172 109.8 . . ?
O88 C137 H172 109.8 . . ?
H171 C137 H172 108.2 . . ?
C131 C138 O88 90(3) . . ?
C131 C138 H173 113.6 . . ?
O88 C138 H173 113.6 . . ?
C131 C138 H174 113.6 . . ?
O88 C138 H174 113.6 . . ?
H173 C138 H174 110.9 . . ?
N9 C139 C130 155(4) . . ?
N12 C141 C146 177(4) . . ?
O85 C142 C123 102(3) . . ?
O85 C142 H164 111.3 . . ?
C123 C142 H164 111.3 . . ?
O85 C142 H165 111.3 . . ?
C123 C142 H165 111.3 . . ?
H164 C142 H165 109.2 . . ?
O87 C144 C137 103(3) . . ?
O87 C144 H175 111.2 . . ?
C137 C144 H175 111.2 . . ?
O87 C144 H176 111.2 . . ?
C137 C144 H176 111.2 . . ?
H175 C144 H176 109.1 . . ?
N13 C148 C147 165(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C53 O3 C1 C40 -173.1(10) . . . . ?
C53 O3 C1 C5 66.1(12) . . . . ?
C18 O10 C2 C46 133.9(12) . . . . ?
C18 O10 C2 C63 -102.4(12) . . . . ?
C49 O31 C3 O1 96.5(12) . . . . ?
C49 O31 C3 C45 -140.6(10) . . . . ?
C63 O1 C3 O31 64.3(13) . . . . ?
C63 O1 C3 C45 -59.2(13) . . . . ?
C43 O44 C4 C67 132.5(10) . . . . ?
C43 O44 C4 C27 -106.6(11) . . . . ?
C55 O21 C5 C11 135.1(10) . . . . ?
C55 O21 C5 C1 -106.3(11) . . . . ?
O3 C1 C5 O21 -178.4(9) . . . . ?
C40 C1 C5 O21 64.0(13) . . . . ?
O3 C1 C5 C11 -58.2(13) . . . . ?
C40 C1 C5 C11 -175.8(11) . . . . ?
C58 O11 C6 C61 -173.1(10) . . . . ?
C58 O11 C6 C8 62.3(13) . . . . ?
C30 O33 C7 C64 -178.8(9) . . . . ?
C30 O33 C7 C49 60.9(12) . . . . ?
C57 O12 C8 C25 135.2(10) . . . . ?
C57 O12 C8 C6 -104.0(11) . . . . ?
O11 C6 C8 O12 -177.0(9) . . . . ?
C61 C6 C8 O12 62.2(14) . . . . ?
O11 C6 C8 C25 -55.9(14) . . . . ?
C61 C6 C8 C25 -176.7(11) . . . . ?
C20 O49 C9 O4 99.9(11) . . . . ?
C20 O49 C9 C54 -139.1(10) . . . . ?
C19 O4 C9 O49 61.9(12) . . . . ?
C19 O4 C9 C54 -62.0(12) . . . . ?
C53 O36 C10 C39 132.6(11) . . . . ?
C53 O36 C10 C17 -109.0(12) . . . . ?
C92 O13 C11 C35 -111.3(14) . . . . ?
C92 O13 C11 C5 128.4(13) . . . . ?
O21 C5 C11 O13 -70.0(12) . . . . ?
C1 C5 C11 O13 169.0(10) . . . . ?
O21 C5 C11 C35 171.9(9) . . . . ?
C1 C5 C11 C35 51.0(13) . . . . ?
C70 O30 C12 C36 133.0(11) . . . . ?
C70 O30 C12 C38 -107.8(12) . . . . ?
C78 O18 C13 C69 -177.5(10) . . . . ?
C78 O18 C13 C29 62.4(13) . . . . ?
C73 O39 C14 C24 60.6(13) . . . . ?
C73 O39 C14 C48 -175.9(10) . . . . ?
C90 O48 C15 C66 -106.8(15) . . . . ?
C90 O48 C15 C41 135.8(13) . . . . ?
C112 O9 C16 C32 -178.3(10) . . . . ?
C112 O9 C16 C62 62.8(12) . . . . ?
C70 O16 C17 C10 65.3(12) . . . . ?
C70 O16 C17 C60 -174.2(10) . . . . ?
O36 C10 C17 O16 -178.0(9) . . . . ?
C39 C10 C17 O16 -61.5(13) . . . . ?
O36 C10 C17 C60 68.9(14) . . . . ?
C39 C10 C17 C60 -174.7(11) . . . . ?
C2 O10 C18 O27 96.1(12) . . . . ?
C2 O10 C18 C66 -140.5(11) . . . . ?
C26 O27 C18 O10 61.9(14) . . . . ?
C26 O27 C18 C66 -63.3(13) . . . . ?
C9 O4 C19 C50 -172.9(9) . . . . ?
C9 O4 C19 C37 67.7(12) . . . . ?
C9 O49 C20 C34 -111.4(12) . . . . ?
C9 O49 C20 C77 129.0(11) . . . . ?
C112 O20 C21 C42 136.4(10) . . . . ?
C112 O20 C21 C33 -105.6(11) . . . . ?
C86 O25 C22 C54 -114.7(13) . . . . ?
C86 O25 C22 C37 122.6(12) . . . . ?
C27 O6 C23 O26 63.1(12) . . . . ?
C27 O6 C23 C72 -54.7(13) . . . . ?
C24 O26 C23 O6 95.8(12) . . . . ?
C24 O26 C23 C72 -143.5(10) . . . . ?
C23 O26 C24 C68 142.7(10) . . . . ?
C23 O26 C24 C14 -99.3(11) . . . . ?
O39 C14 C24 C68 -59.5(14) . . . . ?
C48 C14 C24 C68 -175.0(11) . . . . ?
O39 C14 C24 O26 -177.1(9) . . . . ?
C48 C14 C24 O26 67.5(14) . . . . ?
C104 O24 C25 C44 -110.1(15) . . . . ?
C104 O24 C25 C8 130.2(14) . . . . ?
O12 C8 C25 O24 -69.3(12) . . . . ?
C6 C8 C25 O24 168.6(10) . . . . ?
O12 C8 C25 C44 172.2(9) . . . . ?
C6 C8 C25 C44 50.1(13) . . . . ?
C18 O27 C26 C84 -175.6(10) . . . . ?
C18 O27 C26 C41 65.1(13) . . . . ?
C23 O6 C27 C51 178.7(9) . . . . ?
C23 O6 C27 C4 57.8(13) . . . . ?
O44 C4 C27 O6 -176.0(9) . . . . ?
C67 C4 C27 O6 -55.9(13) . . . . ?
O44 C4 C27 C51 69.5(13) . . . . ?
C67 C4 C27 C51 -170.4(11) . . . . ?
C94 O28 C28 C62 112.6(14) . . . . ?
C94 O28 C28 C83 -127.2(13) . . . . ?
C58 O15 C29 C13 -107.8(12) . . . . ?
C58 O15 C29 C31 131.3(11) . . . . ?
O18 C13 C29 O15 -176.2(9) . . . . ?
C69 C13 C29 O15 70.4(13) . . . . ?
O18 C13 C29 C31 -58.0(14) . . . . ?
C69 C13 C29 C31 -171.4(11) . . . . ?
C62 O7 C30 O33 94.8(12) . . . . ?
C62 O7 C30 C81 -142.7(10) . . . . ?
C7 O33 C30 O7 62.7(12) . . . . ?
C7 O33 C30 C81 -60.8(12) . . . . ?
C98 O32 C31 C79 -106.1(15) . . . . ?
C98 O32 C31 C29 133.9(14) . . . . ?
O15 C29 C31 O32 -68.4(13) . . . . ?
C13 C29 C31 O32 172.2(11) . . . . ?
O15 C29 C31 C79 172.0(10) . . . . ?
C13 C29 C31 C79 52.6(14) . . . . ?
O9 C16 C32 O8 -67.2(13) . . . . ?
C62 C16 C32 O8 50.6(15) . . . . ?
O9 C16 C32 O64 110.4(12) . . . . ?
C62 C16 C32 O64 -131.7(12) . . . . ?
C57 O17 C33 C52 -178.9(9) . . . . ?
C57 O17 C33 C21 61.7(12) . . . . ?
O20 C21 C33 O17 -176.8(9) . . . . ?
C42 C21 C33 O17 -58.7(13) . . . . ?
O20 C21 C33 C52 68.7(13) . . . . ?
C42 C21 C33 C52 -173.2(10) . . . . ?
C55 O2 C34 C20 62.1(13) . . . . ?
C55 O2 C34 C56 -178.2(10) . . . . ?
O49 C20 C34 O2 -178.8(10) . . . . ?
C77 C20 C34 O2 -60.8(13) . . . . ?
O49 C20 C34 C56 69.0(13) . . . . ?
C77 C20 C34 C56 -173.0(10) . . . . ?
C87 O55 C35 C11 -152.6(11) . . . . ?
C87 O55 C35 C53 82.7(13) . . . . ?
O13 C11 C35 O55 69.4(12) . . . . ?
C5 C11 C35 O55 -174.4(10) . . . . ?
O13 C11 C35 C53 -167.8(10) . . . . ?
C5 C11 C35 C53 -51.7(14) . . . . ?
C107 O52 C36 C12 135.8(14) . . . . ?
C107 O52 C36 C59 -103.4(15) . . . . ?
O30 C12 C36 O52 -70.7(12) . . . . ?
C38 C12 C36 O52 170.2(10) . . . . ?
O30 C12 C36 C59 169.5(10) . . . . ?
C38 C12 C36 C59 50.4(14) . . . . ?
C73 O5 C37 C22 136.9(10) . . . . ?
C73 O5 C37 C19 -106.2(11) . . . . ?
O25 C22 C37 O5 -69.5(12) . . . . ?
C54 C22 C37 O5 170.7(10) . . . . ?
O25 C22 C37 C19 172.8(10) . . . . ?
C54 C22 C37 C19 53.0(14) . . . . ?
O4 C19 C37 O5 -177.8(9) . . . . ?
C50 C19 C37 O5 69.4(13) . . . . ?
O4 C19 C37 C22 -60.3(13) . . . . ?
C50 C19 C37 C22 -173.1(11) . . . . ?
C43 O23 C38 C65 -175.2(10) . . . . ?
C43 O23 C38 C12 64.4(13) . . . . ?
O30 C12 C38 O23 -176.4(10) . . . . ?
C36 C12 C38 O23 -58.7(14) . . . . ?
O30 C12 C38 C65 69.7(14) . . . . ?
C36 C12 C38 C65 -172.5(11) . . . . ?
C105 O43 C39 C10 129.7(13) . . . . ?
C105 O43 C39 C80 -111.0(15) . . . . ?
O36 C10 C39 O43 -69.4(12) . . . . ?
C17 C10 C39 O43 173.0(10) . . . . ?
O36 C10 C39 C80 171.2(10) . . . . ?
C17 C10 C39 C80 53.6(14) . . . . ?
O3 C1 C40 O74 112.3(14) . . . . ?
C5 C1 C40 O74 -127.3(13) . . . . ?
O3 C1 C40 O78 -67.9(14) . . . . ?
C5 C1 C40 O78 52.5(15) . . . . ?
C78 O19 C41 C26 -106.4(12) . . . . ?
C78 O19 C41 C15 133.5(11) . . . . ?
O27 C26 C41 O19 -174.4(10) . . . . ?
C84 C26 C41 O19 72.8(14) . . . . ?
O27 C26 C41 C15 -58.3(14) . . . . ?
C84 C26 C41 C15 -171.1(11) . . . . ?
O48 C15 C41 O19 -72.4(12) . . . . ?
C66 C15 C41 O19 169.7(10) . . . . ?
O48 C15 C41 C26 169.7(10) . . . . ?
C66 C15 C41 C26 51.9(14) . . . . ?
C93 O40 C42 C21 124.8(12) . . . . ?
C93 O40 C42 C76 -118.6(12) . . . . ?
O20 C21 C42 O40 -68.4(12) . . . . ?
C33 C21 C42 O40 172.2(9) . . . . ?
O20 C21 C42 C76 175.0(9) . . . . ?
C33 C21 C42 C76 55.5(13) . . . . ?
C4 O44 C43 O23 98.1(12) . . . . ?
C4 O44 C43 C59 -139.9(10) . . . . ?
C38 O23 C43 O44 62.5(13) . . . . ?
C38 O23 C43 C59 -59.1(13) . . . . ?
C85 O37 C44 C25 -157.9(10) . . . . ?
C85 O37 C44 C58 77.0(13) . . . . ?
O24 C25 C44 O37 68.6(12) . . . . ?
C8 C25 C44 O37 -175.1(10) . . . . ?
O24 C25 C44 C58 -166.9(10) . . . . ?
C8 C25 C44 C58 -50.6(14) . . . . ?
C106 O34 C45 C46 -93.8(13) . . . . ?
C106 O34 C45 C3 145.2(12) . . . . ?
O31 C3 C45 O34 54.3(13) . . . . ?
O1 C3 C45 O34 178.2(9) . . . . ?
O31 C3 C45 C46 -67.4(13) . . . . ?
O1 C3 C45 C46 56.5(13) . . . . ?
C100 O22 C46 C2 118.6(13) . . . . ?
C100 O22 C46 C45 -121.6(12) . . . . ?
O10 C2 C46 O22 -63.9(13) . . . . ?
C63 C2 C46 O22 172.5(11) . . . . ?
O10 C2 C46 C45 177.9(10) . . . . ?
C63 C2 C46 C45 54.3(14) . . . . ?
O34 C45 C46 O22 65.8(13) . . . . ?
C3 C45 C46 O22 -174.1(10) . . . . ?
O34 C45 C46 C2 -175.0(10) . . . . ?
C3 C45 C46 C2 -54.9(14) . . . . ?
C89 O54 C47 C81 -126.8(13) . . . . ?
C89 O54 C47 C49 112.1(13) . . . . ?
O39 C14 C48 O65 105.1(13) . . . . ?
C24 C14 C48 O65 -134.8(13) . . . . ?
O39 C14 C48 O63 -74.1(12) . . . . ?
C24 C14 C48 O63 45.9(15) . . . . ?
C3 O31 C49 C47 135.6(11) . . . . ?
C3 O31 C49 C7 -103.1(12) . . . . ?
O54 C47 C49 O31 -63.6(13) . . . . ?
C81 C47 C49 O31 176.6(10) . . . . ?
O54 C47 C49 C7 173.8(10) . . . . ?
C81 C47 C49 C7 54.1(13) . . . . ?
O33 C7 C49 O31 -177.4(9) . . . . ?
C64 C7 C49 O31 65.3(13) . . . . ?
O33 C7 C49 C47 -55.6(13) . . . . ?
C64 C7 C49 C47 -173.0(10) . . . . ?
O4 C19 C50 O82 106.8(12) . . . . ?
C37 C19 C50 O82 -136.5(11) . . . . ?
O4 C19 C50 O73 -74.4(12) . . . . ?
C37 C19 C50 O73 42.2(15) . . . . ?
O6 C27 C51 O42 -75.3(13) . . . . ?
C4 C27 C51 O42 43.7(16) . . . . ?
O6 C27 C51 O75 106.4(12) . . . . ?
C4 C27 C51 O75 -134.6(12) . . . . ?
O17 C33 C52 O41 -67.0(14) . . . . ?
C21 C33 C52 O41 51.8(16) . . . . ?
O17 C33 C52 O59 114.7(11) . . . . ?
C21 C33 C52 O59 -126.5(12) . . . . ?
C10 O36 C53 O3 98.7(12) . . . . ?
C10 O36 C53 C35 -143.0(11) . . . . ?
C1 O3 C53 O36 59.2(13) . . . . ?
C1 O3 C53 C35 -61.0(12) . . . . ?
O55 C35 C53 O36 53.3(13) . . . . ?
C11 C35 C53 O36 -67.8(14) . . . . ?
O55 C35 C53 O3 174.2(9) . . . . ?
C11 C35 C53 O3 53.1(13) . . . . ?
C74 O14 C54 C22 -155.3(11) . . . . ?
C74 O14 C54 C9 80.2(12) . . . . ?
O25 C22 C54 O14 65.8(13) . . . . ?
C37 C22 C54 O14 -174.3(10) . . . . ?
O25 C22 C54 C9 -171.1(10) . . . . ?
C37 C22 C54 C9 -51.1(15) . . . . ?
O49 C9 C54 O14 51.9(13) . . . . ?
O4 C9 C54 O14 175.1(9) . . . . ?
O49 C9 C54 C22 -70.0(14) . . . . ?
O4 C9 C54 C22 53.1(14) . . . . ?
C5 O21 C55 O2 100.9(12) . . . . ?
C5 O21 C55 C82 -139.2(10) . . . . ?
C34 O2 C55 O21 60.2(13) . . . . ?
C34 O2 C55 C82 -59.8(13) . . . . ?
O2 C34 C56 O77 110.5(12) . . . . ?
C20 C34 C56 O77 -134.5(12) . . . . ?
O2 C34 C56 O79 -69.6(14) . . . . ?
C20 C34 C56 O79 45.4(16) . . . . ?
C8 O12 C57 O17 98.4(11) . . . . ?
C8 O12 C57 C76 -137.8(11) . . . . ?
C33 O17 C57 O12 64.2(13) . . . . ?
C33 O17 C57 C76 -60.5(13) . . . . ?
C29 O15 C58 O11 98.3(11) . . . . ?
C29 O15 C58 C44 -141.8(10) . . . . ?
C6 O11 C58 O15 62.7(13) . . . . ?
C6 O11 C58 C44 -58.4(13) . . . . ?
O37 C44 C58 O15 50.8(14) . . . . ?
C25 C44 C58 O15 -69.5(13) . . . . ?
O37 C44 C58 O11 172.2(10) . . . . ?
C25 C44 C58 O11 52.0(14) . . . . ?
C101 O62 C59 C36 -157.2(13) . . . . ?
C101 O62 C59 C43 75.1(16) . . . . ?
O52 C36 C59 O62 66.3(14) . . . . ?
C12 C36 C59 O62 -175.8(11) . . . . ?
O52 C36 C59 C43 -165.8(11) . . . . ?
C12 C36 C59 C43 -47.9(15) . . . . ?
O44 C43 C59 O62 52.4(13) . . . . ?
O23 C43 C59 O62 176.5(10) . . . . ?
O44 C43 C59 C36 -73.4(14) . . . . ?
O23 C43 C59 C36 50.7(15) . . . . ?
O16 C17 C60 O83 109.0(13) . . . . ?
C10 C17 C60 O83 -133.7(13) . . . . ?
O16 C17 C60 O57 -71.7(13) . . . . ?
C10 C17 C60 O57 45.5(15) . . . . ?
O11 C6 C61 O72 113.6(13) . . . . ?
C8 C6 C61 O72 -123.1(13) . . . . ?
O11 C6 C61 O46 -64.6(13) . . . . ?
C8 C6 C61 O46 58.7(15) . . . . ?
C30 O7 C62 C28 137.8(11) . . . . ?
C30 O7 C62 C16 -102.9(12) . . . . ?
O28 C28 C62 O7 -67.2(13) . . . . ?
C83 C28 C62 O7 173.0(10) . . . . ?
O28 C28 C62 C16 173.7(10) . . . . ?
C83 C28 C62 C16 53.9(14) . . . . ?
O9 C16 C62 O7 -176.3(9) . . . . ?
C32 C16 C62 O7 68.8(13) . . . . ?
O9 C16 C62 C28 -58.4(13) . . . . ?
C32 C16 C62 C28 -173.3(10) . . . . ?
C3 O1 C63 C75 -179.1(10) . . . . ?
C3 O1 C63 C2 58.0(13) . . . . ?
O10 C2 C63 O1 -177.5(9) . . . . ?
C46 C2 C63 O1 -54.3(14) . . . . ?
O10 C2 C63 C75 65.1(14) . . . . ?
C46 C2 C63 C75 -171.6(11) . . . . ?
O33 C7 C64 O35 -64.7(14) . . . . ?
C49 C7 C64 O35 55.6(15) . . . . ?
O33 C7 C64 O80 113.7(12) . . . . ?
C49 C7 C64 O80 -126.0(12) . . . . ?
O23 C38 C65 O38 -77.5(14) . . . . ?
C12 C38 C65 O38 41.5(16) . . . . ?
O23 C38 C65 O76 104.5(12) . . . . ?
C12 C38 C65 O76 -136.5(12) . . . . ?
C91 O68 C66 C15 -162.0(12) . . . . ?
C91 O68 C66 C18 75.8(15) . . . . ?
O48 C15 C66 O68 72.3(13) . . . . ?
C41 C15 C66 O68 -172.6(10) . . . . ?
O48 C15 C66 C18 -165.4(11) . . . . ?
C41 C15 C66 C18 -50.2(15) . . . . ?
O10 C18 C66 O68 46.4(15) . . . . ?
O27 C18 C66 O68 172.7(10) . . . . ?
O10 C18 C66 C15 -70.7(15) . . . . ?
O27 C18 C66 C15 55.6(15) . . . . ?
C103 O56 C67 C72 -121.8(14) . . . . ?
C103 O56 C67 C4 117.5(13) . . . . ?
O44 C4 C67 O56 -63.9(13) . . . . ?
C27 C4 C67 O56 175.5(10) . . . . ?
O44 C4 C67 C72 174.6(9) . . . . ?
C27 C4 C67 C72 54.0(13) . . . . ?
C88 O47 C68 C24 109.5(13) . . . . ?
C88 O47 C68 C71 -130.3(12) . . . . ?
O26 C24 C68 O47 -65.7(13) . . . . ?
C14 C24 C68 O47 176.0(10) . . . . ?
O26 C24 C68 C71 176.1(10) . . . . ?
C14 C24 C68 C71 57.8(13) . . . . ?
O18 C13 C69 O51 -66.4(14) . . . . ?
C29 C13 C69 O51 50.9(16) . . . . ?
O18 C13 C69 O70 118.2(11) . . . . ?
C29 C13 C69 O70 -124.5(12) . . . . ?
C12 O30 C70 O16 96.7(12) . . . . ?
C12 O30 C70 C80 -141.0(11) . . . . ?
C17 O16 C70 O30 62.7(12) . . . . ?
C17 O16 C70 C80 -61.1(12) . . . . ?
C108 O58 C71 C73 65.7(15) . . . . ?
C108 O58 C71 C68 -172.3(12) . . . . ?
O47 C68 C71 O58 57.4(13) . . . . ?
C24 C68 C71 O58 179.1(11) . . . . ?
O47 C68 C71 C73 -178.9(10) . . . . ?
C24 C68 C71 C73 -57.2(14) . . . . ?
C111 O45 C72 C67 -163.7(13) . . . . ?
C111 O45 C72 C23 67.9(16) . . . . ?
O56 C67 C72 O45 57.6(14) . . . . ?
C4 C67 C72 O45 178.7(10) . . . . ?
O56 C67 C72 C23 -173.6(10) . . . . ?
C4 C67 C72 C23 -52.5(14) . . . . ?
O6 C23 C72 O45 178.7(10) . . . . ?
O26 C23 C72 O45 57.5(13) . . . . ?
O6 C23 C72 C67 52.7(14) . . . . ?
O26 C23 C72 C67 -68.6(13) . . . . ?
C37 O5 C73 O39 100.0(11) . . . . ?
C37 O5 C73 C71 -140.5(11) . . . . ?
C14 O39 C73 O5 60.5(12) . . . . ?
C14 O39 C73 C71 -58.6(13) . . . . ?
O58 C71 C73 O5 57.2(14) . . . . ?
C68 C71 C73 O5 -63.9(13) . . . . ?
O58 C71 C73 O39 176.7(10) . . . . ?
C68 C71 C73 O39 55.7(14) . . . . ?
O1 C63 C75 O67 -71.3(14) . . . . ?
C2 C63 C75 O67 49.1(16) . . . . ?
O1 C63 C75 O81 109.7(12) . . . . ?
C2 C63 C75 O81 -129.9(12) . . . . ?
C97 O60 C76 C57 75.2(14) . . . . ?
C97 O60 C76 C42 -163.0(10) . . . . ?
O12 C57 C76 O60 52.0(14) . . . . ?
O17 C57 C76 O60 176.3(10) . . . . ?
O12 C57 C76 C42 -67.1(13) . . . . ?
O17 C57 C76 C42 57.1(14) . . . . ?
O40 C42 C76 O60 65.1(12) . . . . ?
C21 C42 C76 O60 -179.7(10) . . . . ?
O40 C42 C76 C57 -171.3(10) . . . . ?
C21 C42 C76 C57 -56.1(13) . . . . ?
C99 O29 C77 C82 -110.0(13) . . . . ?
C99 O29 C77 C20 134.6(12) . . . . ?
O49 C20 C77 O29 -66.5(12) . . . . ?
C34 C20 C77 O29 175.9(10) . . . . ?
O49 C20 C77 C82 176.6(10) . . . . ?
C34 C20 C77 C82 59.0(14) . . . . ?
C41 O19 C78 O18 95.6(12) . . . . ?
C41 O19 C78 C79 -143.1(11) . . . . ?
C13 O18 C78 O19 62.1(13) . . . . ?
C13 O18 C78 C79 -59.3(13) . . . . ?
C110 O69 C79 C78 77.3(17) . . . . ?
C110 O69 C79 C31 -158.7(14) . . . . ?
O19 C78 C79 O69 51.3(14) . . . . ?
O18 C78 C79 O69 173.2(10) . . . . ?
O19 C78 C79 C31 -69.1(14) . . . . ?
O18 C78 C79 C31 52.8(15) . . . . ?
O32 C31 C79 O69 66.8(13) . . . . ?
C29 C31 C79 O69 -173.5(10) . . . . ?
O32 C31 C79 C78 -169.5(11) . . . . ?
C29 C31 C79 C78 -49.9(15) . . . . ?
C109 O71 C80 C70 70.8(16) . . . . ?
C109 O71 C80 C39 -163.5(13) . . . . ?
O30 C70 C80 O71 53.6(15) . . . . ?
O16 C70 C80 O71 177.2(10) . . . . ?
O30 C70 C80 C39 -69.0(14) . . . . ?
O16 C70 C80 C39 54.5(14) . . . . ?
O43 C39 C80 O71 65.1(14) . . . . ?
C10 C39 C80 O71 -176.4(10) . . . . ?
O43 C39 C80 C70 -170.1(11) . . . . ?
C10 C39 C80 C70 -51.6(15) . . . . ?
C102 O50 C81 C47 -165.1(11) . . . . ?
C102 O50 C81 C30 74.3(14) . . . . ?
O54 C47 C81 O50 61.1(13) . . . . ?
C49 C47 C81 O50 -177.5(10) . . . . ?
O54 C47 C81 C30 -176.4(10) . . . . ?
C49 C47 C81 C30 -55.0(14) . . . . ?
O7 C30 C81 O50 51.8(14) . . . . ?
O33 C30 C81 O50 176.0(10) . . . . ?
O7 C30 C81 C47 -67.6(13) . . . . ?
O33 C30 C81 C47 56.6(13) . . . . ?
C95 O61 C82 C55 73.8(15) . . . . ?
C95 O61 C82 C77 -162.6(12) . . . . ?
O21 C55 C82 O61 57.2(14) . . . . ?
O2 C55 C82 O61 178.1(10) . . . . ?
O21 C55 C82 C77 -64.3(14) . . . . ?
O2 C55 C82 C77 56.5(14) . . . . ?
O29 C77 C82 O61 64.5(14) . . . . ?
C20 C77 C82 O61 179.7(11) . . . . ?
O29 C77 C82 C55 -171.3(11) . . . . ?
C20 C77 C82 C55 -56.1(15) . . . . ?
C96 O53 C83 C112 70.6(14) . . . . ?
C96 O53 C83 C28 -166.9(11) . . . . ?
O28 C28 C83 O53 61.5(12) . . . . ?
C62 C28 C83 O53 -178.3(10) . . . . ?
O28 C28 C83 C112 -172.8(10) . . . . ?
C62 C28 C83 C112 -52.7(14) . . . . ?
O27 C26 C84 O66 -69.6(15) . . . . ?
C41 C26 C84 O66 46.3(17) . . . . ?
O27 C26 C84 O84 114.5(12) . . . . ?
C41 C26 C84 O84 -129.5(12) . . . . ?
C21 O20 C112 O9 96.7(11) . . . . ?
C21 O20 C112 C83 -139.6(10) . . . . ?
C16 O9 C112 O20 62.8(12) . . . . ?
C16 O9 C112 C83 -61.6(13) . . . . ?
O53 C83 C112 O20 50.8(14) . . . . ?
C28 C83 C112 O20 -69.3(13) . . . . ?
O53 C83 C112 O9 175.1(10) . . . . ?
C28 C83 C112 O9 55.0(13) . . . . ?
C126 O86 C123 C142 62(3) . . . . ?
C142 O85 C124 C126 -65(4) . . . . ?
O85 C124 C126 O86 64(4) . . . . ?
C123 O86 C126 C124 -59(3) . . . . ?
C144 O87 C131 C138 -69(4) . . . . ?
C138 O88 C137 C144 85(4) . . . . ?
O87 C131 C138 O88 75(4) . . . . ?
C137 O88 C138 C131 -77(3) . . . . ?
C124 O85 C142 C123 59(4) . . . . ?
O86 C123 C142 O85 -62(4) . . . . ?
C131 O87 C144 C137 55(4) . . . . ?
O88 C137 C144 O87 -69(4) . . . . ?

_refine_diff_density_max         0.861
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_293
_database_code_depnum_ccdc_archive 'CCDC 1858035'
loop_
_audit_author_name
_audit_author_address
'Takashi Nakamura'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-02-14 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C105 H143 N7 O40'
_chemical_formula_weight         2143.26

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.988(2)
_cell_length_b                   26.707(4)
_cell_length_c                   27.946(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11186(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9970
_cell_measurement_theta_min      2.169
_cell_measurement_theta_max      22.546

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             4568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.098
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6033
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            56088
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.055
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_full        23.257
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16017
_reflns_number_gt                11949
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4361 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(3)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         16017
_refine_ls_number_parameters     1369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0961
_refine_ls_R_factor_gt           0.0619
_refine_ls_wR_factor_ref         0.1745
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4937(3) 0.44129(17) 0.28068(16) 0.0310(11) Uani 1 1 d . . . . .
O2 O 0.4120(3) 0.45493(16) 0.40323(16) 0.0337(12) Uani 1 1 d . . . . .
O3 O 0.3589(3) 0.47629(17) 0.25523(16) 0.0315(11) Uani 1 1 d . . . . .
O4 O 0.5058(3) 0.44059(16) 0.46765(16) 0.0360(12) Uani 1 1 d . . . . .
O5 O 0.4833(3) 0.81012(16) 0.36194(16) 0.0314(11) Uani 1 1 d . . . . .
O6 O 0.6654(3) 0.74037(17) 0.41862(17) 0.0356(12) Uani 1 1 d . . . . .
O39 O 0.5658(3) 0.73192(17) 0.48195(17) 0.0363(12) Uani 1 1 d . . . . .
O7 O 0.3135(3) 0.62090(16) 0.19324(17) 0.0352(12) Uani 1 1 d . . . . .
O8 O 0.4742(4) 0.72480(18) 0.57163(17) 0.0414(13) Uani 1 1 d . . . . .
O9 O 0.3023(3) 0.75930(16) 0.26581(17) 0.0353(12) Uani 1 1 d . . . . .
O10 O 0.1920(3) 0.47351(17) 0.20456(17) 0.0372(12) Uani 1 1 d . . . . .
O11 O 0.2216(3) 0.74840(18) 0.19586(18) 0.0405(13) Uani 1 1 d . . . . .
O12 O 0.5954(3) 0.60032(17) 0.52071(17) 0.0362(12) Uani 1 1 d . . . . .
O13 O 0.4515(3) 0.57020(17) 0.50873(17) 0.0364(12) Uani 1 1 d . . . . .
O14 O 0.3165(3) 0.36853(17) 0.36749(18) 0.0382(12) Uani 1 1 d . . . . .
O15 O 0.4862(3) 0.84402(16) 0.28462(16) 0.0319(11) Uani 1 1 d . . . . .
O16 O 0.6096(3) 0.49900(18) 0.37134(17) 0.0383(12) Uani 1 1 d . . . . .
O17 O 0.3515(3) 0.87846(17) 0.38825(17) 0.0386(13) Uani 1 1 d . . . . .
O18 O 0.1485(3) 0.56673(18) 0.16368(18) 0.0398(13) Uani 1 1 d . . . . .
O19 O 0.3924(3) 0.56329(18) 0.15396(17) 0.0373(12) Uani 1 1 d . . . . .
O20 O 0.3822(3) 0.63226(18) 0.57793(18) 0.0415(13) Uani 1 1 d . . . . .
O21 O 0.2752(3) 0.38217(18) 0.26688(17) 0.0382(12) Uani 1 1 d . . . . .
O22 O 0.1741(3) 0.7127(2) 0.31867(18) 0.0464(14) Uani 1 1 d . . . . .
O23 O 0.4326(3) 0.81930(18) 0.18406(18) 0.0378(12) Uani 1 1 d . . . . .
O24 O 0.6184(4) 0.8295(2) 0.51392(18) 0.0478(14) Uani 1 1 d . . . . .
O25 O 0.5191(3) 0.47874(19) 0.16923(18) 0.0424(13) Uani 1 1 d . . . . .
O26 O 0.5877(4) 0.72541(17) 0.30188(19) 0.0427(13) Uani 1 1 d . . . . .
O27 O 0.5531(3) 0.87893(17) 0.43094(19) 0.0433(14) Uani 1 1 d . . . . .
O37 O 0.1997(3) 0.61670(18) 0.27385(18) 0.0415(13) Uani 1 1 d . . . . .
N12 N 0.6825(4) 0.4889(2) 0.4791(2) 0.0369(15) Uani 1 1 d . . . . .
H64 H 0.674892 0.493971 0.448208 0.044 Uiso 1 1 calc R U . . .
O29 O 0.2205(3) 0.84750(19) 0.31411(19) 0.0449(13) Uani 1 1 d . . . . .
O38 O 0.2915(3) 0.51352(19) 0.52744(18) 0.0465(14) Uani 1 1 d . . . . .
N10 N 0.6356(4) 0.4255(2) 0.3327(2) 0.0334(15) Uani 1 1 d . . . . .
H65 H 0.609086 0.400078 0.318644 0.040 Uiso 1 1 calc R U . . .
O32 O 0.6073(4) 0.4855(2) 0.55038(19) 0.0487(14) Uani 1 1 d . . . . .
O33 O 0.7522(4) 0.65355(19) 0.48339(19) 0.0448(13) Uani 1 1 d . . . . .
N11 N 0.6859(4) 0.6203(2) 0.4177(2) 0.0359(15) Uani 1 1 d . . . . .
H66 H 0.633451 0.611277 0.406449 0.043 Uiso 1 1 calc R U . . .
N9 N 0.5730(4) 0.5472(2) 0.2085(2) 0.0385(15) Uani 1 1 d . . . . .
H67 H 0.558191 0.574148 0.224750 0.046 Uiso 1 1 calc R U . . .
O35 O 0.2631(4) 0.43351(19) 0.46479(19) 0.0466(14) Uani 1 1 d . . . . .
N8 N 0.5158(4) 0.7532(2) 0.2083(2) 0.0363(15) Uani 1 1 d . . . . .
H68 H 0.539194 0.738269 0.233417 0.044 Uiso 1 1 calc R U . . .
N6 N 0.7244(5) 0.7395(2) 0.3341(2) 0.0426(16) Uani 1 1 d . . . . .
H69 H 0.749822 0.744309 0.362068 0.051 Uiso 1 1 calc R U . . .
O36 O 0.2370(4) 0.6826(2) 0.1018(2) 0.0567(16) Uani 1 1 d . . . . .
N7 N 0.3273(4) 0.7503(2) 0.1103(2) 0.0418(16) Uani 1 1 d . . . . .
H70 H 0.361054 0.765597 0.131494 0.050 Uiso 1 1 calc R U . . .
C6 C 0.4887(4) 0.4609(3) 0.3281(2) 0.0267(16) Uani 1 1 d . . . . .
H29 H 0.462165 0.495255 0.327337 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6366(6) 0.7363(2) 0.3353(3) 0.0358(19) Uani 1 1 d . . . . .
C8 C 0.4098(4) 0.4326(3) 0.2580(3) 0.0316(17) Uani 1 1 d . . . . .
H30 H 0.420665 0.419755 0.224911 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7295(5) 0.4213(3) 0.3394(3) 0.0396(19) Uani 1 1 d . . . . .
C10 C 0.6085(5) 0.4895(2) 0.5057(3) 0.0365(19) Uani 1 1 d . . . . .
C11 C 0.5943(5) 0.6408(3) 0.4859(3) 0.0355(18) Uani 1 1 d . . . . .
H31 H 0.546981 0.634371 0.461408 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4835(5) 0.6849(2) 0.5378(3) 0.0349(18) Uani 1 1 d . . . . .
H32 H 0.434804 0.687225 0.513388 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6850(5) 0.6393(3) 0.4626(3) 0.0334(17) Uani 1 1 d . . . . .
C14 C 0.5834(5) 0.4636(3) 0.3455(3) 0.0315(17) Uani 1 1 d . . . . .
C15 C 0.4689(5) 0.8533(3) 0.3339(3) 0.0359(18) Uani 1 1 d . . . . .
H33 H 0.508471 0.880900 0.345415 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4627(5) 0.7935(3) 0.2159(3) 0.0313(17) Uani 1 1 d . . . . .
C17 C 0.3720(5) 0.8692(3) 0.3385(2) 0.0337(18) Uani 1 1 d . . . . .
H34 H 0.362599 0.900734 0.319831 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5574(5) 0.8268(3) 0.4361(3) 0.0336(18) Uani 1 1 d . . . . .
H35 H 0.500172 0.814532 0.450272 0.040 Uiso 1 1 calc R U . . .
C19 C 0.4373(5) 0.8016(2) 0.2683(2) 0.0318(18) Uani 1 1 d . . . . .
H36 H 0.455135 0.771515 0.287415 0.038 Uiso 1 1 calc R U . . .
C20 C 0.5666(5) 0.8059(2) 0.3851(3) 0.0305(17) Uani 1 1 d . . . . .
H37 H 0.611680 0.826300 0.367220 0.037 Uiso 1 1 calc R U . . .
C21 C 0.3459(4) 0.4093(3) 0.3380(3) 0.0303(17) Uani 1 1 d . . . . .
H38 H 0.301084 0.437008 0.339083 0.036 Uiso 1 1 calc R U . . .
C22 C 0.4317(5) 0.4265(2) 0.3605(2) 0.0283(17) Uani 1 1 d . . . . .
H39 H 0.467843 0.396429 0.369536 0.034 Uiso 1 1 calc R U . . .
C23 C 0.5119(5) 0.5899(3) 0.5417(3) 0.0355(18) Uani 1 1 d . . . . .
H40 H 0.521733 0.563928 0.566884 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4121(5) 0.5381(3) 0.1989(3) 0.0340(18) Uani 1 1 d . . . . .
H41 H 0.411756 0.562544 0.225963 0.041 Uiso 1 1 calc R U . . .
C25 C 0.2782(5) 0.7074(3) 0.1810(3) 0.0350(18) Uani 1 1 d . . . . .
H42 H 0.339862 0.713519 0.193281 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3078(5) 0.5870(3) 0.1545(3) 0.0355(18) Uani 1 1 d . . . . .
H43 H 0.298046 0.605636 0.123935 0.043 Uiso 1 1 calc R U . . .
C27 C 0.3084(5) 0.8294(3) 0.3203(3) 0.0361(18) Uani 1 1 d . . . . .
H44 H 0.307042 0.801316 0.343962 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3302(5) 0.7698(3) 0.0630(3) 0.042(2) Uani 1 1 d . . . . .
C29 C 0.7586(5) 0.6127(3) 0.3862(3) 0.0379(19) Uani 1 1 d . . . . .
C30 C 0.2172(5) 0.7538(3) 0.2461(3) 0.0364(18) Uani 1 1 d . . . . .
H45 H 0.179440 0.783319 0.254576 0.044 Uiso 1 1 calc R U . . .
C31 C 0.3597(5) 0.3927(3) 0.2866(3) 0.0305(17) Uani 1 1 d . . . . .
H46 H 0.395849 0.361279 0.286577 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6652(5) 0.5361(3) 0.2022(3) 0.0367(19) Uani 1 1 d . . . . .
C33 C 0.3480(5) 0.4455(3) 0.4810(3) 0.0378(19) Uani 1 1 d . . . . .
H47 H 0.357673 0.427817 0.512092 0.045 Uiso 1 1 calc R U . . .
C34 C 0.5735(5) 0.6888(2) 0.5130(3) 0.0345(18) Uani 1 1 d . . . . .
H48 H 0.621081 0.695015 0.537417 0.041 Uiso 1 1 calc R U . . .
C35 C 0.3459(5) 0.4969(3) 0.2077(2) 0.0334(18) Uani 1 1 d . . . . .
H49 H 0.354458 0.469862 0.183361 0.040 Uiso 1 1 calc R U . . .
C36 C 0.5067(5) 0.5177(3) 0.1905(3) 0.0335(17) Uani 1 1 d . . . . .
C37 C 0.2366(5) 0.5465(3) 0.1604(3) 0.0367(18) Uani 1 1 d . . . . .
H50 H 0.239346 0.523515 0.132199 0.044 Uiso 1 1 calc R U . . .
C38 C 0.7719(5) 0.4811(3) 0.4941(3) 0.0386(19) Uani 1 1 d . . . . .
C39 C 0.1788(5) 0.7066(3) 0.2687(3) 0.0347(18) Uani 1 1 d . . . . .
H51 H 0.117365 0.700828 0.255875 0.042 Uiso 1 1 calc R U . . .
C40 C 0.2455(5) 0.6584(2) 0.2007(3) 0.0333(17) Uani 1 1 d . . . . .
H52 H 0.187579 0.648333 0.185749 0.040 Uiso 1 1 calc R U . . .
C41 C 0.4455(5) 0.5154(3) 0.5079(3) 0.0335(18) Uani 1 1 d . . . . .
H53 H 0.451855 0.502942 0.541492 0.040 Uiso 1 1 calc R U . . .
C42 C 0.5953(5) 0.7504(3) 0.3842(2) 0.0341(18) Uani 1 1 d . . . . .
H54 H 0.542632 0.728516 0.390931 0.041 Uiso 1 1 calc R U . . .
C43 C 0.6338(5) 0.8106(3) 0.4675(3) 0.0351(18) Uani 1 1 d . . . . .
H55 H 0.689851 0.826035 0.454819 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2500(5) 0.5160(2) 0.2052(2) 0.0301(17) Uani 1 1 d . . . . .
H56 H 0.236819 0.537073 0.233952 0.036 Uiso 1 1 calc R U . . .
C45 C 0.6449(5) 0.7541(3) 0.4667(3) 0.0347(18) Uani 1 1 d . . . . .
H57 H 0.694962 0.744018 0.488303 0.042 Uiso 1 1 calc R U . . .
C46 C 0.4219(5) 0.4300(3) 0.4472(3) 0.0337(18) Uani 1 1 d . . . . .
H58 H 0.417563 0.393133 0.441500 0.040 Uiso 1 1 calc R U . . .
C47 C 0.5363(5) 0.7332(3) 0.1617(3) 0.0373(19) Uani 1 1 d . . . . .
C48 C 0.2795(5) 0.7114(3) 0.1265(3) 0.0387(19) Uani 1 1 d . . . . .
C49 C 0.2376(5) 0.6623(3) 0.2557(3) 0.0352(18) Uani 1 1 d . . . . .
H59 H 0.298263 0.667154 0.269797 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7878(5) 0.4796(3) 0.2125(3) 0.042(2) Uani 1 1 d . . . . .
H1 H 0.811534 0.449550 0.225403 0.051 Uiso 1 1 calc R U . . .
C51 C 0.5212(5) 0.4927(3) 0.4777(3) 0.0367(18) Uani 1 1 d . . . . .
H60 H 0.529605 0.512015 0.447399 0.044 Uiso 1 1 calc R U . . .
C52 C 0.3383(5) 0.8088(2) 0.2719(3) 0.0347(18) Uani 1 1 d . . . . .
H61 H 0.317082 0.831126 0.245569 0.042 Uiso 1 1 calc R U . . .
C53 C 0.7855(5) 0.4616(3) 0.3375(3) 0.042(2) Uani 1 1 d . . . . .
H2 H 0.761800 0.494278 0.333533 0.051 Uiso 1 1 calc R U . . .
C54 C 0.5202(5) 0.6833(3) 0.1529(3) 0.0414(19) Uani 1 1 d . . . . .
H3 H 0.499554 0.661774 0.177551 0.050 Uiso 1 1 calc R U . . .
C55 C 0.3535(5) 0.5021(3) 0.4904(3) 0.0389(19) Uani 1 1 d . . . . .
H62 H 0.338784 0.521236 0.460669 0.047 Uiso 1 1 calc R U . . .
C56 C 0.7189(5) 0.5665(3) 0.1755(3) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.695826 0.596767 0.162603 0.058 Uiso 1 1 calc R U . . .
C57 C 0.7411(5) 0.6072(3) 0.3378(3) 0.042(2) Uani 1 1 d . . . . .
H5 H 0.681460 0.608923 0.326452 0.050 Uiso 1 1 calc R U . . .
C58 C 0.7951(5) 0.4668(3) 0.5403(3) 0.0413(19) Uani 1 1 d . . . . .
H6 H 0.750061 0.461524 0.563630 0.050 Uiso 1 1 calc R U . . .
C59 C 0.7009(5) 0.4920(3) 0.2218(3) 0.044(2) Uani 1 1 d . . . . .
H7 H 0.665112 0.470921 0.241328 0.053 Uiso 1 1 calc R U . . .
C60 C 0.8832(6) 0.4604(3) 0.5519(3) 0.047(2) Uani 1 1 d . . . . .
H8 H 0.898335 0.452338 0.584051 0.056 Uiso 1 1 calc R U . . .
C61 C 0.4729(5) 0.6364(3) 0.5665(3) 0.0371(18) Uani 1 1 d . . . . .
H63 H 0.506143 0.640944 0.597211 0.045 Uiso 1 1 calc R U . . .
C62 C 0.8099(6) 0.5994(3) 0.3062(3) 0.048(2) Uani 1 1 d . . . . .
H9 H 0.796583 0.596189 0.273116 0.058 Uiso 1 1 calc R U . . .
C63 C 0.8455(6) 0.6100(3) 0.4019(3) 0.047(2) Uani 1 1 d . . . . .
H10 H 0.858911 0.613643 0.434952 0.056 Uiso 1 1 calc R U . . .
C64 C 0.9523(5) 0.4653(3) 0.5177(3) 0.046(2) Uani 1 1 d . . . . .
C65 C 0.7858(6) 0.7364(3) 0.2942(3) 0.047(2) Uani 1 1 d . . . . .
C66 C 0.8384(5) 0.4881(3) 0.4608(3) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.823394 0.498628 0.429334 0.060 Uiso 1 1 calc R U . . .
C67 C 0.1376(5) 0.4693(3) 0.2455(3) 0.046(2) Uani 1 1 d . . . . .
H71 H 0.099726 0.439561 0.242719 0.069 Uiso 1 1 calc R U . . .
H72 H 0.175292 0.466349 0.274048 0.069 Uiso 1 1 calc R U . . .
H73 H 0.099927 0.499192 0.248348 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1106(6) 0.5788(3) 0.1175(3) 0.050(2) Uani 1 1 d . . . . .
H74 H 0.050451 0.592484 0.121875 0.075 Uiso 1 1 calc R U . . .
H75 H 0.148179 0.603662 0.101427 0.075 Uiso 1 1 calc R U . . .
H76 H 0.107346 0.548418 0.097900 0.075 Uiso 1 1 calc R U . . .
C69 C 0.8070(6) 0.5532(4) 0.1671(3) 0.052(2) Uani 1 1 d . . . . .
H12 H 0.844036 0.574689 0.148677 0.063 Uiso 1 1 calc R U . . .
C70 C 0.7653(5) 0.3730(3) 0.3445(3) 0.055(2) Uani 1 1 d . . . . .
H13 H 0.727130 0.344610 0.345110 0.067 Uiso 1 1 calc R U . . .
C71 C 0.3149(6) 0.9260(3) 0.3984(3) 0.052(2) Uani 1 1 d . . . . .
H77 H 0.303315 0.928674 0.432840 0.078 Uiso 1 1 calc R U . . .
H78 H 0.357052 0.952088 0.388702 0.078 Uiso 1 1 calc R U . . .
H79 H 0.258839 0.930079 0.380796 0.078 Uiso 1 1 calc R U . . .
C72 C 0.9129(5) 0.6019(3) 0.3693(4) 0.054(2) Uani 1 1 d . . . . .
H14 H 0.972551 0.600333 0.380685 0.064 Uiso 1 1 calc R U . . .
C73 C 0.8978(6) 0.5959(3) 0.3209(3) 0.053(2) Uani 1 1 d . . . . .
C74 C 0.2501(6) 0.5966(3) 0.3135(3) 0.048(2) Uani 1 1 d . . . . .
H80 H 0.221977 0.565644 0.324677 0.072 Uiso 1 1 calc R U . . .
H81 H 0.311255 0.589477 0.303045 0.072 Uiso 1 1 calc R U . . .
H82 H 0.251389 0.621093 0.339591 0.072 Uiso 1 1 calc R U . . .
C75 C 0.3651(6) 0.8171(3) 0.0571(3) 0.057(2) Uani 1 1 d . . . . .
H15 H 0.388210 0.834585 0.084011 0.068 Uiso 1 1 calc R U . . .
C76 C 0.8414(5) 0.5095(3) 0.1849(3) 0.042(2) Uani 1 1 d . . . . .
C77 C 0.3643(6) 0.5976(3) 0.6154(3) 0.057(2) Uani 1 1 d . . . . .
H83 H 0.299908 0.596524 0.621522 0.085 Uiso 1 1 calc R U . . .
H84 H 0.384973 0.564203 0.605902 0.085 Uiso 1 1 calc R U . . .
H85 H 0.395529 0.608084 0.644486 0.085 Uiso 1 1 calc R U . . .
C78 C 0.3344(7) 0.8147(3) -0.0274(3) 0.062(3) Uani 1 1 d . . . . .
C79 C 0.5675(6) 0.7639(3) 0.1250(3) 0.054(2) Uani 1 1 d . . . . .
H16 H 0.580237 0.798185 0.131070 0.065 Uiso 1 1 calc R U . . .
C80 C 0.5627(7) 0.6953(3) 0.0698(3) 0.062(3) Uani 1 1 d . . . . .
C81 C 1.0467(6) 0.4566(4) 0.5319(3) 0.060(2) Uani 1 1 d . . . . .
H86 H 1.048975 0.446453 0.565590 0.089 Uiso 1 1 calc R U . . .
H87 H 1.072433 0.430177 0.511932 0.089 Uiso 1 1 calc R U . . .
H88 H 1.080859 0.487606 0.527640 0.089 Uiso 1 1 calc R U . . .
C82 C 0.9365(6) 0.4939(4) 0.1730(3) 0.058(2) Uani 1 1 d . . . . .
H89 H 0.964554 0.519657 0.153116 0.087 Uiso 1 1 calc R U . . .
H90 H 0.970601 0.489777 0.202648 0.087 Uiso 1 1 calc R U . . .
H91 H 0.935511 0.462049 0.155500 0.087 Uiso 1 1 calc R U . . .
C83 C 0.8767(5) 0.4548(3) 0.3413(3) 0.051(2) Uani 1 1 d . . . . .
H17 H 0.914683 0.483219 0.340086 0.061 Uiso 1 1 calc R U . . .
C84 C 0.9267(6) 0.4800(3) 0.4725(3) 0.055(2) Uani 1 1 d . . . . .
H18 H 0.971113 0.484678 0.448697 0.066 Uiso 1 1 calc R U . . .
C85 C 0.5348(6) 0.6654(3) 0.1070(3) 0.053(2) Uani 1 1 d . . . . .
H19 H 0.525059 0.630856 0.100962 0.064 Uiso 1 1 calc R U . . .
C86 C 0.3669(7) 0.8396(3) 0.0121(3) 0.061(3) Uani 1 1 d . . . . .
H20 H 0.390807 0.872322 0.008629 0.073 Uiso 1 1 calc R U . . .
C87 C 0.2793(6) 0.3567(3) 0.2221(3) 0.055(2) Uani 1 1 d . . . . .
H92 H 0.218693 0.350505 0.210430 0.082 Uiso 1 1 calc R U . . .
H93 H 0.311685 0.377384 0.198934 0.082 Uiso 1 1 calc R U . . .
H94 H 0.310454 0.324731 0.226264 0.082 Uiso 1 1 calc R U . . .
C88 C 0.4149(6) 0.7631(3) 0.5584(3) 0.056(2) Uani 1 1 d . . . . .
H95 H 0.412988 0.788530 0.583597 0.085 Uiso 1 1 calc R U . . .
H96 H 0.435138 0.778413 0.528418 0.085 Uiso 1 1 calc R U . . .
H97 H 0.355120 0.748963 0.553826 0.085 Uiso 1 1 calc R U . . .
C89 C 0.2337(7) 0.3861(3) 0.4830(3) 0.062(3) Uani 1 1 d . . . . .
H98 H 0.173658 0.378918 0.470874 0.094 Uiso 1 1 calc R U . . .
H99 H 0.274815 0.359813 0.472522 0.094 Uiso 1 1 calc R U . . .
H100 H 0.232353 0.387277 0.518039 0.094 Uiso 1 1 calc R U . . .
C90 C 0.6942(6) 0.8231(4) 0.5445(3) 0.061(3) Uani 1 1 d . . . . .
H101 H 0.680733 0.836718 0.576258 0.091 Uiso 1 1 calc R U . . .
H102 H 0.708298 0.787418 0.547258 0.091 Uiso 1 1 calc R U . . .
H103 H 0.745486 0.840917 0.530901 0.091 Uiso 1 1 calc R U . . .
C91 C 0.9283(6) 0.7565(4) 0.2621(4) 0.065(3) Uani 1 1 d . . . . .
H21 H 0.985915 0.770558 0.266445 0.077 Uiso 1 1 calc R U . . .
C92 C 0.2993(7) 0.7441(3) 0.0234(3) 0.062(3) Uani 1 1 d . . . . .
H22 H 0.276512 0.711091 0.026484 0.074 Uiso 1 1 calc R U . . .
C93 C 0.8566(6) 0.3672(3) 0.3485(4) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.880533 0.334522 0.352544 0.081 Uiso 1 1 calc R U . . .
C94 C 0.8197(7) 0.7170(4) 0.2126(4) 0.076(3) Uani 1 1 d . . . . .
H24 H 0.802031 0.704511 0.182274 0.091 Uiso 1 1 calc R U . . .
C95 C 0.9143(6) 0.4077(3) 0.3469(4) 0.057(2) Uani 1 1 d . . . . .
C96 C 0.2332(6) 0.5538(3) 0.5164(4) 0.060(3) Uani 1 1 d . . . . .
H104 H 0.192644 0.559494 0.543418 0.091 Uiso 1 1 calc R U . . .
H105 H 0.268200 0.584116 0.510499 0.091 Uiso 1 1 calc R U . . .
H106 H 0.198385 0.545481 0.487825 0.091 Uiso 1 1 calc R U . . .
C97 C 0.7600(7) 0.7148(4) 0.2505(3) 0.063(3) Uani 1 1 d . . . . .
H25 H 0.703392 0.699164 0.247001 0.075 Uiso 1 1 calc R U . . .
C98 C 0.8696(6) 0.7556(3) 0.2996(3) 0.053(2) Uani 1 1 d . . . . .
H26 H 0.887348 0.768497 0.329747 0.064 Uiso 1 1 calc R U . . .
C99 C 0.4990(6) 0.9045(3) 0.4656(3) 0.057(2) Uani 1 1 d . . . . .
H107 H 0.500192 0.940588 0.459136 0.085 Uiso 1 1 calc R U . . .
H108 H 0.437513 0.892301 0.463583 0.085 Uiso 1 1 calc R U . . .
H109 H 0.522536 0.898171 0.497768 0.085 Uiso 1 1 calc R U . . .
C100 C 0.5799(7) 0.7443(3) 0.0799(3) 0.069(3) Uani 1 1 d . . . . .
H27 H 0.600957 0.765578 0.055040 0.083 Uiso 1 1 calc R U . . .
C101 C 0.2231(6) 0.3590(5) 0.3679(4) 0.081(3) Uani 1 1 d . . . . .
H110 H 0.210392 0.330644 0.389045 0.121 Uiso 1 1 calc R U . . .
H111 H 0.191506 0.388779 0.379555 0.121 Uiso 1 1 calc R U . . .
H112 H 0.202954 0.351175 0.335394 0.121 Uiso 1 1 calc R U . . .
C102 C 0.5759(9) 0.6743(4) 0.0198(3) 0.082(3) Uani 1 1 d . . . . .
H113 H 0.560236 0.638652 0.019584 0.123 Uiso 1 1 calc R U . . .
H114 H 0.537524 0.692331 -0.002761 0.123 Uiso 1 1 calc R U . . .
H115 H 0.638433 0.678277 0.010282 0.123 Uiso 1 1 calc R U . . .
C103 C 0.9702(7) 0.5882(5) 0.2839(4) 0.087(4) Uani 1 1 d . . . . .
H116 H 0.943015 0.584920 0.252162 0.130 Uiso 1 1 calc R U . . .
H117 H 1.010680 0.617014 0.284126 0.130 Uiso 1 1 calc R U . . .
H118 H 1.003722 0.557713 0.291447 0.130 Uiso 1 1 calc R U . . .
C104 C 0.1599(6) 0.8379(4) 0.3521(3) 0.067(3) Uani 1 1 d . . . . .
H119 H 0.101334 0.851900 0.344139 0.101 Uiso 1 1 calc R U . . .
H120 H 0.154408 0.801637 0.356854 0.101 Uiso 1 1 calc R U . . .
H121 H 0.182112 0.853409 0.381562 0.101 Uiso 1 1 calc R U . . .
C105 C 0.3020(8) 0.7676(3) -0.0211(3) 0.070(3) Uani 1 1 d . . . . .
H28 H 0.280232 0.749913 -0.048236 0.084 Uiso 1 1 calc R U . . .
C106 C 0.9044(7) 0.7370(4) 0.2179(4) 0.074(3) Uani 1 1 d . . . . .
C108 C 0.3322(9) 0.8398(4) -0.0757(3) 0.088(4) Uani 1 1 d . . . . .
H122 H 0.358338 0.873311 -0.073141 0.132 Uiso 1 1 calc R U . . .
H123 H 0.366542 0.819861 -0.098649 0.132 Uiso 1 1 calc R U . . .
H124 H 0.270265 0.842507 -0.086617 0.132 Uiso 1 1 calc R U . . .
C109 C 0.0942(6) 0.6977(5) 0.3401(4) 0.083(3) Uani 1 1 d . . . . .
H125 H 0.097573 0.703450 0.374718 0.125 Uiso 1 1 calc R U . . .
H126 H 0.044617 0.717099 0.326733 0.125 Uiso 1 1 calc R U . . .
H127 H 0.084318 0.661994 0.333985 0.125 Uiso 1 1 calc R U . . .
C110 C 0.9722(7) 0.7367(6) 0.1757(4) 0.101(4) Uani 1 1 d . . . . .
H128 H 1.028162 0.752294 0.186072 0.151 Uiso 1 1 calc R U . . .
H129 H 0.983751 0.702069 0.165870 0.151 Uiso 1 1 calc R U . . .
H130 H 0.947449 0.755482 0.148706 0.151 Uiso 1 1 calc R U . . .
C111 C 1.0132(6) 0.4009(4) 0.3532(5) 0.094(4) Uani 1 1 d . . . . .
H131 H 1.042968 0.433502 0.350966 0.141 Uiso 1 1 calc R U . . .
H132 H 1.025096 0.386124 0.384690 0.141 Uiso 1 1 calc R U . . .
H133 H 1.036106 0.378665 0.328177 0.141 Uiso 1 1 calc R U . . .
O40 O 0.3245(4) 0.79197(19) 0.44166(18) 0.0489(14) Uani 1 1 d . . . . .
O41 O 0.5204(4) 0.62781(19) 0.27468(18) 0.0500(14) Uani 1 1 d . . . . .
O42 O 0.5248(4) 0.58912(18) 0.36764(17) 0.0427(13) Uani 1 1 d . . . . .
O43 O 0.3771(4) 0.61014(19) 0.41809(19) 0.0476(14) Uani 1 1 d . . . . .
O44 O 0.3454(4) 0.7065(2) 0.3852(2) 0.0634(17) Uani 1 1 d . . . . .


_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
O1 C8 1.426(8) . ?
O1 C6 1.427(8) . ?
O2 C46 1.405(8) . ?
O2 C22 1.445(8) . ?
O3 C8 1.397(8) . ?
O3 C35 1.451(8) . ?
O4 C46 1.409(9) . ?
O4 C51 1.438(8) . ?
O5 C20 1.411(8) . ?
O5 C15 1.411(8) . ?
O6 C45 1.425(8) . ?
O6 C42 1.449(8) . ?
O39 C45 1.392(8) . ?
O39 C34 1.447(8) . ?
O7 C26 1.414(8) . ?
O7 C40 1.445(8) . ?
O8 C88 1.405(9) . ?
O8 C12 1.432(8) . ?
O9 C30 1.396(8) . ?
O9 C52 1.437(8) . ?
O10 C67 1.410(9) . ?
O10 C44 1.430(8) . ?
O11 C30 1.413(9) . ?
O11 C25 1.447(8) . ?
O12 C23 1.410(9) . ?
O12 C11 1.454(8) . ?
O13 C23 1.394(9) . ?
O13 C41 1.465(8) . ?
O14 C101 1.422(10) . ?
O14 C21 1.436(8) . ?
O15 C15 1.422(8) . ?
O15 C19 1.424(8) . ?
O16 C14 1.254(8) . ?
O17 C71 1.411(9) . ?
O17 C17 1.446(8) . ?
O18 C37 1.430(9) . ?
O18 C68 1.447(9) . ?
O19 C26 1.418(9) . ?
O19 C24 1.454(9) . ?
O20 C61 1.402(9) . ?
O20 C77 1.423(9) . ?
O21 C31 1.409(8) . ?
O21 C87 1.425(9) . ?
O22 C109 1.398(10) . ?
O22 C39 1.408(9) . ?
O23 C16 1.211(8) . ?
O24 C43 1.412(9) . ?
O24 C90 1.431(10) . ?
O25 C36 1.213(8) . ?
O26 C7 1.224(9) . ?
O27 C18 1.401(8) . ?
O27 C99 1.436(9) . ?
O37 C49 1.435(8) . ?
O37 C74 1.444(9) . ?
N12 C10 1.335(10) . ?
N12 C38 1.420(10) . ?
N12 H64 0.8800 . ?
O29 C27 1.413(9) . ?
O29 C104 1.421(10) . ?
O38 C96 1.419(10) . ?
O38 C55 1.425(9) . ?
N10 C14 1.331(9) . ?
N10 C9 1.425(9) . ?
N10 H65 0.8800 . ?
O32 C10 1.255(9) . ?
O33 C13 1.222(9) . ?
N11 C13 1.354(9) . ?
N11 C29 1.416(10) . ?
N11 H66 0.8800 . ?
N9 C36 1.364(9) . ?
N9 C32 1.425(9) . ?
N9 H67 0.8800 . ?
O35 C33 1.388(9) . ?
O35 C89 1.433(9) . ?
N8 C16 1.356(9) . ?
N8 C47 1.441(9) . ?
N8 H68 0.8800 . ?
N6 C7 1.319(10) . ?
N6 C65 1.447(10) . ?
N6 H69 0.8800 . ?
O36 C48 1.213(9) . ?
N7 C48 1.342(9) . ?
N7 C28 1.421(9) . ?
N7 H70 0.8800 . ?
C6 C14 1.502(10) . ?
C6 C22 1.549(10) . ?
C6 H29 1.0000 . ?
C7 C42 1.547(10) . ?
C8 C31 1.528(10) . ?
C8 H30 1.0000 . ?
C9 C53 1.364(11) . ?
C9 C70 1.405(11) . ?
C10 C51 1.526(11) . ?
C11 C13 1.508(11) . ?
C11 C34 1.522(10) . ?
C11 H31 1.0000 . ?
C12 C34 1.520(10) . ?
C12 C61 1.532(10) . ?
C12 H32 1.0000 . ?
C15 C17 1.519(10) . ?
C15 H33 1.0000 . ?
C16 C19 1.530(10) . ?
C17 C27 1.515(10) . ?
C17 H34 1.0000 . ?
C18 C43 1.507(10) . ?
C18 C20 1.537(10) . ?
C18 H35 1.0000 . ?
C19 C52 1.499(10) . ?
C19 H36 1.0000 . ?
C20 C42 1.544(9) . ?
C20 H37 1.0000 . ?
C21 C22 1.503(10) . ?
C21 C31 1.517(10) . ?
C21 H38 1.0000 . ?
C22 H39 1.0000 . ?
C23 C61 1.537(10) . ?
C23 H40 1.0000 . ?
C24 C35 1.502(10) . ?
C24 C36 1.537(10) . ?
C24 H41 1.0000 . ?
C25 C40 1.500(10) . ?
C25 C48 1.528(11) . ?
C25 H42 1.0000 . ?
C26 C37 1.529(10) . ?
C26 H43 1.0000 . ?
C27 C52 1.529(10) . ?
C27 H44 1.0000 . ?
C28 C75 1.377(11) . ?
C28 C92 1.381(11) . ?
C29 C63 1.377(11) . ?
C29 C57 1.385(11) . ?
C30 C39 1.522(10) . ?
C30 H45 1.0000 . ?
C31 H46 1.0000 . ?
C32 C56 1.366(11) . ?
C32 C59 1.404(11) . ?
C33 C46 1.513(10) . ?
C33 C55 1.536(10) . ?
C33 H47 1.0000 . ?
C34 H48 1.0000 . ?
C35 C44 1.527(10) . ?
C35 H49 1.0000 . ?
C37 C44 1.506(10) . ?
C37 H50 1.0000 . ?
C38 C66 1.378(11) . ?
C38 C58 1.388(11) . ?
C39 C49 1.520(10) . ?
C39 H51 1.0000 . ?
C40 C49 1.546(10) . ?
C40 H52 1.0000 . ?
C41 C55 1.507(11) . ?
C41 C51 1.539(10) . ?
C41 H53 1.0000 . ?
C42 H54 1.0000 . ?
C43 C45 1.518(10) . ?
C43 H55 1.0000 . ?
C44 H56 1.0000 . ?
C45 H57 1.0000 . ?
C46 H58 1.0000 . ?
C47 C54 1.377(10) . ?
C47 C79 1.393(11) . ?
C49 H59 1.0000 . ?
C50 C76 1.369(11) . ?
C50 C59 1.369(11) . ?
C50 H1 0.9500 . ?
C51 H60 1.0000 . ?
C52 H61 1.0000 . ?
C53 C83 1.382(11) . ?
C53 H2 0.9500 . ?
C54 C85 1.385(11) . ?
C54 H3 0.9500 . ?
C55 H62 1.0000 . ?
C56 C69 1.388(12) . ?
C56 H4 0.9500 . ?
C57 C62 1.373(11) . ?
C57 H5 0.9500 . ?
C58 C60 1.370(11) . ?
C58 H6 0.9500 . ?
C59 H7 0.9500 . ?
C60 C64 1.417(12) . ?
C60 H8 0.9500 . ?
C61 H63 1.0000 . ?
C62 C73 1.384(12) . ?
C62 H9 0.9500 . ?
C63 C72 1.376(11) . ?
C63 H10 0.9500 . ?
C64 C84 1.376(12) . ?
C64 C81 1.488(12) . ?
C65 C98 1.364(12) . ?
C65 C97 1.404(12) . ?
C66 C84 1.380(12) . ?
C66 H11 0.9500 . ?
C67 H71 0.9800 . ?
C67 H72 0.9800 . ?
C67 H73 0.9800 . ?
C68 H74 0.9800 . ?
C68 H75 0.9800 . ?
C68 H76 0.9800 . ?
C69 C76 1.370(12) . ?
C69 H12 0.9500 . ?
C70 C93 1.382(11) . ?
C70 H13 0.9500 . ?
C71 H77 0.9800 . ?
C71 H78 0.9800 . ?
C71 H79 0.9800 . ?
C72 C73 1.381(12) . ?
C72 H14 0.9500 . ?
C73 C103 1.513(12) . ?
C74 H80 0.9800 . ?
C74 H81 0.9800 . ?
C74 H82 0.9800 . ?
C75 C86 1.394(11) . ?
C75 H15 0.9500 . ?
C76 C82 1.521(11) . ?
C77 H83 0.9800 . ?
C77 H84 0.9800 . ?
C77 H85 0.9800 . ?
C78 C105 1.360(13) . ?
C78 C86 1.378(12) . ?
C78 C108 1.507(13) . ?
C79 C100 1.378(12) . ?
C79 H16 0.9500 . ?
C80 C100 1.363(12) . ?
C80 C85 1.376(12) . ?
C80 C102 1.520(12) . ?
C81 H86 0.9800 . ?
C81 H87 0.9800 . ?
C81 H88 0.9800 . ?
C82 H89 0.9800 . ?
C82 H90 0.9800 . ?
C82 H91 0.9800 . ?
C83 C95 1.387(12) . ?
C83 H17 0.9500 . ?
C84 H18 0.9500 . ?
C85 H19 0.9500 . ?
C86 H20 0.9500 . ?
C87 H92 0.9800 . ?
C87 H93 0.9800 . ?
C87 H94 0.9800 . ?
C88 H95 0.9800 . ?
C88 H96 0.9800 . ?
C88 H97 0.9800 . ?
C89 H98 0.9800 . ?
C89 H99 0.9800 . ?
C89 H100 0.9800 . ?
C90 H101 0.9800 . ?
C90 H102 0.9800 . ?
C90 H103 0.9800 . ?
C91 C98 1.367(12) . ?
C91 C106 1.388(14) . ?
C91 H21 0.9500 . ?
C92 C105 1.393(12) . ?
C92 H22 0.9500 . ?
C93 C95 1.385(12) . ?
C93 H23 0.9500 . ?
C94 C106 1.385(14) . ?
C94 C97 1.388(13) . ?
C94 H24 0.9500 . ?
C95 C111 1.505(13) . ?
C96 H104 0.9800 . ?
C96 H105 0.9800 . ?
C96 H106 0.9800 . ?
C97 H25 0.9500 . ?
C98 H26 0.9500 . ?
C99 H107 0.9800 . ?
C99 H108 0.9800 . ?
C99 H109 0.9800 . ?
C100 H27 0.9500 . ?
C101 H110 0.9800 . ?
C101 H111 0.9800 . ?
C101 H112 0.9800 . ?
C102 H113 0.9800 . ?
C102 H114 0.9800 . ?
C102 H115 0.9800 . ?
C103 H116 0.9800 . ?
C103 H117 0.9800 . ?
C103 H118 0.9800 . ?
C104 H119 0.9800 . ?
C104 H120 0.9800 . ?
C104 H121 0.9800 . ?
C105 H28 0.9500 . ?
C106 C110 1.555(13) . ?
C108 H122 0.9800 . ?
C108 H123 0.9800 . ?
C108 H124 0.9800 . ?
C109 H125 0.9800 . ?
C109 H126 0.9800 . ?
C109 H127 0.9800 . ?
C110 H128 0.9800 . ?
C110 H129 0.9800 . ?
C110 H130 0.9800 . ?
C111 H131 0.9800 . ?
C111 H132 0.9800 . ?
C111 H133 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 O1 C6 115.2(5) . . ?
C46 O2 C22 116.8(5) . . ?
C8 O3 C35 116.2(5) . . ?
C46 O4 C51 114.6(5) . . ?
C20 O5 C15 117.0(5) . . ?
C45 O6 C42 115.0(5) . . ?
C45 O39 C34 117.0(5) . . ?
C26 O7 C40 120.8(5) . . ?
C88 O8 C12 115.4(6) . . ?
C30 O9 C52 119.1(5) . . ?
C67 O10 C44 113.8(5) . . ?
C30 O11 C25 112.9(5) . . ?
C23 O12 C11 114.4(5) . . ?
C23 O13 C41 115.3(5) . . ?
C101 O14 C21 116.3(6) . . ?
C15 O15 C19 110.7(5) . . ?
C71 O17 C17 115.5(5) . . ?
C37 O18 C68 113.0(6) . . ?
C26 O19 C24 112.2(5) . . ?
C61 O20 C77 113.8(6) . . ?
C31 O21 C87 113.5(6) . . ?
C109 O22 C39 115.8(7) . . ?
C43 O24 C90 112.1(6) . . ?
C18 O27 C99 115.5(6) . . ?
C49 O37 C74 112.3(6) . . ?
C10 N12 C38 128.4(7) . . ?
C10 N12 H64 115.8 . . ?
C38 N12 H64 115.8 . . ?
C27 O29 C104 116.2(6) . . ?
C96 O38 C55 114.0(6) . . ?
C14 N10 C9 127.3(6) . . ?
C14 N10 H65 116.4 . . ?
C9 N10 H65 116.4 . . ?
C13 N11 C29 129.6(7) . . ?
C13 N11 H66 115.2 . . ?
C29 N11 H66 115.2 . . ?
C36 N9 C32 122.8(6) . . ?
C36 N9 H67 118.6 . . ?
C32 N9 H67 118.6 . . ?
C33 O35 C89 111.7(7) . . ?
C16 N8 C47 124.1(6) . . ?
C16 N8 H68 118.0 . . ?
C47 N8 H68 118.0 . . ?
C7 N6 C65 130.6(7) . . ?
C7 N6 H69 114.7 . . ?
C65 N6 H69 114.7 . . ?
C48 N7 C28 127.9(7) . . ?
C48 N7 H70 116.1 . . ?
C28 N7 H70 116.1 . . ?
O1 C6 C14 105.5(5) . . ?
O1 C6 C22 110.8(5) . . ?
C14 C6 C22 111.1(6) . . ?
O1 C6 H29 109.8 . . ?
C14 C6 H29 109.8 . . ?
C22 C6 H29 109.8 . . ?
O26 C7 N6 126.4(8) . . ?
O26 C7 C42 119.5(7) . . ?
N6 C7 C42 114.1(7) . . ?
O3 C8 O1 111.8(5) . . ?
O3 C8 C31 110.0(5) . . ?
O1 C8 C31 108.3(5) . . ?
O3 C8 H30 108.9 . . ?
O1 C8 H30 108.9 . . ?
C31 C8 H30 108.9 . . ?
C53 C9 C70 119.5(7) . . ?
C53 C9 N10 122.7(7) . . ?
C70 C9 N10 117.6(7) . . ?
O32 C10 N12 124.5(7) . . ?
O32 C10 C51 120.1(7) . . ?
N12 C10 C51 115.4(7) . . ?
O12 C11 C13 105.0(6) . . ?
O12 C11 C34 107.2(6) . . ?
C13 C11 C34 114.9(6) . . ?
O12 C11 H31 109.9 . . ?
C13 C11 H31 109.9 . . ?
C34 C11 H31 109.9 . . ?
O8 C12 C34 109.6(6) . . ?
O8 C12 C61 105.8(5) . . ?
C34 C12 C61 112.8(6) . . ?
O8 C12 H32 109.5 . . ?
C34 C12 H32 109.5 . . ?
C61 C12 H32 109.5 . . ?
O33 C13 N11 123.3(7) . . ?
O33 C13 C11 122.0(7) . . ?
N11 C13 C11 114.7(7) . . ?
O16 C14 N10 123.1(6) . . ?
O16 C14 C6 121.3(6) . . ?
N10 C14 C6 115.6(6) . . ?
O5 C15 O15 111.6(6) . . ?
O5 C15 C17 109.1(6) . . ?
O15 C15 C17 107.7(6) . . ?
O5 C15 H33 109.4 . . ?
O15 C15 H33 109.4 . . ?
C17 C15 H33 109.4 . . ?
O23 C16 N8 123.7(7) . . ?
O23 C16 C19 122.1(6) . . ?
N8 C16 C19 114.0(6) . . ?
O17 C17 C27 107.9(6) . . ?
O17 C17 C15 109.4(6) . . ?
C27 C17 C15 112.2(6) . . ?
O17 C17 H34 109.1 . . ?
C27 C17 H34 109.1 . . ?
C15 C17 H34 109.1 . . ?
O27 C18 C43 112.3(6) . . ?
O27 C18 C20 105.6(6) . . ?
C43 C18 C20 111.5(6) . . ?
O27 C18 H35 109.1 . . ?
C43 C18 H35 109.1 . . ?
C20 C18 H35 109.1 . . ?
O15 C19 C52 112.7(5) . . ?
O15 C19 C16 106.9(5) . . ?
C52 C19 C16 109.1(6) . . ?
O15 C19 H36 109.4 . . ?
C52 C19 H36 109.4 . . ?
C16 C19 H36 109.4 . . ?
O5 C20 C18 108.4(5) . . ?
O5 C20 C42 108.4(5) . . ?
C18 C20 C42 112.8(6) . . ?
O5 C20 H37 109.1 . . ?
C18 C20 H37 109.1 . . ?
C42 C20 H37 109.1 . . ?
O14 C21 C22 104.7(5) . . ?
O14 C21 C31 111.4(5) . . ?
C22 C21 C31 111.7(6) . . ?
O14 C21 H38 109.7 . . ?
C22 C21 H38 109.7 . . ?
C31 C21 H38 109.7 . . ?
O2 C22 C21 109.4(5) . . ?
O2 C22 C6 106.4(5) . . ?
C21 C22 C6 114.0(5) . . ?
O2 C22 H39 108.9 . . ?
C21 C22 H39 108.9 . . ?
C6 C22 H39 108.9 . . ?
O13 C23 O12 112.1(6) . . ?
O13 C23 C61 110.9(6) . . ?
O12 C23 C61 111.4(6) . . ?
O13 C23 H40 107.4 . . ?
O12 C23 H40 107.4 . . ?
C61 C23 H40 107.4 . . ?
O19 C24 C35 110.3(6) . . ?
O19 C24 C36 102.7(5) . . ?
C35 C24 C36 112.0(6) . . ?
O19 C24 H41 110.5 . . ?
C35 C24 H41 110.5 . . ?
C36 C24 H41 110.5 . . ?
O11 C25 C40 111.3(6) . . ?
O11 C25 C48 103.9(6) . . ?
C40 C25 C48 115.5(6) . . ?
O11 C25 H42 108.6 . . ?
C40 C25 H42 108.6 . . ?
C48 C25 H42 108.6 . . ?
O7 C26 O19 103.9(6) . . ?
O7 C26 C37 114.4(6) . . ?
O19 C26 C37 108.0(6) . . ?
O7 C26 H43 110.1 . . ?
O19 C26 H43 110.1 . . ?
C37 C26 H43 110.1 . . ?
O29 C27 C17 112.9(6) . . ?
O29 C27 C52 106.7(6) . . ?
C17 C27 C52 111.4(6) . . ?
O29 C27 H44 108.6 . . ?
C17 C27 H44 108.6 . . ?
C52 C27 H44 108.6 . . ?
C75 C28 C92 119.2(7) . . ?
C75 C28 N7 117.3(7) . . ?
C92 C28 N7 123.5(7) . . ?
C63 C29 C57 119.0(7) . . ?
C63 C29 N11 122.5(7) . . ?
C57 C29 N11 118.5(7) . . ?
O9 C30 O11 111.1(6) . . ?
O9 C30 C39 105.7(6) . . ?
O11 C30 C39 110.2(6) . . ?
O9 C30 H45 109.9 . . ?
O11 C30 H45 109.9 . . ?
C39 C30 H45 109.9 . . ?
O21 C31 C21 107.8(5) . . ?
O21 C31 C8 112.2(6) . . ?
C21 C31 C8 111.0(6) . . ?
O21 C31 H46 108.6 . . ?
C21 C31 H46 108.6 . . ?
C8 C31 H46 108.6 . . ?
C56 C32 C59 119.2(7) . . ?
C56 C32 N9 121.0(7) . . ?
C59 C32 N9 119.7(7) . . ?
O35 C33 C46 113.9(6) . . ?
O35 C33 C55 109.3(6) . . ?
C46 C33 C55 109.7(6) . . ?
O35 C33 H47 107.9 . . ?
C46 C33 H47 107.9 . . ?
C55 C33 H47 107.9 . . ?
O39 C34 C12 104.8(6) . . ?
O39 C34 C11 112.8(6) . . ?
C12 C34 C11 110.5(6) . . ?
O39 C34 H48 109.5 . . ?
C12 C34 H48 109.5 . . ?
C11 C34 H48 109.5 . . ?
O3 C35 C24 109.8(6) . . ?
O3 C35 C44 107.1(5) . . ?
C24 C35 C44 111.7(6) . . ?
O3 C35 H49 109.4 . . ?
C24 C35 H49 109.4 . . ?
C44 C35 H49 109.4 . . ?
O25 C36 N9 124.4(7) . . ?
O25 C36 C24 121.3(6) . . ?
N9 C36 C24 114.3(6) . . ?
O18 C37 C44 105.9(6) . . ?
O18 C37 C26 112.5(6) . . ?
C44 C37 C26 112.3(6) . . ?
O18 C37 H50 108.6 . . ?
C44 C37 H50 108.6 . . ?
C26 C37 H50 108.6 . . ?
C66 C38 C58 119.0(7) . . ?
C66 C38 N12 117.5(7) . . ?
C58 C38 N12 123.5(7) . . ?
O22 C39 C49 110.9(6) . . ?
O22 C39 C30 109.5(6) . . ?
C49 C39 C30 109.0(6) . . ?
O22 C39 H51 109.1 . . ?
C49 C39 H51 109.1 . . ?
C30 C39 H51 109.1 . . ?
O7 C40 C25 108.8(6) . . ?
O7 C40 C49 104.1(5) . . ?
C25 C40 C49 109.4(6) . . ?
O7 C40 H52 111.4 . . ?
C25 C40 H52 111.4 . . ?
C49 C40 H52 111.4 . . ?
O13 C41 C55 107.3(6) . . ?
O13 C41 C51 110.9(6) . . ?
C55 C41 C51 113.7(6) . . ?
O13 C41 H53 108.2 . . ?
C55 C41 H53 108.2 . . ?
C51 C41 H53 108.2 . . ?
O6 C42 C20 111.7(6) . . ?
O6 C42 C7 104.5(6) . . ?
C20 C42 C7 111.1(6) . . ?
O6 C42 H54 109.8 . . ?
C20 C42 H54 109.8 . . ?
C7 C42 H54 109.8 . . ?
O24 C43 C18 107.9(6) . . ?
O24 C43 C45 112.8(6) . . ?
C18 C43 C45 111.1(6) . . ?
O24 C43 H55 108.3 . . ?
C18 C43 H55 108.3 . . ?
C45 C43 H55 108.3 . . ?
O10 C44 C37 109.7(6) . . ?
O10 C44 C35 107.9(5) . . ?
C37 C44 C35 110.1(6) . . ?
O10 C44 H56 109.7 . . ?
C37 C44 H56 109.7 . . ?
C35 C44 H56 109.7 . . ?
O39 C45 O6 111.3(6) . . ?
O39 C45 C43 108.9(6) . . ?
O6 C45 C43 107.0(6) . . ?
O39 C45 H57 109.9 . . ?
O6 C45 H57 109.9 . . ?
C43 C45 H57 109.9 . . ?
O2 C46 O4 110.7(5) . . ?
O2 C46 C33 109.8(6) . . ?
O4 C46 C33 110.2(6) . . ?
O2 C46 H58 108.7 . . ?
O4 C46 H58 108.7 . . ?
C33 C46 H58 108.7 . . ?
C54 C47 C79 119.8(7) . . ?
C54 C47 N8 118.8(7) . . ?
C79 C47 N8 121.3(7) . . ?
O36 C48 N7 125.4(7) . . ?
O36 C48 C25 121.1(7) . . ?
N7 C48 C25 113.4(7) . . ?
O37 C49 C39 110.3(6) . . ?
O37 C49 C40 109.0(5) . . ?
C39 C49 C40 109.5(6) . . ?
O37 C49 H59 109.3 . . ?
C39 C49 H59 109.3 . . ?
C40 C49 H59 109.3 . . ?
C76 C50 C59 121.7(8) . . ?
C76 C50 H1 119.1 . . ?
C59 C50 H1 119.1 . . ?
O4 C51 C10 100.6(5) . . ?
O4 C51 C41 111.8(6) . . ?
C10 C51 C41 111.9(6) . . ?
O4 C51 H60 110.7 . . ?
C10 C51 H60 110.7 . . ?
C41 C51 H60 110.7 . . ?
O9 C52 C19 104.3(5) . . ?
O9 C52 C27 109.1(6) . . ?
C19 C52 C27 113.3(6) . . ?
O9 C52 H61 110.0 . . ?
C19 C52 H61 110.0 . . ?
C27 C52 H61 110.0 . . ?
C9 C53 C83 120.1(7) . . ?
C9 C53 H2 119.9 . . ?
C83 C53 H2 119.9 . . ?
C47 C54 C85 118.1(7) . . ?
C47 C54 H3 120.9 . . ?
C85 C54 H3 120.9 . . ?
O38 C55 C41 108.0(6) . . ?
O38 C55 C33 107.5(6) . . ?
C41 C55 C33 109.7(6) . . ?
O38 C55 H62 110.5 . . ?
C41 C55 H62 110.5 . . ?
C33 C55 H62 110.5 . . ?
C32 C56 C69 120.0(8) . . ?
C32 C56 H4 120.0 . . ?
C69 C56 H4 120.0 . . ?
C62 C57 C29 120.1(8) . . ?
C62 C57 H5 119.9 . . ?
C29 C57 H5 119.9 . . ?
C60 C58 C38 119.8(8) . . ?
C60 C58 H6 120.1 . . ?
C38 C58 H6 120.1 . . ?
C50 C59 C32 119.4(7) . . ?
C50 C59 H7 120.3 . . ?
C32 C59 H7 120.3 . . ?
C58 C60 C64 122.1(8) . . ?
C58 C60 H8 119.0 . . ?
C64 C60 H8 119.0 . . ?
O20 C61 C12 106.6(6) . . ?
O20 C61 C23 114.1(6) . . ?
C12 C61 C23 114.1(6) . . ?
O20 C61 H63 107.2 . . ?
C12 C61 H63 107.2 . . ?
C23 C61 H63 107.2 . . ?
C57 C62 C73 122.3(8) . . ?
C57 C62 H9 118.9 . . ?
C73 C62 H9 118.9 . . ?
C72 C63 C29 119.4(8) . . ?
C72 C63 H10 120.3 . . ?
C29 C63 H10 120.3 . . ?
C84 C64 C60 116.3(7) . . ?
C84 C64 C81 123.7(8) . . ?
C60 C64 C81 120.0(8) . . ?
C98 C65 C97 120.2(8) . . ?
C98 C65 N6 118.6(8) . . ?
C97 C65 N6 121.2(8) . . ?
C38 C66 C84 120.8(8) . . ?
C38 C66 H11 119.6 . . ?
C84 C66 H11 119.6 . . ?
O10 C67 H71 109.5 . . ?
O10 C67 H72 109.5 . . ?
H71 C67 H72 109.5 . . ?
O10 C67 H73 109.5 . . ?
H71 C67 H73 109.5 . . ?
H72 C67 H73 109.5 . . ?
O18 C68 H74 109.5 . . ?
O18 C68 H75 109.5 . . ?
H74 C68 H75 109.5 . . ?
O18 C68 H76 109.5 . . ?
H74 C68 H76 109.5 . . ?
H75 C68 H76 109.5 . . ?
C76 C69 C56 121.0(8) . . ?
C76 C69 H12 119.5 . . ?
C56 C69 H12 119.5 . . ?
C93 C70 C9 119.3(8) . . ?
C93 C70 H13 120.4 . . ?
C9 C70 H13 120.4 . . ?
O17 C71 H77 109.5 . . ?
O17 C71 H78 109.5 . . ?
H77 C71 H78 109.5 . . ?
O17 C71 H79 109.5 . . ?
H77 C71 H79 109.5 . . ?
H78 C71 H79 109.5 . . ?
C63 C72 C73 123.1(8) . . ?
C63 C72 H14 118.4 . . ?
C73 C72 H14 118.4 . . ?
C72 C73 C62 116.0(7) . . ?
C72 C73 C103 124.7(9) . . ?
C62 C73 C103 119.3(8) . . ?
O37 C74 H80 109.5 . . ?
O37 C74 H81 109.5 . . ?
H80 C74 H81 109.5 . . ?
O37 C74 H82 109.5 . . ?
H80 C74 H82 109.5 . . ?
H81 C74 H82 109.5 . . ?
C28 C75 C86 120.6(8) . . ?
C28 C75 H15 119.7 . . ?
C86 C75 H15 119.7 . . ?
C50 C76 C69 118.7(7) . . ?
C50 C76 C82 120.9(8) . . ?
C69 C76 C82 120.4(7) . . ?
O20 C77 H83 109.5 . . ?
O20 C77 H84 109.5 . . ?
H83 C77 H84 109.5 . . ?
O20 C77 H85 109.5 . . ?
H83 C77 H85 109.5 . . ?
H84 C77 H85 109.5 . . ?
C105 C78 C86 118.0(8) . . ?
C105 C78 C108 121.3(9) . . ?
C86 C78 C108 120.7(8) . . ?
C100 C79 C47 119.7(8) . . ?
C100 C79 H16 120.2 . . ?
C47 C79 H16 120.2 . . ?
C100 C80 C85 117.3(8) . . ?
C100 C80 C102 121.3(8) . . ?
C85 C80 C102 121.3(8) . . ?
C64 C81 H86 109.5 . . ?
C64 C81 H87 109.5 . . ?
H86 C81 H87 109.5 . . ?
C64 C81 H88 109.5 . . ?
H86 C81 H88 109.5 . . ?
H87 C81 H88 109.5 . . ?
C76 C82 H89 109.5 . . ?
C76 C82 H90 109.5 . . ?
H89 C82 H90 109.5 . . ?
C76 C82 H91 109.5 . . ?
H89 C82 H91 109.5 . . ?
H90 C82 H91 109.5 . . ?
C53 C83 C95 121.9(8) . . ?
C53 C83 H17 119.0 . . ?
C95 C83 H17 119.0 . . ?
C64 C84 C66 122.0(8) . . ?
C64 C84 H18 119.0 . . ?
C66 C84 H18 119.0 . . ?
C80 C85 C54 123.1(7) . . ?
C80 C85 H19 118.4 . . ?
C54 C85 H19 118.4 . . ?
C78 C86 C75 120.5(8) . . ?
C78 C86 H20 119.7 . . ?
C75 C86 H20 119.7 . . ?
O21 C87 H92 109.5 . . ?
O21 C87 H93 109.5 . . ?
H92 C87 H93 109.5 . . ?
O21 C87 H94 109.5 . . ?
H92 C87 H94 109.5 . . ?
H93 C87 H94 109.5 . . ?
O8 C88 H95 109.5 . . ?
O8 C88 H96 109.5 . . ?
H95 C88 H96 109.5 . . ?
O8 C88 H97 109.5 . . ?
H95 C88 H97 109.5 . . ?
H96 C88 H97 109.5 . . ?
O35 C89 H98 109.5 . . ?
O35 C89 H99 109.5 . . ?
H98 C89 H99 109.5 . . ?
O35 C89 H100 109.5 . . ?
H98 C89 H100 109.5 . . ?
H99 C89 H100 109.5 . . ?
O24 C90 H101 109.5 . . ?
O24 C90 H102 109.5 . . ?
H101 C90 H102 109.5 . . ?
O24 C90 H103 109.5 . . ?
H101 C90 H103 109.5 . . ?
H102 C90 H103 109.5 . . ?
C98 C91 C106 120.6(9) . . ?
C98 C91 H21 119.7 . . ?
C106 C91 H21 119.7 . . ?
C28 C92 C105 118.8(8) . . ?
C28 C92 H22 120.6 . . ?
C105 C92 H22 120.6 . . ?
C70 C93 C95 121.8(8) . . ?
C70 C93 H23 119.1 . . ?
C95 C93 H23 119.1 . . ?
C106 C94 C97 121.9(10) . . ?
C106 C94 H24 119.1 . . ?
C97 C94 H24 119.1 . . ?
C93 C95 C83 117.3(8) . . ?
C93 C95 C111 121.1(8) . . ?
C83 C95 C111 121.6(8) . . ?
O38 C96 H104 109.5 . . ?
O38 C96 H105 109.5 . . ?
H104 C96 H105 109.5 . . ?
O38 C96 H106 109.5 . . ?
H104 C96 H106 109.5 . . ?
H105 C96 H106 109.5 . . ?
C94 C97 C65 117.9(9) . . ?
C94 C97 H25 121.1 . . ?
C65 C97 H25 121.1 . . ?
C65 C98 C91 121.0(9) . . ?
C65 C98 H26 119.5 . . ?
C91 C98 H26 119.5 . . ?
O27 C99 H107 109.5 . . ?
O27 C99 H108 109.5 . . ?
H107 C99 H108 109.5 . . ?
O27 C99 H109 109.5 . . ?
H107 C99 H109 109.5 . . ?
H108 C99 H109 109.5 . . ?
C80 C100 C79 121.8(9) . . ?
C80 C100 H27 119.1 . . ?
C79 C100 H27 119.1 . . ?
O14 C101 H110 109.5 . . ?
O14 C101 H111 109.5 . . ?
H110 C101 H111 109.5 . . ?
O14 C101 H112 109.5 . . ?
H110 C101 H112 109.5 . . ?
H111 C101 H112 109.5 . . ?
C80 C102 H113 109.5 . . ?
C80 C102 H114 109.5 . . ?
H113 C102 H114 109.5 . . ?
C80 C102 H115 109.5 . . ?
H113 C102 H115 109.5 . . ?
H114 C102 H115 109.5 . . ?
C73 C103 H116 109.5 . . ?
C73 C103 H117 109.5 . . ?
H116 C103 H117 109.5 . . ?
C73 C103 H118 109.5 . . ?
H116 C103 H118 109.5 . . ?
H117 C103 H118 109.5 . . ?
O29 C104 H119 109.5 . . ?
O29 C104 H120 109.5 . . ?
H119 C104 H120 109.5 . . ?
O29 C104 H121 109.5 . . ?
H119 C104 H121 109.5 . . ?
H120 C104 H121 109.5 . . ?
C78 C105 C92 122.8(9) . . ?
C78 C105 H28 118.6 . . ?
C92 C105 H28 118.6 . . ?
C94 C106 C91 118.3(9) . . ?
C94 C106 C110 121.1(10) . . ?
C91 C106 C110 120.6(10) . . ?
C78 C108 H122 109.5 . . ?
C78 C108 H123 109.5 . . ?
H122 C108 H123 109.5 . . ?
C78 C108 H124 109.5 . . ?
H122 C108 H124 109.5 . . ?
H123 C108 H124 109.5 . . ?
O22 C109 H125 109.5 . . ?
O22 C109 H126 109.5 . . ?
H125 C109 H126 109.5 . . ?
O22 C109 H127 109.5 . . ?
H125 C109 H127 109.5 . . ?
H126 C109 H127 109.5 . . ?
C106 C110 H128 109.5 . . ?
C106 C110 H129 109.5 . . ?
H128 C110 H129 109.5 . . ?
C106 C110 H130 109.5 . . ?
H128 C110 H130 109.5 . . ?
H129 C110 H130 109.5 . . ?
C95 C111 H131 109.5 . . ?
C95 C111 H132 109.5 . . ?
H131 C111 H132 109.5 . . ?
C95 C111 H133 109.5 . . ?
H131 C111 H133 109.5 . . ?
H132 C111 H133 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 O1 C6 C14 176.4(5) . . . . ?
C8 O1 C6 C22 56.0(7) . . . . ?
C65 N6 C7 O26 6.7(12) . . . . ?
C65 N6 C7 C42 -170.3(7) . . . . ?
C35 O3 C8 O1 111.1(6) . . . . ?
C35 O3 C8 C31 -128.5(6) . . . . ?
C6 O1 C8 O3 58.3(7) . . . . ?
C6 O1 C8 C31 -63.1(7) . . . . ?
C14 N10 C9 C53 -33.6(12) . . . . ?
C14 N10 C9 C70 151.3(8) . . . . ?
C38 N12 C10 O32 3.8(12) . . . . ?
C38 N12 C10 C51 -173.0(6) . . . . ?
C23 O12 C11 C13 -170.7(6) . . . . ?
C23 O12 C11 C34 66.7(7) . . . . ?
C88 O8 C12 C34 107.0(7) . . . . ?
C88 O8 C12 C61 -131.1(7) . . . . ?
C29 N11 C13 O33 0.0(11) . . . . ?
C29 N11 C13 C11 -178.8(6) . . . . ?
O12 C11 C13 O33 -73.4(8) . . . . ?
C34 C11 C13 O33 44.0(9) . . . . ?
O12 C11 C13 N11 105.4(6) . . . . ?
C34 C11 C13 N11 -137.2(6) . . . . ?
C9 N10 C14 O16 -9.9(11) . . . . ?
C9 N10 C14 C6 172.1(7) . . . . ?
O1 C6 C14 O16 142.9(6) . . . . ?
C22 C6 C14 O16 -96.9(7) . . . . ?
O1 C6 C14 N10 -39.0(8) . . . . ?
C22 C6 C14 N10 81.1(7) . . . . ?
C20 O5 C15 O15 97.0(7) . . . . ?
C20 O5 C15 C17 -144.0(6) . . . . ?
C19 O15 C15 O5 52.9(7) . . . . ?
C19 O15 C15 C17 -66.9(7) . . . . ?
C47 N8 C16 O23 -6.0(11) . . . . ?
C47 N8 C16 C19 169.4(6) . . . . ?
C71 O17 C17 C27 -111.9(7) . . . . ?
C71 O17 C17 C15 125.8(7) . . . . ?
O5 C15 C17 O17 58.0(7) . . . . ?
O15 C15 C17 O17 179.4(5) . . . . ?
O5 C15 C17 C27 -61.7(8) . . . . ?
O15 C15 C17 C27 59.6(7) . . . . ?
C99 O27 C18 C43 -90.7(7) . . . . ?
C99 O27 C18 C20 147.5(6) . . . . ?
C15 O15 C19 C52 62.1(7) . . . . ?
C15 O15 C19 C16 -178.0(6) . . . . ?
O23 C16 C19 O15 -77.1(8) . . . . ?
N8 C16 C19 O15 107.4(6) . . . . ?
O23 C16 C19 C52 45.0(9) . . . . ?
N8 C16 C19 C52 -130.4(6) . . . . ?
C15 O5 C20 C18 94.2(6) . . . . ?
C15 O5 C20 C42 -143.0(6) . . . . ?
O27 C18 C20 O5 -74.1(6) . . . . ?
C43 C18 C20 O5 163.6(5) . . . . ?
O27 C18 C20 C42 165.9(6) . . . . ?
C43 C18 C20 C42 43.6(8) . . . . ?
C101 O14 C21 C22 154.1(7) . . . . ?
C101 O14 C21 C31 -85.1(8) . . . . ?
C46 O2 C22 C21 101.1(6) . . . . ?
C46 O2 C22 C6 -135.2(6) . . . . ?
O14 C21 C22 O2 -75.9(6) . . . . ?
C31 C21 C22 O2 163.4(5) . . . . ?
O14 C21 C22 C6 165.0(5) . . . . ?
C31 C21 C22 C6 44.4(8) . . . . ?
O1 C6 C22 O2 -166.0(5) . . . . ?
C14 C6 C22 O2 77.0(7) . . . . ?
O1 C6 C22 C21 -45.3(7) . . . . ?
C14 C6 C22 C21 -162.3(6) . . . . ?
C41 O13 C23 O12 95.8(7) . . . . ?
C41 O13 C23 C61 -139.0(6) . . . . ?
C11 O12 C23 O13 67.3(7) . . . . ?
C11 O12 C23 C61 -57.6(8) . . . . ?
C26 O19 C24 C35 62.8(7) . . . . ?
C26 O19 C24 C36 -177.7(5) . . . . ?
C30 O11 C25 C40 59.8(8) . . . . ?
C30 O11 C25 C48 -175.3(6) . . . . ?
C40 O7 C26 O19 169.4(5) . . . . ?
C40 O7 C26 C37 -73.1(8) . . . . ?
C24 O19 C26 O7 58.7(6) . . . . ?
C24 O19 C26 C37 -63.2(7) . . . . ?
C104 O29 C27 C17 -97.5(8) . . . . ?
C104 O29 C27 C52 139.8(7) . . . . ?
O17 C17 C27 O29 72.9(7) . . . . ?
C15 C17 C27 O29 -166.5(6) . . . . ?
O17 C17 C27 C52 -167.1(6) . . . . ?
C15 C17 C27 C52 -46.5(8) . . . . ?
C48 N7 C28 C75 163.5(8) . . . . ?
C48 N7 C28 C92 -15.8(13) . . . . ?
C13 N11 C29 C63 20.2(11) . . . . ?
C13 N11 C29 C57 -160.5(7) . . . . ?
C52 O9 C30 O11 91.3(7) . . . . ?
C52 O9 C30 C39 -149.2(6) . . . . ?
C25 O11 C30 O9 55.9(7) . . . . ?
C25 O11 C30 C39 -60.9(7) . . . . ?
C87 O21 C31 C21 -168.0(6) . . . . ?
C87 O21 C31 C8 69.4(7) . . . . ?
O14 C21 C31 O21 69.1(7) . . . . ?
C22 C21 C31 O21 -174.2(5) . . . . ?
O14 C21 C31 C8 -167.6(5) . . . . ?
C22 C21 C31 C8 -51.0(7) . . . . ?
O3 C8 C31 O21 56.9(7) . . . . ?
O1 C8 C31 O21 179.4(5) . . . . ?
O3 C8 C31 C21 -63.8(7) . . . . ?
O1 C8 C31 C21 58.7(7) . . . . ?
C36 N9 C32 C56 113.8(8) . . . . ?
C36 N9 C32 C59 -63.1(9) . . . . ?
C89 O35 C33 C46 93.8(7) . . . . ?
C89 O35 C33 C55 -143.2(6) . . . . ?
C45 O39 C34 C12 159.9(6) . . . . ?
C45 O39 C34 C11 -79.8(8) . . . . ?
O8 C12 C34 O39 -71.5(7) . . . . ?
C61 C12 C34 O39 170.9(6) . . . . ?
O8 C12 C34 C11 166.7(6) . . . . ?
C61 C12 C34 C11 49.0(8) . . . . ?
O12 C11 C34 O39 -177.0(6) . . . . ?
C13 C11 C34 O39 66.8(8) . . . . ?
O12 C11 C34 C12 -60.0(7) . . . . ?
C13 C11 C34 C12 -176.2(6) . . . . ?
C8 O3 C35 C24 -97.5(6) . . . . ?
C8 O3 C35 C44 141.0(5) . . . . ?
O19 C24 C35 O3 -172.7(5) . . . . ?
C36 C24 C35 O3 73.6(7) . . . . ?
O19 C24 C35 C44 -54.0(7) . . . . ?
C36 C24 C35 C44 -167.7(6) . . . . ?
C32 N9 C36 O25 3.0(11) . . . . ?
C32 N9 C36 C24 -176.6(6) . . . . ?
O19 C24 C36 O25 -82.5(8) . . . . ?
C35 C24 C36 O25 35.8(9) . . . . ?
O19 C24 C36 N9 97.1(7) . . . . ?
C35 C24 C36 N9 -144.6(6) . . . . ?
C68 O18 C37 C44 -155.7(6) . . . . ?
C68 O18 C37 C26 81.2(7) . . . . ?
O7 C26 C37 O18 62.1(8) . . . . ?
O19 C26 C37 O18 177.3(5) . . . . ?
O7 C26 C37 C44 -57.3(8) . . . . ?
O19 C26 C37 C44 57.8(7) . . . . ?
C10 N12 C38 C66 -172.4(7) . . . . ?
C10 N12 C38 C58 7.8(11) . . . . ?
C109 O22 C39 C49 -105.2(8) . . . . ?
C109 O22 C39 C30 134.5(8) . . . . ?
O9 C30 C39 O22 60.5(7) . . . . ?
O11 C30 C39 O22 -179.4(5) . . . . ?
O9 C30 C39 C49 -61.1(7) . . . . ?
O11 C30 C39 C49 59.1(8) . . . . ?
C26 O7 C40 C25 -99.4(7) . . . . ?
C26 O7 C40 C49 144.1(6) . . . . ?
O11 C25 C40 O7 -168.3(5) . . . . ?
C48 C25 C40 O7 73.5(8) . . . . ?
O11 C25 C40 C49 -55.2(8) . . . . ?
C48 C25 C40 C49 -173.4(6) . . . . ?
C23 O13 C41 C55 153.3(6) . . . . ?
C23 O13 C41 C51 -81.9(7) . . . . ?
C45 O6 C42 C20 55.6(7) . . . . ?
C45 O6 C42 C7 175.7(5) . . . . ?
O5 C20 C42 O6 -163.1(5) . . . . ?
C18 C20 C42 O6 -43.0(8) . . . . ?
O5 C20 C42 C7 80.7(7) . . . . ?
C18 C20 C42 C7 -159.3(6) . . . . ?
O26 C7 C42 O6 156.8(6) . . . . ?
N6 C7 C42 O6 -25.9(7) . . . . ?
O26 C7 C42 C20 -82.6(8) . . . . ?
N6 C7 C42 C20 94.6(7) . . . . ?
C90 O24 C43 C18 -170.4(6) . . . . ?
C90 O24 C43 C45 66.4(8) . . . . ?
O27 C18 C43 O24 64.0(8) . . . . ?
C20 C18 C43 O24 -177.6(6) . . . . ?
O27 C18 C43 C45 -171.9(6) . . . . ?
C20 C18 C43 C45 -53.5(8) . . . . ?
C67 O10 C44 C37 -125.9(6) . . . . ?
C67 O10 C44 C35 114.2(6) . . . . ?
O18 C37 C44 O10 67.1(7) . . . . ?
C26 C37 C44 O10 -169.7(6) . . . . ?
O18 C37 C44 C35 -174.3(5) . . . . ?
C26 C37 C44 C35 -51.1(8) . . . . ?
O3 C35 C44 O10 -70.9(6) . . . . ?
C24 C35 C44 O10 168.8(5) . . . . ?
O3 C35 C44 C37 169.4(5) . . . . ?
C24 C35 C44 C37 49.1(8) . . . . ?
C34 O39 C45 O6 102.5(7) . . . . ?
C34 O39 C45 C43 -139.8(6) . . . . ?
C42 O6 C45 O39 54.7(7) . . . . ?
C42 O6 C45 C43 -64.2(7) . . . . ?
O24 C43 C45 O39 63.1(8) . . . . ?
C18 C43 C45 O39 -58.3(8) . . . . ?
O24 C43 C45 O6 -176.5(6) . . . . ?
C18 C43 C45 O6 62.2(7) . . . . ?
C22 O2 C46 O4 96.8(7) . . . . ?
C22 O2 C46 C33 -141.3(6) . . . . ?
C51 O4 C46 O2 60.6(7) . . . . ?
C51 O4 C46 C33 -61.1(7) . . . . ?
O35 C33 C46 O2 61.5(8) . . . . ?
C55 C33 C46 O2 -61.4(8) . . . . ?
O35 C33 C46 O4 -176.2(6) . . . . ?
C55 C33 C46 O4 60.9(8) . . . . ?
C16 N8 C47 C54 -125.7(8) . . . . ?
C16 N8 C47 C79 50.9(11) . . . . ?
C28 N7 C48 O36 8.3(13) . . . . ?
C28 N7 C48 C25 -168.4(7) . . . . ?
O11 C25 C48 O36 -104.7(8) . . . . ?
C40 C25 C48 O36 17.5(10) . . . . ?
O11 C25 C48 N7 72.2(8) . . . . ?
C40 C25 C48 N7 -165.5(6) . . . . ?
C74 O37 C49 C39 -108.7(7) . . . . ?
C74 O37 C49 C40 131.0(6) . . . . ?
O22 C39 C49 O37 63.1(7) . . . . ?
C30 C39 C49 O37 -176.2(6) . . . . ?
O22 C39 C49 C40 -176.9(6) . . . . ?
C30 C39 C49 C40 -56.2(8) . . . . ?
O7 C40 C49 O37 -68.4(7) . . . . ?
C25 C40 C49 O37 175.5(6) . . . . ?
O7 C40 C49 C39 170.9(5) . . . . ?
C25 C40 C49 C39 54.8(8) . . . . ?
C46 O4 C51 C10 171.8(6) . . . . ?
C46 O4 C51 C41 52.8(7) . . . . ?
O32 C10 C51 O4 -91.2(7) . . . . ?
N12 C10 C51 O4 85.7(7) . . . . ?
O32 C10 C51 C41 27.6(9) . . . . ?
N12 C10 C51 C41 -155.5(6) . . . . ?
O13 C41 C51 O4 -167.2(5) . . . . ?
C55 C41 C51 O4 -46.1(8) . . . . ?
O13 C41 C51 C10 80.8(7) . . . . ?
C55 C41 C51 C10 -158.1(6) . . . . ?
C30 O9 C52 C19 -151.5(6) . . . . ?
C30 O9 C52 C27 87.2(7) . . . . ?
O15 C19 C52 O9 -166.0(5) . . . . ?
C16 C19 C52 O9 75.4(7) . . . . ?
O15 C19 C52 C27 -47.6(8) . . . . ?
C16 C19 C52 C27 -166.1(6) . . . . ?
O29 C27 C52 O9 -80.8(7) . . . . ?
C17 C27 C52 O9 155.6(6) . . . . ?
O29 C27 C52 C19 163.6(5) . . . . ?
C17 C27 C52 C19 40.0(8) . . . . ?
C70 C9 C53 C83 -1.0(12) . . . . ?
N10 C9 C53 C83 -176.0(7) . . . . ?
C79 C47 C54 C85 -0.8(12) . . . . ?
N8 C47 C54 C85 175.9(7) . . . . ?
C96 O38 C55 C41 112.2(7) . . . . ?
C96 O38 C55 C33 -129.4(7) . . . . ?
O13 C41 C55 O38 -72.2(7) . . . . ?
C51 C41 C55 O38 164.7(6) . . . . ?
O13 C41 C55 C33 170.9(6) . . . . ?
C51 C41 C55 C33 47.8(8) . . . . ?
O35 C33 C55 O38 62.8(8) . . . . ?
C46 C33 C55 O38 -171.6(6) . . . . ?
O35 C33 C55 C41 -179.9(6) . . . . ?
C46 C33 C55 C41 -54.4(8) . . . . ?
C59 C32 C56 C69 1.3(12) . . . . ?
N9 C32 C56 C69 -175.6(7) . . . . ?
C63 C29 C57 C62 -0.1(11) . . . . ?
N11 C29 C57 C62 -179.4(7) . . . . ?
C66 C38 C58 C60 0.6(11) . . . . ?
N12 C38 C58 C60 -179.6(7) . . . . ?
C76 C50 C59 C32 0.8(11) . . . . ?
C56 C32 C59 C50 -2.0(11) . . . . ?
N9 C32 C59 C50 174.9(7) . . . . ?
C38 C58 C60 C64 -3.4(12) . . . . ?
C77 O20 C61 C12 -163.2(6) . . . . ?
C77 O20 C61 C23 69.9(8) . . . . ?
O8 C12 C61 O20 73.4(7) . . . . ?
C34 C12 C61 O20 -166.8(6) . . . . ?
O8 C12 C61 C23 -159.8(6) . . . . ?
C34 C12 C61 C23 -40.0(9) . . . . ?
O13 C23 C61 O20 39.9(8) . . . . ?
O12 C23 C61 O20 165.6(6) . . . . ?
O13 C23 C61 C12 -82.9(8) . . . . ?
O12 C23 C61 C12 42.7(9) . . . . ?
C29 C57 C62 C73 0.9(12) . . . . ?
C57 C29 C63 C72 -0.1(11) . . . . ?
N11 C29 C63 C72 179.2(7) . . . . ?
C58 C60 C64 C84 3.9(11) . . . . ?
C58 C60 C64 C81 -178.5(8) . . . . ?
C7 N6 C65 C98 160.4(8) . . . . ?
C7 N6 C65 C97 -18.7(12) . . . . ?
C58 C38 C66 C84 1.4(12) . . . . ?
N12 C38 C66 C84 -178.3(8) . . . . ?
C32 C56 C69 C76 0.6(13) . . . . ?
C53 C9 C70 C93 1.4(13) . . . . ?
N10 C9 C70 C93 176.7(9) . . . . ?
C29 C63 C72 C73 -0.4(13) . . . . ?
C63 C72 C73 C62 1.1(13) . . . . ?
C63 C72 C73 C103 178.4(9) . . . . ?
C57 C62 C73 C72 -1.3(13) . . . . ?
C57 C62 C73 C103 -178.8(9) . . . . ?
C92 C28 C75 C86 1.9(14) . . . . ?
N7 C28 C75 C86 -177.4(8) . . . . ?
C59 C50 C76 C69 1.0(12) . . . . ?
C59 C50 C76 C82 -177.0(7) . . . . ?
C56 C69 C76 C50 -1.8(12) . . . . ?
C56 C69 C76 C82 176.3(8) . . . . ?
C54 C47 C79 C100 1.6(13) . . . . ?
N8 C47 C79 C100 -175.0(8) . . . . ?
C9 C53 C83 C95 0.3(13) . . . . ?
C60 C64 C84 C66 -1.8(12) . . . . ?
C81 C64 C84 C66 -179.3(8) . . . . ?
C38 C66 C84 C64 -0.8(13) . . . . ?
C100 C80 C85 C54 2.7(15) . . . . ?
C102 C80 C85 C54 -178.6(10) . . . . ?
C47 C54 C85 C80 -1.5(13) . . . . ?
C105 C78 C86 C75 -0.9(15) . . . . ?
C108 C78 C86 C75 177.0(10) . . . . ?
C28 C75 C86 C78 -0.5(15) . . . . ?
C75 C28 C92 C105 -1.8(14) . . . . ?
N7 C28 C92 C105 177.4(9) . . . . ?
C9 C70 C93 C95 -1.2(16) . . . . ?
C70 C93 C95 C83 0.5(16) . . . . ?
C70 C93 C95 C111 177.6(11) . . . . ?
C53 C83 C95 C93 0.0(14) . . . . ?
C53 C83 C95 C111 -177.2(10) . . . . ?
C106 C94 C97 C65 3.9(16) . . . . ?
C98 C65 C97 C94 -4.5(13) . . . . ?
N6 C65 C97 C94 174.5(8) . . . . ?
C97 C65 C98 C91 3.2(13) . . . . ?
N6 C65 C98 C91 -175.8(7) . . . . ?
C106 C91 C98 C65 -1.1(14) . . . . ?
C85 C80 C100 C79 -1.8(16) . . . . ?
C102 C80 C100 C79 179.5(10) . . . . ?
C47 C79 C100 C80 -0.3(16) . . . . ?
C86 C78 C105 C92 1.0(16) . . . . ?
C108 C78 C105 C92 -177.0(10) . . . . ?
C28 C92 C105 C78 0.4(16) . . . . ?
C97 C94 C106 C91 -1.9(16) . . . . ?
C97 C94 C106 C110 176.8(11) . . . . ?
C98 C91 C106 C94 0.4(15) . . . . ?
C98 C91 C106 C110 -178.2(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H64 O16 0.88 2.36 3.213(8) 162.3 . yes
N10 H65 O23 0.88 2.25 3.052(8) 151.8 4_645 yes
N11 H66 O42 0.88 2.04 2.912(8) 168.6 . yes
N9 H67 O41 0.88 2.08 2.946(8) 168.3 . yes
N8 H68 O26 0.88 2.08 2.924(8) 161.8 . yes
N6 H69 O6 0.88 2.03 2.523(8) 114.5 . yes
N7 H70 O23 0.88 2.32 3.184(8) 168.8 . yes
C8 H30 O15 1.00 2.47 3.073(8) 118.2 4_645 yes
C15 H33 O27 1.00 2.48 3.069(9) 117.1 . yes
C19 H36 O26 1.00 2.37 3.177(9) 137.0 . yes
C23 H40 O32 1.00 2.50 3.142(9) 121.8 . yes
C26 H43 O36 1.00 2.33 3.134(9) 136.3 . yes
C30 H45 O29 1.00 2.47 3.143(9) 124.5 . yes
C40 H52 O18 1.00 2.34 3.029(9) 125.3 . yes
C44 H56 O37 1.00 2.46 3.388(8) 153.3 . yes
C45 H57 O33 1.00 2.57 3.164(9) 118.1 . yes
C46 H58 O14 1.00 2.65 3.187(9) 114.0 . yes
C51 H60 O16 1.00 2.47 3.259(9) 136.0 . yes
C58 H6 O32 0.95 2.26 2.873(10) 121.1 . yes
C63 H10 O33 0.95 2.35 2.915(10) 117.6 . yes
C68 H75 O36 0.98 2.49 3.387(10) 151.4 . yes
C70 H13 O23 0.95 2.62 3.390(10) 138.7 4_645 yes
C71 H78 O25 0.98 2.56 3.428(10) 147.1 4_655 yes
C79 H16 O14 0.95 2.43 3.297(10) 150.9 4_655 yes
C88 H96 O39 0.98 2.66 3.220(10) 116.8 . yes
C92 H22 O36 0.95 2.31 2.893(10) 118.7 . yes
C97 H25 O26 0.95 2.42 2.968(10) 116.6 . yes
C99 H108 O17 0.98 2.50 3.170(10) 125.7 . yes
C99 H109 O24 0.98 2.37 3.007(10) 121.7 . yes
C101 H112 O21 0.98 2.35 2.994(11) 122.6 . yes
C104 H120 O22 0.98 2.62 3.477(12) 146.1 . yes
C104 H121 O17 0.98 2.63 3.232(11) 119.7 . yes

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_318a
_database_code_depnum_ccdc_archive 'CCDC 1858036'
loop_
_audit_author_name
_audit_author_address
'Takashi Nakamura'
;University of Tsukuba
Japan
;
_audit_update_record             
;
2019-02-04 deposited with the CCDC.	2019-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C133 H181 N8 O38 P'
_chemical_formula_weight         2530.82

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   15.096(4)
_cell_length_b                   26.233(7)
_cell_length_c                   17.403(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.050(3)
_cell_angle_gamma                90
_cell_volume                     6552(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9987
_cell_measurement_theta_min      2.204
_cell_measurement_theta_max      21.948

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_F_000             2708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.105
_shelx_estimated_absorpt_T_min   0.983
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;    
 SADABS-2014/5 - Bruker AXS area detector scaling and absorption correction 
;
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67855
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.0563
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.231
_diffrn_reflns_theta_max         23.257
_diffrn_reflns_theta_full        23.257
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18797
_reflns_number_gt                13535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.997

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5133 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.00(7)
_chemical_absolute_configuration rm
_refine_ls_number_reflns         18797
_refine_ls_number_parameters     1646
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1530
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.72600(12) 0.52131(8) 0.65745(10) 0.0357(5) Uani 1 1 d . . . . .
O002 O 0.6816(3) 0.52030(19) 0.5682(3) 0.0374(11) Uani 1 1 d . . . . .
O003 O 1.0257(3) 0.61955(19) 0.5008(3) 0.0373(12) Uani 1 1 d . . . . .
O004 O 0.6937(3) 0.5196(2) 0.3311(3) 0.0411(12) Uani 1 1 d . . . . .
O005 O 0.4140(3) 0.5097(2) 0.4139(3) 0.0457(14) Uani 1 1 d . . . . .
O006 O 1.1246(3) 0.5194(2) 0.7713(3) 0.0440(13) Uani 1 1 d . . . . .
O007 O 0.4885(3) 0.5767(2) 0.3687(3) 0.0457(13) Uani 1 1 d . . . . .
O008 O 1.0940(3) 0.4980(2) 0.5989(3) 0.0452(13) Uani 1 1 d . . . . .
O009 O 1.0034(3) 0.61451(19) 0.6264(3) 0.0365(12) Uani 1 1 d . . . . .
O00A O 0.9231(4) 0.7087(2) 0.6072(3) 0.0467(13) Uani 1 1 d . . . . .
O00B O 0.4758(3) 0.4788(2) 0.6196(3) 0.0438(13) Uani 1 1 d . . . . .
O00C O 0.7800(3) 0.58133(19) 0.4114(2) 0.0382(12) Uani 1 1 d . . . . .
O00D O 0.9613(4) 0.5749(2) 0.3312(3) 0.0482(14) Uani 1 1 d . . . . .
O00E O 0.8173(3) 0.4948(2) 0.6929(3) 0.0428(13) Uani 1 1 d . . . . .
O00F O 1.1648(3) 0.6714(2) 0.7290(3) 0.0429(13) Uani 1 1 d . . . . .
O00G O 0.7625(3) 0.6775(2) 0.4710(3) 0.0464(13) Uani 1 1 d . . . . .
O00H O 0.7163(4) 0.6520(2) 0.2719(3) 0.0458(13) Uani 1 1 d . . . . .
O00I O 0.3990(3) 0.5911(2) 0.5808(3) 0.0462(13) Uani 1 1 d . . . . .
O00K O 1.0703(3) 0.5659(2) 0.8614(3) 0.0496(14) Uani 1 1 d . . . . .
O00L O 0.3304(3) 0.5604(2) 0.6764(3) 0.0461(13) Uani 1 1 d . . . . .
O00M O 0.5228(4) 0.6401(2) 0.2441(3) 0.0505(14) Uani 1 1 d . . . . .
O00N O 1.2241(4) 0.6342(2) 0.8870(3) 0.0548(15) Uani 1 1 d . . . . .
O00O O 0.3690(4) 0.5201(2) 0.8485(3) 0.0554(14) Uani 1 1 d . . . . .
O00P O 0.5370(4) 0.4533(2) 0.3043(3) 0.0529(15) Uani 1 1 d . . . . .
O00Q O 0.8420(4) 0.5598(3) 0.9575(3) 0.0611(17) Uani 1 1 d . . . . .
O00R O 0.9412(4) 0.4890(3) 0.9670(4) 0.0735(19) Uani 1 1 d . . . . .
O00S O 0.5977(4) 0.5218(3) 0.9217(3) 0.0646(17) Uani 1 1 d . . . . .
N20 N 0.6049(4) 0.4499(2) 0.4415(3) 0.0388(15) Uani 1 1 d . . . . .
H163 H 0.633743 0.468805 0.483514 0.047 Uiso 1 1 calc R U . . .
N19 N 1.0337(4) 0.5171(2) 0.4274(4) 0.0432(15) Uani 1 1 d . . . . .
H144 H 1.040087 0.508273 0.477638 0.052 Uiso 1 1 calc R U . . .
O00V O 0.4753(5) 0.6919(3) 0.7810(4) 0.081(2) Uani 1 1 d . . . . .
O00W O 0.5433(4) 0.5946(3) 0.8416(3) 0.0652(18) Uani 1 1 d . . . . .
N18 N 0.9549(4) 0.4796(2) 0.6167(4) 0.0424(16) Uani 1 1 d . . . . .
H120 H 0.915735 0.487516 0.643160 0.051 Uiso 1 1 calc R U . . .
N00Y N 0.4076(4) 0.4629(3) 0.7664(4) 0.0468(17) Uani 1 1 d . . . . .
H26 H 0.430826 0.459872 0.726091 0.056 Uiso 1 1 calc R U . . .
O11 O 0.3140(4) 0.6216(3) 0.2956(4) 0.0724(19) Uani 1 1 d . . . . .
O010 O 0.7432(4) 0.4483(3) 0.9863(3) 0.074(2) Uani 1 1 d . . . . .
O13 O 0.3616(5) 0.6915(2) 0.6191(4) 0.0708(18) Uani 1 1 d . . . . .
O12 O 0.2754(4) 0.6423(3) 0.4413(4) 0.0769(19) Uani 1 1 d . . . . .
N013 N 0.7166(5) 0.4442(4) 0.8516(4) 0.059(2) Uani 1 1 d . . . . .
H7 H 0.699317 0.462363 0.806979 0.071 Uiso 1 1 calc R U . . .
O15 O 0.7733(5) 0.6400(3) 1.0348(4) 0.091(2) Uani 1 1 d . . . . .
C51 C 0.5878(5) 0.3992(3) 0.4584(4) 0.0370(18) Uani 1 1 d . . . . .
C016 C 0.9800(5) 0.5586(3) 0.3994(5) 0.0419(19) Uani 1 1 d . . . . .
N017 N 0.9507(4) 0.4354(3) 0.8078(4) 0.056(2) Uani 1 1 d . . . . .
H96 H 0.900955 0.453436 0.782897 0.067 Uiso 1 1 calc R U . . .
C018 C 0.6227(5) 0.5261(3) 0.3696(4) 0.0361(18) Uani 1 1 d . . . . .
H164 H 0.651053 0.538052 0.426519 0.043 Uiso 1 1 calc R U . . .
C019 C 0.8443(5) 0.6479(3) 0.5022(4) 0.0347(17) Uani 1 1 d . . . . .
H145 H 0.835223 0.624562 0.544600 0.042 Uiso 1 1 calc R U . . .
C01A C 0.7435(5) 0.5658(3) 0.3302(4) 0.0395(19) Uani 1 1 d . . . . .
H165 H 0.795694 0.559077 0.307475 0.047 Uiso 1 1 calc R U . . .
C53 C 0.3863(5) 0.4176(3) 0.8005(4) 0.044(2) Uani 1 1 d . . . . .
N01C N 0.3651(4) 0.4477(3) 0.5112(4) 0.0506(18) Uani 1 1 d . . . . .
H46 H 0.337657 0.450932 0.458879 0.061 Uiso 1 1 calc R U . . .
C50 C 1.0815(5) 0.4859(3) 0.3854(5) 0.047(2) Uani 1 1 d . . . . .
O01E O 1.0827(4) 0.4373(3) 0.9162(4) 0.080(2) Uani 1 1 d . . . . .
C01F C 1.1241(5) 0.6284(3) 0.7538(4) 0.0377(18) Uani 1 1 d . . . . .
H121 H 1.071802 0.639841 0.773529 0.045 Uiso 1 1 calc R U . . .
C01G C 1.0371(5) 0.5042(3) 0.6358(4) 0.0396(19) Uani 1 1 d . . . . .
C01H C 0.8581(5) 0.6151(3) 0.4331(4) 0.0362(18) Uani 1 1 d . . . . .
H146 H 0.858650 0.636944 0.386198 0.043 Uiso 1 1 calc R U . . .
C01I C 1.0550(5) 0.5418(3) 0.7050(4) 0.0382(18) Uani 1 1 d . . . . .
H122 H 0.996525 0.546534 0.719764 0.046 Uiso 1 1 calc R U . . .
C01J C 1.0148(5) 0.6480(3) 0.5663(4) 0.0366(18) Uani 1 1 d . . . . .
H147 H 1.070625 0.670158 0.589661 0.044 Uiso 1 1 calc R U . . .
C01K C 0.5826(5) 0.4733(3) 0.3687(4) 0.043(2) Uani 1 1 d . . . . .
C01L C 0.4354(5) 0.5272(3) 0.4965(4) 0.0413(19) Uani 1 1 d . . . . .
H47 H 0.499494 0.542105 0.515396 0.050 Uiso 1 1 calc R U . . .
C01M C 0.9492(5) 0.5853(3) 0.4648(4) 0.0377(18) Uani 1 1 d . . . . .
H148 H 0.943823 0.559789 0.505903 0.045 Uiso 1 1 calc R U . . .
C01N C 0.5508(5) 0.5632(3) 0.3233(4) 0.0404(19) Uani 1 1 d . . . . .
H166 H 0.513928 0.547381 0.270913 0.048 Uiso 1 1 calc R U . . .
C01O C 0.4293(5) 0.4822(3) 0.5470(4) 0.0391(18) Uani 1 1 d . . . . .
O16 O 0.9761(5) 0.6081(4) 1.0862(4) 0.106(3) Uani 1 1 d . U . . .
C01Q C 1.1943(5) 0.5992(3) 0.8201(4) 0.044(2) Uani 1 1 d . . . . .
H123 H 1.248710 0.589636 0.801878 0.053 Uiso 1 1 calc R U . . .
C01R C 0.9288(5) 0.6802(3) 0.5397(4) 0.0382(18) Uani 1 1 d . . . . .
H149 H 0.935709 0.704611 0.497888 0.046 Uiso 1 1 calc R U . . .
O17 O 1.1116(5) 0.6190(5) 1.0103(4) 0.105(3) Uani 1 1 d . U . . .
C01T C 0.2709(6) 0.3232(4) 0.6177(5) 0.053(2) Uani 1 1 d . . . . .
N21 N 0.5604(6) 0.4126(3) 1.0901(5) 0.087(3) Uani 1 1 d D . . . .
C01V C 1.0859(5) 0.5932(3) 0.6810(4) 0.0365(18) Uani 1 1 d . . . . .
H124 H 1.133850 0.588047 0.652920 0.044 Uiso 1 1 calc R U . . .
C01W C 0.7193(6) 0.4668(4) 0.9190(5) 0.061(3) Uani 1 1 d . . . . .
C01X C 0.3370(5) 0.4056(3) 0.5513(5) 0.044(2) Uani 1 1 d . . . . .
C01Y C 0.5676(6) 0.2973(3) 0.5003(5) 0.048(2) Uani 1 1 d . . . . .
C01Z C 0.3636(5) 0.5671(3) 0.5023(4) 0.045(2) Uani 1 1 d . . . . .
H48 H 0.303590 0.549499 0.498335 0.054 Uiso 1 1 calc R U . . .
C020 C 0.3957(5) 0.5097(4) 0.7900(5) 0.047(2) Uani 1 1 d . . . . .
C021 C 1.1097(6) 0.4380(3) 0.4159(5) 0.052(2) Uani 1 1 d . . . . .
H150 H 1.094807 0.426006 0.461897 0.062 Uiso 1 1 calc R U . . .
C022 C 0.9284(5) 0.4418(3) 0.5565(5) 0.0424(19) Uani 1 1 d . . . . .
C023 C 0.5924(5) 0.6133(3) 0.3061(4) 0.0396(18) Uani 1 1 d . . . . .
H167 H 0.611798 0.634512 0.356368 0.048 Uiso 1 1 calc R U . . .
C024 C 1.1487(5) 0.5514(3) 0.8391(4) 0.046(2) Uani 1 1 d . . . . .
H125 H 1.193887 0.533320 0.885408 0.055 Uiso 1 1 calc R U . . .
C025 C 0.2752(6) 0.4139(3) 0.5938(5) 0.050(2) Uani 1 1 d . . . . .
H49 H 0.254839 0.447407 0.600284 0.060 Uiso 1 1 calc R U . . .
C026 C 0.6875(5) 0.5232(4) 0.9094(4) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.681550 0.535596 0.853711 0.073 Uiso 1 1 calc R U . . .
O14 O 0.5803(5) 0.6532(4) 0.9819(4) 0.095(2) Uani 1 1 d . . . . .
C028 C 0.5589(6) 0.5701(5) 0.9178(5) 0.069(3) Uani 1 1 d . . . . .
H9 H 0.497527 0.566707 0.928064 0.082 Uiso 1 1 calc R U . . .
C029 C 1.0547(6) 0.5436(4) 0.9306(4) 0.056(2) Uani 1 1 d . . . . .
H97 H 1.112251 0.525662 0.964015 0.067 Uiso 1 1 calc R U . . .
C02A C 0.6761(5) 0.6037(3) 0.2771(4) 0.0396(19) Uani 1 1 d . . . . .
H168 H 0.652803 0.589144 0.221323 0.047 Uiso 1 1 calc R U . . .
C02B C 0.2432(5) 0.3724(4) 0.6270(4) 0.051(2) Uani 1 1 d . . . . .
H50 H 0.201088 0.377964 0.656927 0.061 Uiso 1 1 calc R U . . .
C02C C 0.6969(6) 0.6698(4) 0.5142(5) 0.059(2) Uani 1 1 d . . . . .
H151 H 0.682199 0.633448 0.514456 0.088 Uiso 1 1 calc R U . . .
H152 H 0.639748 0.688951 0.487843 0.088 Uiso 1 1 calc R U . . .
H153 H 0.723694 0.681825 0.569967 0.088 Uiso 1 1 calc R U . . .
C02D C 0.9598(6) 0.3881(4) 0.7715(6) 0.058(2) Uani 1 1 d . . . . .
C02E C 0.7392(5) 0.5856(3) 0.6947(4) 0.043(2) Uani 1 1 d . . . . .
C02F C 0.4493(6) 0.6461(3) 0.7357(5) 0.054(2) Uani 1 1 d . . . . .
H27 H 0.497903 0.639230 0.708950 0.065 Uiso 1 1 calc R U . . .
C02G C 0.9746(6) 0.5060(4) 0.9025(4) 0.057(3) Uani 1 1 d . . . . .
H98 H 0.922662 0.520812 0.857462 0.068 Uiso 1 1 calc R U . . .
C02H C 0.6187(7) 0.3320(4) 0.5554(5) 0.063(3) Uani 1 1 d . . . . .
H169 H 0.648253 0.320893 0.609189 0.075 Uiso 1 1 calc R U . . .
C02I C 0.4166(5) 0.5531(3) 0.7398(4) 0.047(2) Uani 1 1 d . . . . .
H28 H 0.465698 0.541880 0.715880 0.056 Uiso 1 1 calc R U . . .
C02J C 1.1591(6) 0.4076(4) 0.3798(5) 0.065(3) Uani 1 1 d . . . . .
H154 H 1.177962 0.374859 0.402059 0.078 Uiso 1 1 calc R U . . .
C02K C 0.4075(5) 0.5475(3) 0.3548(4) 0.048(2) Uani 1 1 d . . . . .
H51 H 0.393261 0.530751 0.300680 0.058 Uiso 1 1 calc R U . . .
C02L C 0.3324(6) 0.6010(3) 0.6212(5) 0.049(2) Uani 1 1 d . . . . .
H45 H 0.269398 0.604434 0.580327 0.058 Uiso 1 1 calc R U . . .
C02M C 1.1825(6) 0.4221(4) 0.3137(6) 0.062(3) Uani 1 1 d . . . . .
C02N C 0.8274(6) 0.6070(4) 0.7281(5) 0.059(2) Uani 1 1 d . . . . .
H126 H 0.880827 0.586898 0.731720 0.071 Uiso 1 1 calc R U . . .
C02O C 0.4347(6) 0.3744(4) 0.7948(5) 0.059(2) Uani 1 1 d . . . . .
H30 H 0.481715 0.375447 0.769065 0.071 Uiso 1 1 calc R U . . .
C02P C 0.6294(6) 0.3818(4) 0.5367(5) 0.059(2) Uani 1 1 d . . . . .
H170 H 0.665051 0.404382 0.577152 0.071 Uiso 1 1 calc R U . . .
C02Q C 0.4491(6) 0.6018(4) 0.7895(5) 0.055(2) Uani 1 1 d . . . . .
H31 H 0.407250 0.609133 0.822824 0.066 Uiso 1 1 calc R U . . .
C02R C 1.0316(6) 0.5868(5) 0.9778(5) 0.074(3) Uani 1 1 d . U . . .
H99 H 0.980400 0.607484 0.940768 0.089 Uiso 1 1 calc R U . . .
C02S C 0.3174(6) 0.4149(4) 0.8372(5) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.282184 0.444354 0.840456 0.068 Uiso 1 1 calc R U . . .
C02T C 0.6843(7) 0.3631(5) 0.7831(5) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.630110 0.377386 0.745932 0.086 Uiso 1 1 calc R U . . .
C02U C 0.5359(7) 0.3653(4) 0.4017(5) 0.065(3) Uani 1 1 d . . . . .
H171 H 0.505848 0.376446 0.347982 0.078 Uiso 1 1 calc R U . . .
C02V C 1.0088(6) 0.4562(4) 0.8761(5) 0.059(3) Uani 1 1 d . . . . .
C02W C 0.8391(7) 0.6553(4) 0.7552(6) 0.070(3) Uani 1 1 d . . . . .
H127 H 0.900113 0.668797 0.777431 0.084 Uiso 1 1 calc R U . . .
C02X C 0.7535(6) 0.5573(5) 0.9720(5) 0.068(3) Uani 1 1 d . . . . .
H11 H 0.762989 0.542207 1.026710 0.081 Uiso 1 1 calc R U . . .
C02Y C 1.1420(6) 0.7188(3) 0.7606(5) 0.054(2) Uani 1 1 d . . . . .
H128 H 1.075134 0.725552 0.737070 0.081 Uiso 1 1 calc R U . . .
H129 H 1.177465 0.746636 0.746586 0.081 Uiso 1 1 calc R U . . .
H130 H 1.157747 0.716381 0.819465 0.081 Uiso 1 1 calc R U . . .
C02Z C 0.9836(6) 0.3988(4) 0.5609(6) 0.062(3) Uani 1 1 d . . . . .
H131 H 1.039592 0.395278 0.604543 0.074 Uiso 1 1 calc R U . . .
C030 C 0.7779(6) 0.6521(4) 0.2236(5) 0.057(2) Uani 1 1 d . . . . .
H172 H 0.836702 0.635566 0.253511 0.085 Uiso 1 1 calc R U . . .
H173 H 0.790245 0.687373 0.211197 0.085 Uiso 1 1 calc R U . . .
H174 H 0.749020 0.633573 0.173219 0.085 Uiso 1 1 calc R U . . .
C031 C 0.8190(7) 0.3689(5) 0.8994(5) 0.071(3) Uani 1 1 d . . . . .
H12 H 0.858465 0.387955 0.943150 0.085 Uiso 1 1 calc R U . . .
C032 C 0.8467(6) 0.4461(3) 0.4942(5) 0.047(2) Uani 1 1 d . . . . .
H132 H 0.807525 0.474871 0.491431 0.057 Uiso 1 1 calc R U . . .
C033 C 0.3461(8) 0.3263(4) 0.8660(5) 0.068(3) Uani 1 1 d . . . . .
C034 C 0.7399(6) 0.3919(5) 0.8452(5) 0.065(3) Uani 1 1 d . . . . .
C035 C 0.5847(9) 0.3791(4) 1.0259(6) 0.079(3) Uani 1 1 d . . . . .
H65 H 0.525575 0.365448 0.989081 0.095 Uiso 1 1 calc R U . . .
H66 H 0.611609 0.401659 0.993329 0.095 Uiso 1 1 calc R U . . .
C036 C 0.3654(6) 0.3576(4) 0.5420(5) 0.054(2) Uani 1 1 d . . . . .
H52 H 0.408815 0.352094 0.513251 0.064 Uiso 1 1 calc R U . . .
C037 C 0.3458(6) 0.6078(3) 0.4363(5) 0.053(2) Uani 1 1 d . . . . .
H53 H 0.404636 0.628004 0.447088 0.064 Uiso 1 1 calc R U . . .
C038 C 0.3272(6) 0.5840(4) 0.3538(5) 0.060(2) Uani 1 1 d . . . . .
H54 H 0.268505 0.563571 0.341862 0.072 Uiso 1 1 calc R U . . .
C039 C 0.8844(6) 0.3721(4) 0.7085(6) 0.062(2) Uani 1 1 d . . . . .
H100 H 0.829961 0.392541 0.690507 0.075 Uiso 1 1 calc R U . . .
C03A C 0.6218(6) 0.6044(5) 0.9837(6) 0.074(3) Uani 1 1 d . . . . .
H13 H 0.630135 0.588407 1.037612 0.088 Uiso 1 1 calc R U . . .
C03B C 0.3314(6) 0.3169(4) 0.5740(6) 0.061(2) Uani 1 1 d . . . . .
H55 H 0.350589 0.283458 0.565591 0.073 Uiso 1 1 calc R U . . .
C03C C 0.3002(7) 0.3700(4) 0.8687(6) 0.070(3) Uani 1 1 d . . . . .
H33 H 0.252910 0.369376 0.894103 0.084 Uiso 1 1 calc R U . . .
C03D C 0.4143(7) 0.3287(4) 0.8273(6) 0.070(3) Uani 1 1 d . . . . .
H34 H 0.447579 0.298652 0.822951 0.084 Uiso 1 1 calc R U . . .
C03E C 0.6470(7) 0.3370(5) 1.0526(6) 0.081(3) Uani 1 1 d . . . . .
H67 H 0.632122 0.318842 1.096889 0.098 Uiso 1 1 calc R U . . .
H68 H 0.711933 0.349567 1.073339 0.098 Uiso 1 1 calc R U . . .
C03F C 0.5274(8) 0.3154(4) 0.4225(5) 0.070(3) Uani 1 1 d . . . . .
H175 H 0.492739 0.292531 0.382044 0.084 Uiso 1 1 calc R U . . .
C03G C 0.7085(10) 0.3125(6) 0.7754(6) 0.086(4) Uani 1 1 d . . . . .
H14 H 0.669448 0.292994 0.732033 0.103 Uiso 1 1 calc R U . . .
C03H C 0.3568(6) 0.6504(3) 0.6695(5) 0.059(2) Uani 1 1 d . . . . .
H35 H 0.307124 0.657686 0.694853 0.071 Uiso 1 1 calc R U . . .
C03I C 1.0381(8) 0.3572(6) 0.7983(7) 0.091(4) Uani 1 1 d . . . . .
H101 H 1.090375 0.367440 0.842139 0.109 Uiso 1 1 calc R U . . .
C03J C 1.2943(6) 0.6133(4) 0.9548(5) 0.069(3) Uani 1 1 d . . . . .
H133 H 1.268799 0.584167 0.976131 0.103 Uiso 1 1 calc R U . . .
H134 H 1.315005 0.639410 0.996910 0.103 Uiso 1 1 calc R U . . .
H135 H 1.347375 0.602130 0.937891 0.103 Uiso 1 1 calc R U . . .
C03K C 0.9156(6) 0.5302(6) 1.0076(5) 0.085(4) Uani 1 1 d . . . . .
H102 H 0.894670 0.516013 1.052463 0.102 Uiso 1 1 calc R U . . .
C03L C 0.8786(7) 0.3665(4) 0.4388(6) 0.067(3) Uani 1 1 d . . . . .
C03M C 0.9587(7) 0.3617(4) 0.5037(7) 0.078(3) Uani 1 1 d . . . . .
H136 H 0.996653 0.332224 0.508327 0.093 Uiso 1 1 calc R U . . .
C03N C 0.5551(6) 0.2429(3) 0.5225(5) 0.057(2) Uani 1 1 d . . . . .
H176 H 0.616118 0.227809 0.549774 0.085 Uiso 1 1 calc R U . . .
H177 H 0.524289 0.223460 0.473348 0.085 Uiso 1 1 calc R U . . .
H178 H 0.516656 0.241993 0.558681 0.085 Uiso 1 1 calc R U . . .
C03O C 0.7160(6) 0.6093(5) 0.9709(5) 0.069(3) Uani 1 1 d . . . . .
H15 H 0.709142 0.625870 0.917591 0.082 Uiso 1 1 calc R U . . .
C03P C 0.4538(7) 0.3440(4) 1.1099(6) 0.061(2) Uani 1 1 d . . . . .
H69 H 0.476094 0.317884 1.079257 0.074 Uiso 1 1 calc R U . . .
H70 H 0.400664 0.362259 1.071986 0.074 Uiso 1 1 calc R U . . .
C03Q C 0.8848(7) 0.7587(4) 0.5908(6) 0.068(3) Uani 1 1 d . . . . .
H155 H 0.923769 0.779317 0.566912 0.102 Uiso 1 1 calc R U . . .
H156 H 0.882953 0.774591 0.641219 0.102 Uiso 1 1 calc R U . . .
H157 H 0.821539 0.756657 0.552880 0.102 Uiso 1 1 calc R U . . .
C03R C 0.8213(7) 0.4091(4) 0.4360(6) 0.064(3) Uani 1 1 d . . . . .
H137 H 0.764437 0.412278 0.393203 0.077 Uiso 1 1 calc R U . . .
C03S C 1.1039(8) 0.5017(4) 0.3194(6) 0.077(3) Uani 1 1 d . . . . .
H158 H 1.085549 0.534495 0.296832 0.092 Uiso 1 1 calc R U . . .
C03T C 1.1548(8) 0.4688(5) 0.2850(7) 0.084(3) Uani 1 1 d . . . . .
H159 H 1.170383 0.480251 0.239011 0.101 Uiso 1 1 calc R U . . .
C03U C 0.9984(7) 0.5655(5) 1.0450(5) 0.086(4) Uani 1 1 d . U . . .
H103 H 1.049873 0.545617 1.083213 0.103 Uiso 1 1 calc R U . . .
C61A C 1.0450(19) 0.2936(10) 1.1709(17) 0.046(9) Uiso 0.35(4) 1 d D . P A 1
H183 H 1.047892 0.267135 1.208801 0.04(6) Uiso 0.35(4) 1 calc R . P A 1
C03W C 0.1838(7) 0.6252(5) 0.4054(7) 0.088(3) Uani 1 1 d . . . . .
H56 H 0.167460 0.628172 0.346541 0.131 Uiso 1 1 calc R U . . .
H57 H 0.140975 0.645967 0.424626 0.131 Uiso 1 1 calc R U . . .
H58 H 0.178924 0.589448 0.420048 0.131 Uiso 1 1 calc R U . . .
C03X C 0.5017(7) 0.6886(4) 0.2674(6) 0.071(3) Uani 1 1 d . . . . .
H179 H 0.478273 0.685378 0.313767 0.106 Uiso 1 1 calc R U . . .
H180 H 0.454022 0.704593 0.222294 0.106 Uiso 1 1 calc R U . . .
H181 H 0.558052 0.709688 0.282442 0.106 Uiso 1 1 calc R U . . .
C03Y C 0.5295(8) 0.3803(4) 1.1479(5) 0.068(3) Uani 1 1 d . . . . .
H71 H 0.583899 0.360833 1.181660 0.082 Uiso 1 1 calc R U . . .
H72 H 0.508608 0.403001 1.184332 0.082 Uiso 1 1 calc R U . . .
C03Z C 0.8383(9) 0.3194(5) 0.8888(7) 0.084(3) Uani 1 1 d . . . . .
H16 H 0.891785 0.304829 0.926669 0.101 Uiso 1 1 calc R U . . .
C040 C 0.2333(7) 0.2795(4) 0.6536(6) 0.069(3) Uani 1 1 d . . . . .
H59 H 0.249418 0.247290 0.632588 0.103 Uiso 1 1 calc R U . . .
H60 H 0.165404 0.282398 0.639245 0.103 Uiso 1 1 calc R U . . .
H61 H 0.260587 0.280073 0.712593 0.103 Uiso 1 1 calc R U . . .
C041 C 0.6750(8) 0.6659(5) 0.7172(9) 0.108(5) Uani 1 1 d . . . . .
H138 H 0.621859 0.686441 0.713227 0.130 Uiso 1 1 calc R U . . .
C042 C 0.7867(11) 0.2892(6) 0.8277(7) 0.099(4) Uani 1 1 d . . . . .
C043 C 0.7623(7) 0.6855(4) 0.7509(6) 0.074(3) Uani 1 1 d . . . . .
H139 H 0.770322 0.719398 0.771074 0.089 Uiso 1 1 calc R U . . .
C044 C 0.8894(7) 0.3260(4) 0.6721(7) 0.076(3) Uani 1 1 d . . . . .
H104 H 0.837416 0.315923 0.627940 0.091 Uiso 1 1 calc R U . . .
C045 C 0.4135(9) 0.7093(4) 0.8203(8) 0.091(3) Uani 1 1 d . . . . .
H36 H 0.364918 0.729996 0.782992 0.137 Uiso 1 1 calc R U . . .
H37 H 0.447342 0.730010 0.867075 0.137 Uiso 1 1 calc R U . . .
H38 H 0.384868 0.680078 0.838593 0.137 Uiso 1 1 calc R U . . .
C046 C 0.6638(7) 0.6166(4) 0.6892(7) 0.080(3) Uani 1 1 d . . . . .
H140 H 0.602686 0.603648 0.665428 0.096 Uiso 1 1 calc R U . . .
C047 C 0.9641(9) 0.2938(5) 0.6955(9) 0.094(4) Uani 1 1 d . . . . .
C048 C 0.6369(9) 0.3001(5) 0.9804(7) 0.090(4) Uani 1 1 d . . . . .
H73 H 0.572789 0.286233 0.962033 0.108 Uiso 1 1 calc R U . . .
H74 H 0.647351 0.319182 0.934904 0.108 Uiso 1 1 calc R U . . .
C049 C 1.0377(11) 0.3105(7) 0.7587(10) 0.117(5) Uani 1 1 d . . . . .
H105 H 1.091330 0.289348 0.776663 0.141 Uiso 1 1 calc R U . . .
C04A C 0.4223(8) 0.3181(5) 1.1783(7) 0.088(3) Uani 1 1 d . . . . .
H106 H 0.477056 0.301539 1.216980 0.106 Uiso 1 1 calc R U . . .
H107 H 0.400050 0.344834 1.208017 0.106 Uiso 1 1 calc R U . . .
C60A C 1.006(3) 0.3397(13) 1.181(2) 0.074(13) Uiso 0.35(4) 1 d D . P A 1
H184 H 0.980490 0.351189 1.220980 0.2(2) Uiso 0.35(4) 1 calc R . P A 1
C04C C 1.2408(8) 0.3899(5) 0.2774(7) 0.094(4) Uani 1 1 d . . . . .
H160 H 1.286951 0.371177 0.320287 0.142 Uiso 1 1 calc R U . . .
H161 H 1.272914 0.411685 0.248736 0.142 Uiso 1 1 calc R U . . .
H162 H 1.200847 0.365606 0.239327 0.142 Uiso 1 1 calc R U . . .
C62A C 1.080(2) 0.2848(12) 1.1078(17) 0.053(10) Uiso 0.35(4) 1 d D . P A 1
H185 H 1.103147 0.250980 1.110935 0.01(4) Uiso 0.35(4) 1 calc R . P A 1
C04E C 0.8160(8) 0.6825(5) 1.0092(6) 0.089(4) Uani 1 1 d . . . . .
H17 H 0.853689 0.670388 0.976009 0.134 Uiso 1 1 calc R U . . .
H18 H 0.855955 0.700486 1.056584 0.134 Uiso 1 1 calc R U . . .
H19 H 0.767669 0.705683 0.977238 0.134 Uiso 1 1 calc R U . . .
C04F C 0.3246(9) 0.2759(4) 0.8994(7) 0.103(4) Uani 1 1 d . . . . .
H39 H 0.353846 0.275261 0.958135 0.155 Uiso 1 1 calc R U . . .
H40 H 0.349110 0.247804 0.874837 0.155 Uiso 1 1 calc R U . . .
H41 H 0.257024 0.272125 0.886753 0.155 Uiso 1 1 calc R U . . .
C04G C 0.2793(10) 0.7169(4) 0.5860(8) 0.102(4) Uani 1 1 d . . . . .
H42 H 0.233694 0.693816 0.550493 0.153 Uiso 1 1 calc R U . . .
H43 H 0.289667 0.746085 0.554688 0.153 Uiso 1 1 calc R U . . .
H44 H 0.255677 0.729027 0.629274 0.153 Uiso 1 1 calc R U . . .
C04H C 0.8511(9) 0.3268(4) 0.3731(7) 0.092(4) Uani 1 1 d . . . . .
H141 H 0.887625 0.331599 0.335888 0.138 Uiso 1 1 calc R U . . .
H142 H 0.784665 0.330098 0.343438 0.138 Uiso 1 1 calc R U . . .
H143 H 0.863335 0.292726 0.397340 0.138 Uiso 1 1 calc R U . . .
C04I C 0.2847(8) 0.6041(6) 0.2139(6) 0.101(4) Uani 1 1 d . . . . .
H62 H 0.339489 0.596566 0.197021 0.151 Uiso 1 1 calc R U . . .
H63 H 0.247377 0.630665 0.178842 0.151 Uiso 1 1 calc R U . . .
H64 H 0.247066 0.573215 0.209693 0.151 Uiso 1 1 calc R U . . .
C65B C 0.5105(16) 0.4529(7) 1.0539(12) 0.068(6) Uiso 0.522(14) 1 d D . P B 2
H198 H 0.450898 0.440588 1.016057 0.081 Uiso 0.522(14) 1 calc R U P B 2
H199 H 0.544845 0.470523 1.021625 0.081 Uiso 0.522(14) 1 calc R U P B 2
C63A C 1.092(3) 0.3088(16) 1.043(2) 0.107(15) Uiso 0.35(4) 1 d D . P A 1
H197 H 1.114927 0.295765 1.001526 0.128 Uiso 0.35(4) 1 calc R U P A 1
C04L C 0.5396(8) 0.6588(6) 1.0473(7) 0.108(4) Uani 1 1 d . . . . .
H20 H 0.502189 0.628621 1.049279 0.162 Uiso 1 1 calc R U . . .
H21 H 0.499898 0.689180 1.037720 0.162 Uiso 1 1 calc R U . . .
H22 H 0.589502 0.662406 1.098768 0.162 Uiso 1 1 calc R U . . .
C04M C 0.3516(10) 0.2815(5) 1.1505(11) 0.132(6) Uani 1 1 d . . . . .
H108 H 0.297357 0.297292 1.111334 0.198 Uiso 1 1 calc R U . . .
H109 H 0.333765 0.268230 1.196191 0.198 Uiso 1 1 calc R U . . .
H110 H 0.374450 0.253508 1.124434 0.198 Uiso 1 1 calc R U . . .
C68B C 0.3181(12) 0.4667(8) 1.0715(13) 0.067(6) Uiso 0.522(14) 1 d D . P B 2
H244 H 0.281860 0.457051 1.016319 0.100 Uiso 0.522(14) 1 calc R U P B 2
H245 H 0.275996 0.479916 1.099860 0.100 Uiso 0.522(14) 1 calc R U P B 2
H246 H 0.351078 0.436775 1.100216 0.100 Uiso 0.522(14) 1 calc R U P B 2
C04O C 0.7040(10) 0.2579(6) 1.0035(9) 0.131(6) Uani 1 1 d . . . . .
H80 H 0.767170 0.271663 1.025201 0.197 Uiso 1 1 calc R U . . .
H81 H 0.699706 0.236908 0.955923 0.197 Uiso 1 1 calc R U . . .
H82 H 0.689673 0.236964 1.044812 0.197 Uiso 1 1 calc R U . . .
C64A C 1.061(2) 0.3577(14) 1.0521(19) 0.062(12) Uiso 0.35(4) 1 d D . P A 1
H195 H 1.070354 0.385368 1.020115 0.074 Uiso 0.35(4) 1 calc R U P A 1
C66B C 0.4897(11) 0.4903(6) 1.1101(10) 0.060(5) Uiso 0.522(14) 1 d D . P B 2
H203 H 0.536643 0.517943 1.122790 0.072 Uiso 0.522(14) 1 calc R U P B 2
H204 H 0.490654 0.473372 1.161234 0.072 Uiso 0.522(14) 1 calc R U P B 2
C69 C 0.9778(11) 0.6015(8) 1.1636(6) 0.160(7) Uani 1 1 d . U . . .
H111 H 0.936697 0.573181 1.166543 0.240 Uiso 1 1 calc R U . C 1
H112 H 0.956440 0.632755 1.183125 0.240 Uiso 1 1 calc R U . C 1
H113 H 1.041588 0.593809 1.197161 0.240 Uiso 1 1 calc R U . C 1
C04S C 1.0974(11) 0.6726(7) 0.9899(10) 0.134(6) Uani 1 1 d . U . . .
H114 H 1.081753 0.676794 0.931237 0.201 Uiso 1 1 calc R U . . .
H115 H 1.154591 0.691553 1.016788 0.201 Uiso 1 1 calc R U . . .
H116 H 1.046326 0.685739 1.007860 0.201 Uiso 1 1 calc R U . . .
C04W C 0.9679(11) 0.2432(5) 0.6545(11) 0.129(5) Uani 1 1 d . . . . .
H117 H 0.917212 0.221253 0.658862 0.194 Uiso 1 1 calc R U . . .
H118 H 1.027861 0.226648 0.680701 0.194 Uiso 1 1 calc R U . . .
H119 H 0.961156 0.249099 0.597317 0.194 Uiso 1 1 calc R U . . .
C04X C 0.8144(14) 0.2355(5) 0.8139(8) 0.137(6) Uani 1 1 d . . . . .
H23 H 0.870468 0.236394 0.796787 0.206 Uiso 1 1 calc R U . . .
H24 H 0.763582 0.219201 0.771753 0.206 Uiso 1 1 calc R U . . .
H25 H 0.827312 0.215946 0.864178 0.206 Uiso 1 1 calc R U . . .
C59A C 1.016(4) 0.365(2) 1.111(3) 0.14(2) Uiso 0.35(4) 1 d D . P A 1
H196 H 0.981884 0.395741 1.101487 0.170 Uiso 0.35(4) 1 calc R U P A 1
C67B C 0.3948(11) 0.5115(7) 1.0684(11) 0.066(5) Uiso 0.522(14) 1 d D . P B 2
H205 H 0.388808 0.520213 1.011682 0.079 Uiso 0.522(14) 1 calc R U P B 2
H206 H 0.384010 0.542699 1.096225 0.079 Uiso 0.522(14) 1 calc R U P B 2
C55A C 0.6299(12) 0.4517(8) 1.1156(14) 0.076(7) Uiso 0.478(14) 1 d D . P B 1
H207 H 0.603911 0.481162 1.137063 0.092 Uiso 0.478(14) 1 calc R U P B 1
H208 H 0.648545 0.463594 1.068833 0.092 Uiso 0.478(14) 1 calc R U P B 1
C57A C 0.7894(10) 0.4757(6) 1.1943(9) 0.038(4) Uiso 0.478(14) 1 d D . P B 1
H209 H 0.805922 0.482819 1.144573 0.045 Uiso 0.478(14) 1 calc R U P B 1
H210 H 0.766811 0.507474 1.212618 0.045 Uiso 0.478(14) 1 calc R U P B 1
C56A C 0.7131(12) 0.4314(8) 1.1796(13) 0.080(7) Uiso 0.478(14) 1 d D . P B 1
H211 H 0.736005 0.399725 1.161112 0.096 Uiso 0.478(14) 1 calc R U P B 1
H212 H 0.697756 0.423959 1.229792 0.096 Uiso 0.478(14) 1 calc R U P B 1
C58A C 0.8707(15) 0.4538(9) 1.2593(14) 0.094(8) Uiso 0.478(14) 1 d D . P B 1
H247 H 0.856405 0.453076 1.310527 0.140 Uiso 0.478(14) 1 calc R U P B 1
H248 H 0.925924 0.474969 1.265336 0.140 Uiso 0.478(14) 1 calc R U P B 1
H249 H 0.882843 0.419036 1.244503 0.140 Uiso 0.478(14) 1 calc R U P B 1
C64B C 1.0770(14) 0.3358(9) 1.0527(12) 0.076(7) Uiso 0.65(4) 1 d D . P A 2
H189 H 1.108008 0.340282 1.013318 0.03(3) Uiso 0.65(4) 1 calc R . P A 2
C63B C 1.072(2) 0.2859(12) 1.082(2) 0.137(12) Uiso 0.65(4) 1 d D . P A 2
H190 H 1.097371 0.256806 1.064552 0.25(15) Uiso 0.65(4) 1 calc R . P A 2
C62B C 1.0260(15) 0.2840(9) 1.1394(16) 0.088(7) Uiso 0.65(4) 1 d D . P A 2
H191 H 1.019642 0.252285 1.163429 0.16(9) Uiso 0.65(4) 1 calc R . P A 2
C59B C 1.0388(10) 0.3791(6) 1.0785(9) 0.049(5) Uiso 0.65(4) 1 d D . P A 2
H192 H 1.042139 0.411289 1.054675 0.14(7) Uiso 0.65(4) 1 calc R . P A 2
C61B C 0.989(2) 0.3269(9) 1.1621(18) 0.110(10) Uiso 0.65(4) 1 d D . P A 2
H193 H 0.955256 0.322649 1.199204 0.3(2) Uiso 0.65(4) 1 calc R . P A 2
C60B C 0.9976(15) 0.3751(8) 1.1365(12) 0.086(7) Uiso 0.65(4) 1 d D . P A 2
H194 H 0.975753 0.404007 1.158078 0.19(11) Uiso 0.65(4) 1 calc R . P A 2
C66A C 0.4280(12) 0.4822(7) 1.0848(12) 0.062(6) Uiso 0.478(14) 1 d D . P B 1
H216 H 0.448732 0.470158 1.141490 0.075 Uiso 0.478(14) 1 calc R U P B 1
H217 H 0.455588 0.516407 1.084282 0.075 Uiso 0.478(14) 1 calc R U P B 1
C58B C 0.8706(18) 0.4880(11) 1.1923(19) 0.137(11) Uiso 0.522(14) 1 d D . P B 2
H250 H 0.827825 0.515965 1.168637 0.205 Uiso 0.522(14) 1 calc R U P B 2
H251 H 0.899390 0.475475 1.152548 0.205 Uiso 0.522(14) 1 calc R U P B 2
H252 H 0.919142 0.500226 1.240313 0.205 Uiso 0.522(14) 1 calc R U P B 2
C68A C 0.277(2) 0.4939(14) 1.118(2) 0.136(12) Uiso 0.478(14) 1 d D . P B 1
H253 H 0.298381 0.468129 1.160310 0.204 Uiso 0.478(14) 1 calc R U P B 1
H254 H 0.209576 0.489531 1.091151 0.204 Uiso 0.478(14) 1 calc R U P B 1
H255 H 0.288246 0.527999 1.142033 0.204 Uiso 0.478(14) 1 calc R U P B 1
C55B C 0.6496(14) 0.4313(9) 1.1574(14) 0.092(7) Uiso 0.522(14) 1 d D . P B 2
H237 H 0.627891 0.441293 1.203417 0.110 Uiso 0.522(14) 1 calc R U P B 2
H238 H 0.688332 0.400478 1.175111 0.110 Uiso 0.522(14) 1 calc R U P B 2
C57B C 0.8186(16) 0.4463(12) 1.215(2) 0.142(12) Uiso 0.522(14) 1 d D . P B 2
H239 H 0.823497 0.446767 1.273199 0.171 Uiso 0.522(14) 1 calc R U P B 2
H240 H 0.835420 0.412299 1.199367 0.171 Uiso 0.522(14) 1 calc R U P B 2
C67A C 0.3253(14) 0.4883(12) 1.0599(14) 0.083(8) Uiso 0.478(14) 1 d D . P B 1
H230 H 0.309865 0.518389 1.023900 0.100 Uiso 0.478(14) 1 calc R U P B 1
H231 H 0.298261 0.458273 1.026240 0.100 Uiso 0.478(14) 1 calc R U P B 1
C65A C 0.4683(14) 0.4472(7) 1.0365(11) 0.056(5) Uiso 0.478(14) 1 d D . P B 1
H232 H 0.487191 0.467782 0.996503 0.067 Uiso 0.478(14) 1 calc R U P B 1
H233 H 0.418780 0.423507 1.005989 0.067 Uiso 0.478(14) 1 calc R U P B 1
C56B C 0.7098(15) 0.4684(11) 1.152(2) 0.153(13) Uiso 0.522(14) 1 d D . P B 2
H241 H 0.693262 0.501387 1.171512 0.183 Uiso 0.522(14) 1 calc R U P B 2
H242 H 0.710476 0.472431 1.095684 0.183 Uiso 0.522(14) 1 calc R U P B 2
O18 O 0.6555(3) 0.4970(2) 0.6993(3) 0.0425(13) Uani 1 1 d . . . . .
H243 H 0.607048 0.487246 0.663508 0.064 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
P001 O002 1.489(5) . ?
P001 O00E 1.496(5) . ?
P001 O18 1.597(5) . ?
P001 C02E 1.796(8) . ?
O003 C01J 1.415(8) . ?
O003 C01M 1.445(8) . ?
O004 C01A 1.428(9) . ?
O004 C018 1.440(8) . ?
O005 C02K 1.411(9) . ?
O005 C01L 1.448(9) . ?
O006 C024 1.402(9) . ?
O006 C01I 1.426(8) . ?
O007 C02K 1.399(9) . ?
O007 C01N 1.446(9) . ?
O008 C01G 1.232(9) . ?
O009 C01J 1.417(8) . ?
O009 C01V 1.426(8) . ?
O00A C01R 1.418(8) . ?
O00A C03Q 1.426(10) . ?
O00B C01O 1.243(8) . ?
O00C C01A 1.409(8) . ?
O00C C01H 1.429(8) . ?
O00D C016 1.211(8) . ?
O00F C01F 1.414(8) . ?
O00F C02Y 1.444(10) . ?
O00G C019 1.417(8) . ?
O00G C02C 1.431(9) . ?
O00H C02A 1.420(9) . ?
O00H C030 1.433(9) . ?
O00I C02L 1.417(9) . ?
O00I C01Z 1.449(9) . ?
O00K C024 1.407(9) . ?
O00K C029 1.423(9) . ?
O00L C02I 1.436(9) . ?
O00L C02L 1.440(9) . ?
O00M C03X 1.401(11) . ?
O00M C023 1.435(9) . ?
O00N C03J 1.428(10) . ?
O00N C01Q 1.441(9) . ?
O00O C020 1.236(9) . ?
O00P C01K 1.237(8) . ?
O00Q C03K 1.414(12) . ?
O00Q C02X 1.436(10) . ?
O00R C03K 1.409(14) . ?
O00R C02G 1.437(9) . ?
O00S C028 1.388(13) . ?
O00S C026 1.438(9) . ?
N20 C01K 1.353(9) . ?
N20 C51 1.404(9) . ?
N20 H163 0.8800 . ?
N19 C016 1.354(10) . ?
N19 C50 1.433(10) . ?
N19 H144 0.8800 . ?
O00V C045 1.393(12) . ?
O00V C02F 1.423(10) . ?
O00W C028 1.426(11) . ?
O00W C02Q 1.442(10) . ?
N18 C01G 1.347(9) . ?
N18 C022 1.408(10) . ?
N18 H120 0.8800 . ?
N00Y C020 1.323(11) . ?
N00Y C53 1.411(10) . ?
N00Y H26 0.8800 . ?
O11 C038 1.384(10) . ?
O11 C04I 1.427(12) . ?
O010 C01W 1.215(10) . ?
O13 C04G 1.369(13) . ?
O13 C03H 1.406(10) . ?
O12 C03W 1.404(12) . ?
O12 C037 1.418(10) . ?
N013 C01W 1.304(11) . ?
N013 C034 1.429(13) . ?
N013 H7 0.8800 . ?
O15 C04E 1.426(13) . ?
O15 C03O 1.427(11) . ?
C51 C02U 1.378(11) . ?
C51 C02P 1.389(11) . ?
C016 C01M 1.527(10) . ?
N017 C02V 1.354(11) . ?
N017 C02D 1.419(12) . ?
N017 H96 0.8800 . ?
C018 C01N 1.495(11) . ?
C018 C01K 1.508(11) . ?
C018 H164 1.0000 . ?
C019 C01R 1.502(10) . ?
C019 C01H 1.544(10) . ?
C019 H145 1.0000 . ?
C01A C02A 1.517(11) . ?
C01A H165 1.0000 . ?
C53 C02O 1.367(12) . ?
C53 C02S 1.380(12) . ?
N01C C01O 1.330(10) . ?
N01C C01X 1.440(10) . ?
N01C H46 0.8800 . ?
C50 C03S 1.359(12) . ?
C50 C021 1.380(12) . ?
O01E C02V 1.222(10) . ?
C01F C01Q 1.512(10) . ?
C01F C01V 1.528(10) . ?
C01F H121 1.0000 . ?
C01G C01I 1.516(11) . ?
C01H C01M 1.528(10) . ?
C01H H146 1.0000 . ?
C01I C01V 1.527(10) . ?
C01I H122 1.0000 . ?
C01J C01R 1.495(10) . ?
C01J H147 1.0000 . ?
C01L C01O 1.493(11) . ?
C01L C01Z 1.530(11) . ?
C01L H47 1.0000 . ?
C01M H148 1.0000 . ?
C01N C023 1.525(11) . ?
C01N H166 1.0000 . ?
O16 C69 1.350(12) . ?
O16 C03U 1.422(15) . ?
C01Q C024 1.514(11) . ?
C01Q H123 1.0000 . ?
C01R H149 1.0000 . ?
O17 C02R 1.438(11) . ?
O17 C04S 1.451(19) . ?
C01T C03B 1.368(12) . ?
C01T C02B 1.380(13) . ?
C01T C040 1.501(13) . ?
N21 C65B 1.336(17) . ?
N21 C55A 1.437(18) . ?
N21 C03Y 1.496(11) . ?
N21 C035 1.553(12) . ?
N21 C55B 1.566(19) . ?
N21 C65A 1.680(18) . ?
C01V H124 1.0000 . ?
C01W C026 1.547(14) . ?
C01X C036 1.355(12) . ?
C01X C025 1.375(11) . ?
C01Y C02H 1.373(12) . ?
C01Y C03F 1.385(12) . ?
C01Y C03N 1.506(12) . ?
C01Z C037 1.530(11) . ?
C01Z H48 1.0000 . ?
C020 C02I 1.526(11) . ?
C021 C02J 1.369(12) . ?
C021 H150 0.9500 . ?
C022 C032 1.372(11) . ?
C022 C02Z 1.390(12) . ?
C023 C02A 1.520(10) . ?
C023 H167 1.0000 . ?
C024 H125 1.0000 . ?
C025 C02B 1.387(12) . ?
C025 H49 0.9500 . ?
C026 C02X 1.517(13) . ?
C026 H8 1.0000 . ?
O14 C03A 1.422(13) . ?
O14 C04L 1.458(13) . ?
C028 C03A 1.534(14) . ?
C028 H9 1.0000 . ?
C029 C02R 1.502(14) . ?
C029 C02G 1.519(12) . ?
C029 H97 1.0000 . ?
C02A H168 1.0000 . ?
C02B H50 0.9500 . ?
C02C H151 0.9800 . ?
C02C H152 0.9800 . ?
C02C H153 0.9800 . ?
C02D C039 1.378(13) . ?
C02D C03I 1.388(14) . ?
C02E C046 1.378(12) . ?
C02E C02N 1.395(11) . ?
C02F C02Q 1.493(12) . ?
C02F C03H 1.514(12) . ?
C02F H27 1.0000 . ?
C02G C02V 1.527(14) . ?
C02G H98 1.0000 . ?
C02H C02P 1.366(12) . ?
C02H H169 0.9500 . ?
C02I C02Q 1.535(12) . ?
C02I H28 1.0000 . ?
C02J C02M 1.357(14) . ?
C02J H154 0.9500 . ?
C02K C038 1.541(12) . ?
C02K H51 1.0000 . ?
C02L C03H 1.527(12) . ?
C02L H45 1.0000 . ?
C02M C03T 1.339(14) . ?
C02M C04C 1.495(13) . ?
C02N C02W 1.344(13) . ?
C02N H126 0.9500 . ?
C02O C03D 1.401(14) . ?
C02O H30 0.9500 . ?
C02P H170 0.9500 . ?
C02Q H31 1.0000 . ?
C02R C03U 1.514(12) . ?
C02R H99 1.0000 . ?
C02S C03C 1.356(13) . ?
C02S H32 0.9500 . ?
C02T C034 1.371(14) . ?
C02T C03G 1.392(16) . ?
C02T H10 0.9500 . ?
C02U C03F 1.373(13) . ?
C02U H171 0.9500 . ?
C02W C043 1.386(14) . ?
C02W H127 0.9500 . ?
C02X C03O 1.476(15) . ?
C02X H11 1.0000 . ?
C02Y H128 0.9800 . ?
C02Y H129 0.9800 . ?
C02Y H130 0.9800 . ?
C02Z C03M 1.359(14) . ?
C02Z H131 0.9500 . ?
C030 H172 0.9800 . ?
C030 H173 0.9800 . ?
C030 H174 0.9800 . ?
C031 C03Z 1.356(16) . ?
C031 C034 1.407(14) . ?
C031 H12 0.9500 . ?
C032 C03R 1.370(12) . ?
C032 H132 0.9500 . ?
C033 C03C 1.349(15) . ?
C033 C03D 1.394(15) . ?
C033 C04F 1.518(15) . ?
C035 C03E 1.430(15) . ?
C035 H65 0.9900 . ?
C035 H66 0.9900 . ?
C036 C03B 1.375(12) . ?
C036 H52 0.9500 . ?
C037 C038 1.511(12) . ?
C037 H53 1.0000 . ?
C038 H54 1.0000 . ?
C039 C044 1.378(14) . ?
C039 H100 0.9500 . ?
C03A C03O 1.511(13) . ?
C03A H13 1.0000 . ?
C03B H55 0.9500 . ?
C03C H33 0.9500 . ?
C03D H34 0.9500 . ?
C03E C048 1.555(16) . ?
C03E H67 0.9900 . ?
C03E H68 0.9900 . ?
C03F H175 0.9500 . ?
C03G C042 1.390(18) . ?
C03G H14 0.9500 . ?
C03H H35 1.0000 . ?
C03I C049 1.41(2) . ?
C03I H101 0.9500 . ?
C03J H133 0.9800 . ?
C03J H134 0.9800 . ?
C03J H135 0.9800 . ?
C03K C03U 1.529(14) . ?
C03K H102 1.0000 . ?
C03L C03M 1.381(14) . ?
C03L C03R 1.403(14) . ?
C03L C04H 1.508(14) . ?
C03M H136 0.9500 . ?
C03N H176 0.9800 . ?
C03N H177 0.9800 . ?
C03N H178 0.9800 . ?
C03O H15 1.0000 . ?
C03P C03Y 1.477(13) . ?
C03P C04A 1.567(14) . ?
C03P H69 0.9900 . ?
C03P H70 0.9900 . ?
C03Q H155 0.9800 . ?
C03Q H156 0.9800 . ?
C03Q H157 0.9800 . ?
C03R H137 0.9500 . ?
C03S C03T 1.407(14) . ?
C03S H158 0.9500 . ?
C03T H159 0.9500 . ?
C03U H103 1.0000 . ?
C61A C62A 1.37(2) . ?
C61A C60A 1.38(3) . ?
C61A H183 0.9500 . ?
C03W H56 0.9800 . ?
C03W H57 0.9800 . ?
C03W H58 0.9800 . ?
C03X H179 0.9800 . ?
C03X H180 0.9800 . ?
C03X H181 0.9800 . ?
C03Y H71 0.9900 . ?
C03Y H72 0.9900 . ?
C03Z C042 1.362(16) . ?
C03Z H16 0.9500 . ?
C040 H59 0.9800 . ?
C040 H60 0.9800 . ?
C040 H61 0.9800 . ?
C041 C043 1.366(14) . ?
C041 C046 1.374(14) . ?
C041 H138 0.9500 . ?
C042 C04X 1.51(2) . ?
C043 H139 0.9500 . ?
C044 C047 1.367(15) . ?
C044 H104 0.9500 . ?
C045 H36 0.9800 . ?
C045 H37 0.9800 . ?
C045 H38 0.9800 . ?
C046 H140 0.9500 . ?
C047 C049 1.37(2) . ?
C047 C04W 1.516(19) . ?
C048 C04O 1.470(15) . ?
C048 H73 0.9900 . ?
C048 H74 0.9900 . ?
C049 H105 0.9500 . ?
C04A C04M 1.404(17) . ?
C04A H106 0.9900 . ?
C04A H107 0.9900 . ?
C60A C59A 1.43(3) . ?
C60A H184 0.9500 . ?
C04C H160 0.9800 . ?
C04C H161 0.9800 . ?
C04C H162 0.9800 . ?
C62A C63A 1.36(3) . ?
C62A H185 0.9500 . ?
C04E H17 0.9800 . ?
C04E H18 0.9800 . ?
C04E H19 0.9800 . ?
C04F H39 0.9800 . ?
C04F H40 0.9800 . ?
C04F H41 0.9800 . ?
C04G H42 0.9800 . ?
C04G H43 0.9800 . ?
C04G H44 0.9800 . ?
C04H H141 0.9800 . ?
C04H H142 0.9800 . ?
C04H H143 0.9800 . ?
C04I H62 0.9800 . ?
C04I H63 0.9800 . ?
C04I H64 0.9800 . ?
C65B C66B 1.487(19) . ?
C65B H198 0.9900 . ?
C65B H199 0.9900 . ?
C63A C64A 1.39(3) . ?
C63A H197 0.9500 . ?
C04L H20 0.9800 . ?
C04L H21 0.9800 . ?
C04L H22 0.9800 . ?
C04M H108 0.9800 . ?
C04M H109 0.9800 . ?
C04M H110 0.9800 . ?
C68B C67B 1.66(2) . ?
C68B H244 0.9800 . ?
C68B H245 0.9800 . ?
C68B H246 0.9800 . ?
C04O H80 0.9800 . ?
C04O H81 0.9800 . ?
C04O H82 0.9800 . ?
C64A C59A 1.41(3) . ?
C64A H195 0.9500 . ?
C66B C67B 1.498(19) . ?
C66B H203 0.9900 . ?
C66B H204 0.9900 . ?
C69 H111 0.9800 . ?
C69 H112 0.9800 . ?
C69 H113 0.9800 . ?
C04S H114 0.9800 . ?
C04S H115 0.9800 . ?
C04S H116 0.9800 . ?
C04W H117 0.9800 . ?
C04W H118 0.9800 . ?
C04W H119 0.9800 . ?
C04X H23 0.9800 . ?
C04X H24 0.9800 . ?
C04X H25 0.9800 . ?
C59A H196 0.9500 . ?
C67B H205 0.9900 . ?
C67B H206 0.9900 . ?
C55A C56A 1.50(2) . ?
C55A H207 0.9900 . ?
C55A H208 0.9900 . ?
C57A C58A 1.50(2) . ?
C57A C56A 1.60(2) . ?
C57A H209 0.9900 . ?
C57A H210 0.9900 . ?
C56A H211 0.9900 . ?
C56A H212 0.9900 . ?
C58A H247 0.9800 . ?
C58A H248 0.9800 . ?
C58A H249 0.9800 . ?
C64B C59B 1.41(2) . ?
C64B C63B 1.42(2) . ?
C64B H189 0.9500 . ?
C63B C62B 1.38(2) . ?
C63B H190 0.9500 . ?
C62B C61B 1.36(2) . ?
C62B H191 0.9500 . ?
C59B C60B 1.34(2) . ?
C59B H192 0.9500 . ?
C61B C60B 1.36(2) . ?
C61B H193 0.9500 . ?
C60B H194 0.9500 . ?
C66A C67A 1.48(2) . ?
C66A C65A 1.497(19) . ?
C66A H216 0.9900 . ?
C66A H217 0.9900 . ?
C58B C57B 1.47(2) . ?
C58B H250 0.9800 . ?
C58B H251 0.9800 . ?
C58B H252 0.9800 . ?
C68A C67A 1.43(2) . ?
C68A H253 0.9800 . ?
C68A H254 0.9800 . ?
C68A H255 0.9800 . ?
C55B C56B 1.35(2) . ?
C55B H237 0.9900 . ?
C55B H238 0.9900 . ?
C57B C56B 1.77(3) . ?
C57B H239 0.9900 . ?
C57B H240 0.9900 . ?
C67A H230 0.9900 . ?
C67A H231 0.9900 . ?
C65A H232 0.9900 . ?
C65A H233 0.9900 . ?
C56B H241 0.9900 . ?
C56B H242 0.9900 . ?
O18 H243 0.8400 . ?

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
O002 P001 O00E 118.8(3) . . ?
O002 P001 O18 108.7(3) . . ?
O00E P001 O18 106.6(3) . . ?
O002 P001 C02E 110.9(3) . . ?
O00E P001 C02E 107.6(3) . . ?
O18 P001 C02E 103.1(3) . . ?
C01J O003 C01M 113.6(5) . . ?
C01A O004 C018 112.1(5) . . ?
C02K O005 C01L 116.3(6) . . ?
C024 O006 C01I 111.5(6) . . ?
C02K O007 C01N 117.0(6) . . ?
C01J O009 C01V 117.0(5) . . ?
C01R O00A C03Q 116.4(6) . . ?
C01A O00C C01H 118.6(5) . . ?
C01F O00F C02Y 113.1(5) . . ?
C019 O00G C02C 112.6(6) . . ?
C02A O00H C030 114.1(6) . . ?
C02L O00I C01Z 115.9(6) . . ?
C024 O00K C029 119.8(6) . . ?
C02I O00L C02L 114.2(6) . . ?
C03X O00M C023 113.9(6) . . ?
C03J O00N C01Q 112.9(7) . . ?
C03K O00Q C02X 117.5(7) . . ?
C03K O00R C02G 111.7(8) . . ?
C028 O00S C026 111.9(8) . . ?
C01K N20 C51 128.2(6) . . ?
C01K N20 H163 115.9 . . ?
C51 N20 H163 115.9 . . ?
C016 N19 C50 128.0(6) . . ?
C016 N19 H144 116.0 . . ?
C50 N19 H144 116.0 . . ?
C045 O00V C02F 115.9(7) . . ?
C028 O00W C02Q 119.3(6) . . ?
C01G N18 C022 123.3(7) . . ?
C01G N18 H120 118.3 . . ?
C022 N18 H120 118.3 . . ?
C020 N00Y C53 125.5(7) . . ?
C020 N00Y H26 117.2 . . ?
C53 N00Y H26 117.2 . . ?
C038 O11 C04I 115.5(9) . . ?
C04G O13 C03H 114.9(7) . . ?
C03W O12 C037 115.0(8) . . ?
C01W N013 C034 124.6(8) . . ?
C01W N013 H7 117.7 . . ?
C034 N013 H7 117.7 . . ?
C04E O15 C03O 114.8(7) . . ?
C02U C51 C02P 118.3(8) . . ?
C02U C51 N20 124.2(7) . . ?
C02P C51 N20 117.4(7) . . ?
O00D C016 N19 124.7(7) . . ?
O00D C016 C01M 122.5(7) . . ?
N19 C016 C01M 112.7(6) . . ?
C02V N017 C02D 128.1(8) . . ?
C02V N017 H96 115.9 . . ?
C02D N017 H96 115.9 . . ?
O004 C018 C01N 110.3(5) . . ?
O004 C018 C01K 104.0(6) . . ?
C01N C018 C01K 111.8(6) . . ?
O004 C018 H164 110.2 . . ?
C01N C018 H164 110.2 . . ?
C01K C018 H164 110.2 . . ?
O00G C019 C01R 112.3(6) . . ?
O00G C019 C01H 108.6(5) . . ?
C01R C019 C01H 110.6(6) . . ?
O00G C019 H145 108.4 . . ?
C01R C019 H145 108.4 . . ?
C01H C019 H145 108.4 . . ?
O00C C01A O004 106.1(5) . . ?
O00C C01A C02A 113.7(6) . . ?
O004 C01A C02A 107.9(6) . . ?
O00C C01A H165 109.7 . . ?
O004 C01A H165 109.7 . . ?
C02A C01A H165 109.7 . . ?
C02O C53 C02S 119.2(8) . . ?
C02O C53 N00Y 118.1(7) . . ?
C02S C53 N00Y 122.7(8) . . ?
C01O N01C C01X 125.1(6) . . ?
C01O N01C H46 117.4 . . ?
C01X N01C H46 117.4 . . ?
C03S C50 C021 118.3(8) . . ?
C03S C50 N19 123.6(8) . . ?
C021 C50 N19 118.0(7) . . ?
O00F C01F C01Q 111.7(6) . . ?
O00F C01F C01V 108.5(5) . . ?
C01Q C01F C01V 108.8(6) . . ?
O00F C01F H121 109.3 . . ?
C01Q C01F H121 109.3 . . ?
C01V C01F H121 109.3 . . ?
O008 C01G N18 123.1(7) . . ?
O008 C01G C01I 121.3(7) . . ?
N18 C01G C01I 115.6(7) . . ?
O00C C01H C01M 110.7(6) . . ?
O00C C01H C019 104.6(5) . . ?
C01M C01H C019 109.1(5) . . ?
O00C C01H H146 110.7 . . ?
C01M C01H H146 110.7 . . ?
C019 C01H H146 110.7 . . ?
O006 C01I C01G 106.2(6) . . ?
O006 C01I C01V 112.0(6) . . ?
C01G C01I C01V 110.6(6) . . ?
O006 C01I H122 109.3 . . ?
C01G C01I H122 109.3 . . ?
C01V C01I H122 109.3 . . ?
O003 C01J O009 109.8(6) . . ?
O003 C01J C01R 110.8(5) . . ?
O009 C01J C01R 106.6(6) . . ?
O003 C01J H147 109.9 . . ?
O009 C01J H147 109.9 . . ?
C01R C01J H147 109.9 . . ?
O00P C01K N20 124.2(7) . . ?
O00P C01K C018 120.5(6) . . ?
N20 C01K C018 115.2(6) . . ?
O005 C01L C01O 107.2(6) . . ?
O005 C01L C01Z 109.7(5) . . ?
C01O C01L C01Z 109.2(6) . . ?
O005 C01L H47 110.2 . . ?
C01O C01L H47 110.2 . . ?
C01Z C01L H47 110.2 . . ?
O003 C01M C016 102.7(5) . . ?
O003 C01M C01H 110.3(6) . . ?
C016 C01M C01H 114.4(6) . . ?
O003 C01M H148 109.7 . . ?
C016 C01M H148 109.7 . . ?
C01H C01M H148 109.7 . . ?
O007 C01N C018 110.5(5) . . ?
O007 C01N C023 105.9(6) . . ?
C018 C01N C023 113.2(6) . . ?
O007 C01N H166 109.0 . . ?
C018 C01N H166 109.0 . . ?
C023 C01N H166 109.0 . . ?
O00B C01O N01C 121.8(7) . . ?
O00B C01O C01L 122.4(7) . . ?
N01C C01O C01L 115.5(6) . . ?
C69 O16 C03U 117.9(12) . . ?
O00N C01Q C01F 105.3(6) . . ?
O00N C01Q C024 113.6(6) . . ?
C01F C01Q C024 109.1(6) . . ?
O00N C01Q H123 109.6 . . ?
C01F C01Q H123 109.6 . . ?
C024 C01Q H123 109.6 . . ?
O00A C01R C01J 108.2(5) . . ?
O00A C01R C019 113.3(6) . . ?
C01J C01R C019 110.9(6) . . ?
O00A C01R H149 108.1 . . ?
C01J C01R H149 108.1 . . ?
C019 C01R H149 108.1 . . ?
C02R O17 C04S 115.6(10) . . ?
C03B C01T C02B 117.2(8) . . ?
C03B C01T C040 122.9(9) . . ?
C02B C01T C040 119.9(8) . . ?
C65B N21 C03Y 121.1(12) . . ?
C55A N21 C03Y 123.1(11) . . ?
C65B N21 C035 109.5(10) . . ?
C55A N21 C035 108.3(11) . . ?
C03Y N21 C035 110.8(7) . . ?
C65B N21 C55B 109.4(15) . . ?
C03Y N21 C55B 92.8(11) . . ?
C035 N21 C55B 112.1(12) . . ?
C55A N21 C65A 100.7(13) . . ?
C03Y N21 C65A 107.6(10) . . ?
C035 N21 C65A 104.2(9) . . ?
O009 C01V C01I 104.5(5) . . ?
O009 C01V C01F 110.1(6) . . ?
C01I C01V C01F 112.1(5) . . ?
O009 C01V H124 110.0 . . ?
C01I C01V H124 110.0 . . ?
C01F C01V H124 110.0 . . ?
O010 C01W N013 126.9(11) . . ?
O010 C01W C026 118.4(9) . . ?
N013 C01W C026 114.7(8) . . ?
C036 C01X C025 120.3(8) . . ?
C036 C01X N01C 120.2(7) . . ?
C025 C01X N01C 119.3(8) . . ?
C02H C01Y C03F 115.9(8) . . ?
C02H C01Y C03N 122.6(8) . . ?
C03F C01Y C03N 121.6(8) . . ?
O00I C01Z C01L 107.3(6) . . ?
O00I C01Z C037 109.3(7) . . ?
C01L C01Z C037 113.1(6) . . ?
O00I C01Z H48 109.0 . . ?
C01L C01Z H48 109.0 . . ?
C037 C01Z H48 109.0 . . ?
O00O C020 N00Y 124.8(7) . . ?
O00O C020 C02I 118.9(8) . . ?
N00Y C020 C02I 116.2(7) . . ?
C02J C021 C50 120.0(8) . . ?
C02J C021 H150 120.0 . . ?
C50 C021 H150 120.0 . . ?
C032 C022 C02Z 119.2(8) . . ?
C032 C022 N18 120.5(7) . . ?
C02Z C022 N18 120.2(7) . . ?
O00M C023 C02A 108.7(5) . . ?
O00M C023 C01N 108.7(6) . . ?
C02A C023 C01N 110.9(6) . . ?
O00M C023 H167 109.5 . . ?
C02A C023 H167 109.5 . . ?
C01N C023 H167 109.5 . . ?
O006 C024 O00K 111.8(6) . . ?
O006 C024 C01Q 109.3(6) . . ?
O00K C024 C01Q 108.4(7) . . ?
O006 C024 H125 109.1 . . ?
O00K C024 H125 109.1 . . ?
C01Q C024 H125 109.1 . . ?
C01X C025 C02B 118.7(8) . . ?
C01X C025 H49 120.6 . . ?
C02B C025 H49 120.6 . . ?
O00S C026 C02X 110.4(7) . . ?
O00S C026 C01W 103.6(8) . . ?
C02X C026 C01W 111.9(8) . . ?
O00S C026 H8 110.3 . . ?
C02X C026 H8 110.3 . . ?
C01W C026 H8 110.3 . . ?
C03A O14 C04L 111.3(10) . . ?
O00S C028 O00W 113.7(8) . . ?
O00S C028 C03A 110.2(8) . . ?
O00W C028 C03A 108.4(9) . . ?
O00S C028 H9 108.1 . . ?
O00W C028 H9 108.1 . . ?
C03A C028 H9 108.1 . . ?
O00K C029 C02R 106.3(8) . . ?
O00K C029 C02G 108.5(6) . . ?
C02R C029 C02G 111.7(7) . . ?
O00K C029 H97 110.1 . . ?
C02R C029 H97 110.1 . . ?
C02G C029 H97 110.1 . . ?
O00H C02A C01A 113.9(6) . . ?
O00H C02A C023 106.8(6) . . ?
C01A C02A C023 112.1(6) . . ?
O00H C02A H168 107.9 . . ?
C01A C02A H168 107.9 . . ?
C023 C02A H168 107.9 . . ?
C01T C02B C025 121.8(8) . . ?
C01T C02B H50 119.1 . . ?
C025 C02B H50 119.1 . . ?
O00G C02C H151 109.5 . . ?
O00G C02C H152 109.5 . . ?
H151 C02C H152 109.5 . . ?
O00G C02C H153 109.5 . . ?
H151 C02C H153 109.5 . . ?
H152 C02C H153 109.5 . . ?
C039 C02D C03I 119.9(11) . . ?
C039 C02D N017 116.7(8) . . ?
C03I C02D N017 123.3(10) . . ?
C046 C02E C02N 116.8(8) . . ?
C046 C02E P001 122.2(6) . . ?
C02N C02E P001 120.9(7) . . ?
O00V C02F C02Q 111.3(7) . . ?
O00V C02F C03H 113.0(8) . . ?
C02Q C02F C03H 110.8(7) . . ?
O00V C02F H27 107.2 . . ?
C02Q C02F H27 107.2 . . ?
C03H C02F H27 107.2 . . ?
O00R C02G C029 112.8(6) . . ?
O00R C02G C02V 101.7(7) . . ?
C029 C02G C02V 110.1(7) . . ?
O00R C02G H98 110.7 . . ?
C029 C02G H98 110.7 . . ?
C02V C02G H98 110.7 . . ?
C02P C02H C01Y 123.3(8) . . ?
C02P C02H H169 118.3 . . ?
C01Y C02H H169 118.3 . . ?
O00L C02I C020 103.9(6) . . ?
O00L C02I C02Q 112.1(7) . . ?
C020 C02I C02Q 112.7(6) . . ?
O00L C02I H28 109.3 . . ?
C020 C02I H28 109.3 . . ?
C02Q C02I H28 109.3 . . ?
C02M C02J C021 123.2(9) . . ?
C02M C02J H154 118.4 . . ?
C021 C02J H154 118.4 . . ?
O007 C02K O005 113.6(5) . . ?
O007 C02K C038 107.8(7) . . ?
O005 C02K C038 108.7(6) . . ?
O007 C02K H51 108.9 . . ?
O005 C02K H51 108.9 . . ?
C038 C02K H51 108.9 . . ?
O00I C02L O00L 111.1(6) . . ?
O00I C02L C03H 109.9(6) . . ?
O00L C02L C03H 108.2(6) . . ?
O00I C02L H45 109.2 . . ?
O00L C02L H45 109.2 . . ?
C03H C02L H45 109.2 . . ?
C03T C02M C02J 116.0(9) . . ?
C03T C02M C04C 121.1(10) . . ?
C02J C02M C04C 122.8(10) . . ?
C02W C02N C02E 122.0(9) . . ?
C02W C02N H126 119.0 . . ?
C02E C02N H126 119.0 . . ?
C53 C02O C03D 119.3(9) . . ?
C53 C02O H30 120.3 . . ?
C03D C02O H30 120.3 . . ?
C02H C02P C51 119.8(8) . . ?
C02H C02P H170 120.1 . . ?
C51 C02P H170 120.1 . . ?
O00W C02Q C02F 107.6(7) . . ?
O00W C02Q C02I 109.0(7) . . ?
C02F C02Q C02I 111.0(6) . . ?
O00W C02Q H31 109.7 . . ?
C02F C02Q H31 109.7 . . ?
C02I C02Q H31 109.7 . . ?
O17 C02R C029 110.5(7) . . ?
O17 C02R C03U 110.6(7) . . ?
C029 C02R C03U 109.4(10) . . ?
O17 C02R H99 108.8 . . ?
C029 C02R H99 108.8 . . ?
C03U C02R H99 108.8 . . ?
C03C C02S C53 119.8(9) . . ?
C03C C02S H32 120.1 . . ?
C53 C02S H32 120.1 . . ?
C034 C02T C03G 119.2(11) . . ?
C034 C02T H10 120.4 . . ?
C03G C02T H10 120.4 . . ?
C03F C02U C51 120.3(8) . . ?
C03F C02U H171 119.9 . . ?
C51 C02U H171 119.9 . . ?
O01E C02V N017 124.6(10) . . ?
O01E C02V C02G 120.5(9) . . ?
N017 C02V C02G 115.0(8) . . ?
C02N C02W C043 120.2(9) . . ?
C02N C02W H127 119.9 . . ?
C043 C02W H127 119.9 . . ?
O00Q C02X C03O 109.2(8) . . ?
O00Q C02X C026 109.9(7) . . ?
C03O C02X C026 111.8(8) . . ?
O00Q C02X H11 108.6 . . ?
C03O C02X H11 108.6 . . ?
C026 C02X H11 108.6 . . ?
O00F C02Y H128 109.5 . . ?
O00F C02Y H129 109.5 . . ?
H128 C02Y H129 109.5 . . ?
O00F C02Y H130 109.5 . . ?
H128 C02Y H130 109.5 . . ?
H129 C02Y H130 109.5 . . ?
C03M C02Z C022 121.1(9) . . ?
C03M C02Z H131 119.5 . . ?
C022 C02Z H131 119.5 . . ?
O00H C030 H172 109.5 . . ?
O00H C030 H173 109.5 . . ?
H172 C030 H173 109.5 . . ?
O00H C030 H174 109.5 . . ?
H172 C030 H174 109.5 . . ?
H173 C030 H174 109.5 . . ?
C03Z C031 C034 119.5(10) . . ?
C03Z C031 H12 120.2 . . ?
C034 C031 H12 120.2 . . ?
C03R C032 C022 120.1(8) . . ?
C03R C032 H132 119.9 . . ?
C022 C032 H132 119.9 . . ?
C03C C033 C03D 116.2(9) . . ?
C03C C033 C04F 123.7(11) . . ?
C03D C033 C04F 120.1(11) . . ?
C02T C034 C031 118.5(12) . . ?
C02T C034 N013 119.1(9) . . ?
C031 C034 N013 122.4(9) . . ?
C03E C035 N21 118.8(10) . . ?
C03E C035 H65 107.6 . . ?
N21 C035 H65 107.6 . . ?
C03E C035 H66 107.6 . . ?
N21 C035 H66 107.6 . . ?
H65 C035 H66 107.1 . . ?
C01X C036 C03B 120.0(8) . . ?
C01X C036 H52 120.0 . . ?
C03B C036 H52 120.0 . . ?
O12 C037 C038 113.5(7) . . ?
O12 C037 C01Z 111.2(6) . . ?
C038 C037 C01Z 111.1(7) . . ?
O12 C037 H53 106.9 . . ?
C038 C037 H53 106.9 . . ?
C01Z C037 H53 106.9 . . ?
O11 C038 C037 110.1(8) . . ?
O11 C038 C02K 112.6(7) . . ?
C037 C038 C02K 109.4(6) . . ?
O11 C038 H54 108.2 . . ?
C037 C038 H54 108.2 . . ?
C02K C038 H54 108.2 . . ?
C02D C039 C044 118.9(9) . . ?
C02D C039 H100 120.5 . . ?
C044 C039 H100 120.5 . . ?
O14 C03A C03O 110.4(10) . . ?
O14 C03A C028 110.2(9) . . ?
C03O C03A C028 109.5(8) . . ?
O14 C03A H13 108.9 . . ?
C03O C03A H13 108.9 . . ?
C028 C03A H13 108.9 . . ?
C01T C03B C036 122.0(9) . . ?
C01T C03B H55 119.0 . . ?
C036 C03B H55 119.0 . . ?
C033 C03C C02S 124.1(10) . . ?
C033 C03C H33 118.0 . . ?
C02S C03C H33 118.0 . . ?
C033 C03D C02O 121.4(10) . . ?
C033 C03D H34 119.3 . . ?
C02O C03D H34 119.3 . . ?
C035 C03E C048 109.1(9) . . ?
C035 C03E H67 109.9 . . ?
C048 C03E H67 109.9 . . ?
C035 C03E H68 109.9 . . ?
C048 C03E H68 109.9 . . ?
H67 C03E H68 108.3 . . ?
C02U C03F C01Y 122.4(8) . . ?
C02U C03F H175 118.8 . . ?
C01Y C03F H175 118.8 . . ?
C042 C03G C02T 123.4(11) . . ?
C042 C03G H14 118.3 . . ?
C02T C03G H14 118.3 . . ?
O13 C03H C02F 108.6(7) . . ?
O13 C03H C02L 111.0(7) . . ?
C02F C03H C02L 111.4(7) . . ?
O13 C03H H35 108.6 . . ?
C02F C03H H35 108.6 . . ?
C02L C03H H35 108.6 . . ?
C02D C03I C049 118.0(12) . . ?
C02D C03I H101 121.0 . . ?
C049 C03I H101 121.0 . . ?
O00N C03J H133 109.5 . . ?
O00N C03J H134 109.5 . . ?
H133 C03J H134 109.5 . . ?
O00N C03J H135 109.5 . . ?
H133 C03J H135 109.5 . . ?
H134 C03J H135 109.5 . . ?
O00R C03K O00Q 113.4(7) . . ?
O00R C03K C03U 111.3(9) . . ?
O00Q C03K C03U 108.1(10) . . ?
O00R C03K H102 107.9 . . ?
O00Q C03K H102 107.9 . . ?
C03U C03K H102 107.9 . . ?
C03M C03L C03R 118.4(9) . . ?
C03M C03L C04H 121.4(11) . . ?
C03R C03L C04H 120.2(10) . . ?
C02Z C03M C03L 120.4(10) . . ?
C02Z C03M H136 119.8 . . ?
C03L C03M H136 119.8 . . ?
C01Y C03N H176 109.5 . . ?
C01Y C03N H177 109.5 . . ?
H176 C03N H177 109.5 . . ?
C01Y C03N H178 109.5 . . ?
H176 C03N H178 109.5 . . ?
H177 C03N H178 109.5 . . ?
O15 C03O C02X 112.0(8) . . ?
O15 C03O C03A 107.7(8) . . ?
C02X C03O C03A 107.0(9) . . ?
O15 C03O H15 110.0 . . ?
C02X C03O H15 110.0 . . ?
C03A C03O H15 110.0 . . ?
C03Y C03P C04A 108.4(8) . . ?
C03Y C03P H69 110.0 . . ?
C04A C03P H69 110.0 . . ?
C03Y C03P H70 110.0 . . ?
C04A C03P H70 110.0 . . ?
H69 C03P H70 108.4 . . ?
O00A C03Q H155 109.5 . . ?
O00A C03Q H156 109.5 . . ?
H155 C03Q H156 109.5 . . ?
O00A C03Q H157 109.5 . . ?
H155 C03Q H157 109.5 . . ?
H156 C03Q H157 109.5 . . ?
C032 C03R C03L 120.7(9) . . ?
C032 C03R H137 119.7 . . ?
C03L C03R H137 119.7 . . ?
C50 C03S C03T 118.9(9) . . ?
C50 C03S H158 120.5 . . ?
C03T C03S H158 120.5 . . ?
C02M C03T C03S 123.4(9) . . ?
C02M C03T H159 118.3 . . ?
C03S C03T H159 118.3 . . ?
O16 C03U C02R 106.7(10) . . ?
O16 C03U C03K 113.6(9) . . ?
C02R C03U C03K 108.5(7) . . ?
O16 C03U H103 109.3 . . ?
C02R C03U H103 109.3 . . ?
C03K C03U H103 109.3 . . ?
C62A C61A C60A 122(3) . . ?
C62A C61A H183 119.0 . . ?
C60A C61A H183 119.0 . . ?
O12 C03W H56 109.5 . . ?
O12 C03W H57 109.5 . . ?
H56 C03W H57 109.5 . . ?
O12 C03W H58 109.5 . . ?
H56 C03W H58 109.5 . . ?
H57 C03W H58 109.5 . . ?
O00M C03X H179 109.5 . . ?
O00M C03X H180 109.5 . . ?
H179 C03X H180 109.5 . . ?
O00M C03X H181 109.5 . . ?
H179 C03X H181 109.5 . . ?
H180 C03X H181 109.5 . . ?
C03P C03Y N21 115.0(7) . . ?
C03P C03Y H71 108.5 . . ?
N21 C03Y H71 108.5 . . ?
C03P C03Y H72 108.5 . . ?
N21 C03Y H72 108.5 . . ?
H71 C03Y H72 107.5 . . ?
C031 C03Z C042 124.7(12) . . ?
C031 C03Z H16 117.7 . . ?
C042 C03Z H16 117.7 . . ?
C01T C040 H59 109.5 . . ?
C01T C040 H60 109.5 . . ?
H59 C040 H60 109.5 . . ?
C01T C040 H61 109.5 . . ?
H59 C040 H61 109.5 . . ?
H60 C040 H61 109.5 . . ?
C043 C041 C046 120.1(11) . . ?
C043 C041 H138 119.9 . . ?
C046 C041 H138 119.9 . . ?
C03Z C042 C03G 114.8(13) . . ?
C03Z C042 C04X 123.2(14) . . ?
C03G C042 C04X 121.9(13) . . ?
C041 C043 C02W 119.2(9) . . ?
C041 C043 H139 120.4 . . ?
C02W C043 H139 120.4 . . ?
C047 C044 C039 124.3(12) . . ?
C047 C044 H104 117.9 . . ?
C039 C044 H104 117.9 . . ?
O00V C045 H36 109.5 . . ?
O00V C045 H37 109.5 . . ?
H36 C045 H37 109.5 . . ?
O00V C045 H38 109.5 . . ?
H36 C045 H38 109.5 . . ?
H37 C045 H38 109.5 . . ?
C041 C046 C02E 121.6(9) . . ?
C041 C046 H140 119.2 . . ?
C02E C046 H140 119.2 . . ?
C044 C047 C049 115.5(13) . . ?
C044 C047 C04W 123.3(14) . . ?
C049 C047 C04W 121.2(13) . . ?
C04O C048 C03E 111.2(11) . . ?
C04O C048 H73 109.4 . . ?
C03E C048 H73 109.4 . . ?
C04O C048 H74 109.4 . . ?
C03E C048 H74 109.4 . . ?
H73 C048 H74 108.0 . . ?
C047 C049 C03I 123.4(12) . . ?
C047 C049 H105 118.3 . . ?
C03I C049 H105 118.3 . . ?
C04M C04A C03P 114.3(11) . . ?
C04M C04A H106 108.7 . . ?
C03P C04A H106 108.7 . . ?
C04M C04A H107 108.7 . . ?
C03P C04A H107 108.7 . . ?
H106 C04A H107 107.6 . . ?
C61A C60A C59A 98(4) . . ?
C61A C60A H184 131.0 . . ?
C59A C60A H184 131.0 . . ?
C02M C04C H160 109.5 . . ?
C02M C04C H161 109.5 . . ?
H160 C04C H161 109.5 . . ?
C02M C04C H162 109.5 . . ?
H160 C04C H162 109.5 . . ?
H161 C04C H162 109.5 . . ?
C63A C62A C61A 141(3) . . ?
C63A C62A H185 109.7 . . ?
C61A C62A H185 109.7 . . ?
O15 C04E H17 109.5 . . ?
O15 C04E H18 109.5 . . ?
H17 C04E H18 109.5 . . ?
O15 C04E H19 109.5 . . ?
H17 C04E H19 109.5 . . ?
H18 C04E H19 109.5 . . ?
C033 C04F H39 109.5 . . ?
C033 C04F H40 109.5 . . ?
H39 C04F H40 109.5 . . ?
C033 C04F H41 109.5 . . ?
H39 C04F H41 109.5 . . ?
H40 C04F H41 109.5 . . ?
O13 C04G H42 109.5 . . ?
O13 C04G H43 109.5 . . ?
H42 C04G H43 109.5 . . ?
O13 C04G H44 109.5 . . ?
H42 C04G H44 109.5 . . ?
H43 C04G H44 109.5 . . ?
C03L C04H H141 109.5 . . ?
C03L C04H H142 109.5 . . ?
H141 C04H H142 109.5 . . ?
C03L C04H H143 109.5 . . ?
H141 C04H H143 109.5 . . ?
H142 C04H H143 109.5 . . ?
O11 C04I H62 109.5 . . ?
O11 C04I H63 109.5 . . ?
H62 C04I H63 109.5 . . ?
O11 C04I H64 109.5 . . ?
H62 C04I H64 109.5 . . ?
H63 C04I H64 109.5 . . ?
N21 C65B C66B 114.6(15) . . ?
N21 C65B H198 108.6 . . ?
C66B C65B H198 108.6 . . ?
N21 C65B H199 108.6 . . ?
C66B C65B H199 108.6 . . ?
H198 C65B H199 107.6 . . ?
C62A C63A C64A 101(3) . . ?
C62A C63A H197 129.5 . . ?
C64A C63A H197 129.5 . . ?
O14 C04L H20 109.5 . . ?
O14 C04L H21 109.5 . . ?
H20 C04L H21 109.5 . . ?
O14 C04L H22 109.5 . . ?
H20 C04L H22 109.5 . . ?
H21 C04L H22 109.5 . . ?
C04A C04M H108 109.5 . . ?
C04A C04M H109 109.5 . . ?
H108 C04M H109 109.5 . . ?
C04A C04M H110 109.5 . . ?
H108 C04M H110 109.5 . . ?
H109 C04M H110 109.5 . . ?
C67B C68B H244 109.5 . . ?
C67B C68B H245 109.5 . . ?
H244 C68B H245 109.5 . . ?
C67B C68B H246 109.5 . . ?
H244 C68B H246 109.5 . . ?
H245 C68B H246 109.5 . . ?
C048 C04O H80 109.5 . . ?
C048 C04O H81 109.5 . . ?
H80 C04O H81 109.5 . . ?
C048 C04O H82 109.5 . . ?
H80 C04O H82 109.5 . . ?
H81 C04O H82 109.5 . . ?
C63A C64A C59A 118(4) . . ?
C63A C64A H195 121.2 . . ?
C59A C64A H195 121.2 . . ?
C65B C66B C67B 106.9(14) . . ?
C65B C66B H203 110.3 . . ?
C67B C66B H203 110.3 . . ?
C65B C66B H204 110.3 . . ?
C67B C66B H204 110.3 . . ?
H203 C66B H204 108.6 . . ?
O16 C69 H111 109.5 . . ?
O16 C69 H112 109.5 . . ?
H111 C69 H112 109.5 . . ?
O16 C69 H113 109.5 . . ?
H111 C69 H113 109.5 . . ?
H112 C69 H113 109.5 . . ?
O17 C04S H114 109.5 . . ?
O17 C04S H115 109.5 . . ?
H114 C04S H115 109.5 . . ?
O17 C04S H116 109.5 . . ?
H114 C04S H116 109.5 . . ?
H115 C04S H116 109.5 . . ?
C047 C04W H117 109.5 . . ?
C047 C04W H118 109.5 . . ?
H117 C04W H118 109.5 . . ?
C047 C04W H119 109.5 . . ?
H117 C04W H119 109.5 . . ?
H118 C04W H119 109.5 . . ?
C042 C04X H23 109.5 . . ?
C042 C04X H24 109.5 . . ?
H23 C04X H24 109.5 . . ?
C042 C04X H25 109.5 . . ?
H23 C04X H25 109.5 . . ?
H24 C04X H25 109.5 . . ?
C64A C59A C60A 140(5) . . ?
C64A C59A H196 110.2 . . ?
C60A C59A H196 110.2 . . ?
C66B C67B C68B 107.1(14) . . ?
C66B C67B H205 110.3 . . ?
C68B C67B H205 110.3 . . ?
C66B C67B H206 110.3 . . ?
C68B C67B H206 110.3 . . ?
H205 C67B H206 108.6 . . ?
N21 C55A C56A 109.8(16) . . ?
N21 C55A H207 109.7 . . ?
C56A C55A H207 109.7 . . ?
N21 C55A H208 109.7 . . ?
C56A C55A H208 109.7 . . ?
H207 C55A H208 108.2 . . ?
C58A C57A C56A 102.8(14) . . ?
C58A C57A H209 111.2 . . ?
C56A C57A H209 111.2 . . ?
C58A C57A H210 111.2 . . ?
C56A C57A H210 111.2 . . ?
H209 C57A H210 109.1 . . ?
C55A C56A C57A 104.8(14) . . ?
C55A C56A H211 110.8 . . ?
C57A C56A H211 110.8 . . ?
C55A C56A H212 110.8 . . ?
C57A C56A H212 110.8 . . ?
H211 C56A H212 108.9 . . ?
C57A C58A H247 109.5 . . ?
C57A C58A H248 109.5 . . ?
H247 C58A H248 109.5 . . ?
C57A C58A H249 109.5 . . ?
H247 C58A H249 109.5 . . ?
H248 C58A H249 109.5 . . ?
C59B C64B C63B 124(2) . . ?
C59B C64B H189 118.2 . . ?
C63B C64B H189 118.2 . . ?
C62B C63B C64B 113(3) . . ?
C62B C63B H190 123.4 . . ?
C64B C63B H190 123.4 . . ?
C61B C62B C63B 121(3) . . ?
C61B C62B H191 119.4 . . ?
C63B C62B H191 119.4 . . ?
C60B C59B C64B 120.5(16) . . ?
C60B C59B H192 119.7 . . ?
C64B C59B H192 119.7 . . ?
C60B C61B C62B 126(3) . . ?
C60B C61B H193 117.1 . . ?
C62B C61B H193 117.1 . . ?
C59B C60B C61B 115(2) . . ?
C59B C60B H194 122.3 . . ?
C61B C60B H194 122.3 . . ?
C67A C66A C65A 118.1(17) . . ?
C67A C66A H216 107.8 . . ?
C65A C66A H216 107.8 . . ?
C67A C66A H217 107.8 . . ?
C65A C66A H217 107.8 . . ?
H216 C66A H217 107.1 . . ?
C57B C58B H250 109.5 . . ?
C57B C58B H251 109.5 . . ?
H250 C58B H251 109.5 . . ?
C57B C58B H252 109.5 . . ?
H250 C58B H252 109.5 . . ?
H251 C58B H252 109.5 . . ?
C67A C68A H253 109.5 . . ?
C67A C68A H254 109.5 . . ?
H253 C68A H254 109.5 . . ?
C67A C68A H255 109.5 . . ?
H253 C68A H255 109.5 . . ?
H254 C68A H255 109.5 . . ?
C56B C55B N21 128(2) . . ?
C56B C55B H237 105.3 . . ?
N21 C55B H237 105.3 . . ?
C56B C55B H238 105.3 . . ?
N21 C55B H238 105.3 . . ?
H237 C55B H238 106.0 . . ?
C58B C57B C56B 93.4(17) . . ?
C58B C57B H239 113.0 . . ?
C56B C57B H239 113.0 . . ?
C58B C57B H240 113.0 . . ?
C56B C57B H240 113.0 . . ?
H239 C57B H240 110.4 . . ?
C68A C67A C66A 122(2) . . ?
C68A C67A H230 106.9 . . ?
C66A C67A H230 106.9 . . ?
C68A C67A H231 106.9 . . ?
C66A C67A H231 106.9 . . ?
H230 C67A H231 106.7 . . ?
C66A C65A N21 115.5(13) . . ?
C66A C65A H232 108.4 . . ?
N21 C65A H232 108.4 . . ?
C66A C65A H233 108.4 . . ?
N21 C65A H233 108.4 . . ?
H232 C65A H233 107.5 . . ?
C55B C56B C57B 103.7(19) . . ?
C55B C56B H241 111.0 . . ?
C57B C56B H241 111.0 . . ?
C55B C56B H242 111.0 . . ?
C57B C56B H242 111.0 . . ?
H241 C56B H242 109.0 . . ?
P001 O18 H243 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C01K N20 C51 C02U -6.5(12) . . . . ?
C01K N20 C51 C02P 170.7(8) . . . . ?
C50 N19 C016 O00D 2.7(12) . . . . ?
C50 N19 C016 C01M -173.9(7) . . . . ?
C01A O004 C018 C01N 63.2(7) . . . . ?
C01A O004 C018 C01K -176.9(5) . . . . ?
C02C O00G C019 C01R -113.3(7) . . . . ?
C02C O00G C019 C01H 124.1(6) . . . . ?
C01H O00C C01A O004 158.4(5) . . . . ?
C01H O00C C01A C02A -83.2(7) . . . . ?
C018 O004 C01A O00C 56.6(7) . . . . ?
C018 O004 C01A C02A -65.5(6) . . . . ?
C020 N00Y C53 C02O -153.6(8) . . . . ?
C020 N00Y C53 C02S 28.0(11) . . . . ?
C016 N19 C50 C03S 21.2(13) . . . . ?
C016 N19 C50 C021 -161.7(7) . . . . ?
C02Y O00F C01F C01Q -103.1(7) . . . . ?
C02Y O00F C01F C01V 137.0(6) . . . . ?
C022 N18 C01G O008 4.5(11) . . . . ?
C022 N18 C01G C01I -177.1(6) . . . . ?
C01A O00C C01H C01M -95.1(7) . . . . ?
C01A O00C C01H C019 147.5(6) . . . . ?
O00G C019 C01H O00C -64.8(7) . . . . ?
C01R C019 C01H O00C 171.6(5) . . . . ?
O00G C019 C01H C01M 176.7(6) . . . . ?
C01R C019 C01H C01M 53.1(7) . . . . ?
C024 O006 C01I C01G 178.7(5) . . . . ?
C024 O006 C01I C01V 57.8(7) . . . . ?
O008 C01G C01I O006 -73.2(8) . . . . ?
N18 C01G C01I O006 108.4(7) . . . . ?
O008 C01G C01I C01V 48.5(9) . . . . ?
N18 C01G C01I C01V -129.9(6) . . . . ?
C01M O003 C01J O009 57.3(7) . . . . ?
C01M O003 C01J C01R -60.1(7) . . . . ?
C01V O009 C01J O003 81.8(7) . . . . ?
C01V O009 C01J C01R -158.1(6) . . . . ?
C51 N20 C01K O00P 4.7(12) . . . . ?
C51 N20 C01K C018 -171.7(7) . . . . ?
O004 C018 C01K O00P -68.3(8) . . . . ?
C01N C018 C01K O00P 50.6(9) . . . . ?
O004 C018 C01K N20 108.2(7) . . . . ?
C01N C018 C01K N20 -132.8(7) . . . . ?
C02K O005 C01L C01O 174.4(6) . . . . ?
C02K O005 C01L C01Z 55.9(7) . . . . ?
C01J O003 C01M C016 -178.0(6) . . . . ?
C01J O003 C01M C01H 59.6(7) . . . . ?
O00D C016 C01M O003 -89.9(8) . . . . ?
N19 C016 C01M O003 86.8(7) . . . . ?
O00D C016 C01M C01H 29.6(10) . . . . ?
N19 C016 C01M C01H -153.6(6) . . . . ?
O00C C01H C01M O003 -169.1(5) . . . . ?
C019 C01H C01M O003 -54.5(7) . . . . ?
O00C C01H C01M C016 75.7(7) . . . . ?
C019 C01H C01M C016 -169.7(6) . . . . ?
C02K O007 C01N C018 -91.8(7) . . . . ?
C02K O007 C01N C023 145.2(6) . . . . ?
O004 C018 C01N O007 -170.0(5) . . . . ?
C01K C018 C01N O007 74.8(7) . . . . ?
O004 C018 C01N C023 -51.5(7) . . . . ?
C01K C018 C01N C023 -166.6(6) . . . . ?
C01X N01C C01O O00B 4.7(12) . . . . ?
C01X N01C C01O C01L -169.9(7) . . . . ?
O005 C01L C01O O00B 151.5(7) . . . . ?
C01Z C01L C01O O00B -89.6(8) . . . . ?
O005 C01L C01O N01C -33.9(8) . . . . ?
C01Z C01L C01O N01C 85.0(8) . . . . ?
C03J O00N C01Q C01F -177.5(6) . . . . ?
C03J O00N C01Q C024 63.1(8) . . . . ?
O00F C01F C01Q O00N 62.4(7) . . . . ?
C01V C01F C01Q O00N -177.9(5) . . . . ?
O00F C01F C01Q C024 -175.3(6) . . . . ?
C01V C01F C01Q C024 -55.6(8) . . . . ?
C03Q O00A C01R C01J 145.4(7) . . . . ?
C03Q O00A C01R C019 -91.3(8) . . . . ?
O003 C01J C01R O00A -178.4(5) . . . . ?
O009 C01J C01R O00A 62.2(7) . . . . ?
O003 C01J C01R C019 56.7(7) . . . . ?
O009 C01J C01R C019 -62.7(7) . . . . ?
O00G C019 C01R O00A 62.4(8) . . . . ?
C01H C019 C01R O00A -176.1(6) . . . . ?
O00G C019 C01R C01J -175.7(5) . . . . ?
C01H C019 C01R C01J -54.2(7) . . . . ?
C01J O009 C01V C01I -150.9(5) . . . . ?
C01J O009 C01V C01F 88.6(7) . . . . ?
O006 C01I C01V O009 -168.8(5) . . . . ?
C01G C01I C01V O009 72.9(7) . . . . ?
O006 C01I C01V C01F -49.7(8) . . . . ?
C01G C01I C01V C01F -167.9(6) . . . . ?
O00F C01F C01V O009 -73.6(7) . . . . ?
C01Q C01F C01V O009 164.7(5) . . . . ?
O00F C01F C01V C01I 170.6(6) . . . . ?
C01Q C01F C01V C01I 49.0(8) . . . . ?
C034 N013 C01W O010 1.7(14) . . . . ?
C034 N013 C01W C026 -178.0(7) . . . . ?
C01O N01C C01X C036 -105.2(9) . . . . ?
C01O N01C C01X C025 79.9(10) . . . . ?
C02L O00I C01Z C01L -139.4(6) . . . . ?
C02L O00I C01Z C037 97.6(7) . . . . ?
O005 C01L C01Z O00I -167.9(5) . . . . ?
C01O C01L C01Z O00I 74.8(7) . . . . ?
O005 C01L C01Z C037 -47.3(8) . . . . ?
C01O C01L C01Z C037 -164.6(6) . . . . ?
C53 N00Y C020 O00O 4.4(12) . . . . ?
C53 N00Y C020 C02I -175.4(6) . . . . ?
C03S C50 C021 C02J 0.1(12) . . . . ?
N19 C50 C021 C02J -177.1(7) . . . . ?
C01G N18 C022 C032 -124.8(8) . . . . ?
C01G N18 C022 C02Z 57.2(10) . . . . ?
C03X O00M C023 C02A -117.8(7) . . . . ?
C03X O00M C023 C01N 121.4(7) . . . . ?
O007 C01N C023 O00M -74.5(6) . . . . ?
C018 C01N C023 O00M 164.3(6) . . . . ?
O007 C01N C023 C02A 166.1(5) . . . . ?
C018 C01N C023 C02A 44.9(7) . . . . ?
C01I O006 C024 O00K 54.9(7) . . . . ?
C01I O006 C024 C01Q -65.2(7) . . . . ?
C029 O00K C024 O006 105.3(7) . . . . ?
C029 O00K C024 C01Q -134.1(7) . . . . ?
O00N C01Q C024 O006 -178.4(6) . . . . ?
C01F C01Q C024 O006 64.5(8) . . . . ?
O00N C01Q C024 O00K 59.5(8) . . . . ?
C01F C01Q C024 O00K -57.7(8) . . . . ?
C036 C01X C025 C02B 0.3(11) . . . . ?
N01C C01X C025 C02B 175.1(7) . . . . ?
C028 O00S C026 C02X 58.2(9) . . . . ?
C028 O00S C026 C01W 178.1(6) . . . . ?
O010 C01W C026 O00S -72.8(9) . . . . ?
N013 C01W C026 O00S 106.8(7) . . . . ?
O010 C01W C026 C02X 46.1(10) . . . . ?
N013 C01W C026 C02X -134.2(7) . . . . ?
C026 O00S C028 O00W 61.3(8) . . . . ?
C026 O00S C028 C03A -60.6(8) . . . . ?
C02Q O00W C028 O00S 110.0(8) . . . . ?
C02Q O00W C028 C03A -127.1(8) . . . . ?
C024 O00K C029 C02R 133.3(7) . . . . ?
C024 O00K C029 C02G -106.4(8) . . . . ?
C030 O00H C02A C01A 73.2(7) . . . . ?
C030 O00H C02A C023 -162.5(6) . . . . ?
O00C C01A C02A O00H 61.6(8) . . . . ?
O004 C01A C02A O00H 179.0(5) . . . . ?
O00C C01A C02A C023 -59.9(8) . . . . ?
O004 C01A C02A C023 57.5(7) . . . . ?
O00M C023 C02A O00H 67.3(7) . . . . ?
C01N C023 C02A O00H -173.3(5) . . . . ?
O00M C023 C02A C01A -167.3(6) . . . . ?
C01N C023 C02A C01A -47.9(8) . . . . ?
C03B C01T C02B C025 -0.1(12) . . . . ?
C040 C01T C02B C025 -179.1(7) . . . . ?
C01X C025 C02B C01T -0.8(11) . . . . ?
C02V N017 C02D C039 170.9(8) . . . . ?
C02V N017 C02D C03I -6.5(13) . . . . ?
O002 P001 C02E C046 63.9(8) . . . . ?
O00E P001 C02E C046 -164.6(7) . . . . ?
O18 P001 C02E C046 -52.2(8) . . . . ?
O002 P001 C02E C02N -113.6(7) . . . . ?
O00E P001 C02E C02N 17.9(7) . . . . ?
O18 P001 C02E C02N 130.2(7) . . . . ?
C045 O00V C02F C02Q -65.8(11) . . . . ?
C045 O00V C02F C03H 59.5(10) . . . . ?
C03K O00R C02G C029 55.2(10) . . . . ?
C03K O00R C02G C02V 173.0(6) . . . . ?
O00K C029 C02G O00R -168.4(8) . . . . ?
C02R C029 C02G O00R -51.5(10) . . . . ?
O00K C029 C02G C02V 78.8(8) . . . . ?
C02R C029 C02G C02V -164.3(7) . . . . ?
C03F C01Y C02H C02P 1.1(14) . . . . ?
C03N C01Y C02H C02P -178.7(9) . . . . ?
C02L O00L C02I C020 178.7(6) . . . . ?
C02L O00L C02I C02Q 56.7(8) . . . . ?
O00O C020 C02I O00L -92.6(8) . . . . ?
N00Y C020 C02I O00L 87.2(8) . . . . ?
O00O C020 C02I C02Q 29.1(10) . . . . ?
N00Y C020 C02I C02Q -151.2(7) . . . . ?
C50 C021 C02J C02M -0.3(13) . . . . ?
C01N O007 C02K O005 99.5(7) . . . . ?
C01N O007 C02K C038 -140.0(6) . . . . ?
C01L O005 C02K O007 57.8(8) . . . . ?
C01L O005 C02K C038 -62.1(8) . . . . ?
C01Z O00I C02L O00L 95.0(7) . . . . ?
C01Z O00I C02L C03H -145.3(7) . . . . ?
C02I O00L C02L O00I 61.6(8) . . . . ?
C02I O00L C02L C03H -59.1(8) . . . . ?
C021 C02J C02M C03T 0.4(14) . . . . ?
C021 C02J C02M C04C 176.7(9) . . . . ?
C046 C02E C02N C02W 1.3(13) . . . . ?
P001 C02E C02N C02W 179.0(7) . . . . ?
C02S C53 C02O C03D -0.9(12) . . . . ?
N00Y C53 C02O C03D -179.3(7) . . . . ?
C01Y C02H C02P C51 -0.6(15) . . . . ?
C02U C51 C02P C02H 0.6(13) . . . . ?
N20 C51 C02P C02H -176.8(8) . . . . ?
C028 O00W C02Q C02F 155.1(8) . . . . ?
C028 O00W C02Q C02I -84.5(9) . . . . ?
O00V C02F C02Q O00W -63.5(8) . . . . ?
C03H C02F C02Q O00W 169.9(7) . . . . ?
O00V C02F C02Q C02I 177.4(7) . . . . ?
C03H C02F C02Q C02I 50.8(9) . . . . ?
O00L C02I C02Q O00W -169.4(6) . . . . ?
C020 C02I C02Q O00W 73.8(8) . . . . ?
O00L C02I C02Q C02F -51.0(9) . . . . ?
C020 C02I C02Q C02F -167.9(7) . . . . ?
C04S O17 C02R C029 125.3(10) . . . . ?
C04S O17 C02R C03U -113.4(11) . . . . ?
O00K C029 C02R O17 -67.4(9) . . . . ?
C02G C029 C02R O17 174.4(7) . . . . ?
O00K C029 C02R C03U 170.6(6) . . . . ?
C02G C029 C02R C03U 52.4(9) . . . . ?
C02O C53 C02S C03C 1.5(12) . . . . ?
N00Y C53 C02S C03C 179.8(8) . . . . ?
C02P C51 C02U C03F -1.2(14) . . . . ?
N20 C51 C02U C03F 176.0(9) . . . . ?
C02D N017 C02V O01E 3.2(13) . . . . ?
C02D N017 C02V C02G -175.4(7) . . . . ?
O00R C02G C02V O01E -76.6(9) . . . . ?
C029 C02G C02V O01E 43.2(9) . . . . ?
O00R C02G C02V N017 102.1(7) . . . . ?
C029 C02G C02V N017 -138.2(7) . . . . ?
C02E C02N C02W C043 0.2(15) . . . . ?
C03K O00Q C02X C03O 134.7(9) . . . . ?
C03K O00Q C02X C026 -102.2(10) . . . . ?
O00S C026 C02X O00Q -178.0(8) . . . . ?
C01W C026 C02X O00Q 67.2(10) . . . . ?
O00S C026 C02X C03O -56.5(10) . . . . ?
C01W C026 C02X C03O -171.3(7) . . . . ?
C032 C022 C02Z C03M 1.4(13) . . . . ?
N18 C022 C02Z C03M 179.4(8) . . . . ?
C02Z C022 C032 C03R -1.8(11) . . . . ?
N18 C022 C032 C03R -179.8(7) . . . . ?
C03G C02T C034 C031 -0.7(13) . . . . ?
C03G C02T C034 N013 178.1(8) . . . . ?
C03Z C031 C034 C02T 0.3(13) . . . . ?
C03Z C031 C034 N013 -178.4(9) . . . . ?
C01W N013 C034 C02T 136.8(8) . . . . ?
C01W N013 C034 C031 -44.5(12) . . . . ?
C65B N21 C035 C03E 172.8(14) . . . . ?
C55A N21 C035 C03E 86.9(13) . . . . ?
C03Y N21 C035 C03E -51.0(12) . . . . ?
C55B N21 C035 C03E 51.2(14) . . . . ?
C65A N21 C035 C03E -166.5(11) . . . . ?
C025 C01X C036 C03B 0.9(12) . . . . ?
N01C C01X C036 C03B -173.8(7) . . . . ?
C03W O12 C037 C038 44.6(10) . . . . ?
C03W O12 C037 C01Z -81.6(9) . . . . ?
O00I C01Z C037 O12 -63.7(8) . . . . ?
C01L C01Z C037 O12 176.9(7) . . . . ?
O00I C01Z C037 C038 168.8(6) . . . . ?
C01L C01Z C037 C038 49.4(9) . . . . ?
C04I O11 C038 C037 -172.7(8) . . . . ?
C04I O11 C038 C02K 64.8(10) . . . . ?
O12 C037 C038 O11 55.6(9) . . . . ?
C01Z C037 C038 O11 -178.2(6) . . . . ?
O12 C037 C038 C02K 179.8(7) . . . . ?
C01Z C037 C038 C02K -54.0(9) . . . . ?
O007 C02K C038 O11 58.3(9) . . . . ?
O005 C02K C038 O11 -178.2(7) . . . . ?
O007 C02K C038 C037 -64.4(8) . . . . ?
O005 C02K C038 C037 59.1(9) . . . . ?
C03I C02D C039 C044 -1.4(13) . . . . ?
N017 C02D C039 C044 -178.9(8) . . . . ?
C04L O14 C03A C03O -135.5(8) . . . . ?
C04L O14 C03A C028 103.5(9) . . . . ?
O00S C028 C03A O14 -177.6(7) . . . . ?
O00W C028 C03A O14 57.4(10) . . . . ?
O00S C028 C03A C03O 60.8(11) . . . . ?
O00W C028 C03A C03O -64.2(12) . . . . ?
C02B C01T C03B C036 1.4(13) . . . . ?
C040 C01T C03B C036 -179.6(8) . . . . ?
C01X C036 C03B C01T -1.8(13) . . . . ?
C03D C033 C03C C02S -0.7(14) . . . . ?
C04F C033 C03C C02S -178.3(9) . . . . ?
C53 C02S C03C C033 -0.7(14) . . . . ?
C03C C033 C03D C02O 1.3(13) . . . . ?
C04F C033 C03D C02O 179.0(8) . . . . ?
C53 C02O C03D C033 -0.5(13) . . . . ?
N21 C035 C03E C048 162.5(8) . . . . ?
C51 C02U C03F C01Y 1.8(16) . . . . ?
C02H C01Y C03F C02U -1.6(14) . . . . ?
C03N C01Y C03F C02U 178.2(9) . . . . ?
C034 C02T C03G C042 0.1(15) . . . . ?
C04G O13 C03H C02F -147.4(9) . . . . ?
C04G O13 C03H C02L 89.8(10) . . . . ?
O00V C02F C03H O13 56.2(8) . . . . ?
C02Q C02F C03H O13 -178.1(6) . . . . ?
O00V C02F C03H C02L 178.8(6) . . . . ?
C02Q C02F C03H C02L -55.5(9) . . . . ?
O00I C02L C03H O13 57.5(9) . . . . ?
O00L C02L C03H O13 179.0(6) . . . . ?
O00I C02L C03H C02F -63.7(8) . . . . ?
O00L C02L C03H C02F 57.8(8) . . . . ?
C039 C02D C03I C049 0.9(15) . . . . ?
N017 C02D C03I C049 178.2(10) . . . . ?
C02G O00R C03K O00Q 62.0(9) . . . . ?
C02G O00R C03K C03U -60.2(9) . . . . ?
C02X O00Q C03K O00R 110.4(8) . . . . ?
C02X O00Q C03K C03U -125.7(8) . . . . ?
C022 C02Z C03M C03L 1.3(15) . . . . ?
C03R C03L C03M C02Z -3.4(14) . . . . ?
C04H C03L C03M C02Z 177.9(9) . . . . ?
C04E O15 C03O C02X 115.3(10) . . . . ?
C04E O15 C03O C03A -127.2(10) . . . . ?
O00Q C02X C03O O15 -63.9(9) . . . . ?
C026 C02X C03O O15 174.2(6) . . . . ?
O00Q C02X C03O C03A 178.2(6) . . . . ?
C026 C02X C03O C03A 56.3(9) . . . . ?
O14 C03A C03O O15 60.4(11) . . . . ?
C028 C03A C03O O15 -178.1(9) . . . . ?
O14 C03A C03O C02X -178.9(7) . . . . ?
C028 C03A C03O C02X -57.4(11) . . . . ?
C022 C032 C03R C03L -0.4(12) . . . . ?
C03M C03L C03R C032 3.0(13) . . . . ?
C04H C03L C03R C032 -178.3(8) . . . . ?
C021 C50 C03S C03T 0.0(15) . . . . ?
N19 C50 C03S C03T 177.0(9) . . . . ?
C02J C02M C03T C03S -0.4(16) . . . . ?
C04C C02M C03T C03S -176.7(11) . . . . ?
C50 C03S C03T C02M 0.2(18) . . . . ?
C69 O16 C03U C02R -156.2(10) . . . . ?
C69 O16 C03U C03K 84.3(13) . . . . ?
O17 C02R C03U O16 59.1(11) . . . . ?
C029 C02R C03U O16 -179.0(7) . . . . ?
O17 C02R C03U C03K -178.1(10) . . . . ?
C029 C02R C03U C03K -56.1(12) . . . . ?
O00R C03K C03U O16 179.5(7) . . . . ?
O00Q C03K C03U O16 54.3(10) . . . . ?
O00R C03K C03U C02R 61.0(12) . . . . ?
O00Q C03K C03U C02R -64.2(12) . . . . ?
C04A C03P C03Y N21 -173.5(9) . . . . ?
C65B N21 C03Y C03P 77.7(14) . . . . ?
C55A N21 C03Y C03P 176.9(13) . . . . ?
C035 N21 C03Y C03P -52.6(12) . . . . ?
C55B N21 C03Y C03P -167.5(12) . . . . ?
C65A N21 C03Y C03P 60.8(12) . . . . ?
C034 C031 C03Z C042 0.7(16) . . . . ?
C031 C03Z C042 C03G -1.2(16) . . . . ?
C031 C03Z C042 C04X 175.0(12) . . . . ?
C02T C03G C042 C03Z 0.8(16) . . . . ?
C02T C03G C042 C04X -175.5(11) . . . . ?
C046 C041 C043 C02W 0.9(19) . . . . ?
C02N C02W C043 C041 -1.4(17) . . . . ?
C02D C039 C044 C047 1.6(15) . . . . ?
C043 C041 C046 C02E 1(2) . . . . ?
C02N C02E C046 C041 -1.7(16) . . . . ?
P001 C02E C046 C041 -179.4(10) . . . . ?
C039 C044 C047 C049 -1.0(17) . . . . ?
C039 C044 C047 C04W -180.0(11) . . . . ?
C035 C03E C048 C04O 176.3(10) . . . . ?
C044 C047 C049 C03I 0(2) . . . . ?
C04W C047 C049 C03I 179.4(12) . . . . ?
C02D C03I C049 C047 -0.4(19) . . . . ?
C03Y C03P C04A C04M -178.5(10) . . . . ?
C62A C61A C60A C59A 1(5) . . . . ?
C60A C61A C62A C63A 1(7) . . . . ?
C03Y N21 C65B C66B 54(2) . . . . ?
C035 N21 C65B C66B -175.1(14) . . . . ?
C55B N21 C65B C66B -52(2) . . . . ?
C61A C62A C63A C64A 4(6) . . . . ?
C62A C63A C64A C59A -10(5) . . . . ?
N21 C65B C66B C67B -145.3(17) . . . . ?
C63A C64A C59A C60A 18(9) . . . . ?
C61A C60A C59A C64A -11(8) . . . . ?
C65B C66B C67B C68B 74.8(18) . . . . ?
C03Y N21 C55A C56A 48(2) . . . . ?
C035 N21 C55A C56A -83.3(19) . . . . ?
C65A N21 C55A C56A 167.7(17) . . . . ?
N21 C55A C56A C57A 172.9(16) . . . . ?
C58A C57A C56A C55A 179.4(18) . . . . ?
C59B C64B C63B C62B 0(4) . . . . ?
C64B C63B C62B C61B 1(4) . . . . ?
C63B C64B C59B C60B 3(3) . . . . ?
C63B C62B C61B C60B -4(5) . . . . ?
C64B C59B C60B C61B -5(3) . . . . ?
C62B C61B C60B C59B 6(4) . . . . ?
C65B N21 C55B C56B -47(3) . . . . ?
C03Y N21 C55B C56B -171(3) . . . . ?
C035 N21 C55B C56B 75(3) . . . . ?
C65A C66A C67A C68A 143(3) . . . . ?
C67A C66A C65A N21 -142(2) . . . . ?
C55A N21 C65A C66A -69.8(19) . . . . ?
C03Y N21 C65A C66A 60.3(18) . . . . ?
C035 N21 C65A C66A 178.1(15) . . . . ?
N21 C55B C56B C57B -146(2) . . . . ?
C58B C57B C56B C55B 174(3) . . . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.049

