# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_gj_1prime_sq
_database_code_depnum_ccdc_archive 'CCDC 2144007'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-01-24 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_gj_1prime_sq        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystals of 1-prime is weakly diffracting due to the large
size of the molecule and the amount of disordered solvent/counter ions.
Consequently, the higher angle data was not available or too weak to
be useful. Only data with \^I? < 22.054 was used for structural 
determination and refinement.  
;
_vrf_PLAT201_gj_1prime_sq        
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        174 Report
RESPONSE: This crystal structure contains a lot of V metal atoms.
Although the data is fairly good, anisotropic refinement of the relatively
light atoms such as C are often not possible. Therefore, only V, P and O  
atomsare refined anisotropically.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C463 H730 N26 O239 P8 V52'
_chemical_formula_weight         13381.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   26.268(2)
_cell_length_b                   27.835(2)
_cell_length_c                   30.643(3)
_cell_angle_alpha                87.768(2)
_cell_angle_beta                 71.483(2)
_cell_angle_gamma                69.654(2)
_cell_volume                     19856(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9641
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      22.02

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_F_000             6918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.530
_exptl_crystal_size_mid          0.510
_exptl_crystal_size_min          0.330
_exptl_absorpt_coefficient_mu    0.663
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5233
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_absorpt_special_details   SADABS-2012/1
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            339784
_diffrn_reflns_av_unetI/netI     0.1044
_diffrn_reflns_av_R_equivalents  0.1721
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.868
_diffrn_reflns_theta_max         22.054
_diffrn_reflns_theta_full        22.054
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             48833
_reflns_number_gt                23920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;All V and the majority of O atoms on the MOP framework were 
 anisotropically refined, while other atoms are isotropically refined. 
 Hydrogen atoms were modeled according to idealized positions. 
 Many of the disordered solvent molecules and counterions could
 not be modeled were treated with PLATON SQUEEZE routine.
 The missing hydrogen atoms, disordered countercation atoms and
 solvent water molecules (that could not be located in the Fourier
 difference map but were determined with elemental analyses, TGA and
 other techniques) were added to the formula in the final cycles of 
 refinement. Associated changes in formula weight, density, mu and
 F000 may account for the difference in calculated values and 
 reported ones.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1803P)²+160.2921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         48833
_refine_ls_number_parameters     1895
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.2064
_refine_ls_R_factor_gt           0.1133
_refine_ls_wR_factor_ref         0.3927
_refine_ls_wR_factor_gt          0.2957
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_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
C1 C 0.2445(9) 0.6806(8) 0.0769(7) 0.145(7) Uiso 1 1 d . . . . .
H1A H 0.242436 0.698095 0.049168 0.217 Uiso 1 1 d R U . . .
H1B H 0.206022 0.685506 0.097289 0.217 Uiso 1 1 d R U . . .
H1C H 0.265801 0.644135 0.068610 0.217 Uiso 1 1 d R U . . .
C2 C 0.2962(10) 0.7802(9) 0.0266(8) 0.154(8) Uiso 1 1 d . . . . .
H2A H 0.272450 0.800354 0.055679 0.231 Uiso 1 1 d R U . . .
H2B H 0.276259 0.760420 0.018264 0.231 Uiso 1 1 d R U . . .
H2C H 0.304197 0.802998 0.002711 0.231 Uiso 1 1 d R U . . .
C3 C 0.1605(9) 0.8145(8) 0.1262(7) 0.147(8) Uiso 1 1 d . . . . .
H3A H 0.128759 0.804844 0.145261 0.221 Uiso 1 1 d R U . . .
H3B H 0.173762 0.798346 0.095136 0.221 Uiso 1 1 d R U . . .
H3C H 0.147751 0.851523 0.125187 0.221 Uiso 1 1 d R U . . .
C4 C 0.1332(10) 0.9479(9) 0.1697(8) 0.161(8) Uiso 1 1 d . . . . .
H4A H 0.104087 0.944283 0.197219 0.242 Uiso 1 1 d R U . . .
H4B H 0.123187 0.943507 0.142668 0.242 Uiso 1 1 d R U . . .
H4C H 0.135309 0.981851 0.171490 0.242 Uiso 1 1 d R U . . .
C5 C 0.2366(10) 0.9139(9) 0.0556(8) 0.158(8) Uiso 1 1 d . . . . .
H5A H 0.226524 0.950122 0.050409 0.237 Uiso 1 1 d R U . . .
H5B H 0.202533 0.907387 0.074317 0.237 Uiso 1 1 d R U . . .
H5C H 0.252407 0.893700 0.026143 0.237 Uiso 1 1 d R U . . .
C6 C 0.3877(9) 0.8518(8) -0.0419(7) 0.133(7) Uiso 1 1 d . . . . .
H6A H 0.348616 0.868371 -0.042182 0.199 Uiso 1 1 d R U . . .
H6B H 0.406728 0.821429 -0.063403 0.199 Uiso 1 1 d R U . . .
H6C H 0.408232 0.875508 -0.050938 0.199 Uiso 1 1 d R U . . .
C7 C 0.2677(11) 0.7623(10) 0.2476(9) 0.177(10) Uiso 1 1 d . . . . .
H7A H 0.264456 0.730262 0.259413 0.266 Uiso 1 1 d R U . . .
H7B H 0.249109 0.789258 0.272539 0.266 Uiso 1 1 d R U . . .
H7C H 0.307874 0.758157 0.234234 0.266 Uiso 1 1 d R U . . .
C8 C 0.4875(7) 0.6651(6) 0.0482(6) 0.099(5) Uiso 1 1 d . . . . .
H8A H 0.484982 0.641662 0.072345 0.149 Uiso 1 1 d R U . . .
H8B H 0.513889 0.681807 0.049415 0.149 Uiso 1 1 d R U . . .
H8C H 0.501268 0.646096 0.018329 0.149 Uiso 1 1 d R U . . .
C9 C 0.361(2) 0.945(2) 0.1230(19) 0.41(4) Uiso 1 1 d . . . . .
H9A H 0.352545 0.951885 0.155843 0.615 Uiso 1 1 d DR U . . .
H9B H 0.372479 0.972161 0.106574 0.615 Uiso 1 1 d DR U . . .
H9C H 0.392104 0.912320 0.112330 0.615 Uiso 1 1 d DR U . . .
C10 C 0.4773(9) 1.1137(8) 0.2147(7) 0.136(7) Uiso 1 1 d . . . . .
H10A H 0.508763 1.115155 0.188123 0.205 Uiso 1 1 d R U . . .
H10B H 0.482601 1.122995 0.242679 0.205 Uiso 1 1 d R U . . .
H10C H 0.441346 1.137603 0.212328 0.205 Uiso 1 1 d R U . . .
C11 C 0.6077(9) 1.0467(8) 0.1179(7) 0.133(7) Uiso 1 1 d . . . . .
H11A H 0.625692 1.027827 0.087757 0.199 Uiso 1 1 d R U . . .
H11B H 0.635705 1.056313 0.126312 0.199 Uiso 1 1 d R U . . .
H11C H 0.576169 1.077506 0.116891 0.199 Uiso 1 1 d R U . . .
C12 C 0.6160(9) 1.0411(8) 0.2332(8) 0.150(8) Uiso 1 1 d . . . . .
H12A H 0.585913 1.055759 0.219499 0.224 Uiso 1 1 d R U . . .
H12B H 0.646345 1.054810 0.220061 0.224 Uiso 1 1 d R U . . .
H12C H 0.600245 1.049735 0.266322 0.224 Uiso 1 1 d R U . . .
C13 C 0.6445(10) 1.0006(9) 0.3463(8) 0.158(8) Uiso 1 1 d . . . . .
H13A H 0.620537 1.031096 0.367095 0.237 Uiso 1 1 d R U . . .
H13B H 0.672597 1.008767 0.320884 0.237 Uiso 1 1 d R U . . .
H13C H 0.664060 0.973978 0.362801 0.237 Uiso 1 1 d R U . . .
C14 C 0.4978(10) 1.0856(9) 0.3374(8) 0.164(9) Uiso 1 1 d . . . . .
H14A H 0.461357 1.111871 0.338763 0.246 Uiso 1 1 d R U . . .
H14B H 0.525389 1.082739 0.306931 0.246 Uiso 1 1 d R U . . .
H14C H 0.511748 1.095005 0.360337 0.246 Uiso 1 1 d R U . . .
C15 C 0.3529(10) 1.1330(9) 0.3272(8) 0.157(8) Uiso 1 1 d . . . . .
H15A H 0.344613 1.153482 0.302250 0.235 Uiso 1 1 d R U . . .
H15B H 0.369884 1.148868 0.343423 0.235 Uiso 1 1 d R U . . .
H15C H 0.317522 1.130812 0.348414 0.235 Uiso 1 1 d R U . . .
C16 C 0.4420(9) 0.9368(8) 0.4052(7) 0.132(7) Uiso 1 1 d . . . . .
H16A H 0.470718 0.903228 0.404244 0.199 Uiso 1 1 d R U . . .
H16B H 0.409698 0.932826 0.398994 0.199 Uiso 1 1 d R U . . .
H16C H 0.429102 0.954518 0.435556 0.199 Uiso 1 1 d R U . . .
C17 C 0.7009(7) 0.8482(6) 0.1933(5) 0.095(5) Uiso 1 1 d . . . . .
H17A H 0.690058 0.833459 0.171053 0.142 Uiso 1 1 d R U . . .
H17B H 0.702441 0.826385 0.218679 0.142 Uiso 1 1 d R U . . .
H17C H 0.738241 0.850881 0.178521 0.142 Uiso 1 1 d R U . . .
C18 C 0.4298(10) 0.9533(9) 0.1946(8) 0.168(9) Uiso 1 1 d . . . . .
H18A H 0.465339 0.925324 0.192270 0.253 Uiso 1 1 d R U . . .
H18B H 0.418528 0.950463 0.167817 0.253 Uiso 1 1 d R U . . .
H18C H 0.399941 0.951580 0.222372 0.253 Uiso 1 1 d R U . . .
C19 C -0.2324(11) 0.5872(10) 0.9098(9) 0.193(11) Uiso 1 1 d . . . . .
H19A H -0.226023 0.551146 0.904193 0.289 Uiso 1 1 d R U . . .
H19B H -0.272236 0.607557 0.914011 0.289 Uiso 1 1 d R U . . .
H19C H -0.223615 0.591868 0.937464 0.289 Uiso 1 1 d R U . . .
C20 C -0.2493(13) 0.6718(11) 0.7985(10) 0.208(12) Uiso 1 1 d . . . . .
H20A H -0.219988 0.641674 0.779532 0.312 Uiso 1 1 d R U . . .
H20B H -0.267420 0.695552 0.779201 0.312 Uiso 1 1 d R U . . .
H20C H -0.277999 0.661653 0.821543 0.312 Uiso 1 1 d R U . . .
C21 C -0.1802(12) 0.5400(10) 0.7744(9) 0.190(11) Uiso 1 1 d . . . . .
H21A H -0.171289 0.526934 0.742933 0.285 Uiso 1 1 d R U . . .
H21B H -0.210957 0.573215 0.780842 0.285 Uiso 1 1 d R U . . .
H21C H -0.192280 0.516172 0.795582 0.285 Uiso 1 1 d R U . . .
C22 C -0.0878(10) 0.5069(9) 0.6514(8) 0.153(8) Uiso 1 1 d . . . . .
H22A H -0.054657 0.476998 0.635892 0.230 Uiso 1 1 d R U . . .
H22B H -0.101255 0.528106 0.628629 0.230 Uiso 1 1 d R U . . .
H22C H -0.118151 0.495809 0.670966 0.230 Uiso 1 1 d R U . . .
C23 C -0.1866(8) 0.6505(7) 0.6738(6) 0.123(6) Uiso 1 1 d . . . . .
H23A H -0.186465 0.667510 0.645538 0.185 Uiso 1 1 d R U . . .
H23B H -0.221971 0.668605 0.698275 0.185 Uiso 1 1 d R U . . .
H23C H -0.184022 0.615332 0.668896 0.185 Uiso 1 1 d R U . . .
C24 C -0.2474(7) 0.7839(6) 0.7266(6) 0.105(5) Uiso 1 1 d . . . . .
H24A H -0.282578 0.783847 0.749732 0.158 Uiso 1 1 d R U . . .
H24B H -0.245561 0.771661 0.696729 0.158 Uiso 1 1 d R U . . .
H24C H -0.246773 0.818558 0.725213 0.158 Uiso 1 1 d R U . . .
C25 C 0.0078(8) 0.6704(7) 0.6584(7) 0.123(6) Uiso 1 1 d . . . . .
H25A H 0.006660 0.676559 0.689655 0.184 Uiso 1 1 d R U . . .
H25B H 0.011249 0.699699 0.641097 0.184 Uiso 1 1 d R U . . .
H25C H 0.040572 0.639860 0.643609 0.184 Uiso 1 1 d R U . . .
C26 C 0.0046(8) 0.4873(7) 0.8055(6) 0.113(6) Uiso 1 1 d . . . . .
H26A H -0.008113 0.468973 0.831899 0.169 Uiso 1 1 d R U . . .
H26B H 0.022735 0.509071 0.813564 0.169 Uiso 1 1 d R U . . .
H26C H 0.032001 0.462803 0.779884 0.169 Uiso 1 1 d R U . . .
C27 C -0.1667(9) 0.7633(8) 0.8826(7) 0.135(7) Uiso 1 1 d . . . . .
H27A H -0.206375 0.784964 0.897474 0.203 Uiso 1 1 d R U . . .
H27B H -0.145307 0.784103 0.865554 0.203 Uiso 1 1 d R U . . .
H27C H -0.150063 0.746929 0.905928 0.203 Uiso 1 1 d R U . . .
C28 C -0.0194(9) 0.7952(8) 1.0703(7) 0.133(7) Uiso 1 1 d . . . . .
H28A H -0.022114 0.761346 1.073798 0.199 Uiso 1 1 d R U . . .
H28B H -0.057552 0.821178 1.081006 0.199 Uiso 1 1 d R U . . .
H28C H 0.003210 0.799822 1.088340 0.199 Uiso 1 1 d R U . . .
C29 C -0.0440(10) 0.9244(8) 1.0090(8) 0.154(8) Uiso 1 1 d . . . . .
H29A H -0.052020 0.958374 0.997686 0.231 Uiso 1 1 d R U . . .
H29B H -0.008102 0.914120 1.015563 0.231 Uiso 1 1 d R U . . .
H29C H -0.074830 0.925104 1.037012 0.231 Uiso 1 1 d R U . . .
C30 C -0.0482(7) 1.0144(6) 0.9150(6) 0.105(5) Uiso 1 1 d . . . . .
H30A H -0.088802 1.023737 0.919595 0.157 Uiso 1 1 d R U . . .
H30B H -0.032130 1.034007 0.891185 0.157 Uiso 1 1 d R U . . .
H30C H -0.043037 1.021988 0.943634 0.157 Uiso 1 1 d R U . . .
C31 C 0.0872(8) 0.9335(7) 0.9346(6) 0.114(6) Uiso 1 1 d . . . . .
H31A H 0.059166 0.968135 0.941427 0.172 Uiso 1 1 d R U . . .
H31B H 0.120637 0.932363 0.942373 0.172 Uiso 1 1 d R U . . .
H31C H 0.070539 0.910017 0.952593 0.172 Uiso 1 1 d R U . . .
C32 C 0.2381(9) 0.8583(8) 0.9226(7) 0.145(7) Uiso 1 1 d . . . . .
H32A H 0.214949 0.889558 0.942640 0.217 Uiso 1 1 d R U . . .
H32B H 0.265966 0.865419 0.896206 0.217 Uiso 1 1 d R U . . .
H32C H 0.257978 0.832418 0.939487 0.217 Uiso 1 1 d R U . . .
C33 C 0.1143(8) 0.8341(7) 1.0190(6) 0.122(6) Uiso 1 1 d . . . . .
H33A H 0.081842 0.865959 1.023948 0.184 Uiso 1 1 d R U . . .
H33B H 0.149488 0.841554 1.010868 0.184 Uiso 1 1 d R U . . .
H33C H 0.110145 0.816293 1.047060 0.184 Uiso 1 1 d R U . . .
C34 C 0.1479(8) 0.8627(7) 0.7677(6) 0.117(6) Uiso 1 1 d . . . . .
H34A H 0.115367 0.863551 0.758718 0.176 Uiso 1 1 d R U . . .
H34B H 0.175098 0.827728 0.763084 0.176 Uiso 1 1 d R U . . .
H34C H 0.166340 0.884693 0.749020 0.176 Uiso 1 1 d R U . . .
C35 C 0.1824(10) 0.6698(9) 0.9231(8) 0.166(9) Uiso 1 1 d . . . . .
H35A H 0.222253 0.667121 0.911049 0.248 Uiso 1 1 d R U . . .
H35B H 0.171506 0.658829 0.898812 0.248 Uiso 1 1 d R U . . .
H35C H 0.177513 0.647975 0.948407 0.248 Uiso 1 1 d R U . . .
C36 C -0.0952(9) 0.8187(8) 0.9081(7) 0.144(7) Uiso 1 1 d . . . . .
H36A H -0.130261 0.844410 0.905963 0.217 Uiso 1 1 d R U . . .
H36B H -0.104698 0.793813 0.929194 0.217 Uiso 1 1 d R U . . .
H36C H -0.071528 0.801354 0.877854 0.217 Uiso 1 1 d R U . . .
C37 C 0.2431(7) 0.9087(6) 0.2487(5) 0.081(4) Uiso 1 1 d . . . . .
C38 C 0.2553(6) 0.9215(5) 0.2887(5) 0.075(4) Uiso 1 1 d . . . . .
C39 C 0.2894(6) 0.9477(5) 0.2867(5) 0.075(4) Uiso 1 1 d . . . . .
H39 H 0.306291 0.957785 0.257702 0.090 Uiso 1 1 calc R U . . .
C40 C 0.3018(6) 0.9611(6) 0.3230(5) 0.084(4) Uiso 1 1 d . . . . .
C41 C 0.2761(6) 0.9462(5) 0.3674(5) 0.081(4) Uiso 1 1 d . . . . .
H41 H 0.282973 0.954804 0.393822 0.097 Uiso 1 1 calc R U . . .
C42 C 0.2404(7) 0.9185(6) 0.3698(5) 0.088(4) Uiso 1 1 d . . . . .
C43 C 0.2285(6) 0.9051(5) 0.3322(5) 0.080(4) Uiso 1 1 d . . . . .
H43 H 0.204260 0.886309 0.334905 0.096 Uiso 1 1 calc R U . . .
C44 C 0.3402(7) 0.9899(6) 0.3183(6) 0.089(4) Uiso 1 1 d . . . . .
C45 C 0.2084(6) 0.9036(5) 0.4180(4) 0.096(5) Uiso 1 1 d G . . . .
C46 C 0.2275(6) 0.9047(7) 0.4552(6) 0.268(17) Uiso 1 1 d G . . . .
H46 H 0.261519 0.911292 0.450787 0.321 Uiso 1 1 calc R U . . .
C47 C 0.1965(8) 0.8961(7) 0.4988(5) 0.275(17) Uiso 1 1 d G . . . .
H47 H 0.209435 0.896816 0.523983 0.330 Uiso 1 1 calc R U . . .
C48 C 0.1462(7) 0.8864(6) 0.5053(4) 0.111(5) Uiso 1 1 d G . . . .
C49 C 0.1271(6) 0.8853(7) 0.4681(6) 0.254(15) Uiso 1 1 d G . . . .
H49 H 0.093076 0.878735 0.472452 0.305 Uiso 1 1 calc R U . . .
C50 C 0.1581(7) 0.8939(7) 0.4244(5) 0.273(17) Uiso 1 1 d G . . . .
H50 H 0.145159 0.893211 0.399256 0.328 Uiso 1 1 calc R U . . .
C51 C 0.1085(6) 0.8788(5) 0.5530(4) 0.100(5) Uiso 1 1 d G . . . .
C52 C 0.1211(5) 0.8892(6) 0.5916(5) 0.182(10) Uiso 1 1 d G . . . .
H52 H 0.152063 0.900247 0.588010 0.218 Uiso 1 1 calc R U . . .
C53 C 0.0880(6) 0.8831(5) 0.6354(4) 0.169(9) Uiso 1 1 d G . . . .
H53 H 0.096531 0.890102 0.661496 0.202 Uiso 1 1 calc R U . . .
C54 C 0.0422(5) 0.8667(5) 0.6407(4) 0.086(4) Uiso 1 1 d G . . . .
C55 C 0.0295(6) 0.8564(6) 0.6021(5) 0.241(14) Uiso 1 1 d G . . . .
H55 H -0.001419 0.845349 0.605685 0.290 Uiso 1 1 calc R U . . .
C56 C 0.0627(7) 0.8625(6) 0.5583(4) 0.233(14) Uiso 1 1 d G . . . .
H56 H 0.054112 0.855493 0.532199 0.279 Uiso 1 1 calc R U . . .
C57 C 0.0043(6) 0.8608(5) 0.6885(5) 0.076(4) Uiso 1 1 d . . . . .
C58 C 0.0039(6) 0.8855(5) 0.7276(5) 0.081(4) Uiso 1 1 d . . . . .
H58 H 0.026633 0.905818 0.724662 0.098 Uiso 1 1 calc R U . . .
C59 C -0.0309(6) 0.8795(5) 0.7709(5) 0.073(4) Uiso 1 1 d . . . . .
C60 C -0.0662(5) 0.8531(5) 0.7758(4) 0.065(3) Uiso 1 1 d . . . . .
H60 H -0.091848 0.852528 0.805173 0.078 Uiso 1 1 calc R U . . .
C61 C -0.0653(6) 0.8261(5) 0.7370(5) 0.072(4) Uiso 1 1 d . . . . .
C62 C -0.0308(6) 0.8313(5) 0.6940(5) 0.077(4) Uiso 1 1 d . . . . .
H62 H -0.030843 0.814853 0.667838 0.093 Uiso 1 1 calc R U . . .
C63 C -0.0245(7) 0.9011(6) 0.8131(6) 0.083(4) Uiso 1 1 d . . . . .
C64 C -0.1002(6) 0.7921(5) 0.7402(5) 0.068(4) Uiso 1 1 d . . . . .
C65 C 0.6138(7) 0.8644(6) 0.3371(6) 0.078(4) Uiso 1 1 d . . . . .
C66 C 0.6161(5) 0.8102(5) 0.3455(4) 0.066(3) Uiso 1 1 d . . . . .
C67 C 0.6522(6) 0.7703(5) 0.3130(5) 0.072(4) Uiso 1 1 d . . . . .
H67 H 0.678775 0.776107 0.286449 0.087 Uiso 1 1 calc R U . . .
C68 C 0.6499(6) 0.7213(5) 0.3191(5) 0.075(4) Uiso 1 1 d . . . . .
C69 C 0.6117(6) 0.7138(6) 0.3604(5) 0.081(4) Uiso 1 1 d . . . . .
H69 H 0.610436 0.680616 0.365175 0.097 Uiso 1 1 calc R U . . .
C70 C 0.5765(6) 0.7524(5) 0.3938(5) 0.075(4) Uiso 1 1 d . . . . .
C71 C 0.5778(6) 0.8028(5) 0.3860(5) 0.077(4) Uiso 1 1 d . . . . .
H71 H 0.553121 0.830515 0.407893 0.092 Uiso 1 1 calc R U . . .
C72 C 0.6872(7) 0.6782(6) 0.2831(6) 0.088(4) Uiso 1 1 d . . . . .
C73 C 0.5390(6) 0.7434(6) 0.4379(5) 0.083(4) Uiso 1 1 d . . . . .
C74 C 0.5014(8) 0.7183(7) 0.4410(7) 0.113(6) Uiso 1 1 d . . . . .
H74 H 0.500045 0.705315 0.413715 0.135 Uiso 1 1 calc R U . . .
C75 C 0.4654(8) 0.7113(7) 0.4829(6) 0.117(6) Uiso 1 1 d . . . . .
H75 H 0.439453 0.694741 0.483850 0.140 Uiso 1 1 calc R U . . .
C76 C 0.4680(7) 0.7288(6) 0.5229(6) 0.100(5) Uiso 1 1 d . . . . .
C77 C 0.5038(8) 0.7551(7) 0.5215(7) 0.119(6) Uiso 1 1 d . . . . .
H77 H 0.505222 0.767619 0.549042 0.143 Uiso 1 1 calc R U . . .
C78 C 0.5390(9) 0.7633(8) 0.4780(7) 0.130(7) Uiso 1 1 d . . . . .
H78 H 0.562446 0.782578 0.476733 0.156 Uiso 1 1 calc R U . . .
C79 C 0.4301(7) 0.7199(6) 0.5702(5) 0.091(4) Uiso 1 1 d . . . . .
C80 C 0.4113(7) 0.6777(7) 0.5747(6) 0.104(5) Uiso 1 1 d . . . . .
H80 H 0.418479 0.656182 0.548863 0.125 Uiso 1 1 calc R U . . .
C81 C 0.3819(7) 0.6693(6) 0.6187(5) 0.095(5) Uiso 1 1 d . . . . .
H81 H 0.369381 0.641103 0.622212 0.114 Uiso 1 1 calc R U . . .
C82 C 0.3696(6) 0.6998(6) 0.6581(5) 0.082(4) Uiso 1 1 d . . . . .
C83 C 0.3828(8) 0.7432(7) 0.6507(7) 0.119(6) Uiso 1 1 d . . . . .
H83 H 0.369874 0.767542 0.675858 0.143 Uiso 1 1 calc R U . . .
C84 C 0.4149(8) 0.7534(8) 0.6071(7) 0.122(6) Uiso 1 1 d . . . . .
H84 H 0.425517 0.782624 0.603754 0.146 Uiso 1 1 calc R U . . .
C85 C 0.3423(6) 0.6877(5) 0.7046(5) 0.078(4) Uiso 1 1 d . . . . .
C86 C 0.3529(6) 0.6359(5) 0.7145(5) 0.079(4) Uiso 1 1 d . . . . .
H86 H 0.375837 0.609523 0.690820 0.094 Uiso 1 1 calc R U . . .
C87 C 0.3297(6) 0.6236(5) 0.7589(5) 0.080(4) Uiso 1 1 d . . . . .
C88 C 0.3000(5) 0.6613(5) 0.7940(5) 0.068(3) Uiso 1 1 d . . . . .
H88 H 0.287725 0.652194 0.824438 0.082 Uiso 1 1 calc R U . . .
C89 C 0.2872(6) 0.7137(5) 0.7856(5) 0.074(4) Uiso 1 1 d . . . . .
C90 C 0.3089(6) 0.7258(6) 0.7403(5) 0.079(4) Uiso 1 1 d . . . . .
H90 H 0.300609 0.760467 0.733897 0.095 Uiso 1 1 calc R U . . .
C91 C 0.2522(6) 0.7535(6) 0.8240(5) 0.069(4) Uiso 1 1 d . . . . .
C92 C 0.3421(6) 0.5684(5) 0.7692(5) 0.071(4) Uiso 1 1 d . . . . .
C93 C 0.5449(7) 0.5417(6) 0.1820(6) 0.093(5) Uiso 1 1 d . . . . .
C94 C 0.4494(6) 0.5920(5) 0.1730(5) 0.079(4) Uiso 1 1 d . . . . .
H94 H 0.467898 0.593444 0.141463 0.095 Uiso 1 1 calc R U . . .
C95 C 0.3909(6) 0.6158(5) 0.1906(5) 0.076(4) Uiso 1 1 d . . . . .
C96 C 0.3623(6) 0.6111(5) 0.2379(5) 0.079(4) Uiso 1 1 d . . . . .
H96 H 0.322154 0.626660 0.250317 0.095 Uiso 1 1 calc R U . . .
C97 C 0.3946(6) 0.5827(5) 0.2664(4) 0.071(4) Uiso 1 1 d . . . . .
C98 C 0.4529(6) 0.5620(5) 0.2469(5) 0.078(4) Uiso 1 1 d . . . . .
H98 H 0.474291 0.544290 0.265776 0.093 Uiso 1 1 calc R U . . .
C99 C 0.4832(6) 0.5654(5) 0.2005(4) 0.069(4) Uiso 1 1 d . . . . .
C100 C 0.3557(7) 0.6469(6) 0.1628(5) 0.080(4) Uiso 1 1 d . . . . .
C101 C 0.3646(5) 0.5747(5) 0.3141(3) 0.081(4) Uiso 1 1 d G . . . .
C102 C 0.3125(6) 0.6109(4) 0.3402(5) 0.187(10) Uiso 1 1 d G . . . .
H102 H 0.295225 0.640727 0.327118 0.224 Uiso 1 1 calc R U . . .
C103 C 0.2859(5) 0.6028(5) 0.3854(5) 0.210(12) Uiso 1 1 d G . . . .
H103 H 0.250704 0.627256 0.403032 0.252 Uiso 1 1 calc R U . . .
C104 C 0.3115(6) 0.5587(6) 0.4047(3) 0.088(4) Uiso 1 1 d G . . . .
C105 C 0.3636(6) 0.5225(5) 0.3787(5) 0.202(11) Uiso 1 1 d G . . . .
H105 H 0.380831 0.492648 0.391745 0.243 Uiso 1 1 calc R U . . .
C106 C 0.3901(5) 0.5306(5) 0.3334(4) 0.186(10) Uiso 1 1 d G . . . .
H106 H 0.425354 0.506118 0.315831 0.223 Uiso 1 1 calc R U . . .
C107 C 0.2819(7) 0.5459(6) 0.4529(5) 0.091(4) Uiso 1 1 d . . . . .
C108 C 0.2240(9) 0.5705(8) 0.4752(7) 0.137(7) Uiso 1 1 d . . . . .
H108 H 0.201388 0.594335 0.460121 0.164 Uiso 1 1 calc R U . . .
C109 C 0.1985(9) 0.5599(8) 0.5211(7) 0.133(7) Uiso 1 1 d . . . . .
H109 H 0.158898 0.576921 0.535642 0.160 Uiso 1 1 calc R U . . .
C110 C 0.2293(6) 0.5256(5) 0.5449(5) 0.074(4) Uiso 1 1 d . . . . .
C111 C 0.2847(8) 0.5087(7) 0.5239(7) 0.121(6) Uiso 1 1 d . . . . .
H111 H 0.307823 0.487877 0.540301 0.145 Uiso 1 1 calc R U . . .
C112 C 0.3136(8) 0.5190(7) 0.4783(6) 0.116(6) Uiso 1 1 d . . . . .
H112 H 0.353877 0.506997 0.466519 0.139 Uiso 1 1 calc R U . . .
C113 C 0.2019(6) 0.5133(5) 0.5911(5) 0.078(4) Uiso 1 1 d . . . . .
C114 C 0.1442(6) 0.5223(5) 0.6072(5) 0.072(4) Uiso 1 1 d . . . . .
H114 H 0.122380 0.536360 0.587663 0.086 Uiso 1 1 calc R U . . .
C115 C 0.1163(6) 0.5115(5) 0.6514(4) 0.068(3) Uiso 1 1 d . . . . .
C116 C 0.1472(5) 0.4904(5) 0.6807(5) 0.069(4) Uiso 1 1 d . . . . .
H116 H 0.129080 0.481527 0.709944 0.083 Uiso 1 1 calc R U . . .
C117 C 0.2051(6) 0.4824(5) 0.6664(5) 0.072(4) Uiso 1 1 d . . . . .
C118 C 0.2327(6) 0.4940(5) 0.6215(4) 0.069(4) Uiso 1 1 d . . . . .
H118 H 0.272119 0.488622 0.612163 0.083 Uiso 1 1 calc R U . . .
C119 C 0.0522(6) 0.5241(6) 0.6668(6) 0.081(4) Uiso 1 1 d . . . . .
C120 C 0.2407(6) 0.4620(5) 0.6977(5) 0.067(3) Uiso 1 1 d . . . . .
C121 C 0.5812(7) 0.9034(6) 0.1194(5) 0.077(4) Uiso 1 1 d . . . . .
C122 C 0.5364(6) 0.8586(5) 0.0829(4) 0.074(4) Uiso 1 1 d . . . . .
H122 H 0.505061 0.889470 0.086951 0.089 Uiso 1 1 calc R U . . .
C123 C 0.5817(6) 0.8580(5) 0.0977(5) 0.075(4) Uiso 1 1 d . . . . .
C124 C 0.6278(6) 0.8101(5) 0.0916(5) 0.078(4) Uiso 1 1 d . . . . .
H124 H 0.658946 0.808245 0.101292 0.093 Uiso 1 1 calc R U . . .
C125 C 0.6278(6) 0.7674(5) 0.0724(5) 0.074(4) Uiso 1 1 d . . . . .
C126 C 0.5804(6) 0.7694(5) 0.0583(4) 0.072(4) Uiso 1 1 d . . . . .
H126 H 0.579024 0.739650 0.045928 0.086 Uiso 1 1 calc R U . . .
C127 C 0.5362(5) 0.8167(5) 0.0634(4) 0.063(3) Uiso 1 1 d . . . . .
C128 C 0.4844(7) 0.8212(7) 0.0504(5) 0.080(4) Uiso 1 1 d . . . . .
C129 C 0.6754(5) 0.7179(5) 0.0680(4) 0.063(3) Uiso 1 1 d . . . . .
C130 C 0.7183(7) 0.6991(6) 0.0283(6) 0.099(5) Uiso 1 1 d . . . . .
H130 H 0.716812 0.716021 0.001350 0.119 Uiso 1 1 calc R U . . .
C131 C 0.7655(7) 0.6545(6) 0.0261(6) 0.097(5) Uiso 1 1 d . . . . .
H131 H 0.795855 0.643809 -0.001921 0.116 Uiso 1 1 calc R U . . .
C132 C 0.7692(5) 0.6258(5) 0.0633(4) 0.059(3) Uiso 1 1 d . . . . .
C133 C 0.7233(8) 0.6454(7) 0.1039(6) 0.114(6) Uiso 1 1 d . . . . .
H133 H 0.723062 0.627359 0.130514 0.137 Uiso 1 1 calc R U . . .
C134 C 0.6774(7) 0.6913(6) 0.1061(6) 0.096(5) Uiso 1 1 d . . . . .
H134 H 0.647607 0.703843 0.134303 0.115 Uiso 1 1 calc R U . . .
C135 C 0.8193(6) 0.5769(5) 0.0619(5) 0.077(4) Uiso 1 1 d . . . . .
C136 C 0.8764(6) 0.5745(6) 0.0412(5) 0.087(4) Uiso 1 1 d . . . . .
H136 H 0.884257 0.602778 0.026877 0.105 Uiso 1 1 calc R U . . .
C137 C 0.9204(6) 0.5301(5) 0.0424(5) 0.082(4) Uiso 1 1 d . . . . .
H137 H 0.958498 0.528685 0.029428 0.099 Uiso 1 1 calc R U . . .
C138 C 0.9101(6) 0.4879(5) 0.0621(5) 0.078(4) Uiso 1 1 d . . . . .
C139 C 0.8543(7) 0.4913(6) 0.0827(5) 0.092(5) Uiso 1 1 d . . . . .
H139 H 0.846507 0.463634 0.098249 0.111 Uiso 1 1 calc R U . . .
C140 C 0.8098(7) 0.5345(6) 0.0809(5) 0.093(5) Uiso 1 1 d . . . . .
H140 H 0.771952 0.534911 0.093080 0.111 Uiso 1 1 calc R U . . .
C141 C 0.9589(6) 0.4376(5) 0.0621(4) 0.068(3) Uiso 1 1 d . . . . .
C142 C 0.9572(6) 0.3927(5) 0.0489(5) 0.079(4) Uiso 1 1 d . . . . .
H142 H 0.925850 0.392992 0.040276 0.095 Uiso 1 1 calc R U . . .
C143 C 1.0020(6) 0.3446(5) 0.0476(5) 0.075(4) Uiso 1 1 d . . . . .
C144 C 1.0455(6) 0.3480(6) 0.0610(5) 0.081(4) Uiso 1 1 d . . . . .
H144 H 1.076053 0.317371 0.060117 0.097 Uiso 1 1 calc R U . . .
C145 C 1.0476(6) 0.3922(5) 0.0754(5) 0.072(4) Uiso 1 1 d . . . . .
C146 C 1.0028(6) 0.4380(6) 0.0756(5) 0.079(4) Uiso 1 1 d . . . . .
H146 H 1.003431 0.469388 0.085207 0.095 Uiso 1 1 calc R U . . .
C147 C 0.9934(7) 0.2979(6) 0.0362(5) 0.080(4) Uiso 1 1 d . . . . .
C148 C 1.0920(7) 0.3929(7) 0.0955(5) 0.087(4) Uiso 1 1 d . . . . .
C149 C 0.5938(6) 0.6315(5) 0.2357(5) 0.073(4) Uiso 1 1 d . . . . .
H14D H 0.611245 0.648664 0.210322 0.110 Uiso 1 1 d R U . . .
H14E H 0.581023 0.652340 0.264413 0.110 Uiso 1 1 d R U . . .
H14F H 0.561168 0.626585 0.230755 0.110 Uiso 1 1 d R U . . .
C150 C 0.7756(6) 0.4639(5) 0.2067(5) 0.076(4) Uiso 1 1 d . . . . .
H15D H 0.806388 0.475476 0.189086 0.114 Uiso 1 1 d R U . . .
H15E H 0.772804 0.438277 0.187943 0.114 Uiso 1 1 d R U . . .
H15F H 0.783412 0.449043 0.234097 0.114 Uiso 1 1 d R U . . .
C151 C 0.3931(4) 0.7817(4) 0.1606(4) 0.097(5) Uiso 1 1 d G . . . .
C152 C 0.4324(5) 0.7317(4) 0.1537(3) 0.086(4) Uiso 1 1 d G . . . .
H152 H 0.426822 0.705758 0.139106 0.103 Uiso 1 1 calc R U . . .
C153 C 0.4800(4) 0.7201(4) 0.1683(4) 0.126(6) Uiso 1 1 d G . . . .
H153 H 0.506549 0.686346 0.163689 0.151 Uiso 1 1 calc R U . . .
C154 C 0.4882(5) 0.7585(6) 0.1899(5) 0.165(9) Uiso 1 1 d G . . . .
H154 H 0.520356 0.750712 0.199822 0.197 Uiso 1 1 calc R U . . .
C155 C 0.4489(6) 0.8085(5) 0.1968(4) 0.165(9) Uiso 1 1 d G . . . .
H155 H 0.454437 0.834490 0.211372 0.198 Uiso 1 1 calc R U . . .
C156 C 0.4013(5) 0.8201(3) 0.1821(4) 0.138(7) Uiso 1 1 d G . . . .
H156 H 0.374710 0.853903 0.186789 0.166 Uiso 1 1 calc DR U . . .
C157 C 0.5172(5) 0.8870(3) 0.2646(4) 0.086(4) Uiso 1 1 d G . . . .
C158 C 0.5618(4) 0.8456(4) 0.2366(3) 0.077(4) Uiso 1 1 d G . . . .
H158 H 0.589752 0.851450 0.211143 0.093 Uiso 1 1 calc R U . . .
C159 C 0.5650(4) 0.7957(3) 0.2464(4) 0.105(5) Uiso 1 1 d G . . . .
H159 H 0.595147 0.767704 0.227473 0.126 Uiso 1 1 calc R U . . .
C160 C 0.5237(5) 0.7871(4) 0.2840(4) 0.124(6) Uiso 1 1 d G . . . .
H160 H 0.525846 0.753310 0.290629 0.148 Uiso 1 1 calc R U . . .
C161 C 0.4791(5) 0.8285(5) 0.3120(4) 0.149(8) Uiso 1 1 d G . . . .
H161 H 0.451150 0.822661 0.337455 0.179 Uiso 1 1 calc R U . . .
C162 C 0.4759(4) 0.8784(4) 0.3022(4) 0.140(7) Uiso 1 1 d G . . . .
H162 H 0.445755 0.906407 0.321125 0.168 Uiso 1 1 calc R U . . .
C163 C -0.0187(4) 0.6369(4) 0.7827(3) 0.073(4) Uiso 1 1 d G . . . .
C164 C 0.0313(5) 0.5939(4) 0.7691(3) 0.109(5) Uiso 1 1 d G . . . .
H164 H 0.034982 0.567747 0.748497 0.130 Uiso 1 1 calc R U . . .
C165 C 0.0760(4) 0.5894(4) 0.7858(4) 0.132(7) Uiso 1 1 d G . . . .
H165 H 0.109841 0.560355 0.776575 0.158 Uiso 1 1 calc R U . . .
C166 C 0.0706(4) 0.6281(5) 0.8162(4) 0.105(5) Uiso 1 1 d G . . . .
H166 H 0.100817 0.625076 0.827552 0.126 Uiso 1 1 calc R U . . .
C167 C 0.0206(5) 0.6711(4) 0.8299(3) 0.114(6) Uiso 1 1 d G . . . .
H167 H 0.016933 0.697189 0.850452 0.136 Uiso 1 1 calc R U . . .
C168 C -0.0241(4) 0.6755(3) 0.8131(4) 0.107(5) Uiso 1 1 d G . . . .
H168 H -0.057926 0.704583 0.822375 0.129 Uiso 1 1 calc R U . . .
C169 C 0.0876(5) 0.7689(4) 0.8396(3) 0.078(4) Uiso 1 1 d G . . . .
C170 C 0.1400(4) 0.7285(4) 0.8242(4) 0.110(5) Uiso 1 1 d G . . . .
H170 H 0.164377 0.719696 0.842224 0.131 Uiso 1 1 calc R U . . .
C171 C 0.1562(4) 0.7011(4) 0.7820(4) 0.119(6) Uiso 1 1 d G . . . .
H171 H 0.191554 0.673789 0.771574 0.143 Uiso 1 1 calc R U . . .
C172 C 0.1201(6) 0.7142(5) 0.7553(3) 0.136(7) Uiso 1 1 d G . . . .
H172 H 0.131029 0.695655 0.726795 0.164 Uiso 1 1 calc R U . . .
C173 C 0.0677(5) 0.7546(5) 0.7707(4) 0.130(7) Uiso 1 1 d G . . . .
H173 H 0.043327 0.763427 0.752665 0.156 Uiso 1 1 calc R U . . .
C174 C 0.0515(4) 0.7820(4) 0.8129(4) 0.129(6) Uiso 1 1 d G . . . .
H174 H 0.016149 0.809333 0.823314 0.155 Uiso 1 1 calc R U . . .
N1S N 0.4528(7) 0.4459(6) 0.6272(5) 0.116(5) Uiso 1 1 d . . . . .
C1S C 0.4076(10) 0.4951(8) 0.6225(8) 0.155(8) Uiso 1 1 d . . . . .
H1S1 H 0.421109 0.523230 0.623507 0.233 Uiso 1 1 d R U . . .
H1S2 H 0.372578 0.500489 0.648177 0.233 Uiso 1 1 d R U . . .
H1S3 H 0.400065 0.493742 0.593687 0.233 Uiso 1 1 d R U . . .
C2S C 0.4278(12) 0.4027(10) 0.6371(9) 0.192(11) Uiso 1 1 d . . . . .
H2S1 H 0.414208 0.396308 0.612674 0.288 Uiso 1 1 d R U . . .
H2S2 H 0.396108 0.412925 0.665851 0.288 Uiso 1 1 d R U . . .
H2S3 H 0.457446 0.371634 0.640408 0.288 Uiso 1 1 d R U . . .
C3S C 0.4767(12) 0.4483(11) 0.6644(10) 0.201(11) Uiso 1 1 d . . . . .
H3S1 H 0.492507 0.475542 0.660730 0.301 Uiso 1 1 d R U . . .
H3S2 H 0.506656 0.415599 0.663758 0.301 Uiso 1 1 d R U . . .
H3S3 H 0.446056 0.454752 0.693759 0.301 Uiso 1 1 d R U . . .
C4S C 0.5031(9) 0.4260(8) 0.5832(7) 0.143(7) Uiso 1 1 d . . . . .
H4S1 H 0.489297 0.419067 0.559130 0.214 Uiso 1 1 d R U . . .
H4S2 H 0.530788 0.394583 0.588336 0.214 Uiso 1 1 d R U . . .
H4S3 H 0.521155 0.451468 0.573751 0.214 Uiso 1 1 d R U . . .
N2S N 0.2264(11) 0.6182(8) 0.6339(8) 0.179(8) Uiso 1 1 d D . . . .
C5S C 0.1658(15) 0.6364(13) 0.6369(11) 0.241(14) Uiso 1 1 d . . . . .
H5S1 H 0.156860 0.607127 0.630201 0.361 Uiso 1 1 d R U . . .
H5S2 H 0.151108 0.664513 0.619278 0.361 Uiso 1 1 d R U . . .
H5S3 H 0.148232 0.647209 0.669601 0.361 Uiso 1 1 d R U . . .
C6S C 0.2448(12) 0.6033(10) 0.6735(9) 0.191(11) Uiso 1 1 d . . . . .
H6S1 H 0.217673 0.588631 0.692832 0.286 Uiso 1 1 d R U . . .
H6S2 H 0.241944 0.633847 0.689657 0.286 Uiso 1 1 d R U . . .
H6S3 H 0.283460 0.578290 0.666366 0.286 Uiso 1 1 d R U . . .
C7S C 0.2725(12) 0.6075(12) 0.5934(11) 0.231(14) Uiso 1 1 d D . . . .
H7S H 0.265544 0.614793 0.565210 0.277 Uiso 1 1 calc R U . . .
O1S O 0.3226(11) 0.5886(9) 0.5936(8) 0.234(9) Uiso 1 1 d D . . . .
O1 O 0.2781(5) 0.7002(5) 0.0987(3) 0.105(3) Uani 1 1 d . . . . .
O2 O 0.2048(4) 0.8021(4) 0.1499(4) 0.097(3) Uani 1 1 d . . . . .
O3 O 0.1872(4) 0.9093(4) 0.1669(3) 0.095(3) Uani 1 1 d . . . . .
O4 O 0.2801(4) 0.9026(4) 0.0803(3) 0.099(3) Uani 1 1 d . . . . .
O5 O 0.3827(4) 0.8372(4) 0.0043(3) 0.091(3) Uani 1 1 d . . . . .
O6 O 0.3504(4) 0.7461(4) 0.0290(3) 0.098(3) Uani 1 1 d . . . . .
O7 O 0.3410(4) 0.9149(4) 0.1206(3) 0.095(3) Uani 1 1 d . . . . .
O8 O 0.2370(4) 0.7752(4) 0.2158(3) 0.084(3) Uani 1 1 d . . . . .
O9 O 0.4335(4) 0.7032(4) 0.0542(3) 0.079(3) Uani 1 1 d . . . . .
O10 O 0.3797(4) 0.6416(4) 0.0350(4) 0.101(3) Uani 1 1 d . . . . .
O11 O 0.4559(4) 0.7414(5) -0.0332(3) 0.110(4) Uani 1 1 d . . . . .
O12 O 0.3653(4) 0.9360(4) 0.0275(4) 0.111(4) Uani 1 1 d . . . . .
O13 O 0.2292(5) 0.9873(4) 0.1431(4) 0.121(4) Uani 1 1 d . . . . .
O14 O 0.1315(4) 0.8586(5) 0.2307(3) 0.112(4) Uani 1 1 d . U . . .
O15 O 0.1934(5) 0.7113(5) 0.1820(4) 0.109(3) Uani 1 1 d . . . . .
O16 O 0.3710(4) 0.8111(4) 0.0849(3) 0.080(3) Uani 1 1 d . . . . .
O17 O 0.3262(4) 0.7499(4) 0.1274(3) 0.075(3) Uani 1 1 d . . . . .
O18 O 0.2861(4) 0.8423(4) 0.1592(3) 0.082(3) Uani 1 1 d . . . . .
O19 O 0.6963(4) 0.9487(4) 0.1337(3) 0.098(3) Uani 1 1 d . . . . .
O20 O 0.7166(4) 0.9284(4) 0.2621(3) 0.096(3) Uani 1 1 d . . . . .
O21 O 0.5339(5) 0.9941(4) 0.4120(3) 0.109(4) Uani 1 1 d . . . . .
O22 O 0.3754(5) 1.0608(4) 0.4006(4) 0.123(4) Uani 1 1 d . U . . .
O23 O 0.3566(5) 1.0968(4) 0.2347(4) 0.118(4) Uani 1 1 d . . . . .
O24 O 0.4903(5) 1.0490(4) 0.1238(3) 0.108(4) Uani 1 1 d . . . . .
O25 O 0.5863(4) 1.0144(4) 0.1498(3) 0.086(3) Uani 1 1 d . . . . .
O26 O 0.6367(4) 0.9890(3) 0.2244(3) 0.087(3) Uani 1 1 d . . . . .
O27 O 0.6129(4) 0.9815(4) 0.3273(3) 0.088(3) Uani 1 1 d . . . . .
O28 O 0.4879(4) 1.0408(3) 0.3457(3) 0.090(3) Uani 1 1 d . . . . .
O29 O 0.3924(4) 1.0811(3) 0.3102(3) 0.092(3) Uani 1 1 d . . . . .
O30 O 0.4736(4) 1.0648(4) 0.2169(3) 0.096(3) Uani 1 1 d . . . . .
O31 O 0.6609(3) 0.8978(3) 0.2103(3) 0.070(2) Uani 1 1 d . . . . .
O32 O 0.4647(4) 0.9656(3) 0.3724(3) 0.086(3) Uani 1 1 d . . . . .
O33 O 0.4365(4) 1.0000(4) 0.1960(3) 0.087(3) Uani 1 1 d . . . . .
O34 O 0.5466(3) 0.9613(3) 0.2105(3) 0.071(2) Uani 1 1 d . . . . .
O35 O 0.5586(4) 0.9503(3) 0.2891(3) 0.072(2) Uani 1 1 d . . . . .
O36 O 0.4601(4) 0.9892(3) 0.2825(3) 0.078(3) Uani 1 1 d . . . . .
O37 O -0.1370(4) 0.7414(4) 0.6451(3) 0.094(3) Uani 1 1 d . . . . .
O38 O -0.1983(4) 0.7511(4) 0.7366(3) 0.084(3) Uani 1 1 d . . . . .
O39 O -0.2472(4) 0.8021(4) 0.8221(3) 0.094(3) Uani 1 1 d . . . . .
O40 O -0.1649(4) 0.7290(3) 0.8525(3) 0.074(2) Uani 1 1 d . . . . .
O41 O -0.2214(4) 0.6971(4) 0.8203(3) 0.095(3) Uani 1 1 d . . . . .
O42 O -0.2479(4) 0.6986(4) 0.9153(3) 0.101(3) Uani 1 1 d . . . . .
O43 O -0.1968(4) 0.6025(4) 0.8715(3) 0.102(3) Uani 1 1 d . . . . .
O44 O -0.1316(5) 0.5005(4) 0.8612(4) 0.115(4) Uani 1 1 d . . . . .
O45 O -0.1331(4) 0.5427(5) 0.7796(4) 0.104(3) Uani 1 1 d . . . . .
O46 O -0.0418(4) 0.5183(4) 0.7947(3) 0.082(3) Uani 1 1 d . . . . .
O47 O -0.0486(5) 0.4554(4) 0.7284(4) 0.112(4) Uani 1 1 d . . . . .
O48 O -0.0787(4) 0.5386(4) 0.6806(3) 0.091(3) Uani 1 1 d . . . . .
O49 O -0.0574(5) 0.5946(4) 0.6053(3) 0.097(3) Uani 1 1 d . . . . .
O50 O -0.0443(3) 0.6646(3) 0.6613(3) 0.069(2) Uani 1 1 d . . . . .
O51 O -0.1365(4) 0.6507(4) 0.6841(3) 0.087(3) Uani 1 1 d . . . . .
O52 O -0.1122(3) 0.6901(3) 0.7568(3) 0.067(2) Uani 1 1 d . . . . .
O53 O -0.1167(3) 0.6240(3) 0.8159(3) 0.068(2) Uani 1 1 d . . . . .
O54 O -0.0602(3) 0.5962(3) 0.7311(3) 0.071(2) Uani 1 1 d . . . . .
O55 O 0.0455(3) 0.7915(3) 0.9328(3) 0.066(2) Uani 1 1 d . . . . .
O56 O 0.0339(3) 0.8641(3) 0.8826(3) 0.068(2) Uani 1 1 d . . . . .
O57 O 0.1333(4) 0.8115(3) 0.8862(3) 0.074(2) Uani 1 1 d . . . . .
O58 O -0.0382(4) 0.8885(3) 0.9732(3) 0.083(3) Uani 1 1 d . . . . .
O59 O -0.1224(4) 0.9475(4) 0.9395(4) 0.099(3) Uani 1 1 d . . . . .
O60 O 0.0051(4) 0.7986(4) 1.0225(3) 0.088(3) Uani 1 1 d . . . . .
O61 O -0.0195(4) 0.9594(3) 0.9013(3) 0.086(3) Uani 1 1 d . . . . .
O62 O 0.0594(4) 0.9839(4) 0.8273(4) 0.102(3) Uani 1 1 d . . . . .
O63 O -0.0660(3) 0.8412(4) 0.9265(3) 0.074(2) Uani 1 1 d . . . . .
O64 O 0.1042(4) 0.9203(3) 0.8893(3) 0.091(3) Uani 1 1 d . . . . .
O65 O -0.1050(4) 0.8333(4) 1.0212(3) 0.106(4) Uani 1 1 d . . . . .
O66 O 0.1181(4) 0.8031(4) 0.9814(3) 0.090(3) Uani 1 1 d . . . . .
O67 O 0.2007(4) 0.8398(4) 0.9091(4) 0.093(3) Uani 1 1 d . . . . .
O68 O 0.2343(4) 0.7518(4) 0.9537(4) 0.109(4) Uani 1 1 d . . . . .
O69 O 0.2177(4) 0.8978(4) 0.8353(4) 0.105(3) Uani 1 1 d . . . . .
O70 O 0.1539(4) 0.7209(3) 0.9345(3) 0.079(3) Uani 1 1 d . . . . .
O71 O 0.1024(4) 0.7227(4) 1.0297(3) 0.102(3) Uani 1 1 d . . . . .
O72 O 0.1293(4) 0.8798(3) 0.8134(3) 0.076(2) Uani 1 1 d . . . . .
O73 O 0.2598(4) 0.9310(4) 0.2115(3) 0.095(3) Uani 1 1 d . . . . .
O74 O 0.2169(4) 0.8775(4) 0.2498(3) 0.088(3) Uani 1 1 d . . . . .
O75 O 0.3479(4) 1.0136(4) 0.2807(3) 0.093(3) Uani 1 1 d . . . . .
O76 O 0.3588(4) 0.9946(4) 0.3514(3) 0.095(3) Uani 1 1 d . . . . .
O77 O -0.0917(4) 0.7693(4) 0.7038(3) 0.080(3) Uani 1 1 d . . . . .
O78 O -0.1365(4) 0.7936(3) 0.7796(3) 0.071(2) Uani 1 1 d . . . . .
O79 O 0.0168(4) 0.9168(4) 0.8056(3) 0.085(3) Uani 1 1 d . . . . .
O80 O -0.0615(4) 0.9011(3) 0.8512(3) 0.076(3) Uani 1 1 d . . . . .
O81 O 0.5731(4) 0.5358(4) 0.2098(3) 0.078(3) Uani 1 1 d . . . . .
O82 O 0.5682(5) 0.5283(6) 0.1394(4) 0.136(4) Uani 1 1 d . U . . .
O83 O 0.3843(4) 0.6447(4) 0.1196(3) 0.085(3) Uani 1 1 d . . . . .
O84 O 0.3041(4) 0.6725(4) 0.1828(3) 0.092(3) Uani 1 1 d . . . . .
O85 O 0.2166(4) 0.4473(3) 0.7363(3) 0.076(2) Uani 1 1 d . . . . .
O86 O 0.2912(4) 0.4607(3) 0.6864(3) 0.074(2) Uani 1 1 d . . . . .
O87 O 0.0260(4) 0.5577(4) 0.6447(3) 0.083(3) Uani 1 1 d . . . . .
O88 O 0.0307(4) 0.5029(4) 0.7001(3) 0.085(3) Uani 1 1 d . . . . .
O89 O 0.5751(4) 0.8992(4) 0.3656(3) 0.087(3) Uani 1 1 d . . . . .
O90 O 0.6508(4) 0.8704(3) 0.3016(3) 0.080(3) Uani 1 1 d . . . . .
O91 O 0.7313(5) 0.6835(4) 0.2554(5) 0.132(4) Uani 1 1 d . U . . .
O92 O 0.6747(4) 0.6386(4) 0.2852(3) 0.083(3) Uani 1 1 d . . . . .
O93 O 0.3658(4) 0.5340(3) 0.7363(3) 0.085(3) Uani 1 1 d . . . . .
O94 O 0.3259(4) 0.5584(3) 0.8099(3) 0.076(3) Uani 1 1 d . . . . .
O95 O 0.2339(4) 0.7990(3) 0.8140(3) 0.079(3) Uani 1 1 d . . . . .
O96 O 0.2435(4) 0.7387(3) 0.8637(3) 0.082(3) Uani 1 1 d . . . . .
O97 O 0.4463(4) 0.8637(4) 0.0552(3) 0.083(3) Uani 1 1 d . . . . .
O98 O 0.4845(4) 0.7800(4) 0.0335(3) 0.079(3) Uani 1 1 d . . . . .
O99 O 0.5398(4) 0.9451(3) 0.1238(3) 0.075(2) Uani 1 1 d . . . . .
O100 O 0.6238(4) 0.9010(3) 0.1321(3) 0.080(3) Uani 1 1 d . . . . .
O101 O 1.0864(4) 0.4337(4) 0.1151(3) 0.089(3) Uani 1 1 d . . . . .
O102 O 1.1339(4) 0.3510(4) 0.0922(3) 0.083(3) Uani 1 1 d . . . . .
O103 O 0.9501(4) 0.3009(3) 0.0263(3) 0.082(3) Uani 1 1 d . . . . .
O104 O 1.0362(4) 0.2562(4) 0.0321(3) 0.085(3) Uani 1 1 d . . . . .
O105 O 0.6374(4) 0.5818(3) 0.2378(3) 0.076(3) Uani 1 1 d . . . . .
O106 O 0.7243(3) 0.5060(3) 0.2200(3) 0.067(2) Uani 1 1 d . . . . .
O107 O 0.6797(4) 0.5309(4) 0.1475(3) 0.083(3) Uani 1 1 d . . . . .
O108 O 0.7428(4) 0.5971(4) 0.1957(3) 0.084(3) Uani 1 1 d . . . . .
P1 P 0.33959(16) 0.79730(17) 0.13215(12) 0.0758(11) Uani 1 1 d . . . . .
P2 P 0.52081(16) 0.95072(13) 0.26064(13) 0.0711(10) Uani 1 1 d . . . . .
P3 P -0.08051(14) 0.63716(15) 0.77047(12) 0.0682(10) Uani 1 1 d . . . . .
P4 P 0.07340(15) 0.81145(14) 0.88905(11) 0.0657(9) Uani 1 1 d . . . . .
V1 V 0.36074(12) 0.68961(12) 0.06923(8) 0.0868(8) Uani 1 1 d . . . . .
V2 V 0.41907(11) 0.76500(11) 0.01875(8) 0.0874(8) Uani 1 1 d . . . . .
V3 V 0.36341(10) 0.88764(11) 0.05638(9) 0.0909(9) Uani 1 1 d . . . . .
V4 V 0.25857(11) 0.92578(11) 0.14555(9) 0.0918(8) Uani 1 1 d . . . . .
V5 V 0.19733(11) 0.84615(12) 0.20086(9) 0.0911(8) Uani 1 1 d . . . . .
V6 V 0.24620(11) 0.73187(12) 0.16287(9) 0.0901(8) Uani 1 1 d . . . . .
V7 V 0.63686(10) 0.95233(10) 0.17072(9) 0.0810(7) Uani 1 1 d . . . . .
V8 V 0.65187(11) 0.93539(9) 0.26758(9) 0.0809(7) Uani 1 1 d . . . . .
V9 V 0.53709(12) 0.97620(10) 0.36177(9) 0.0867(8) Uani 1 1 d . . . . .
V10 V 0.41603(12) 1.02919(10) 0.35326(9) 0.0910(8) Uani 1 1 d . . . . .
V11 V 0.40264(11) 1.05003(9) 0.25052(9) 0.0878(8) Uani 1 1 d . . . . .
V12 V 0.50859(11) 1.01311(9) 0.16275(9) 0.0823(8) Uani 1 1 d . . . . .
V13 V -0.12283(10) 0.71561(10) 0.68921(8) 0.0786(7) Uani 1 1 d . . . . .
V14 V -0.19137(10) 0.75208(10) 0.79938(8) 0.0788(7) Uani 1 1 d . . . . .
V15 V -0.19163(10) 0.67184(11) 0.87170(8) 0.0841(8) Uani 1 1 d . . . . .
V16 V -0.12075(12) 0.54922(11) 0.83889(9) 0.0931(8) Uani 1 1 d . . . . .
V17 V -0.05546(12) 0.51433(11) 0.73514(9) 0.0897(8) Uani 1 1 d . . . . .
V18 V -0.05899(11) 0.60041(11) 0.65794(8) 0.0818(7) Uani 1 1 d . . . . .
V19 V 0.05555(11) 0.93098(10) 0.84976(9) 0.0833(7) Uani 1 1 d . . . . .
V20 V 0.17668(11) 0.86542(9) 0.85478(9) 0.0814(7) Uani 1 1 d . . . . .
V21 V 0.18871(10) 0.77410(10) 0.92737(9) 0.0851(8) Uani 1 1 d . . . . .
V22 V 0.08316(10) 0.75097(11) 0.98743(8) 0.0850(8) Uani 1 1 d . . . . .
V23 V -0.04421(10) 0.81919(10) 0.98190(8) 0.0805(8) Uani 1 1 d . . . . .
V24 V -0.05789(10) 0.90828(9) 0.91678(8) 0.0781(7) Uani 1 1 d . . . . .
V25 V 0.71276(10) 0.57615(9) 0.24145(7) 0.0717(7) Uani 1 1 d . . . . .
V26 V 0.65673(10) 0.51902(9) 0.19910(7) 0.0717(7) 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
C1 O1 1.50(2) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 H1C 0.9700 . ?
C2 O6 1.43(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9701 . ?
C2 H2C 0.9700 . ?
C3 O2 1.50(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 O3 1.43(2) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 O4 1.50(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 O5 1.43(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 H6C 0.9700 . ?
C7 O8 1.41(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7C 0.9701 . ?
C8 O9 1.404(17) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 H8C 0.9700 . ?
C9 O7 1.15(5) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 O30 1.40(2) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 O25 1.420(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 O26 1.36(2) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 O27 1.40(2) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 O28 1.36(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9701 . ?
C14 H14C 0.9700 . ?
C15 O29 1.45(2) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 O32 1.38(2) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 O31 1.407(16) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 O33 1.38(2) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 O43 1.41(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 O41 1.48(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 O45 1.33(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9699 . ?
C22 O48 1.41(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 O51 1.452(19) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 O38 1.414(17) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9699 . ?
C24 H24C 0.9700 . ?
C25 O50 1.408(18) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 H25C 0.9700 . ?
C26 O46 1.359(18) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 O40 1.33(2) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C28 O60 1.413(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C28 H28C 0.9700 . ?
C29 O58 1.45(2) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 H29C 0.9700 . ?
C30 O61 1.463(17) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 O64 1.339(18) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 O67 1.43(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 O66 1.425(19) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 O72 1.371(18) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C34 H34C 0.9700 . ?
C35 O70 1.36(2) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 O63 1.39(2) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C37 O74 1.278(16) . ?
C37 O73 1.301(17) . ?
C37 C38 1.447(19) . ?
C38 C39 1.323(17) . ?
C38 C43 1.434(18) . ?
C39 C40 1.354(18) . ?
C39 H39 0.9400 . ?
C40 C41 1.431(19) . ?
C40 C44 1.46(2) . ?
C41 C42 1.390(19) . ?
C41 H41 0.9400 . ?
C42 C43 1.382(19) . ?
C42 C45 1.568(18) . ?
C43 H43 0.9400 . ?
C44 O76 1.286(18) . ?
C44 O75 1.298(18) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C46 H46 0.9400 . ?
C47 C48 1.3900 . ?
C47 H47 0.9400 . ?
C48 C49 1.3900 . ?
C48 C51 1.538(14) . ?
C49 C50 1.3900 . ?
C49 H49 0.9400 . ?
C50 H50 0.9400 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C52 C53 1.3900 . ?
C52 H52 0.9400 . ?
C53 C54 1.3900 . ?
C53 H53 0.9400 . ?
C54 C55 1.3900 . ?
C54 C57 1.527(16) . ?
C55 C56 1.3900 . ?
C55 H55 0.9400 . ?
C56 H56 0.9400 . ?
C57 C58 1.400(18) . ?
C57 C62 1.402(18) . ?
C58 C59 1.394(18) . ?
C58 H58 0.9400 . ?
C59 C60 1.342(17) . ?
C59 C63 1.53(2) . ?
C60 C61 1.420(17) . ?
C60 H60 0.9400 . ?
C61 C62 1.378(17) . ?
C61 C64 1.512(18) . ?
C62 H62 0.9400 . ?
C63 O79 1.258(17) . ?
C63 O80 1.260(17) . ?
C64 O77 1.222(15) . ?
C64 O78 1.272(15) . ?
C65 O89 1.246(16) . ?
C65 O90 1.258(16) . ?
C65 C66 1.502(19) . ?
C66 C67 1.371(17) . ?
C66 C71 1.389(17) . ?
C67 C68 1.388(17) . ?
C67 H67 0.9400 . ?
C68 C69 1.403(18) . ?
C68 C72 1.49(2) . ?
C69 C70 1.361(18) . ?
C69 H69 0.9400 . ?
C70 C71 1.422(18) . ?
C70 C73 1.471(19) . ?
C71 H71 0.9400 . ?
C72 O92 1.247(17) . ?
C72 O91 1.253(18) . ?
C73 C78 1.37(2) . ?
C73 C74 1.37(2) . ?
C74 C75 1.38(2) . ?
C74 H74 0.9400 . ?
C75 C76 1.37(2) . ?
C75 H75 0.9400 . ?
C76 C77 1.37(2) . ?
C76 C79 1.54(2) . ?
C77 C78 1.42(2) . ?
C77 H77 0.9400 . ?
C78 H78 0.9400 . ?
C79 C84 1.36(2) . ?
C79 C80 1.41(2) . ?
C80 C81 1.38(2) . ?
C80 H80 0.9400 . ?
C81 C82 1.385(19) . ?
C81 H81 0.9400 . ?
C82 C83 1.36(2) . ?
C82 C85 1.464(19) . ?
C83 C84 1.42(2) . ?
C83 H83 0.9400 . ?
C84 H84 0.9400 . ?
C85 C90 1.387(18) . ?
C85 C86 1.410(18) . ?
C86 C87 1.386(18) . ?
C86 H86 0.9400 . ?
C87 C88 1.361(17) . ?
C87 C92 1.500(19) . ?
C88 C89 1.412(17) . ?
C88 H88 0.9400 . ?
C89 C90 1.401(18) . ?
C89 C91 1.471(18) . ?
C90 H90 0.9400 . ?
C91 O96 1.244(15) . ?
C91 O95 1.253(15) . ?
C92 O94 1.238(15) . ?
C92 O93 1.257(15) . ?
C92 V26 2.578(14) 2_666 ?
C93 O82 1.259(18) . ?
C93 O81 1.268(18) . ?
C93 C99 1.45(2) . ?
C94 C95 1.374(18) . ?
C94 C99 1.420(18) . ?
C94 H94 0.9400 . ?
C95 C96 1.428(18) . ?
C95 C100 1.489(19) . ?
C96 C97 1.437(18) . ?
C96 H96 0.9400 . ?
C97 C98 1.365(17) . ?
C97 C101 1.475(15) . ?
C98 C99 1.409(17) . ?
C98 H98 0.9400 . ?
C100 O84 1.248(16) . ?
C100 O83 1.289(16) . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C102 H102 0.9400 . ?
C103 C104 1.3900 . ?
C103 H103 0.9400 . ?
C104 C105 1.3900 . ?
C104 C107 1.527(17) . ?
C105 C106 1.3900 . ?
C105 H105 0.9400 . ?
C106 H106 0.9400 . ?
C107 C112 1.34(2) . ?
C107 C108 1.38(2) . ?
C108 C109 1.42(3) . ?
C108 H108 0.9400 . ?
C109 C110 1.37(2) . ?
C109 H109 0.9400 . ?
C110 C111 1.31(2) . ?
C110 C113 1.458(18) . ?
C111 C112 1.43(2) . ?
C111 H111 0.9400 . ?
C112 H112 0.9400 . ?
C113 C114 1.368(17) . ?
C113 C118 1.397(18) . ?
C114 C115 1.399(17) . ?
C114 H114 0.9400 . ?
C115 C116 1.376(17) . ?
C115 C119 1.511(19) . ?
C116 C117 1.381(17) . ?
C116 H116 0.9400 . ?
C117 C118 1.420(17) . ?
C117 C120 1.507(18) . ?
C118 H118 0.9400 . ?
C119 O88 1.235(16) . ?
C119 O87 1.268(17) . ?
C120 O86 1.247(14) . ?
C120 O85 1.277(15) . ?
C120 V25 2.548(13) 2_666 ?
C121 O99 1.260(16) . ?
C121 O100 1.277(16) . ?
C121 C123 1.447(18) . ?
C122 C127 1.334(16) . ?
C122 C123 1.396(18) . ?
C122 H122 0.9400 . ?
C123 C124 1.425(18) . ?
C124 C125 1.345(17) . ?
C124 H124 0.9400 . ?
C125 C126 1.426(18) . ?
C125 C129 1.479(17) . ?
C126 C127 1.396(17) . ?
C126 H126 0.9400 . ?
C127 C128 1.497(19) . ?
C128 O97 1.232(17) . ?
C128 O98 1.276(16) . ?
C129 C130 1.341(18) . ?
C129 C134 1.365(18) . ?
C130 C131 1.40(2) . ?
C130 H130 0.9400 . ?
C131 C132 1.375(18) . ?
C131 H131 0.9400 . ?
C132 C133 1.39(2) . ?
C132 C135 1.520(18) . ?
C133 C134 1.41(2) . ?
C133 H133 0.9400 . ?
C134 H134 0.9400 . ?
C135 C140 1.360(19) . ?
C135 C136 1.409(18) . ?
C136 C137 1.377(19) . ?
C136 H136 0.9400 . ?
C137 C138 1.369(18) . ?
C137 H137 0.9400 . ?
C138 C139 1.369(19) . ?
C138 C141 1.536(18) . ?
C139 C140 1.369(19) . ?
C139 H139 0.9400 . ?
C140 H140 0.9400 . ?
C141 C142 1.346(17) . ?
C141 C146 1.346(17) . ?
C142 C143 1.435(18) . ?
C142 H142 0.9400 . ?
C143 C144 1.362(18) . ?
C143 C147 1.467(19) . ?
C144 C145 1.349(17) . ?
C144 H144 0.9400 . ?
C145 C146 1.401(18) . ?
C145 C148 1.49(2) . ?
C146 H146 0.9400 . ?
C147 O103 1.241(16) . ?
C147 O104 1.280(17) . ?
C148 O101 1.249(17) . ?
C148 O102 1.277(17) . ?
C149 O105 1.472(14) . ?
C149 H14D 0.9700 . ?
C149 H14E 0.9700 . ?
C149 H14F 0.9700 . ?
C150 O106 1.394(14) . ?
C150 H15D 0.9700 . ?
C150 H15E 0.9700 . ?
C150 H15F 0.9700 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 P1 1.801(10) . ?
C152 C153 1.3900 . ?
C152 H152 0.9400 . ?
C153 C154 1.3900 . ?
C153 H153 0.9400 . ?
C154 C155 1.3900 . ?
C154 H154 0.9400 . ?
C155 C156 1.3900 . ?
C155 H155 0.9400 . ?
C156 H156 0.9400 . ?
C157 C158 1.3900 . ?
C157 C162 1.3900 . ?
C157 P2 1.805(9) . ?
C158 C159 1.3900 . ?
C158 H158 0.9400 . ?
C159 C160 1.3900 . ?
C159 H159 0.9400 . ?
C160 C161 1.3900 . ?
C160 H160 0.9400 . ?
C161 C162 1.3900 . ?
C161 H161 0.9400 . ?
C162 H162 0.9400 . ?
C163 C164 1.3900 . ?
C163 C168 1.3900 . ?
C163 P3 1.776(9) . ?
C164 C165 1.3900 . ?
C164 H164 0.9400 . ?
C165 C166 1.3900 . ?
C165 H165 0.9400 . ?
C166 C167 1.3900 . ?
C166 H166 0.9400 . ?
C167 C168 1.3900 . ?
C167 H167 0.9400 . ?
C168 H168 0.9400 . ?
C169 C170 1.3900 . ?
C169 C174 1.3900 . ?
C169 P4 1.819(9) . ?
C170 C171 1.3900 . ?
C170 H170 0.9400 . ?
C171 C172 1.3900 . ?
C171 H171 0.9400 . ?
C172 C173 1.3900 . ?
C172 H172 0.9400 . ?
C173 C174 1.3900 . ?
C173 H173 0.9400 . ?
C174 H174 0.9400 . ?
N1S C3S 1.48(3) . ?
N1S C1S 1.51(2) . ?
N1S C4S 1.51(2) . ?
N1S C2S 1.54(3) . ?
C1S H1S1 0.9700 . ?
C1S H1S2 0.9700 . ?
C1S H1S3 0.9700 . ?
C2S H2S1 0.9700 . ?
C2S H2S2 0.9700 . ?
C2S H2S3 0.9700 . ?
C3S H3S1 0.9701 . ?
C3S H3S2 0.9700 . ?
C3S H3S3 0.9700 . ?
C4S H4S1 0.9700 . ?
C4S H4S2 0.9700 . ?
C4S H4S3 0.9700 . ?
N2S C7S 1.383(18) . ?
N2S C6S 1.44(3) . ?
N2S C5S 1.47(3) . ?
C5S H5S1 0.9700 . ?
C5S H5S2 0.9700 . ?
C5S H5S3 0.9700 . ?
C6S H6S1 0.9700 . ?
C6S H6S2 0.9699 . ?
C6S H6S3 0.9700 . ?
C7S O1S 1.239(18) . ?
C7S H7S 0.9400 . ?
O1 V6 1.979(11) . ?
O1 V1 1.987(11) . ?
O2 V5 1.942(11) . ?
O2 V6 1.974(10) . ?
O3 V5 1.987(10) . ?
O3 V4 1.988(10) . ?
O4 V4 1.964(11) . ?
O4 V3 1.969(10) . ?
O5 V3 1.986(11) . ?
O5 V2 2.004(10) . ?
O6 V1 1.956(10) . ?
O6 V2 1.980(10) . ?
O7 V3 1.966(11) . ?
O7 V4 1.970(10) . ?
O7 H9C 1.2595 . ?
O8 V6 1.962(10) . ?
O8 V5 1.999(10) . ?
O9 V1 1.984(9) . ?
O9 V2 1.987(9) . ?
O10 V1 1.565(11) . ?
O11 V2 1.601(10) . ?
O12 V3 1.588(9) . ?
O13 V4 1.626(11) . ?
O14 V5 1.598(10) . ?
O15 V6 1.615(11) . ?
O16 P1 1.531(9) . ?
O16 V2 2.190(10) . ?
O16 V3 2.239(9) . ?
O17 P1 1.502(10) . ?
O17 V1 2.227(10) . ?
O17 V6 2.256(9) . ?
O18 P1 1.533(10) . ?
O18 V5 2.242(9) . ?
O18 V4 2.246(10) . ?
O19 V7 1.585(9) . ?
O20 V8 1.596(10) . ?
O21 V9 1.604(10) . ?
O22 V10 1.576(11) . ?
O23 V11 1.620(10) . ?
O24 V12 1.610(9) . ?
O25 V12 1.965(9) . ?
O25 V7 2.005(9) . ?
O26 V7 1.967(10) . ?
O26 V8 1.975(9) . ?
O27 V9 1.989(10) . ?
O27 V8 2.030(10) . ?
O28 V10 1.965(10) . ?
O28 V9 1.967(10) . ?
O29 V11 1.954(11) . ?
O29 V10 1.991(9) . ?
O30 V12 1.990(11) . ?
O30 V11 1.996(10) . ?
O31 V7 1.961(8) . ?
O31 V8 1.984(9) . ?
O32 V9 1.949(10) . ?
O32 V10 1.983(9) . ?
O33 V11 1.975(10) . ?
O33 V12 1.995(10) . ?
O34 P2 1.534(9) . ?
O34 V7 2.223(8) . ?
O34 V12 2.231(8) . ?
O35 P2 1.511(9) . ?
O35 V9 2.202(9) . ?
O35 V8 2.214(9) . ?
O36 P2 1.526(10) . ?
O36 V10 2.230(9) . ?
O36 V11 2.267(9) . ?
O37 V13 1.595(9) . ?
O38 V13 1.985(10) . ?
O38 V14 1.991(9) . ?
O39 V14 1.606(9) . ?
O40 V15 1.953(9) . ?
O40 V14 1.969(9) . ?
O41 V14 1.954(11) . ?
O41 V15 1.976(10) . ?
O42 V15 1.606(9) . ?
O43 V15 1.983(11) . ?
O43 V16 1.994(11) . ?
O44 V16 1.569(11) . ?
O45 V17 1.959(11) . ?
O45 V16 1.970(11) . ?
O46 V17 1.982(10) . ?
O46 V16 1.985(9) . ?
O47 V17 1.600(11) . ?
O48 V17 1.974(10) . ?
O48 V18 2.001(10) . ?
O49 V18 1.612(9) . ?
O50 V18 1.967(9) . ?
O50 V13 1.985(9) . ?
O51 V18 1.953(10) . ?
O51 V13 1.980(10) . ?
O52 P3 1.537(9) . ?
O52 V14 2.226(8) . ?
O52 V13 2.233(8) . ?
O53 P3 1.530(8) . ?
O53 V15 2.187(8) . ?
O53 V16 2.199(8) . ?
O54 P3 1.522(9) . ?
O54 V18 2.232(8) . ?
O54 V17 2.239(9) . ?
O55 P4 1.499(9) . ?
O55 V23 2.232(7) . ?
O55 V22 2.276(8) . ?
O56 P4 1.522(8) . ?
O56 V24 2.203(8) . ?
O56 V19 2.242(9) . ?
O57 P4 1.549(9) . ?
O57 V21 2.192(8) . ?
O57 V20 2.204(10) . ?
O58 V24 1.962(9) . ?
O58 V23 1.991(10) . ?
O59 V24 1.604(10) . ?
O60 V22 1.984(8) . ?
O60 V23 2.003(8) . ?
O61 V24 1.976(10) . ?
O61 V19 2.011(10) . ?
O62 V19 1.623(10) . ?
O63 V24 1.953(10) . ?
O63 V23 1.970(8) . ?
O64 V19 1.969(9) . ?
O64 V20 1.975(9) . ?
O65 V23 1.592(9) . ?
O66 V22 1.943(11) . ?
O66 V21 1.986(10) . ?
O67 V20 1.983(10) . ?
O67 V21 1.991(11) . ?
O68 V21 1.590(9) . ?
O69 V20 1.598(10) . ?
O70 V21 1.967(10) . ?
O70 V22 1.974(8) . ?
O71 V22 1.616(9) . ?
O72 V19 1.965(9) . ?
O72 V20 1.983(9) . ?
O73 V4 2.043(10) . ?
O74 V5 2.042(11) . ?
O75 V11 2.013(10) . ?
O76 V10 2.063(11) . ?
O77 V13 2.057(10) . ?
O78 V14 2.080(9) . ?
O79 V19 2.054(10) . ?
O80 V24 2.062(9) . ?
O81 V26 1.998(9) . ?
O83 V1 2.060(9) . ?
O84 V6 2.044(10) . ?
O85 V25 2.065(9) 2_666 ?
O86 V25 2.389(7) 2_666 ?
O87 V18 2.044(10) . ?
O88 V17 2.088(10) . ?
O89 V9 2.042(10) . ?
O90 V8 2.057(9) . ?
O92 V25 1.986(10) . ?
O93 V26 2.466(8) 2_666 ?
O94 V26 2.051(9) 2_666 ?
O95 V20 2.073(9) . ?
O96 V21 2.057(9) . ?
O97 V3 2.032(8) . ?
O98 V2 2.085(10) . ?
O99 V12 2.039(10) . ?
O100 V7 2.072(10) . ?
O101 V16 2.045(11) 2_666 ?
O102 V15 2.064(9) 2_666 ?
O103 V22 2.047(11) 2_666 ?
O104 V23 2.082(10) 2_666 ?
O105 V26 1.968(9) . ?
O105 V25 1.971(9) . ?
O106 V25 1.974(8) . ?
O106 V26 1.987(9) . ?
O107 V26 1.569(8) . ?
O108 V25 1.576(8) . ?
V1 V2 3.102(4) . ?
V3 V4 3.097(4) . ?
V5 V6 3.102(4) . ?
V7 V8 3.113(4) . ?
V9 V10 3.097(4) . ?
V11 V12 3.083(4) . ?
V13 V18 3.081(4) . ?
V14 V15 3.085(3) . ?
V16 V17 3.100(4) . ?
V19 V20 3.119(3) . ?
V21 V22 3.065(4) . ?
V23 V24 3.116(4) . ?
V25 V26 3.063(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 H1A 108.6 . . ?
O1 C1 H1B 113.0 . . ?
H1A C1 H1B 109.5 . . ?
O1 C1 H1C 106.7 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O6 C2 H2A 111.8 . . ?
O6 C2 H2B 109.3 . . ?
H2A C2 H2B 109.5 . . ?
O6 C2 H2C 107.3 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O2 C3 H3A 108.2 . . ?
O2 C3 H3B 115.4 . . ?
H3A C3 H3B 109.5 . . ?
O2 C3 H3C 104.6 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O3 C4 H4A 108.8 . . ?
O3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O3 C4 H4C 110.2 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O4 C5 H5A 105.8 . . ?
O4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.5 . . ?
O4 C5 H5C 111.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O5 C6 H6A 105.7 . . ?
O5 C6 H6B 109.7 . . ?
H6A C6 H6B 109.5 . . ?
O5 C6 H6C 112.9 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O8 C7 H7A 106.8 . . ?
O8 C7 H7B 107.7 . . ?
H7A C7 H7B 109.5 . . ?
O8 C7 H7C 113.8 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O9 C8 H8A 110.4 . . ?
O9 C8 H8B 108.4 . . ?
H8A C8 H8B 109.5 . . ?
O9 C8 H8C 109.6 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O7 C9 H9A 104.5 . . ?
O7 C9 H9B 142.5 . . ?
H9A C9 H9B 109.5 . . ?
O7 C9 H9C 72.3 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O30 C10 H10A 111.5 . . ?
O30 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
O30 C10 H10C 107.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O25 C11 H11A 107.6 . . ?
O25 C11 H11B 111.3 . . ?
H11A C11 H11B 109.5 . . ?
O25 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O26 C12 H12A 108.4 . . ?
O26 C12 H12B 110.4 . . ?
H12A C12 H12B 109.5 . . ?
O26 C12 H12C 109.6 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O27 C13 H13A 112.3 . . ?
O27 C13 H13B 107.4 . . ?
H13A C13 H13B 109.5 . . ?
O27 C13 H13C 108.6 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O28 C14 H14A 106.7 . . ?
O28 C14 H14B 110.1 . . ?
H14A C14 H14B 109.5 . . ?
O28 C14 H14C 111.6 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O29 C15 H15A 111.8 . . ?
O29 C15 H15B 108.4 . . ?
H15A C15 H15B 109.5 . . ?
O29 C15 H15C 108.2 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O32 C16 H16A 110.4 . . ?
O32 C16 H16B 108.7 . . ?
H16A C16 H16B 109.5 . . ?
O32 C16 H16C 109.3 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O31 C17 H17A 110.4 . . ?
O31 C17 H17B 109.7 . . ?
H17A C17 H17B 109.5 . . ?
O31 C17 H17C 108.3 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O33 C18 H18A 110.7 . . ?
O33 C18 H18B 108.3 . . ?
H18A C18 H18B 109.5 . . ?
O33 C18 H18C 109.3 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O43 C19 H19A 108.8 . . ?
O43 C19 H19B 109.4 . . ?
H19A C19 H19B 109.5 . . ?
O43 C19 H19C 110.3 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O41 C20 H20A 108.2 . . ?
O41 C20 H20B 108.9 . . ?
H20A C20 H20B 109.5 . . ?
O41 C20 H20C 111.2 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O45 C21 H21A 108.7 . . ?
O45 C21 H21B 111.8 . . ?
H21A C21 H21B 109.5 . . ?
O45 C21 H21C 107.9 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O48 C22 H22A 115.5 . . ?
O48 C22 H22B 107.1 . . ?
H22A C22 H22B 109.5 . . ?
O48 C22 H22C 105.7 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O51 C23 H23A 106.5 . . ?
O51 C23 H23B 111.9 . . ?
H23A C23 H23B 109.5 . . ?
O51 C23 H23C 109.9 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O38 C24 H24A 111.6 . . ?
O38 C24 H24B 107.7 . . ?
H24A C24 H24B 109.5 . . ?
O38 C24 H24C 109.1 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O50 C25 H25A 107.2 . . ?
O50 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O50 C25 H25C 111.7 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O46 C26 H26A 108.9 . . ?
O46 C26 H26B 107.6 . . ?
H26A C26 H26B 109.5 . . ?
O46 C26 H26C 111.8 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O40 C27 H27A 108.7 . . ?
O40 C27 H27B 107.7 . . ?
H27A C27 H27B 109.5 . . ?
O40 C27 H27C 112.0 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O60 C28 H28A 106.8 . . ?
O60 C28 H28B 108.5 . . ?
H28A C28 H28B 109.5 . . ?
O60 C28 H28C 113.0 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O58 C29 H29A 108.4 . . ?
O58 C29 H29B 108.6 . . ?
H29A C29 H29B 109.5 . . ?
O58 C29 H29C 111.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O61 C30 H30A 108.9 . . ?
O61 C30 H30B 110.2 . . ?
H30A C30 H30B 109.5 . . ?
O61 C30 H30C 109.3 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O64 C31 H31A 109.3 . . ?
O64 C31 H31B 108.0 . . ?
H31A C31 H31B 109.5 . . ?
O64 C31 H31C 111.1 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O67 C32 H32A 108.2 . . ?
O67 C32 H32B 111.9 . . ?
H32A C32 H32B 109.5 . . ?
O67 C32 H32C 108.3 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O66 C33 H33A 109.6 . . ?
O66 C33 H33B 107.6 . . ?
H33A C33 H33B 109.5 . . ?
O66 C33 H33C 111.1 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O72 C34 H34A 109.5 . . ?
O72 C34 H34B 109.4 . . ?
H34A C34 H34B 109.5 . . ?
O72 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O70 C35 H35A 103.1 . . ?
O70 C35 H35B 109.6 . . ?
H35A C35 H35B 109.5 . . ?
O70 C35 H35C 115.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O63 C36 H36A 110.4 . . ?
O63 C36 H36B 106.7 . . ?
H36A C36 H36B 109.5 . . ?
O63 C36 H36C 111.2 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O74 C37 O73 121.3(14) . . ?
O74 C37 C38 122.0(14) . . ?
O73 C37 C38 116.7(14) . . ?
C39 C38 C43 119.4(13) . . ?
C39 C38 C37 122.9(14) . . ?
C43 C38 C37 117.7(13) . . ?
C38 C39 C40 125.4(14) . . ?
C38 C39 H39 117.3 . . ?
C40 C39 H39 117.3 . . ?
C39 C40 C41 117.8(14) . . ?
C39 C40 C44 122.5(14) . . ?
C41 C40 C44 119.6(14) . . ?
C42 C41 C40 117.2(14) . . ?
C42 C41 H41 121.4 . . ?
C40 C41 H41 121.4 . . ?
C43 C42 C41 123.7(14) . . ?
C43 C42 C45 116.7(14) . . ?
C41 C42 C45 119.5(14) . . ?
C42 C43 C38 116.4(14) . . ?
C42 C43 H43 121.8 . . ?
C38 C43 H43 121.8 . . ?
O76 C44 O75 124.8(15) . . ?
O76 C44 C40 120.9(15) . . ?
O75 C44 C40 113.9(15) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 C42 119.6(13) . . ?
C50 C45 C42 120.1(13) . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C51 122.6(14) . . ?
C49 C48 C51 117.3(14) . . ?
C50 C49 C48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C49 C50 C45 120.0 . . ?
C49 C50 H50 120.0 . . ?
C45 C50 H50 120.0 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 C48 118.0(13) . . ?
C56 C51 C48 122.0(13) . . ?
C51 C52 C53 120.0 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.0 . . ?
C53 C54 C57 121.2(11) . . ?
C55 C54 C57 118.8(11) . . ?
C54 C55 C56 120.0 . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
C58 C57 C62 119.0(13) . . ?
C58 C57 C54 119.8(13) . . ?
C62 C57 C54 121.2(13) . . ?
C59 C58 C57 119.0(14) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C60 C59 C58 121.7(13) . . ?
C60 C59 C63 120.7(13) . . ?
C58 C59 C63 117.4(13) . . ?
C59 C60 C61 120.5(12) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C62 C61 C60 118.2(13) . . ?
C62 C61 C64 118.0(12) . . ?
C60 C61 C64 123.8(12) . . ?
C61 C62 C57 121.4(13) . . ?
C61 C62 H62 119.3 . . ?
C57 C62 H62 119.3 . . ?
O79 C63 O80 128.0(15) . . ?
O79 C63 C59 116.3(14) . . ?
O80 C63 C59 115.7(14) . . ?
O77 C64 O78 129.1(13) . . ?
O77 C64 C61 115.3(13) . . ?
O78 C64 C61 115.5(12) . . ?
O89 C65 O90 126.0(14) . . ?
O89 C65 C66 117.1(14) . . ?
O90 C65 C66 116.9(13) . . ?
C67 C66 C71 121.4(13) . . ?
C67 C66 C65 121.0(13) . . ?
C71 C66 C65 117.5(12) . . ?
C66 C67 C68 120.5(13) . . ?
C66 C67 H67 119.7 . . ?
C68 C67 H67 119.7 . . ?
C67 C68 C69 117.8(13) . . ?
C67 C68 C72 120.9(13) . . ?
C69 C68 C72 121.2(14) . . ?
C70 C69 C68 122.9(14) . . ?
C70 C69 H69 118.6 . . ?
C68 C69 H69 118.6 . . ?
C69 C70 C71 118.4(13) . . ?
C69 C70 C73 122.2(13) . . ?
C71 C70 C73 119.4(13) . . ?
C66 C71 C70 118.9(13) . . ?
C66 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
O92 C72 O91 125.7(15) . . ?
O92 C72 C68 117.9(15) . . ?
O91 C72 C68 116.1(15) . . ?
C78 C73 C74 117.8(17) . . ?
C78 C73 C70 118.7(15) . . ?
C74 C73 C70 123.4(15) . . ?
C73 C74 C75 122.5(18) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
C76 C75 C74 119.3(19) . . ?
C76 C75 H75 120.3 . . ?
C74 C75 H75 120.3 . . ?
C75 C76 C77 120.3(18) . . ?
C75 C76 C79 120.6(16) . . ?
C77 C76 C79 119.0(16) . . ?
C76 C77 C78 119.2(19) . . ?
C76 C77 H77 120.4 . . ?
C78 C77 H77 120.4 . . ?
C73 C78 C77 120.7(19) . . ?
C73 C78 H78 119.6 . . ?
C77 C78 H78 119.6 . . ?
C84 C79 C80 120.7(17) . . ?
C84 C79 C76 119.1(16) . . ?
C80 C79 C76 120.1(15) . . ?
C81 C80 C79 117.2(16) . . ?
C81 C80 H80 121.4 . . ?
C79 C80 H80 121.4 . . ?
C80 C81 C82 124.1(16) . . ?
C80 C81 H81 117.9 . . ?
C82 C81 H81 117.9 . . ?
C83 C82 C81 115.6(15) . . ?
C83 C82 C85 121.4(15) . . ?
C81 C82 C85 122.9(14) . . ?
C82 C83 C84 123.2(18) . . ?
C82 C83 H83 118.4 . . ?
C84 C83 H83 118.4 . . ?
C79 C84 C83 118.4(19) . . ?
C79 C84 H84 120.8 . . ?
C83 C84 H84 120.8 . . ?
C90 C85 C86 118.6(13) . . ?
C90 C85 C82 121.8(13) . . ?
C86 C85 C82 119.5(13) . . ?
C87 C86 C85 120.3(13) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C88 C87 C86 120.3(13) . . ?
C88 C87 C92 119.6(13) . . ?
C86 C87 C92 119.9(13) . . ?
C87 C88 C89 121.2(13) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C90 C89 C88 117.9(13) . . ?
C90 C89 C91 122.2(13) . . ?
C88 C89 C91 119.8(13) . . ?
C85 C90 C89 121.4(14) . . ?
C85 C90 H90 119.3 . . ?
C89 C90 H90 119.3 . . ?
O96 C91 O95 126.0(13) . . ?
O96 C91 C89 116.6(13) . . ?
O95 C91 C89 117.4(13) . . ?
O94 C92 O93 122.0(13) . . ?
O94 C92 C87 118.6(13) . . ?
O93 C92 C87 119.3(13) . . ?
O94 C92 V26 51.5(7) . 2_666 ?
O93 C92 V26 70.7(7) . 2_666 ?
C87 C92 V26 168.0(11) . 2_666 ?
O82 C93 O81 123.2(15) . . ?
O82 C93 C99 119.2(16) . . ?
O81 C93 C99 117.6(15) . . ?
C95 C94 C99 122.6(13) . . ?
C95 C94 H94 118.7 . . ?
C99 C94 H94 118.7 . . ?
C94 C95 C96 118.8(13) . . ?
C94 C95 C100 122.9(13) . . ?
C96 C95 C100 118.3(13) . . ?
C95 C96 C97 120.2(13) . . ?
C95 C96 H96 119.9 . . ?
C97 C96 H96 119.9 . . ?
C98 C97 C96 117.5(13) . . ?
C98 C97 C101 122.4(13) . . ?
C96 C97 C101 120.0(12) . . ?
C97 C98 C99 124.5(13) . . ?
C97 C98 H98 117.8 . . ?
C99 C98 H98 117.8 . . ?
C98 C99 C94 116.2(12) . . ?
C98 C99 C93 121.6(13) . . ?
C94 C99 C93 122.2(13) . . ?
O84 C100 O83 127.6(14) . . ?
O84 C100 C95 118.7(14) . . ?
O83 C100 C95 113.7(13) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C97 121.4(11) . . ?
C106 C101 C97 118.6(11) . . ?
C103 C102 C101 120.0 . . ?
C103 C102 H102 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C103 C104 120.0 . . ?
C102 C103 H103 120.0 . . ?
C104 C103 H103 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C107 117.8(12) . . ?
C103 C104 C107 122.1(12) . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C106 C105 H105 120.0 . . ?
C105 C106 C101 120.0 . . ?
C105 C106 H106 120.0 . . ?
C101 C106 H106 120.0 . . ?
C112 C107 C108 117.3(18) . . ?
C112 C107 C104 119.8(16) . . ?
C108 C107 C104 121.5(16) . . ?
C107 C108 C109 120(2) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 C108 123(2) . . ?
C110 C109 H109 118.7 . . ?
C108 C109 H109 118.7 . . ?
C111 C110 C109 113.9(17) . . ?
C111 C110 C113 124.1(15) . . ?
C109 C110 C113 121.8(15) . . ?
C110 C111 C112 126.2(19) . . ?
C110 C111 H111 116.9 . . ?
C112 C111 H111 116.9 . . ?
C107 C112 C111 118.6(18) . . ?
C107 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C114 C113 C118 117.1(13) . . ?
C114 C113 C110 121.2(13) . . ?
C118 C113 C110 121.6(13) . . ?
C113 C114 C115 122.8(13) . . ?
C113 C114 H114 118.6 . . ?
C115 C114 H114 118.6 . . ?
C116 C115 C114 120.0(12) . . ?
C116 C115 C119 120.8(12) . . ?
C114 C115 C119 119.2(12) . . ?
C115 C116 C117 119.0(13) . . ?
C115 C116 H116 120.5 . . ?
C117 C116 H116 120.5 . . ?
C116 C117 C118 120.3(12) . . ?
C116 C117 C120 121.6(12) . . ?
C118 C117 C120 118.2(12) . . ?
C113 C118 C117 120.7(13) . . ?
C113 C118 H118 119.6 . . ?
C117 C118 H118 119.6 . . ?
O88 C119 O87 127.1(14) . . ?
O88 C119 C115 118.0(14) . . ?
O87 C119 C115 114.8(14) . . ?
O86 C120 O85 122.0(12) . . ?
O86 C120 C117 120.7(12) . . ?
O85 C120 C117 117.4(12) . . ?
O86 C120 V25 68.4(7) . 2_666 ?
O85 C120 V25 53.6(6) . 2_666 ?
C117 C120 V25 170.9(10) . 2_666 ?
O99 C121 O100 121.3(13) . . ?
O99 C121 C123 119.4(14) . . ?
O100 C121 C123 119.3(14) . . ?
C127 C122 C123 122.1(13) . . ?
C127 C122 H122 119.0 . . ?
C123 C122 H122 119.0 . . ?
C122 C123 C124 117.0(13) . . ?
C122 C123 C121 121.6(13) . . ?
C124 C123 C121 121.4(13) . . ?
C125 C124 C123 121.6(14) . . ?
C125 C124 H124 119.2 . . ?
C123 C124 H124 119.2 . . ?
C124 C125 C126 119.9(13) . . ?
C124 C125 C129 120.3(13) . . ?
C126 C125 C129 119.7(12) . . ?
C127 C126 C125 118.0(12) . . ?
C127 C126 H126 121.0 . . ?
C125 C126 H126 121.0 . . ?
C122 C127 C126 121.4(13) . . ?
C122 C127 C128 117.6(13) . . ?
C126 C127 C128 120.8(12) . . ?
O97 C128 O98 125.0(15) . . ?
O97 C128 C127 119.0(14) . . ?
O98 C128 C127 116.0(14) . . ?
C130 C129 C134 118.1(14) . . ?
C130 C129 C125 122.5(13) . . ?
C134 C129 C125 119.3(12) . . ?
C129 C130 C131 121.3(16) . . ?
C129 C130 H130 119.3 . . ?
C131 C130 H130 119.3 . . ?
C132 C131 C130 122.8(15) . . ?
C132 C131 H131 118.6 . . ?
C130 C131 H131 118.6 . . ?
C131 C132 C133 114.9(14) . . ?
C131 C132 C135 124.2(12) . . ?
C133 C132 C135 121.0(13) . . ?
C132 C133 C134 121.8(17) . . ?
C132 C133 H133 119.1 . . ?
C134 C133 H133 119.1 . . ?
C129 C134 C133 121.0(16) . . ?
C129 C134 H134 119.5 . . ?
C133 C134 H134 119.5 . . ?
C140 C135 C136 118.7(14) . . ?
C140 C135 C132 120.5(13) . . ?
C136 C135 C132 120.8(12) . . ?
C137 C136 C135 118.8(14) . . ?
C137 C136 H136 120.6 . . ?
C135 C136 H136 120.6 . . ?
C138 C137 C136 121.8(15) . . ?
C138 C137 H137 119.1 . . ?
C136 C137 H137 119.1 . . ?
C137 C138 C139 118.4(14) . . ?
C137 C138 C141 122.2(13) . . ?
C139 C138 C141 119.4(13) . . ?
C140 C139 C138 120.9(15) . . ?
C140 C139 H139 119.5 . . ?
C138 C139 H139 119.5 . . ?
C135 C140 C139 121.1(16) . . ?
C135 C140 H140 119.4 . . ?
C139 C140 H140 119.4 . . ?
C142 C141 C146 120.1(13) . . ?
C142 C141 C138 119.4(12) . . ?
C146 C141 C138 120.5(12) . . ?
C141 C142 C143 121.9(14) . . ?
C141 C142 H142 119.1 . . ?
C143 C142 H142 119.1 . . ?
C144 C143 C142 115.0(13) . . ?
C144 C143 C147 127.7(14) . . ?
C142 C143 C147 117.1(13) . . ?
C145 C144 C143 124.4(14) . . ?
C145 C144 H144 117.8 . . ?
C143 C144 H144 117.8 . . ?
C144 C145 C146 117.9(13) . . ?
C144 C145 C148 122.0(14) . . ?
C146 C145 C148 119.7(13) . . ?
C141 C146 C145 120.8(13) . . ?
C141 C146 H146 119.6 . . ?
C145 C146 H146 119.6 . . ?
O103 C147 O104 124.3(14) . . ?
O103 C147 C143 120.3(14) . . ?
O104 C147 C143 114.9(14) . . ?
O101 C148 O102 123.0(15) . . ?
O101 C148 C145 119.1(15) . . ?
O102 C148 C145 117.9(15) . . ?
O105 C149 H14D 108.3 . . ?
O105 C149 H14E 109.3 . . ?
H14D C149 H14E 109.5 . . ?
O105 C149 H14F 110.9 . . ?
H14D C149 H14F 109.5 . . ?
H14E C149 H14F 109.5 . . ?
O106 C150 H15D 108.9 . . ?
O106 C150 H15E 110.3 . . ?
H15D C150 H15E 109.5 . . ?
O106 C150 H15F 109.2 . . ?
H15D C150 H15F 109.5 . . ?
H15E C150 H15F 109.5 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 P1 118.2(7) . . ?
C156 C151 P1 120.9(7) . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C151 C152 H152 120.0 . . ?
C154 C153 C152 120.0 . . ?
C154 C153 H153 120.0 . . ?
C152 C153 H153 120.0 . . ?
C153 C154 C155 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 H154 120.0 . . ?
C156 C155 C154 120.0 . . ?
C156 C155 H155 120.0 . . ?
C154 C155 H155 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C151 C156 H156 120.0 . . ?
C158 C157 C162 120.0 . . ?
C158 C157 P2 120.4(7) . . ?
C162 C157 P2 118.2(7) . . ?
C157 C158 C159 120.0 . . ?
C157 C158 H158 120.0 . . ?
C159 C158 H158 120.0 . . ?
C160 C159 C158 120.0 . . ?
C160 C159 H159 120.0 . . ?
C158 C159 H159 120.0 . . ?
C159 C160 C161 120.0 . . ?
C159 C160 H160 120.0 . . ?
C161 C160 H160 120.0 . . ?
C160 C161 C162 120.0 . . ?
C160 C161 H161 120.0 . . ?
C162 C161 H161 120.0 . . ?
C161 C162 C157 120.0 . . ?
C161 C162 H162 120.0 . . ?
C157 C162 H162 120.0 . . ?
C164 C163 C168 120.0 . . ?
C164 C163 P3 119.9(6) . . ?
C168 C163 P3 119.0(6) . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C163 C164 H164 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H165 120.0 . . ?
C166 C165 H165 120.0 . . ?
C167 C166 C165 120.0 . . ?
C167 C166 H166 120.0 . . ?
C165 C166 H166 120.0 . . ?
C168 C167 C166 120.0 . . ?
C168 C167 H167 120.0 . . ?
C166 C167 H167 120.0 . . ?
C167 C168 C163 120.0 . . ?
C167 C168 H168 120.0 . . ?
C163 C168 H168 120.0 . . ?
C170 C169 C174 120.0 . . ?
C170 C169 P4 118.9(7) . . ?
C174 C169 P4 120.1(7) . . ?
C169 C170 C171 120.0 . . ?
C169 C170 H170 120.0 . . ?
C171 C170 H170 120.0 . . ?
C170 C171 C172 120.0 . . ?
C170 C171 H171 120.0 . . ?
C172 C171 H171 120.0 . . ?
C173 C172 C171 120.0 . . ?
C173 C172 H172 120.0 . . ?
C171 C172 H172 120.0 . . ?
C174 C173 C172 120.0 . . ?
C174 C173 H173 120.0 . . ?
C172 C173 H173 120.0 . . ?
C173 C174 C169 120.0 . . ?
C173 C174 H174 120.0 . . ?
C169 C174 H174 120.0 . . ?
C3S N1S C1S 115.0(18) . . ?
C3S N1S C4S 107.0(17) . . ?
C1S N1S C4S 113.2(16) . . ?
C3S N1S C2S 106.7(18) . . ?
C1S N1S C2S 109.9(17) . . ?
C4S N1S C2S 104.2(16) . . ?
N1S C1S H1S1 108.5 . . ?
N1S C1S H1S2 108.9 . . ?
H1S1 C1S H1S2 109.5 . . ?
N1S C1S H1S3 111.1 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
N1S C2S H2S1 112.3 . . ?
N1S C2S H2S2 107.7 . . ?
H2S1 C2S H2S2 109.5 . . ?
N1S C2S H2S3 108.4 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
N1S C3S H3S1 111.1 . . ?
N1S C3S H3S2 109.1 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 108.2 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N1S C4S H4S1 108.9 . . ?
N1S C4S H4S2 109.4 . . ?
H4S1 C4S H4S2 109.5 . . ?
N1S C4S H4S3 110.1 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C7S N2S C6S 112(3) . . ?
C7S N2S C5S 125(3) . . ?
C6S N2S C5S 122(3) . . ?
N2S C5S H5S1 108.1 . . ?
N2S C5S H5S2 120.2 . . ?
H5S1 C5S H5S2 109.5 . . ?
N2S C5S H5S3 99.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
N2S C6S H6S1 105.2 . . ?
N2S C6S H6S2 108.6 . . ?
H6S1 C6S H6S2 109.5 . . ?
N2S C6S H6S3 114.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
O1S C7S N2S 122(3) . . ?
O1S C7S H7S 119.2 . . ?
N2S C7S H7S 119.2 . . ?
C1 O1 V6 122.7(10) . . ?
C1 O1 V1 123.6(11) . . ?
V6 O1 V1 113.4(5) . . ?
C3 O2 V5 122.2(10) . . ?
C3 O2 V6 123.8(11) . . ?
V5 O2 V6 104.8(4) . . ?
C4 O3 V5 125.2(11) . . ?
C4 O3 V4 120.1(12) . . ?
V5 O3 V4 111.8(4) . . ?
C5 O4 V4 122.1(11) . . ?
C5 O4 V3 130.6(11) . . ?
V4 O4 V3 103.9(5) . . ?
C6 O5 V3 122.3(10) . . ?
C6 O5 V2 123.1(10) . . ?
V3 O5 V2 111.6(4) . . ?
C2 O6 V1 125.3(11) . . ?
C2 O6 V2 124.8(12) . . ?
V1 O6 V2 104.0(4) . . ?
C9 O7 V3 111(3) . . ?
C9 O7 V4 125(3) . . ?
V3 O7 V4 103.8(5) . . ?
C9 O7 H9C 47.2 . . ?
V3 O7 H9C 87.7 . . ?
V4 O7 H9C 168.4 . . ?
C7 O8 V6 127.4(12) . . ?
C7 O8 V5 126.3(12) . . ?
V6 O8 V5 103.1(4) . . ?
C8 O9 V1 124.4(9) . . ?
C8 O9 V2 125.2(9) . . ?
V1 O9 V2 102.7(4) . . ?
P1 O16 V2 131.4(6) . . ?
P1 O16 V3 130.6(6) . . ?
V2 O16 V3 96.3(3) . . ?
P1 O17 V1 131.2(5) . . ?
P1 O17 V6 130.3(6) . . ?
V1 O17 V6 95.3(4) . . ?
P1 O18 V5 131.6(6) . . ?
P1 O18 V4 129.3(5) . . ?
V5 O18 V4 94.3(3) . . ?
C11 O25 V12 122.4(10) . . ?
C11 O25 V7 123.4(10) . . ?
V12 O25 V7 111.7(4) . . ?
C12 O26 V7 125.3(11) . . ?
C12 O26 V8 128.4(11) . . ?
V7 O26 V8 104.3(4) . . ?
C13 O27 V9 125.1(12) . . ?
C13 O27 V8 120.5(11) . . ?
V9 O27 V8 111.7(4) . . ?
C14 O28 V10 127.2(12) . . ?
C14 O28 V9 128.3(12) . . ?
V10 O28 V9 103.9(4) . . ?
C15 O29 V11 122.0(11) . . ?
C15 O29 V10 121.3(11) . . ?
V11 O29 V10 112.8(4) . . ?
C10 O30 V12 123.4(11) . . ?
C10 O30 V11 124.5(11) . . ?
V12 O30 V11 101.3(5) . . ?
C17 O31 V7 123.8(8) . . ?
C17 O31 V8 125.0(8) . . ?
V7 O31 V8 104.2(4) . . ?
C16 O32 V9 126.5(11) . . ?
C16 O32 V10 122.5(10) . . ?
V9 O32 V10 103.9(4) . . ?
C18 O33 V11 125.5(12) . . ?
C18 O33 V12 124.7(12) . . ?
V11 O33 V12 101.9(5) . . ?
P2 O34 V7 129.6(5) . . ?
P2 O34 V12 132.3(5) . . ?
V7 O34 V12 95.1(3) . . ?
P2 O35 V9 131.2(5) . . ?
P2 O35 V8 130.4(5) . . ?
V9 O35 V8 97.7(3) . . ?
P2 O36 V10 130.7(5) . . ?
P2 O36 V11 130.4(5) . . ?
V10 O36 V11 93.8(4) . . ?
C24 O38 V13 124.2(9) . . ?
C24 O38 V14 122.0(9) . . ?
V13 O38 V14 111.5(4) . . ?
C27 O40 V15 122.5(10) . . ?
C27 O40 V14 120.1(11) . . ?
V15 O40 V14 103.7(4) . . ?
C20 O41 V14 129.9(13) . . ?
C20 O41 V15 125.7(14) . . ?
V14 O41 V15 103.4(5) . . ?
C19 O43 V15 121.4(13) . . ?
C19 O43 V16 116.1(13) . . ?
V15 O43 V16 111.3(4) . . ?
C21 O45 V17 125.9(14) . . ?
C21 O45 V16 125.8(14) . . ?
V17 O45 V16 104.2(5) . . ?
C26 O46 V17 125.7(10) . . ?
C26 O46 V16 125.5(9) . . ?
V17 O46 V16 102.8(4) . . ?
C22 O48 V17 122.8(11) . . ?
C22 O48 V18 121.2(11) . . ?
V17 O48 V18 112.2(4) . . ?
C25 O50 V18 128.0(10) . . ?
C25 O50 V13 126.9(9) . . ?
V18 O50 V13 102.4(4) . . ?
C23 O51 V18 125.2(10) . . ?
C23 O51 V13 121.2(10) . . ?
V18 O51 V13 103.1(4) . . ?
P3 O52 V14 128.7(5) . . ?
P3 O52 V13 131.0(5) . . ?
V14 O52 V13 95.0(3) . . ?
P3 O53 V15 132.0(5) . . ?
P3 O53 V16 130.0(5) . . ?
V15 O53 V16 97.0(3) . . ?
P3 O54 V18 132.6(5) . . ?
P3 O54 V17 128.5(5) . . ?
V18 O54 V17 95.1(4) . . ?
P4 O55 V23 131.8(5) . . ?
P4 O55 V22 129.7(5) . . ?
V23 O55 V22 93.3(3) . . ?
P4 O56 V24 132.9(5) . . ?
P4 O56 V19 129.7(5) . . ?
V24 O56 V19 95.4(3) . . ?
P4 O57 V21 130.5(5) . . ?
P4 O57 V20 129.8(5) . . ?
V21 O57 V20 97.7(4) . . ?
C29 O58 V24 124.7(11) . . ?
C29 O58 V23 126.1(11) . . ?
V24 O58 V23 104.0(4) . . ?
C28 O60 V22 120.9(10) . . ?
C28 O60 V23 120.5(10) . . ?
V22 O60 V23 110.6(4) . . ?
C30 O61 V24 124.3(9) . . ?
C30 O61 V19 122.2(9) . . ?
V24 O61 V19 111.2(4) . . ?
C36 O63 V24 129.1(11) . . ?
C36 O63 V23 123.6(11) . . ?
V24 O63 V23 105.2(4) . . ?
C31 O64 V19 127.5(10) . . ?
C31 O64 V20 124.7(10) . . ?
V19 O64 V20 104.5(4) . . ?
C33 O66 V22 124.6(10) . . ?
C33 O66 V21 123.5(10) . . ?
V22 O66 V21 102.5(4) . . ?
C32 O67 V20 120.5(11) . . ?
C32 O67 V21 123.9(11) . . ?
V20 O67 V21 112.8(4) . . ?
C35 O70 V21 126.2(12) . . ?
C35 O70 V22 124.7(12) . . ?
V21 O70 V22 102.1(4) . . ?
C34 O72 V19 128.7(10) . . ?
C34 O72 V20 126.3(10) . . ?
V19 O72 V20 104.4(4) . . ?
C37 O73 V4 134.4(10) . . ?
C37 O74 V5 133.6(10) . . ?
C44 O75 V11 132.7(10) . . ?
C44 O76 V10 129.4(10) . . ?
C64 O77 V13 131.4(9) . . ?
C64 O78 V14 128.1(9) . . ?
C63 O79 V19 130.6(10) . . ?
C63 O80 V24 128.3(10) . . ?
C93 O81 V26 131.6(10) . . ?
C100 O83 V1 129.0(10) . . ?
C100 O84 V6 131.7(9) . . ?
C120 O85 V25 96.5(8) . 2_666 ?
C120 O86 V25 82.6(7) . 2_666 ?
C119 O87 V18 132.1(9) . . ?
C119 O88 V17 129.8(10) . . ?
C65 O89 V9 132.7(10) . . ?
C65 O90 V8 129.9(10) . . ?
C72 O92 V25 128.0(10) . . ?
C92 O93 V26 80.6(8) . 2_666 ?
C92 O94 V26 100.3(8) . 2_666 ?
C91 O95 V20 131.0(9) . . ?
C91 O96 V21 132.8(9) . . ?
C128 O97 V3 134.0(10) . . ?
C128 O98 V2 129.9(10) . . ?
C121 O99 V12 135.1(9) . . ?
C121 O100 V7 132.2(9) . . ?
C148 O101 V16 133.9(11) . 2_666 ?
C148 O102 V15 131.2(10) . 2_666 ?
C147 O103 V22 135.0(9) . 2_666 ?
C147 O104 V23 129.3(10) . 2_666 ?
C149 O105 V26 124.0(8) . . ?
C149 O105 V25 122.3(8) . . ?
V26 O105 V25 102.1(4) . . ?
C150 O106 V25 127.2(8) . . ?
C150 O106 V26 127.4(8) . . ?
V25 O106 V26 101.3(4) . . ?
O17 P1 O16 110.7(5) . . ?
O17 P1 O18 112.1(5) . . ?
O16 P1 O18 112.6(5) . . ?
O17 P1 C151 108.2(5) . . ?
O16 P1 C151 102.4(5) . . ?
O18 P1 C151 110.4(5) . . ?
O35 P2 O36 111.0(5) . . ?
O35 P2 O34 111.7(5) . . ?
O36 P2 O34 111.0(5) . . ?
O35 P2 C157 103.3(5) . . ?
O36 P2 C157 107.9(5) . . ?
O34 P2 C157 111.6(5) . . ?
O54 P3 O53 112.9(5) . . ?
O54 P3 O52 110.6(5) . . ?
O53 P3 O52 111.7(5) . . ?
O54 P3 C163 107.1(5) . . ?
O53 P3 C163 103.2(5) . . ?
O52 P3 C163 111.0(5) . . ?
O55 P4 O56 110.7(5) . . ?
O55 P4 O57 112.4(5) . . ?
O56 P4 O57 112.2(5) . . ?
O55 P4 C169 110.1(5) . . ?
O56 P4 C169 106.9(5) . . ?
O57 P4 C169 104.2(5) . . ?
O10 V1 O6 102.2(5) . . ?
O10 V1 O9 101.0(5) . . ?
O6 V1 O9 76.7(4) . . ?
O10 V1 O1 100.3(5) . . ?
O6 V1 O1 96.8(4) . . ?
O9 V1 O1 158.6(5) . . ?
O10 V1 O83 92.5(5) . . ?
O6 V1 O83 160.5(4) . . ?
O9 V1 O83 88.0(3) . . ?
O1 V1 O83 93.1(4) . . ?
O10 V1 O17 169.6(4) . . ?
O6 V1 O17 86.5(4) . . ?
O9 V1 O17 86.3(4) . . ?
O1 V1 O17 72.8(4) . . ?
O83 V1 O17 80.4(4) . . ?
O10 V1 V2 108.3(4) . . ?
O6 V1 V2 38.3(3) . . ?
O9 V1 V2 38.7(3) . . ?
O1 V1 V2 130.1(4) . . ?
O83 V1 V2 124.6(3) . . ?
O17 V1 V2 82.0(2) . . ?
O11 V2 O6 101.5(5) . . ?
O11 V2 O9 102.3(5) . . ?
O6 V2 O9 76.1(4) . . ?
O11 V2 O5 97.3(5) . . ?
O6 V2 O5 95.3(4) . . ?
O9 V2 O5 159.8(4) . . ?
O11 V2 O98 96.1(5) . . ?
O6 V2 O98 158.8(3) . . ?
O9 V2 O98 88.8(4) . . ?
O5 V2 O98 94.0(4) . . ?
O11 V2 O16 168.9(5) . . ?
O6 V2 O16 85.3(4) . . ?
O9 V2 O16 87.8(4) . . ?
O5 V2 O16 73.1(4) . . ?
O98 V2 O16 79.3(3) . . ?
O11 V2 V1 108.6(4) . . ?
O6 V2 V1 37.7(3) . . ?
O9 V2 V1 38.6(3) . . ?
O5 V2 V1 129.0(3) . . ?
O98 V2 V1 124.6(2) . . ?
O16 V2 V1 82.2(3) . . ?
O12 V3 O7 103.7(6) . . ?
O12 V3 O4 100.4(5) . . ?
O7 V3 O4 76.0(4) . . ?
O12 V3 O5 98.0(5) . . ?
O7 V3 O5 158.3(4) . . ?
O4 V3 O5 98.3(5) . . ?
O12 V3 O97 96.1(5) . . ?
O7 V3 O97 87.6(4) . . ?
O4 V3 O97 159.1(4) . . ?
O5 V3 O97 92.1(4) . . ?
O12 V3 O16 169.5(5) . . ?
O7 V3 O16 86.2(4) . . ?
O4 V3 O16 85.3(4) . . ?
O5 V3 O16 72.3(3) . . ?
O97 V3 O16 80.6(3) . . ?
O12 V3 V4 107.4(4) . . ?
O7 V3 V4 38.1(3) . . ?
O4 V3 V4 38.0(3) . . ?
O5 V3 V4 131.8(3) . . ?
O97 V3 V4 123.9(3) . . ?
O16 V3 V4 82.5(2) . . ?
O13 V4 O4 99.6(5) . . ?
O13 V4 O7 102.1(5) . . ?
O4 V4 O7 76.1(4) . . ?
O13 V4 O3 98.1(5) . . ?
O4 V4 O3 96.1(4) . . ?
O7 V4 O3 159.3(5) . . ?
O13 V4 O73 95.4(5) . . ?
O4 V4 O73 161.8(4) . . ?
O7 V4 O73 90.8(4) . . ?
O3 V4 O73 91.9(4) . . ?
O13 V4 O18 170.4(5) . . ?
O4 V4 O18 86.9(4) . . ?
O7 V4 O18 86.1(4) . . ?
O3 V4 O18 74.2(4) . . ?
O73 V4 O18 79.5(4) . . ?
O13 V4 V3 106.0(4) . . ?
O4 V4 V3 38.1(3) . . ?
O7 V4 V3 38.1(3) . . ?
O3 V4 V3 130.4(3) . . ?
O73 V4 V3 127.1(3) . . ?
O18 V4 V3 83.5(2) . . ?
O14 V5 O2 100.9(5) . . ?
O14 V5 O3 97.8(5) . . ?
O2 V5 O3 95.1(4) . . ?
O14 V5 O8 103.9(5) . . ?
O2 V5 O8 76.0(4) . . ?
O3 V5 O8 157.7(4) . . ?
O14 V5 O74 95.2(5) . . ?
O2 V5 O74 161.2(4) . . ?
O3 V5 O74 92.2(4) . . ?
O8 V5 O74 90.9(4) . . ?
O14 V5 O18 170.9(5) . . ?
O2 V5 O18 84.6(4) . . ?
O3 V5 O18 74.3(4) . . ?
O8 V5 O18 84.5(4) . . ?
O74 V5 O18 80.8(4) . . ?
O14 V5 V6 106.9(5) . . ?
O2 V5 V6 38.0(3) . . ?
O3 V5 V6 129.5(3) . . ?
O8 V5 V6 38.0(3) . . ?
O74 V5 V6 127.3(3) . . ?
O18 V5 V6 82.0(3) . . ?
O15 V6 O8 103.0(5) . . ?
O15 V6 O2 99.8(5) . . ?
O8 V6 O2 76.1(4) . . ?
O15 V6 O1 99.1(5) . . ?
O8 V6 O1 157.8(4) . . ?
O2 V6 O1 97.5(5) . . ?
O15 V6 O84 96.0(5) . . ?
O8 V6 O84 89.1(4) . . ?
O2 V6 O84 160.3(4) . . ?
O1 V6 O84 91.4(4) . . ?
O15 V6 O17 170.7(5) . . ?
O8 V6 O17 85.8(4) . . ?
O2 V6 O17 85.0(4) . . ?
O1 V6 O17 72.3(4) . . ?
O84 V6 O17 81.0(3) . . ?
O15 V6 V5 105.6(5) . . ?
O8 V6 V5 38.9(3) . . ?
O2 V6 V5 37.3(3) . . ?
O1 V6 V5 130.9(3) . . ?
O84 V6 V5 126.4(3) . . ?
O17 V6 V5 83.1(3) . . ?
O19 V7 O31 101.9(4) . . ?
O19 V7 O26 102.1(5) . . ?
O31 V7 O26 75.8(4) . . ?
O19 V7 O25 98.2(4) . . ?
O31 V7 O25 159.3(4) . . ?
O26 V7 O25 95.3(4) . . ?
O19 V7 O100 93.7(5) . . ?
O31 V7 O100 89.8(4) . . ?
O26 V7 O100 160.4(4) . . ?
O25 V7 O100 93.8(4) . . ?
O19 V7 O34 168.2(5) . . ?
O31 V7 O34 87.7(3) . . ?
O26 V7 O34 86.7(4) . . ?
O25 V7 O34 73.0(3) . . ?
O100 V7 O34 79.5(3) . . ?
O19 V7 V8 109.3(4) . . ?
O31 V7 V8 38.2(3) . . ?
O26 V7 V8 37.9(2) . . ?
O25 V7 V8 128.7(3) . . ?
O100 V7 V8 125.3(3) . . ?
O34 V7 V8 82.4(2) . . ?
O20 V8 O26 99.7(5) . . ?
O20 V8 O31 102.3(5) . . ?
O26 V8 O31 75.1(4) . . ?
O20 V8 O27 98.0(5) . . ?
O26 V8 O27 98.1(4) . . ?
O31 V8 O27 159.4(4) . . ?
O20 V8 O90 96.4(5) . . ?
O26 V8 O90 159.2(4) . . ?
O31 V8 O90 88.8(4) . . ?
O27 V8 O90 92.6(4) . . ?
O20 V8 O35 168.9(5) . . ?
O26 V8 O35 85.3(4) . . ?
O31 V8 O35 88.5(3) . . ?
O27 V8 O35 71.4(4) . . ?
O90 V8 O35 81.3(3) . . ?
O20 V8 V7 107.9(4) . . ?
O26 V8 V7 37.8(3) . . ?
O31 V8 V7 37.6(2) . . ?
O27 V8 V7 130.9(3) . . ?
O90 V8 V7 123.9(3) . . ?
O35 V8 V7 82.1(2) . . ?
O21 V9 O32 104.0(5) . . ?
O21 V9 O28 100.0(5) . . ?
O32 V9 O28 76.4(4) . . ?
O21 V9 O27 97.1(5) . . ?
O32 V9 O27 158.9(4) . . ?
O28 V9 O27 98.3(4) . . ?
O21 V9 O89 96.6(5) . . ?
O32 V9 O89 88.7(4) . . ?
O28 V9 O89 159.9(4) . . ?
O27 V9 O89 90.8(4) . . ?
O21 V9 O35 169.2(5) . . ?
O32 V9 O35 86.6(4) . . ?
O28 V9 O35 84.3(4) . . ?
O27 V9 O35 72.4(4) . . ?
O89 V9 O35 81.4(4) . . ?
O21 V9 V10 107.0(5) . . ?
O32 V9 V10 38.4(3) . . ?
O28 V9 V10 38.0(3) . . ?
O27 V9 V10 132.2(3) . . ?
O89 V9 V10 125.4(3) . . ?
O35 V9 V10 82.5(2) . . ?
O22 V10 O28 102.1(6) . . ?
O22 V10 O32 103.2(5) . . ?
O28 V10 O32 75.7(4) . . ?
O22 V10 O29 99.3(5) . . ?
O28 V10 O29 94.3(4) . . ?
O32 V10 O29 156.8(4) . . ?
O22 V10 O76 92.8(6) . . ?
O28 V10 O76 161.9(4) . . ?
O32 V10 O76 91.1(4) . . ?
O29 V10 O76 93.4(4) . . ?
O22 V10 O36 170.1(6) . . ?
O28 V10 O36 85.7(4) . . ?
O32 V10 O36 84.4(4) . . ?
O29 V10 O36 73.9(4) . . ?
O76 V10 O36 80.7(4) . . ?
O22 V10 V9 107.8(5) . . ?
O28 V10 V9 38.1(3) . . ?
O32 V10 V9 37.7(3) . . ?
O29 V10 V9 128.4(3) . . ?
O76 V10 V9 127.2(3) . . ?
O36 V10 V9 82.1(3) . . ?
O23 V11 O29 99.2(5) . . ?
O23 V11 O33 101.6(5) . . ?
O29 V11 O33 159.0(4) . . ?
O23 V11 O30 98.9(5) . . ?
O29 V11 O30 95.1(4) . . ?
O33 V11 O30 78.5(4) . . ?
O23 V11 O75 95.7(5) . . ?
O29 V11 O75 91.3(4) . . ?
O33 V11 O75 89.9(4) . . ?
O30 V11 O75 162.9(4) . . ?
O23 V11 O36 172.3(5) . . ?
O29 V11 O36 73.7(3) . . ?
O33 V11 O36 85.7(4) . . ?
O30 V11 O36 85.0(4) . . ?
O75 V11 O36 81.6(4) . . ?
O23 V11 V12 104.2(4) . . ?
O29 V11 V12 130.9(3) . . ?
O33 V11 V12 39.3(3) . . ?
O30 V11 V12 39.3(3) . . ?
O75 V11 V12 127.8(3) . . ?
O36 V11 V12 83.1(2) . . ?
O24 V12 O25 99.1(5) . . ?
O24 V12 O30 100.1(5) . . ?
O25 V12 O30 94.4(4) . . ?
O24 V12 O33 101.6(5) . . ?
O25 V12 O33 159.0(4) . . ?
O30 V12 O33 78.2(4) . . ?
O24 V12 O99 96.1(5) . . ?
O25 V12 O99 91.5(4) . . ?
O30 V12 O99 161.6(4) . . ?
O33 V12 O99 90.1(4) . . ?
O24 V12 O34 172.0(5) . . ?
O25 V12 O34 73.5(3) . . ?
O30 V12 O34 83.8(4) . . ?
O33 V12 O34 86.0(3) . . ?
O99 V12 O34 81.2(3) . . ?
O24 V12 V11 104.9(4) . . ?
O25 V12 V11 130.5(3) . . ?
O30 V12 V11 39.4(3) . . ?
O33 V12 V11 38.8(3) . . ?
O99 V12 V11 127.2(3) . . ?
O34 V12 V11 82.6(2) . . ?
O37 V13 O51 99.8(5) . . ?
O37 V13 O38 98.6(4) . . ?
O51 V13 O38 95.2(4) . . ?
O37 V13 O50 102.1(4) . . ?
O51 V13 O50 76.7(4) . . ?
O38 V13 O50 158.7(4) . . ?
O37 V13 O77 95.2(5) . . ?
O51 V13 O77 162.8(4) . . ?
O38 V13 O77 90.7(4) . . ?
O50 V13 O77 92.1(4) . . ?
O37 V13 O52 171.7(5) . . ?
O51 V13 O52 85.1(3) . . ?
O38 V13 O52 74.2(3) . . ?
O50 V13 O52 85.4(3) . . ?
O77 V13 O52 80.9(3) . . ?
O37 V13 V18 104.9(4) . . ?
O51 V13 V18 38.1(3) . . ?
O38 V13 V18 130.1(3) . . ?
O50 V13 V18 38.6(2) . . ?
O77 V13 V18 129.2(3) . . ?
O52 V13 V18 83.2(2) . . ?
O39 V14 O41 101.1(5) . . ?
O39 V14 O40 101.9(4) . . ?
O41 V14 O40 76.4(4) . . ?
O39 V14 O38 97.7(4) . . ?
O41 V14 O38 95.6(4) . . ?
O40 V14 O38 159.9(4) . . ?
O39 V14 O78 93.8(5) . . ?
O41 V14 O78 162.1(4) . . ?
O40 V14 O78 90.9(4) . . ?
O38 V14 O78 92.1(4) . . ?
O39 V14 O52 170.0(4) . . ?
O41 V14 O52 85.9(4) . . ?
O40 V14 O52 86.6(3) . . ?
O38 V14 O52 74.3(3) . . ?
O78 V14 O52 80.6(3) . . ?
O39 V14 V15 106.4(4) . . ?
O41 V14 V15 38.5(3) . . ?
O40 V14 V15 37.9(3) . . ?
O38 V14 V15 130.8(3) . . ?
O78 V14 V15 127.3(3) . . ?
O52 V14 V15 83.6(2) . . ?
O42 V15 O40 101.7(5) . . ?
O42 V15 O41 100.6(5) . . ?
O40 V15 O41 76.3(4) . . ?
O42 V15 O43 98.0(5) . . ?
O40 V15 O43 160.2(4) . . ?
O41 V15 O43 98.2(5) . . ?
O42 V15 O102 96.9(4) . 2_666 ?
O40 V15 O102 88.1(4) . 2_666 ?
O41 V15 O102 158.5(4) . 2_666 ?
O43 V15 O102 91.5(4) . 2_666 ?
O42 V15 O53 171.0(5) . . ?
O40 V15 O53 87.2(3) . . ?
O41 V15 O53 82.9(4) . . ?
O43 V15 O53 73.2(3) . . ?
O102 V15 O53 81.6(3) 2_666 . ?
O42 V15 V14 105.9(4) . . ?
O40 V15 V14 38.3(3) . . ?
O41 V15 V14 38.0(3) . . ?
O43 V15 V14 132.7(3) . . ?
O102 V15 V14 124.4(3) 2_666 . ?
O53 V15 V14 82.1(2) . . ?
O44 V16 O45 100.2(6) . . ?
O44 V16 O46 101.4(5) . . ?
O45 V16 O46 76.3(4) . . ?
O44 V16 O43 99.2(5) . . ?
O45 V16 O43 97.9(5) . . ?
O46 V16 O43 159.2(4) . . ?
O44 V16 O101 97.2(5) . 2_666 ?
O45 V16 O101 158.9(4) . 2_666 ?
O46 V16 O101 88.7(4) . 2_666 ?
O43 V16 O101 90.9(4) . 2_666 ?
O44 V16 O53 171.7(5) . . ?
O45 V16 O53 83.5(4) . . ?
O46 V16 O53 86.7(3) . . ?
O43 V16 O53 72.8(3) . . ?
O101 V16 O53 80.9(4) 2_666 . ?
O44 V16 V17 104.9(4) . . ?
O45 V16 V17 37.8(3) . . ?
O46 V16 V17 38.6(3) . . ?
O43 V16 V17 132.1(3) . . ?
O101 V16 V17 125.4(3) 2_666 . ?
O53 V16 V17 82.6(2) . . ?
O47 V17 O45 101.2(5) . . ?
O47 V17 O48 98.0(5) . . ?
O45 V17 O48 95.1(4) . . ?
O47 V17 O46 103.2(5) . . ?
O45 V17 O46 76.6(4) . . ?
O48 V17 O46 158.3(4) . . ?
O47 V17 O88 95.2(5) . . ?
O45 V17 O88 160.6(4) . . ?
O48 V17 O88 92.8(4) . . ?
O46 V17 O88 89.7(4) . . ?
O47 V17 O54 170.0(5) . . ?
O45 V17 O54 85.1(4) . . ?
O48 V17 O54 73.6(4) . . ?
O46 V17 O54 85.7(4) . . ?
O88 V17 O54 80.2(3) . . ?
O47 V17 V16 106.8(4) . . ?
O45 V17 V16 38.0(3) . . ?
O48 V17 V16 129.7(3) . . ?
O46 V17 V16 38.6(3) . . ?
O88 V17 V16 126.6(3) . . ?
O54 V17 V16 82.9(2) . . ?
O49 V18 O51 99.2(5) . . ?
O49 V18 O50 103.5(5) . . ?
O51 V18 O50 77.7(4) . . ?
O49 V18 O48 98.6(5) . . ?
O51 V18 O48 96.3(4) . . ?
O50 V18 O48 157.8(4) . . ?
O49 V18 O87 94.8(5) . . ?
O51 V18 O87 163.8(4) . . ?
O50 V18 O87 91.2(4) . . ?
O48 V18 O87 89.5(4) . . ?
O49 V18 O54 171.5(5) . . ?
O51 V18 O54 84.4(3) . . ?
O50 V18 O54 84.7(3) . . ?
O48 V18 O54 73.3(3) . . ?
O87 V18 O54 82.8(3) . . ?
O49 V18 V13 105.5(4) . . ?
O51 V18 V13 38.8(3) . . ?
O50 V18 V13 39.0(2) . . ?
O48 V18 V13 131.2(3) . . ?
O87 V18 V13 129.0(3) . . ?
O54 V18 V13 82.2(2) . . ?
O62 V19 O72 102.3(5) . . ?
O62 V19 O64 102.0(5) . . ?
O72 V19 O64 75.7(4) . . ?
O62 V19 O61 99.8(5) . . ?
O72 V19 O61 157.5(4) . . ?
O64 V19 O61 95.6(4) . . ?
O62 V19 O79 93.0(5) . . ?
O72 V19 O79 90.6(4) . . ?
O64 V19 O79 161.5(4) . . ?
O61 V19 O79 92.5(4) . . ?
O62 V19 O56 170.0(4) . . ?
O72 V19 O56 86.1(3) . . ?
O64 V19 O56 85.3(4) . . ?
O61 V19 O56 72.4(3) . . ?
O79 V19 O56 81.3(3) . . ?
O62 V19 V20 107.7(4) . . ?
O72 V19 V20 38.0(3) . . ?
O64 V19 V20 37.8(3) . . ?
O61 V19 V20 129.1(3) . . ?
O79 V19 V20 126.9(3) . . ?
O56 V19 V20 82.2(2) . . ?
O69 V20 O64 101.1(5) . . ?
O69 V20 O72 103.0(5) . . ?
O64 V20 O72 75.2(4) . . ?
O69 V20 O67 99.1(5) . . ?
O64 V20 O67 96.6(4) . . ?
O72 V20 O67 157.4(4) . . ?
O69 V20 O95 94.1(5) . . ?
O64 V20 O95 161.2(4) . . ?
O72 V20 O95 90.8(4) . . ?
O67 V20 O95 91.9(4) . . ?
O69 V20 O57 169.2(5) . . ?
O64 V20 O57 85.9(4) . . ?
O72 V20 O57 86.6(4) . . ?
O67 V20 O57 71.7(4) . . ?
O95 V20 O57 80.9(3) . . ?
O69 V20 V19 107.5(4) . . ?
O64 V20 V19 37.7(3) . . ?
O72 V20 V19 37.6(3) . . ?
O67 V20 V19 129.8(3) . . ?
O95 V20 V19 126.6(3) . . ?
O57 V20 V19 83.0(2) . . ?
O68 V21 O70 101.5(5) . . ?
O68 V21 O66 99.3(5) . . ?
O70 V21 O66 77.2(4) . . ?
O68 V21 O67 100.5(5) . . ?
O70 V21 O67 157.9(4) . . ?
O66 V21 O67 97.7(4) . . ?
O68 V21 O96 95.6(5) . . ?
O70 V21 O96 89.1(4) . . ?
O66 V21 O96 161.5(4) . . ?
O67 V21 O96 90.3(4) . . ?
O68 V21 O57 171.7(5) . . ?
O70 V21 O57 86.3(4) . . ?
O66 V21 O57 85.0(3) . . ?
O67 V21 O57 71.8(4) . . ?
O96 V21 O57 81.6(3) . . ?
O68 V21 V22 104.0(4) . . ?
O70 V21 V22 39.0(2) . . ?
O66 V21 V22 38.2(3) . . ?
O67 V21 V22 132.1(3) . . ?
O96 V21 V22 126.8(3) . . ?
O57 V21 V22 83.8(3) . . ?
O71 V22 O66 98.9(5) . . ?
O71 V22 O70 101.7(4) . . ?
O66 V22 O70 78.1(4) . . ?
O71 V22 O60 99.5(4) . . ?
O66 V22 O60 94.2(4) . . ?
O70 V22 O60 158.3(4) . . ?
O71 V22 O103 96.2(5) . 2_666 ?
O66 V22 O103 163.1(4) . 2_666 ?
O70 V22 O103 91.4(4) . 2_666 ?
O60 V22 O103 90.8(4) . 2_666 ?
O71 V22 O55 173.4(4) . . ?
O66 V22 O55 85.2(4) . . ?
O70 V22 O55 84.2(3) . . ?
O60 V22 O55 74.9(3) . . ?
O103 V22 O55 80.5(3) 2_666 . ?
O71 V22 V21 104.0(4) . . ?
O66 V22 V21 39.2(3) . . ?
O70 V22 V21 38.9(3) . . ?
O60 V22 V21 130.0(3) . . ?
O103 V22 V21 128.8(3) 2_666 . ?
O55 V22 V21 82.5(2) . . ?
O65 V23 O63 102.2(4) . . ?
O65 V23 O58 100.7(5) . . ?
O63 V23 O58 74.8(4) . . ?
O65 V23 O60 98.0(5) . . ?
O63 V23 O60 158.7(4) . . ?
O58 V23 O60 95.0(4) . . ?
O65 V23 O104 95.0(5) . 2_666 ?
O63 V23 O104 91.7(4) . 2_666 ?
O58 V23 O104 161.2(4) . 2_666 ?
O60 V23 O104 93.2(4) . 2_666 ?
O65 V23 O55 172.4(5) . . ?
O63 V23 O55 84.7(3) . . ?
O58 V23 O55 84.2(4) . . ?
O60 V23 O55 75.6(3) . . ?
O104 V23 O55 81.4(3) 2_666 . ?
O65 V23 V24 105.4(4) . . ?
O63 V23 V24 37.2(3) . . ?
O58 V23 V24 37.6(2) . . ?
O60 V23 V24 129.6(3) . . ?
O104 V23 V24 127.4(3) 2_666 . ?
O55 V23 V24 82.0(2) . . ?
O59 V24 O63 102.9(5) . . ?
O59 V24 O58 99.4(5) . . ?
O63 V24 O58 75.9(4) . . ?
O59 V24 O61 98.0(5) . . ?
O63 V24 O61 158.6(4) . . ?
O58 V24 O61 96.5(4) . . ?
O59 V24 O80 97.0(4) . . ?
O63 V24 O80 87.9(4) . . ?
O58 V24 O80 159.1(4) . . ?
O61 V24 O80 94.0(4) . . ?
O59 V24 O56 171.9(5) . . ?
O63 V24 O56 85.3(3) . . ?
O58 V24 O56 83.1(3) . . ?
O61 V24 O56 73.9(3) . . ?
O80 V24 O56 82.4(3) . . ?
O59 V24 V23 105.2(4) . . ?
O63 V24 V23 37.6(2) . . ?
O58 V24 V23 38.3(3) . . ?
O61 V24 V23 131.3(3) . . ?
O80 V24 V23 124.1(3) . . ?
O56 V24 V23 81.6(2) . . ?
O108 V25 O105 105.6(4) . . ?
O108 V25 O106 102.2(4) . . ?
O105 V25 O106 76.1(3) . . ?
O108 V25 O92 102.3(4) . . ?
O105 V25 O92 89.4(4) . . ?
O106 V25 O92 154.1(4) . . ?
O108 V25 O85 94.9(4) . 2_666 ?
O105 V25 O85 158.7(3) . 2_666 ?
O106 V25 O85 94.2(4) . 2_666 ?
O92 V25 O85 91.9(4) . 2_666 ?
O108 V25 O86 153.7(4) . 2_666 ?
O105 V25 O86 100.7(3) . 2_666 ?
O106 V25 O86 83.1(3) . 2_666 ?
O92 V25 O86 78.7(3) . 2_666 ?
O85 V25 O86 58.9(3) 2_666 2_666 ?
O108 V25 C120 124.7(5) . 2_666 ?
O105 V25 C120 129.6(4) . 2_666 ?
O106 V25 C120 89.1(4) . 2_666 ?
O92 V25 C120 83.9(4) . 2_666 ?
O85 V25 C120 29.9(4) 2_666 2_666 ?
O86 V25 C120 29.0(3) 2_666 2_666 ?
O108 V25 V26 97.3(4) . . ?
O105 V25 V26 38.9(3) . . ?
O106 V25 V26 39.5(2) . . ?
O92 V25 V26 128.2(3) . . ?
O85 V25 V26 133.6(3) 2_666 . ?
O86 V25 V26 102.5(2) 2_666 . ?
C120 V25 V26 121.7(3) 2_666 . ?
O107 V26 O105 107.0(4) . . ?
O107 V26 O106 102.4(4) . . ?
O105 V26 O106 75.9(3) . . ?
O107 V26 O81 102.9(4) . . ?
O105 V26 O81 89.0(4) . . ?
O106 V26 O81 153.4(3) . . ?
O107 V26 O94 99.9(4) . 2_666 ?
O105 V26 O94 152.0(3) . 2_666 ?
O106 V26 O94 91.2(4) . 2_666 ?
O81 V26 O94 92.4(4) . 2_666 ?
O107 V26 O93 156.8(4) . 2_666 ?
O105 V26 O93 96.0(3) . 2_666 ?
O106 V26 O93 80.1(3) . 2_666 ?
O81 V26 O93 79.9(3) . 2_666 ?
O94 V26 O93 56.9(3) 2_666 2_666 ?
O107 V26 C92 128.1(5) . 2_666 ?
O105 V26 C92 124.2(4) . 2_666 ?
O106 V26 C92 84.0(4) . 2_666 ?
O81 V26 C92 86.8(4) . 2_666 ?
O94 V26 C92 28.2(4) 2_666 2_666 ?
O93 V26 C92 28.7(3) 2_666 2_666 ?
O107 V26 V25 98.4(4) . . ?
O105 V26 V25 39.0(3) . . ?
O106 V26 V25 39.2(2) . . ?
O81 V26 V25 127.8(3) . . ?
O94 V26 V25 129.9(3) 2_666 . ?
O93 V26 V25 97.7(2) 2_666 . ?
C92 V26 V25 115.4(3) 2_666 . ?

_refine_diff_density_max         1.133
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.109




####################################################################### 
# 
# 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_gj_1_sq
_database_code_depnum_ccdc_archive 'CCDC 2144006'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2022-01-26 deposited with the CCDC.	2022-04-06 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_gj_1_sq             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......        161 Report
RESPONSE:This crystal structure contains a lot of V metal atoms.
Although the data is fairly good, anisotropic refinement of the relatively
light atoms such as C are often not possible. Therefore, only V and most of
the O atoms are refined anisotropically.
;
# end Validation Reply Form 

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C423 H697 N33 O273 S8 V54'
_chemical_formula_weight         13620.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.5891(17)
_cell_length_b                   28.609(2)
_cell_length_c                   33.168(3)
_cell_angle_alpha                113.872(2)
_cell_angle_beta                 92.142(2)
_cell_angle_gamma                103.627(2)
_cell_volume                     17168(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.84

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             7020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.600
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.803
_shelx_estimated_absorpt_T_min   0.644
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker APEX3'
_exptl_absorpt_special_details   SADABS-2012/1
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            236288
_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         26.433
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             70399
_reflns_number_gt                30665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;All V and the majority of O atoms on the MOP framework were 
 anisotropically refined, while other atoms are isotropically refined. 
 Hydrogen atoms were modeled according to idealized positions. 
 Many of the disordered solvent molecules and counterions could
 not be modeled were treated with PLATON SQUEEZE routine.
 The missing hydrogen atoms, disordered countercation atoms and
 solvent water molecules (that could not be located in the Fourier
 difference map but were determined with elemental analyses, TGA and
 other techniques) were added to the formula in the final cycles of 
 refinement. Associated changes in formula weight, density, mu and
 F000 may account for the difference in calculated values and 
 reported ones.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0936P)²+235.9704P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         70399
_refine_ls_number_parameters     1728
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.2529
_refine_ls_R_factor_gt           0.1495
_refine_ls_wR_factor_ref         0.4042
_refine_ls_wR_factor_gt          0.3398
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.2584(10) 0.4160(8) 0.7424(6) 0.115(6) Uiso 1 1 d . . . . .
H1A H -0.288936 0.431808 0.762352 0.173 Uiso 1 1 d R U . . .
H1B H -0.284140 0.381981 0.718417 0.173 Uiso 1 1 d R U . . .
H1C H -0.236795 0.440093 0.729644 0.173 Uiso 1 1 d R U . . .
C2 C -0.2111(9) 0.5481(7) 0.8512(6) 0.109(6) Uiso 1 1 d . . . . .
H2A H -0.234530 0.521945 0.861581 0.164 Uiso 1 1 d R U . . .
H2B H -0.244358 0.558764 0.837455 0.164 Uiso 1 1 d R U . . .
H2C H -0.182438 0.579315 0.876584 0.164 Uiso 1 1 d R U . . .
C3 C -0.2325(12) 0.5360(9) 0.7290(8) 0.153(9) Uiso 1 1 d . . . . .
H3A H -0.262692 0.504112 0.729378 0.230 Uiso 1 1 d R U . . .
H3B H -0.239992 0.535388 0.699460 0.230 Uiso 1 1 d R U . . .
H3C H -0.241939 0.567708 0.751428 0.230 Uiso 1 1 d R U . . .
C4 C -0.1961(12) 0.5136(9) 0.6125(8) 0.152(8) Uiso 1 1 d . . . . .
H4A H -0.184370 0.552183 0.622519 0.228 Uiso 1 1 d R U . . .
H4B H -0.245056 0.499744 0.610190 0.228 Uiso 1 1 d R U . . .
H4C H -0.182196 0.497105 0.583180 0.228 Uiso 1 1 d R U . . .
C5 C -0.2708(9) 0.3831(8) 0.6227(6) 0.117(6) Uiso 1 1 d . . . . .
H5A H -0.284775 0.408821 0.648356 0.175 Uiso 1 1 d R U . . .
H5B H -0.297248 0.347013 0.616571 0.175 Uiso 1 1 d R U . . .
H5C H -0.278354 0.390023 0.596557 0.175 Uiso 1 1 d R U . . .
C6 C -0.2771(11) 0.2821(9) 0.6690(7) 0.144(8) Uiso 1 1 d . . . . .
H6A H -0.304720 0.296290 0.691999 0.216 Uiso 1 1 d R U . . .
H6B H -0.274669 0.247206 0.666308 0.216 Uiso 1 1 d R U . . .
H6C H -0.297525 0.278601 0.640394 0.216 Uiso 1 1 d R U . . .
C7 C -0.0239(10) 0.3694(8) 0.6101(6) 0.118(6) Uiso 1 1 d . . . . .
H7A H -0.007628 0.387489 0.591363 0.178 Uiso 1 1 d R U . . .
H7B H -0.021177 0.332623 0.596063 0.178 Uiso 1 1 d R U . . .
H7C H 0.004133 0.387931 0.639496 0.178 Uiso 1 1 d R U . . .
C8 C -0.0433(16) 0.4091(13) 0.8065(11) 0.230(15) Uiso 1 1 d . . . . .
H8A H -0.040229 0.388976 0.824052 0.345 Uiso 1 1 d DR U . . .
H8B H -0.011307 0.444488 0.821298 0.345 Uiso 1 1 d R U . . .
H8C H -0.032319 0.390280 0.776671 0.345 Uiso 1 1 d R U . . .
C9 C 0.0283(7) 0.6035(6) 0.7676(5) 0.085(4) Uiso 1 1 d . . . . .
H9A H 0.040599 0.627268 0.799462 0.127 Uiso 1 1 d R U . . .
H9B H 0.045719 0.623092 0.750154 0.127 Uiso 1 1 d R U . . .
H9C H 0.047875 0.573561 0.760681 0.127 Uiso 1 1 d R U . . .
C10 C 0.3546(10) 0.3023(8) 0.8888(7) 0.122(6) Uiso 1 1 d . . . . .
H10A H 0.400568 0.298618 0.886183 0.183 Uiso 1 1 d R U . . .
H10B H 0.324628 0.269228 0.887229 0.183 Uiso 1 1 d R U . . .
H10C H 0.354680 0.331664 0.917422 0.183 Uiso 1 1 d R U . . .
C11 C 0.1799(11) 0.2121(9) 0.8576(7) 0.144(8) Uiso 1 1 d . . . . .
H11A H 0.202573 0.187787 0.837037 0.215 Uiso 1 1 d R U . . .
H11B H 0.132711 0.193072 0.855521 0.215 Uiso 1 1 d R U . . .
H11C H 0.202885 0.225843 0.888143 0.215 Uiso 1 1 d R U . . .
C12 C 0.2230(10) 0.3447(8) 0.9449(7) 0.121(6) Uiso 1 1 d . . . . .
H12A H 0.264784 0.371372 0.947743 0.182 Uiso 1 1 d R U . . .
H12B H 0.228391 0.309026 0.928197 0.182 Uiso 1 1 d R U . . .
H12C H 0.212984 0.348895 0.974665 0.182 Uiso 1 1 d R U . . .
C13 C 0.2308(10) 0.4722(8) 1.0300(6) 0.123(6) Uiso 1 1 d . . . . .
H13A H 0.277670 0.485991 1.045006 0.184 Uiso 1 1 d R U . . .
H13B H 0.210016 0.438343 1.031258 0.184 Uiso 1 1 d R U . . .
H13C H 0.205468 0.497803 1.044965 0.184 Uiso 1 1 d R U . . .
C14 C 0.3898(11) 0.4456(8) 0.9838(7) 0.132(7) Uiso 1 1 d . . . . .
H14A H 0.439158 0.459283 0.991031 0.198 Uiso 1 1 d R U . . .
H14B H 0.377230 0.406624 0.969592 0.198 Uiso 1 1 d R U . . .
H14C H 0.369636 0.457860 1.011142 0.198 Uiso 1 1 d R U . . .
C15 C 0.5039(12) 0.4151(10) 0.9106(8) 0.161(9) Uiso 1 1 d . . . . .
H15A H 0.536804 0.407733 0.889902 0.241 Uiso 1 1 d R U . . .
H15B H 0.495683 0.388914 0.923180 0.241 Uiso 1 1 d R U . . .
H15C H 0.521740 0.450853 0.934766 0.241 Uiso 1 1 d R U . . .
C16 C 0.2945(9) 0.3230(7) 0.7428(6) 0.108(6) Uiso 1 1 d . . . . .
H16A H 0.301077 0.295043 0.715332 0.162 Uiso 1 1 d R U . . .
H16B H 0.320194 0.357831 0.745244 0.162 Uiso 1 1 d R U . . .
H16C H 0.246386 0.321423 0.742167 0.162 Uiso 1 1 d R U . . .
C17 C 0.0727(16) 0.3769(13) 0.8541(11) 0.228(16) Uiso 1 1 d . . . . .
H17A H 0.064009 0.411182 0.871703 0.342 Uiso 1 1 d R U . . .
H17B H 0.029677 0.349534 0.840534 0.342 Uiso 1 1 d DR U . . .
H17C H 0.098831 0.379681 0.830699 0.342 Uiso 1 1 d R U . . .
C18 C 0.3348(8) 0.5503(6) 0.8939(5) 0.089(5) Uiso 1 1 d . . . . .
H18A H 0.295778 0.526574 0.871096 0.134 Uiso 1 1 d R U . . .
H18B H 0.373851 0.558341 0.879468 0.134 Uiso 1 1 d R U . . .
H18C H 0.324193 0.583356 0.912662 0.134 Uiso 1 1 d R U . . .
C19 C 0.0571(10) 0.1433(8) 0.0937(6) 0.118(6) Uiso 1 1 d . . . . .
H19A H 0.011395 0.135017 0.101092 0.177 Uiso 1 1 d R U . . .
H19B H 0.054656 0.132085 0.061467 0.177 Uiso 1 1 d R U . . .
H19C H 0.078193 0.181691 0.109286 0.177 Uiso 1 1 d R U . . .
C20 C 0.0926(7) 0.0233(6) 0.0037(5) 0.080(4) Uiso 1 1 d . . . . .
H20A H 0.110964 0.028448 -0.021520 0.120 Uiso 1 1 d R U . . .
H20B H 0.063069 0.046443 0.015469 0.120 Uiso 1 1 d R U . . .
H20C H 0.066575 -0.013905 -0.006373 0.120 Uiso 1 1 d R U . . .
C21 C 0.1417(8) -0.1005(6) -0.0455(5) 0.094(5) Uiso 1 1 d . . . . .
H21A H 0.167557 -0.088294 -0.065360 0.141 Uiso 1 1 d R U . . .
H21B H 0.095812 -0.096794 -0.048403 0.141 Uiso 1 1 d R U . . .
H21C H 0.139521 -0.137844 -0.053794 0.141 Uiso 1 1 d R U . . .
C22 C 0.0328(8) -0.1213(7) 0.0280(6) 0.100(5) Uiso 1 1 d . . . . .
H22A H 0.030725 -0.156612 0.004996 0.150 Uiso 1 1 d R U . . .
H22B H 0.034543 -0.096535 0.014285 0.150 Uiso 1 1 d R U . . .
H22C H -0.007529 -0.123254 0.042772 0.150 Uiso 1 1 d R U . . .
C23 C -0.0426(9) -0.1075(8) 0.1345(6) 0.118(6) Uiso 1 1 d . . . . .
H23A H -0.081620 -0.094729 0.130990 0.176 Uiso 1 1 d R U . . .
H23B H -0.040291 -0.110964 0.162704 0.176 Uiso 1 1 d R U . . .
H23C H -0.047286 -0.142264 0.109681 0.176 Uiso 1 1 d R U . . .
C24 C 0.0042(8) 0.0030(6) 0.0894(5) 0.086(4) Uiso 1 1 d . . . . .
H24A H -0.010641 0.024374 0.076125 0.129 Uiso 1 1 d R U . . .
H24B H -0.033595 -0.027541 0.085193 0.129 Uiso 1 1 d R U . . .
H24C H 0.041299 -0.009722 0.074975 0.129 Uiso 1 1 d R U . . .
C25 C 0.1426(9) 0.1045(7) 0.2479(6) 0.103(5) Uiso 1 1 d . . . . .
H25A H 0.126282 0.134054 0.267749 0.155 Uiso 1 1 d R U . . .
H25B H 0.188892 0.118294 0.243700 0.155 Uiso 1 1 d R U . . .
H25C H 0.141993 0.079439 0.261166 0.155 Uiso 1 1 d R U . . .
C26 C 0.2436(11) -0.0985(9) 0.1276(7) 0.135(7) Uiso 1 1 d . . . . .
H26A H 0.234769 -0.126113 0.138670 0.202 Uiso 1 1 d R U . . .
H26B H 0.254045 -0.063442 0.152874 0.202 Uiso 1 1 d R U . . .
H26C H 0.282011 -0.101185 0.111068 0.202 Uiso 1 1 d R U . . .
C27 C 0.3293(7) 0.1039(5) 0.0973(5) 0.072(4) Uiso 1 1 d . . . . .
H27A H 0.339559 0.142737 0.111446 0.108 Uiso 1 1 d R U . . .
H27B H 0.362863 0.093235 0.077833 0.108 Uiso 1 1 d R U . . .
H27C H 0.330597 0.090761 0.120323 0.108 Uiso 1 1 d R U . . .
C28 C 0.5755(12) -0.0995(9) 0.3526(8) 0.148(8) Uiso 1 1 d . . . . .
H28A H 0.576294 -0.125394 0.322402 0.222 Uiso 1 1 d R U . . .
H28B H 0.547278 -0.117437 0.368125 0.222 Uiso 1 1 d R U . . .
H28C H 0.621622 -0.083483 0.368982 0.222 Uiso 1 1 d R U . . .
C29 C 0.3966(10) -0.1837(8) 0.3146(7) 0.129(7) Uiso 1 1 d . . . . .
H29A H 0.406748 -0.171825 0.346904 0.194 Uiso 1 1 d R U . . .
H29B H 0.420240 -0.210422 0.299232 0.194 Uiso 1 1 d R U . . .
H29C H 0.347800 -0.199212 0.305030 0.194 Uiso 1 1 d R U . . .
C30 C 0.5131(11) -0.1946(8) 0.2311(7) 0.131(7) Uiso 1 1 d . . . . .
H30A H 0.528505 -0.220204 0.206065 0.197 Uiso 1 1 d R U . . .
H30B H 0.486778 -0.213102 0.246905 0.197 Uiso 1 1 d R U . . .
H30C H 0.552384 -0.167142 0.251543 0.197 Uiso 1 1 d R U . . .
C31 C 0.6097(11) -0.1801(8) 0.1466(7) 0.136(7) Uiso 1 1 d . . . . .
H31A H 0.579963 -0.211144 0.148515 0.203 Uiso 1 1 d R U . . .
H31B H 0.655428 -0.173041 0.161241 0.203 Uiso 1 1 d R U . . .
H31C H 0.610887 -0.187171 0.115157 0.203 Uiso 1 1 d R U . . .
C32 C 0.6743(12) -0.0988(9) 0.2607(8) 0.153(9) Uiso 1 1 d . . . . .
H32A H 0.718717 -0.088709 0.278255 0.230 Uiso 1 1 d R U . . .
H32B H 0.667660 -0.133152 0.235002 0.230 Uiso 1 1 d R U . . .
H32C H 0.638981 -0.101644 0.279265 0.230 Uiso 1 1 d R U . . .
C33 C 0.7344(12) 0.0102(9) 0.3738(8) 0.150(8) Uiso 1 1 d . . . . .
H33A H 0.731447 -0.025067 0.372664 0.225 Uiso 1 1 d R U . . .
H33B H 0.733633 0.035013 0.404450 0.225 Uiso 1 1 d R U . . .
H33C H 0.776676 0.022797 0.364022 0.225 Uiso 1 1 d R U . . .
C34 C 0.6314(7) 0.0537(5) 0.2241(5) 0.075(4) Uiso 1 1 d . . . . .
H34A H 0.618547 0.040757 0.191875 0.113 Uiso 1 1 d R U . . .
H34B H 0.668633 0.086443 0.235036 0.113 Uiso 1 1 d R U . . .
H34C H 0.592587 0.061040 0.239236 0.113 Uiso 1 1 d R U . . .
C35 C 0.3538(12) -0.1120(10) 0.1737(8) 0.156(9) Uiso 1 1 d . . . . .
H35A H 0.308942 -0.122504 0.181593 0.234 Uiso 1 1 d R U . . .
H35B H 0.349965 -0.122732 0.141502 0.234 Uiso 1 1 d R U . . .
H35C H 0.372310 -0.073330 0.189496 0.234 Uiso 1 1 d R U . . .
C36 C 0.4634(9) 0.0493(7) 0.3744(6) 0.110(6) Uiso 1 1 d . . . . .
H36A H 0.494800 0.077731 0.369854 0.165 Uiso 1 1 d R U . . .
H36B H 0.453362 0.063293 0.405060 0.165 Uiso 1 1 d R U . . .
H36C H 0.421461 0.036103 0.353485 0.165 Uiso 1 1 d R U . . .
C37 C 0.1735(7) 0.5270(6) 0.9354(5) 0.067(3) Uiso 1 1 d . . . . .
C38 C 0.1442(6) 0.5608(5) 0.9216(4) 0.064(3) Uiso 1 1 d . . . . .
C39 C 0.0803(6) 0.5437(5) 0.8977(4) 0.060(3) Uiso 1 1 d . . . . .
H39 H 0.051837 0.509978 0.892977 0.072 Uiso 1 1 d R U . . .
C40 C 0.0553(6) 0.5764(5) 0.8822(4) 0.059(3) Uiso 1 1 d . . . . .
C41 C 0.0963(6) 0.6272(5) 0.8921(4) 0.062(3) Uiso 1 1 d . . . . .
H41 H 0.080574 0.649339 0.881369 0.074 Uiso 1 1 d R U . . .
C42 C 0.1602(7) 0.6453(5) 0.9150(4) 0.069(3) Uiso 1 1 d . . . . .
C43 C 0.1848(7) 0.6141(5) 0.9304(4) 0.063(3) Uiso 1 1 d . . . . .
H43 H 0.228697 0.627566 0.947231 0.076 Uiso 1 1 d R U . . .
C44 C -0.0115(6) 0.5563(5) 0.8569(4) 0.061(3) Uiso 1 1 d . . . . .
C45 C 0.2028(5) 0.7043(3) 0.9298(4) 0.086(4) Uiso 1 1 d G . . . .
C46 C 0.1895(5) 0.7291(5) 0.9033(3) 0.121(6) Uiso 1 1 d G . . . .
H46 H 0.150366 0.713252 0.881306 0.145 Uiso 1 1 d R U . . .
C47 C 0.2333(6) 0.7772(5) 0.9090(4) 0.123(6) Uiso 1 1 d G . . . .
H47 H 0.224164 0.794141 0.890924 0.147 Uiso 1 1 d R U . . .
C48 C 0.2905(5) 0.8004(3) 0.9412(4) 0.085(4) Uiso 1 1 d G . . . .
C49 C 0.3038(4) 0.7755(4) 0.9677(3) 0.080 Uiso 1 1 d G U . . .
H49 H 0.342935 0.791416 0.989742 0.096 Uiso 1 1 d R U . . .
C50 C 0.2600(5) 0.7275(4) 0.9620(3) 0.080 Uiso 1 1 d G U . . .
H50 H 0.269141 0.710522 0.980128 0.096 Uiso 1 1 d R U . . .
C51 C 0.4046(11) 0.8572(8) 0.9524(7) 0.124(7) Uiso 1 1 d . . . . .
H51 H 0.420104 0.833981 0.961861 0.148 Uiso 1 1 d R U . . .
C52 C 0.3431(7) 0.8484(5) 0.9416(4) 0.068(3) Uiso 1 1 d . . . . .
C53 C 0.3251(8) 0.8907(6) 0.9399(5) 0.079(4) Uiso 1 1 d . . . . .
H53 H 0.278521 0.889642 0.938561 0.095 Uiso 1 1 d R U . . .
C54 C 0.3710(7) 0.9330(6) 0.9372(4) 0.072(4) Uiso 1 1 d . . . . .
H54 H 0.355671 0.961600 0.936705 0.087 Uiso 1 1 d R U . . .
C55 C 0.4341(6) 0.9361(5) 0.9360(4) 0.057(3) Uiso 1 1 d . . . . .
C56 C 0.4562(10) 0.8995(7) 0.9479(6) 0.108(6) Uiso 1 1 d . . . . .
H56 H 0.503295 0.905030 0.955056 0.129 Uiso 1 1 d R U . . .
C57 C 0.5999(6) 1.0311(5) 0.9376(4) 0.057(3) Uiso 1 1 d . . . . .
C58 C 0.5531(6) 0.9928(5) 0.9453(4) 0.058(3) Uiso 1 1 d . . . . .
H58 H 0.568259 0.975420 0.961325 0.070 Uiso 1 1 d R U . . .
C59 C 0.4838(6) 0.9793(5) 0.9299(4) 0.056(3) Uiso 1 1 d . . . . .
C60 C 0.4622(6) 1.0041(5) 0.9070(4) 0.056(3) Uiso 1 1 d . . . . .
H60 H 0.415842 0.994081 0.894926 0.067 Uiso 1 1 d R U . . .
C61 C 0.5099(6) 1.0452(4) 0.9005(4) 0.053(3) Uiso 1 1 d . . . . .
C62 C 0.5765(6) 1.0573(5) 0.9161(4) 0.055(3) Uiso 1 1 d . . . . .
H62 H 0.608208 1.083610 0.910940 0.066 Uiso 1 1 d R U . . .
C63 C 0.6716(6) 1.0409(5) 0.9513(4) 0.057(3) Uiso 1 1 d . . . . .
C64 C 0.4842(7) 1.0702(5) 0.8728(4) 0.061(3) Uiso 1 1 d . . . . .
C65 C 0.1201(7) 0.2676(6) 0.7621(5) 0.071(4) Uiso 1 1 d . . . . .
C66 C -0.0667(7) 0.2976(6) 0.6835(5) 0.074(4) Uiso 1 1 d . . . . .
C67 C 0.0267(7) 0.2801(5) 0.7203(5) 0.071(4) Uiso 1 1 d . . . . .
H67 H 0.011790 0.297196 0.747891 0.085 Uiso 1 1 d R U . . .
C68 C 0.0817(7) 0.2603(5) 0.7193(4) 0.069(3) Uiso 1 1 d . . . . .
C69 C 0.1023(7) 0.2342(5) 0.6774(4) 0.072(4) Uiso 1 1 d . . . . .
H69 H 0.141313 0.221603 0.676460 0.086 Uiso 1 1 d R U . . .
C70 C 0.0660(7) 0.2259(5) 0.6381(4) 0.067(3) Uiso 1 1 d . . . . .
C71 C 0.0136(7) 0.2482(5) 0.6409(5) 0.068(3) Uiso 1 1 d . . . . .
H71 H -0.008932 0.245511 0.614252 0.082 Uiso 1 1 d R U . . .
C72 C -0.0080(7) 0.2758(5) 0.6813(4) 0.066(3) Uiso 1 1 d . . . . .
C73 C 0.0877(7) 0.1980(4) 0.5941(3) 0.074(4) Uiso 1 1 d G . . . .
C74 C 0.1540(6) 0.1951(5) 0.5913(3) 0.175(10) Uiso 1 1 d G . . . .
H74 H 0.187042 0.213097 0.617262 0.209 Uiso 1 1 d R U . . .
C75 C 0.1719(5) 0.1660(5) 0.5505(4) 0.166(9) Uiso 1 1 d G . . . .
H75 H 0.217137 0.164052 0.548535 0.199 Uiso 1 1 d R U . . .
C76 C 0.1235(6) 0.1397(4) 0.5125(3) 0.075(4) Uiso 1 1 d G . . . .
C77 C 0.0572(6) 0.1426(5) 0.5153(3) 0.139(8) Uiso 1 1 d G . . . .
H77 H 0.024161 0.124603 0.489331 0.167 Uiso 1 1 d R U . . .
C78 C 0.0393(5) 0.1717(5) 0.5561(4) 0.138(7) Uiso 1 1 d G . . . .
H78 H -0.005933 0.173651 0.558060 0.165 Uiso 1 1 d R U . . .
C79 C 0.1442(6) 0.1067(4) 0.4678(3) 0.071(4) Uiso 1 1 d G . . . .
C80 C 0.2026(6) 0.0901(5) 0.4665(3) 0.136(7) Uiso 1 1 d G . . . .
H80 H 0.230904 0.099474 0.493420 0.163 Uiso 1 1 d R U . . .
C81 C 0.2197(5) 0.0596(5) 0.4258(4) 0.145(8) Uiso 1 1 d G . . . .
H81 H 0.259570 0.048219 0.424894 0.174 Uiso 1 1 d R U . . .
C82 C 0.1783(6) 0.0458(4) 0.3863(3) 0.060(3) Uiso 1 1 d G . . . .
C83 C 0.1199(6) 0.0625(5) 0.3876(3) 0.169(10) Uiso 1 1 d G . . . .
H83 H 0.091644 0.053101 0.360676 0.203 Uiso 1 1 d R U . . .
C84 C 0.1029(5) 0.0930(5) 0.4283(4) 0.162(9) Uiso 1 1 d G . . . .
H84 H 0.062978 0.104349 0.429207 0.194 Uiso 1 1 d R U . . .
C85 C 0.1958(6) 0.0103(5) 0.3417(4) 0.058(3) Uiso 1 1 d . . . . .
C86 C 0.2495(6) -0.0133(5) 0.3391(4) 0.056(3) Uiso 1 1 d . . . . .
H86 H 0.276891 -0.006341 0.365641 0.067 Uiso 1 1 d R U . . .
C87 C 0.2623(6) -0.0468(4) 0.2980(4) 0.053(3) Uiso 1 1 d . . . . .
C88 C 0.2240(6) -0.0559(4) 0.2595(4) 0.053(3) Uiso 1 1 d . . . . .
H88 H 0.231115 -0.080167 0.231512 0.064 Uiso 1 1 d R U . . .
C89 C 0.1724(5) -0.0317(4) 0.2617(4) 0.050(3) Uiso 1 1 d . . . . .
C90 C 0.1586(6) 0.0010(4) 0.3016(4) 0.053(3) Uiso 1 1 d . . . . .
H90 H 0.121570 0.015731 0.302308 0.064 Uiso 1 1 d R U . . .
C91 C 0.3197(6) -0.0712(5) 0.2976(4) 0.054(3) Uiso 1 1 d . . . . .
C92 C 0.1310(6) -0.0398(4) 0.2192(4) 0.049(3) Uiso 1 1 d . . . . .
C93 C 0.0025(7) 0.5166(6) 0.6386(5) 0.070(4) Uiso 1 1 d . . . . .
C94 C 0.2497(9) 0.6103(7) 0.6915(6) 0.096(5) Uiso 1 1 d . . . . .
C95 C 0.1253(5) 0.5640(3) 0.6641(3) 0.079(4) Uiso 1 1 d G . . . .
H95 H 0.114278 0.586875 0.691363 0.095 Uiso 1 1 d R U . . .
C96 C 0.0742(3) 0.5243(4) 0.6313(3) 0.072(4) Uiso 1 1 d G . . . .
C97 C 0.0903(5) 0.4902(3) 0.5917(3) 0.100(5) Uiso 1 1 d G . . . .
H97 H 0.055429 0.462980 0.569283 0.120 Uiso 1 1 d R U . . .
C98 C 0.1574(5) 0.4958(4) 0.5850(3) 0.108(6) Uiso 1 1 d G . . . .
C99 C 0.2084(4) 0.5356(4) 0.6178(3) 0.090(5) Uiso 1 1 d G . . . .
H99 H 0.254308 0.539421 0.613193 0.108 Uiso 1 1 d R U . . .
C100 C 0.1924(4) 0.5697(3) 0.6574(3) 0.076(4) Uiso 1 1 d G . . . .
C101 C 0.1814(8) 0.4671(7) 0.5429(4) 0.161(9) Uiso 1 1 d G . . . .
C102 C 0.1447(7) 0.4140(8) 0.5205(6) 0.195(12) Uiso 1 1 d G . . . .
H102 H 0.108275 0.399790 0.532656 0.233 Uiso 1 1 d R U . . .
C103 C 0.1611(8) 0.3818(5) 0.4802(6) 0.213(13) Uiso 1 1 d G . . . .
H103 H 0.136032 0.345573 0.464899 0.255 Uiso 1 1 d R U . . .
C104 C 0.2144(7) 0.4027(5) 0.4624(4) 0.179(10) Uiso 1 1 d G . . . .
C105 C 0.2511(6) 0.4557(6) 0.4848(5) 0.150 Uiso 1 1 d G U . . .
H105 H 0.287521 0.469952 0.472662 0.180 Uiso 1 1 d R U . . .
C106 C 0.2346(8) 0.4879(5) 0.5251(5) 0.150 Uiso 1 1 d G U . . .
H106 H 0.259772 0.524169 0.540415 0.180 Uiso 1 1 d R U . . .
C107 C 0.2393(7) 0.3700(4) 0.4177(5) 0.164(9) Uiso 1 1 d G . . . .
C108 C 0.2038(7) 0.3562(6) 0.3762(6) 0.184 Uiso 1 1 d G U . . .
H108 H 0.163652 0.366464 0.374226 0.221 Uiso 1 1 d R U . . .
C109 C 0.2272(9) 0.3273(6) 0.3376(5) 0.217(13) Uiso 1 1 d G . . . .
H109 H 0.202970 0.317802 0.309212 0.261 Uiso 1 1 d R U . . .
C110 C 0.2860(9) 0.3122(4) 0.3405(5) 0.128(7) Uiso 1 1 d G . . . .
C111 C 0.3215(7) 0.3260(6) 0.3820(6) 0.159 Uiso 1 1 d G U . . .
H111 H 0.361690 0.315737 0.383924 0.191 Uiso 1 1 d R U . . .
C112 C 0.2981(7) 0.3549(6) 0.4206(5) 0.180 Uiso 1 1 d G U . . .
H112 H 0.322370 0.364401 0.448940 0.216 Uiso 1 1 d R U . . .
C113 C 0.3062(5) 0.2827(4) 0.2966(3) 0.092(5) Uiso 1 1 d G . . . .
C114 C 0.2575(4) 0.2470(4) 0.2602(3) 0.100(5) Uiso 1 1 d G . . . .
H114 H 0.211067 0.239884 0.263712 0.120 Uiso 1 1 d R U . . .
C115 C 0.2766(4) 0.2218(3) 0.2189(3) 0.073(4) Uiso 1 1 d G . . . .
C116 C 0.3445(4) 0.2323(3) 0.2138(2) 0.070(4) Uiso 1 1 d G . . . .
H116 H 0.357512 0.214996 0.185520 0.084 Uiso 1 1 d R U . . .
C117 C 0.3932(3) 0.2679(4) 0.2501(3) 0.076(4) Uiso 1 1 d G . . . .
C118 C 0.3741(5) 0.2932(4) 0.2915(3) 0.100(5) Uiso 1 1 d G . . . .
H118 H 0.407416 0.317590 0.316298 0.120 Uiso 1 1 d R U . . .
C119 C 0.2242(6) 0.1833(5) 0.1825(4) 0.055(3) Uiso 1 1 d . . . . .
C120 C 0.4677(10) 0.2773(8) 0.2484(6) 0.104(5) Uiso 1 1 d . . . . .
C121 C 0.5052(3) 0.3195(2) 0.52807(16) 0.080 Uiso 1 1 d DG U . . .
C122 C 0.5453(4) 0.2863(3) 0.52730(18) 0.080 Uiso 1 1 d DG U . . .
H122 H 0.558180 0.283461 0.553819 0.096 Uiso 1 1 d R U . . .
C123 C 0.5665(4) 0.2574(3) 0.4877(2) 0.080 Uiso 1 1 d DG U . . .
H123 H 0.593868 0.234733 0.487205 0.096 Uiso 1 1 d R U . . .
C124 C 0.5476(3) 0.2616(3) 0.44893(18) 0.080 Uiso 1 1 d DG U . . .
C125 C 0.5076(4) 0.2948(3) 0.44970(17) 0.080 Uiso 1 1 d DG U . . .
H125 H 0.494676 0.297671 0.423178 0.096 Uiso 1 1 d R U . . .
C126 C 0.4864(4) 0.3237(3) 0.4893(2) 0.080 Uiso 1 1 d DG U . . .
H126 H 0.458986 0.346399 0.489788 0.096 Uiso 1 1 d R U . . .
C127 C 0.5756(3) 0.2312(4) 0.4061(3) 0.112(6) Uiso 1 1 d D . . . .
C128 C 0.5919(5) 0.1868(6) 0.3974(5) 0.101(5) Uiso 1 1 d . . . . .
H128 H 0.586883 0.173080 0.419230 0.122 Uiso 1 1 d R U . . .
C129 C 0.6167(6) 0.1595(5) 0.3599(5) 0.077(4) Uiso 1 1 d . . . . .
C130 C 0.6239(5) 0.1807(5) 0.3294(5) 0.075(4) Uiso 1 1 d . . . . .
H130 H 0.639249 0.162126 0.302322 0.090 Uiso 1 1 d R U . . .
C131 C 0.6090(6) 0.2265(5) 0.3371(5) 0.075(4) Uiso 1 1 d . . . . .
C132 C 0.5845(6) 0.2523(7) 0.3757(6) 0.110(6) Uiso 1 1 d . . . . .
H132 H 0.574139 0.284959 0.381843 0.133 Uiso 1 1 d R U . . .
C133 C 0.6346(6) 0.1091(5) 0.3504(5) 0.068(3) Uiso 1 1 d . . . . .
C134 C 0.6150(8) 0.2536(8) 0.3052(6) 0.102(5) Uiso 1 1 d . . . . .
C135 C 0.60537(15) 0.4183(3) 0.2499(3) 0.120 Uiso 1 1 d D U . . .
C136 C 0.57020(18) 0.5459(4) 0.1870(3) 0.123 Uiso 1 1 d D U . . .
C137 C 0.558735 0.561373 0.265024 0.124 Uiso 1 1 d D . . . .
H137 H 0.546999 0.592963 0.268924 0.149 Uiso 1 1 d R U . . .
C138 C 0.572340 0.529308 0.223680 0.085 Uiso 1 1 d D . . . .
C139 C 0.587741 0.482251 0.217243 0.091 Uiso 1 1 d . . . . .
H139 H 0.597040 0.460337 0.188985 0.109 Uiso 1 1 d R U . . .
C140 C 0.589538 0.467258 0.252150 0.092 Uiso 1 1 d D . . . .
C141 C 0.575933 0.499323 0.293494 0.140 Uiso 1 1 d D . . . .
H141 H 0.577160 0.489074 0.317352 0.168 Uiso 1 1 d R U . . .
C142 C 0.560532 0.546380 0.299932 0.118 Uiso 1 1 d D U . . .
C143 C 0.544483 0.582035 0.345451 0.120 Uiso 1 1 d D U . . .
C144 C 0.483000 0.594454 0.347516 0.120 Uiso 1 1 d D U . . .
H144 H 0.451451 0.580905 0.321128 0.144 Uiso 1 1 calc R U . . .
C145 C 0.467678 0.626696 0.388189 0.120 Uiso 1 1 d D U . . .
H145 H 0.425657 0.635183 0.389599 0.144 Uiso 1 1 calc R U . . .
C146 C 0.513839 0.646520 0.426799 0.120 Uiso 1 1 d . U . . .
C147 C 0.575323 0.634102 0.424735 0.120 Uiso 1 1 d D U . . .
H147 H 0.606872 0.647651 0.451123 0.144 Uiso 1 1 calc R U . . .
C148 C 0.590645 0.601860 0.384061 0.120 Uiso 1 1 d D U . . .
H148 H 0.632667 0.593373 0.382650 0.144 Uiso 1 1 calc R U . . .
N1S N 0.3999(6) 0.0894(5) 0.2378(4) 0.084(3) Uiso 1 1 d . . . . .
C1S C 0.3484(8) 0.0568(6) 0.2547(5) 0.090(5) Uiso 1 1 d . . . . .
H1S1 H 0.303424 0.044796 0.237219 0.135 Uiso 1 1 d R U . . .
H1S2 H 0.346000 0.077210 0.286227 0.135 Uiso 1 1 d R U . . .
H1S3 H 0.364330 0.025876 0.251221 0.135 Uiso 1 1 d R U . . .
C2S C 0.4626(9) 0.1185(7) 0.2737(6) 0.112(6) Uiso 1 1 d . . . . .
H2S1 H 0.481345 0.092635 0.278892 0.168 Uiso 1 1 d R U . . .
H2S2 H 0.448667 0.140994 0.301180 0.168 Uiso 1 1 d R U . . .
H2S3 H 0.496991 0.140708 0.264443 0.168 Uiso 1 1 d R U . . .
C3S C 0.3700(8) 0.1320(6) 0.2367(6) 0.097(5) Uiso 1 1 d . . . . .
H3S1 H 0.405714 0.161002 0.235934 0.146 Uiso 1 1 d R U . . .
H3S2 H 0.346211 0.146162 0.262017 0.146 Uiso 1 1 d R U . . .
H3S3 H 0.338027 0.115118 0.208909 0.146 Uiso 1 1 d R U . . .
C4S C 0.4149(8) 0.0557(6) 0.1956(5) 0.086(4) Uiso 1 1 d . . . . .
H4S1 H 0.381173 0.052205 0.172129 0.129 Uiso 1 1 d R U . . .
H4S2 H 0.413105 0.020391 0.193907 0.129 Uiso 1 1 d R U . . .
H4S3 H 0.460016 0.072135 0.191440 0.129 Uiso 1 1 d R U . . .
N2S N 0.8290(6) 0.5340(5) 0.2508(4) 0.081(3) Uiso 1 1 d . . . . .
C5S C 0.8484(9) 0.5038(7) 0.2080(5) 0.101(5) Uiso 1 1 d . . . . .
H5S1 H 0.888033 0.491911 0.212113 0.151 Uiso 1 1 d R U . . .
H5S2 H 0.859053 0.527096 0.192733 0.151 Uiso 1 1 d R U . . .
H5S3 H 0.810513 0.472918 0.190039 0.151 Uiso 1 1 d R U . . .
C6S C 0.7529(8) 0.5235(7) 0.2419(6) 0.104(5) Uiso 1 1 d . . . . .
H6S1 H 0.740255 0.547836 0.269119 0.156 Uiso 1 1 d R U . . .
H6S2 H 0.729032 0.486760 0.235594 0.156 Uiso 1 1 d R U . . .
H6S3 H 0.740620 0.531166 0.216904 0.156 Uiso 1 1 d R U . . .
C7S C 0.8461(9) 0.5140(7) 0.2832(6) 0.102(5) Uiso 1 1 d . . . . .
H7S1 H 0.827804 0.529094 0.311024 0.153 Uiso 1 1 d R U . . .
H7S2 H 0.895428 0.522872 0.289653 0.153 Uiso 1 1 d R U . . .
H7S3 H 0.827380 0.475248 0.269193 0.153 Uiso 1 1 d R U . . .
C8S C 0.8653(9) 0.5909(7) 0.2673(6) 0.102(5) Uiso 1 1 d . . . . .
H8S1 H 0.849408 0.612483 0.294286 0.154 Uiso 1 1 d R U . . .
H8S2 H 0.858092 0.602710 0.243994 0.154 Uiso 1 1 d R U . . .
H8S3 H 0.913634 0.594910 0.273970 0.154 Uiso 1 1 d R U . . .
N3S N 0.8197(6) 0.0308(5) 0.1535(4) 0.078(3) Uiso 1 1 d . . . . .
C9S C 0.7541(7) 0.0352(6) 0.1366(5) 0.076(4) Uiso 1 1 d . . . . .
H9S1 H 0.758798 0.041259 0.109735 0.114 Uiso 1 1 d R U . . .
H9S2 H 0.741753 0.064948 0.159544 0.114 Uiso 1 1 d R U . . .
H9S3 H 0.718692 0.002140 0.129473 0.114 Uiso 1 1 d R U . . .
C10S C 0.8273(9) -0.0213(7) 0.1270(6) 0.100(5) Uiso 1 1 d . . . . .
H10D H 0.816971 -0.029603 0.095346 0.149 Uiso 1 1 d R U . . .
H10E H 0.796154 -0.047817 0.133854 0.149 Uiso 1 1 d R U . . .
H10F H 0.873863 -0.021811 0.133499 0.149 Uiso 1 1 d R U . . .
C11S C 0.8782(10) 0.0715(8) 0.1505(7) 0.128(7) Uiso 1 1 d . . . . .
H11D H 0.919588 0.077423 0.169497 0.192 Uiso 1 1 d R U . . .
H11E H 0.864545 0.104578 0.160311 0.192 Uiso 1 1 d R U . . .
H11F H 0.886454 0.060463 0.119478 0.192 Uiso 1 1 d R U . . .
C12S C 0.8215(9) 0.0432(7) 0.2018(6) 0.109(6) Uiso 1 1 d . . . . .
H12D H 0.786192 0.014737 0.203567 0.163 Uiso 1 1 d R U . . .
H12E H 0.813548 0.077644 0.219811 0.163 Uiso 1 1 d R U . . .
H12F H 0.865781 0.042536 0.213129 0.163 Uiso 1 1 d R U . . .
N4S N 0.3293(8) 0.6553(6) 0.1525(5) 0.117(5) Uiso 1 1 d D . . . .
C13S C 0.3308(15) 0.5997(8) 0.1239(9) 0.197(12) Uiso 1 1 d D . . . .
H13D H 0.324061 0.575636 0.138595 0.296 Uiso 1 1 d R U . . .
H13E H 0.371849 0.598302 0.109924 0.296 Uiso 1 1 d R U . . .
H13F H 0.291829 0.588649 0.101034 0.296 Uiso 1 1 d R U . . .
C14S C 0.3868(9) 0.6890(8) 0.1413(7) 0.139 Uiso 1 1 d D U . . .
H14D H 0.428929 0.680971 0.147301 0.209 Uiso 1 1 calc R U . . .
H14E H 0.378299 0.681295 0.109673 0.209 Uiso 1 1 calc R U . . .
H14F H 0.390886 0.726630 0.159578 0.209 Uiso 1 1 calc R U . . .
C15S C 0.3391(11) 0.6646(9) 0.2000(7) 0.138(7) Uiso 1 1 d . . . . .
H15D H 0.345273 0.633199 0.202977 0.207 Uiso 1 1 d R U . . .
H15E H 0.299714 0.673820 0.213610 0.207 Uiso 1 1 d R U . . .
H15F H 0.379454 0.694531 0.215088 0.207 Uiso 1 1 d R U . . .
C16S C 0.2667(13) 0.6670(11) 0.1436(9) 0.180(11) Uiso 1 1 d . . . . .
H16D H 0.241110 0.634454 0.118060 0.271 Uiso 1 1 d R U . . .
H16E H 0.268269 0.697755 0.137176 0.271 Uiso 1 1 d R U . . .
H16F H 0.244478 0.670801 0.169999 0.271 Uiso 1 1 d R U . . .
O1 O -0.0930(4) 0.4859(3) 0.7648(3) 0.058(2) Uani 1 1 d . . . . .
O2 O -0.1104(4) 0.3982(3) 0.7060(3) 0.064(2) Uani 1 1 d . . . . .
O3 O -0.0855(4) 0.4735(3) 0.6891(3) 0.069(2) Uani 1 1 d . . . . .
O4 O 0.0011(4) 0.4589(4) 0.7302(3) 0.077(3) Uani 1 1 d . . . . .
O5 O -0.1714(4) 0.5244(3) 0.8176(3) 0.071(3) Uani 1 1 d . . . . .
O6 O -0.1275(5) 0.6242(4) 0.8199(4) 0.098(3) Uani 1 1 d . . . . .
O7 O -0.0434(4) 0.5837(3) 0.7565(3) 0.073(2) Uani 1 1 d . . . . .
O8 O -0.1640(4) 0.5418(4) 0.7377(4) 0.089(3) Uani 1 1 d . . . . .
O9 O -0.1111(6) 0.6056(4) 0.6936(4) 0.101(3) Uani 1 1 d . . . . .
O10 O -0.1571(5) 0.4985(4) 0.6418(4) 0.085(3) Uani 1 1 d . . . . .
O11 O -0.1611(5) 0.4090(4) 0.5637(4) 0.098(3) Uani 1 1 d . . . . .
O12 O -0.0913(4) 0.3742(4) 0.6146(3) 0.073(2) Uani 1 1 d . . . . .
O13 O -0.1987(4) 0.3891(4) 0.6340(3) 0.075(3) Uani 1 1 d . . . . .
O14 O -0.2012(5) 0.2835(4) 0.5926(3) 0.091(3) Uani 1 1 d . . . . .
O15 O -0.2134(4) 0.3194(3) 0.6801(3) 0.074(2) Uani 1 1 d . . . . .
O16 O -0.2022(5) 0.3075(4) 0.7580(3) 0.089(3) Uani 1 1 d . . . . .
O17 O -0.0995(4) 0.4036(3) 0.7953(3) 0.065(2) Uani 1 1 d . . . . .
O18 O -0.2079(4) 0.4081(3) 0.7671(3) 0.071(2) Uani 1 1 d . . . . .
O19 O -0.1728(5) 0.4577(3) 0.8591(3) 0.079(3) Uani 1 1 d . . . . .
O20 O 0.2367(4) 0.4360(3) 0.9023(3) 0.059(2) Uani 1 1 d . . . . .
O21 O 0.3248(4) 0.4130(4) 0.8594(3) 0.070(2) Uani 1 1 d . . . . .
O22 O 0.2180(4) 0.3479(3) 0.8433(3) 0.062(2) Uani 1 1 d . . . . .
O23 O 0.2250(5) 0.4222(4) 0.8254(3) 0.077(3) Uani 1 1 d . . . . .
O24 O 0.3367(6) 0.5554(4) 1.0131(4) 0.102(4) Uani 1 1 d . . . . .
O25 O 0.2289(5) 0.4644(4) 0.9843(3) 0.083(3) Uani 1 1 d . . . . .
O26 O 0.0938(6) 0.4183(4) 0.9710(3) 0.097(4) Uani 1 1 d . . . . .
O27 O 0.0980(5) 0.3722(3) 0.8792(3) 0.069(2) Uani 1 1 d . . . . .
O28 O 0.1706(5) 0.3507(3) 0.9244(3) 0.073(2) Uani 1 1 d . . . . .
O29 O 0.0620(5) 0.2657(4) 0.8673(3) 0.090(3) Uani 1 1 d . . . . .
O30 O 0.1887(5) 0.2596(3) 0.8467(3) 0.076(3) Uani 1 1 d . . . . .
O31 O 0.2657(5) 0.2148(4) 0.7850(4) 0.092(3) Uani 1 1 d . . . . .
O32 O 0.3143(5) 0.3145(4) 0.7824(3) 0.084(3) Uani 1 1 d . . . . .
O33 O 0.3333(5) 0.3121(4) 0.8541(3) 0.085(3) Uani 1 1 d . . . . .
O34 O 0.4464(6) 0.3235(5) 0.8144(5) 0.124(4) Uani 1 1 d . . . . .
O35 O 0.4405(5) 0.4121(4) 0.8880(4) 0.096(3) Uani 1 1 d . U . . .
O36 O 0.4832(5) 0.5189(5) 0.9372(5) 0.118(4) Uani 1 1 d . . . . .
O37 O 0.3635(5) 0.4646(4) 0.9543(4) 0.091(3) Uani 1 1 d . . . . .
O38 O 0.3519(5) 0.5247(4) 0.9210(3) 0.081(3) Uani 1 1 d . . . . .
O39 O 0.2040(4) -0.0101(3) 0.0854(2) 0.0460(17) Uani 1 1 d . . . . .
O40 O 0.1340(3) -0.0123(3) 0.1412(2) 0.0452(17) Uani 1 1 d . . . . .
O41 O 0.1682(3) 0.0671(3) 0.1299(2) 0.0494(18) Uani 1 1 d . . . . .
O42 O 0.2501(4) 0.0387(3) 0.1625(3) 0.064(2) Uani 1 1 d . . . . .
O43 O -0.0237(4) 0.0062(3) 0.1999(3) 0.062(2) Uani 1 1 d . . . . .
O44 O 0.0272(4) 0.0324(3) 0.1341(2) 0.0515(18) Uani 1 1 d . . . . .
O45 O 0.0994(4) 0.0798(3) 0.2065(2) 0.0504(18) Uani 1 1 d . . . . .
O46 O 0.0303(4) 0.1390(3) 0.1779(3) 0.071(2) Uani 1 1 d . . . . .
O47 O 0.0960(4) 0.1143(3) 0.1050(3) 0.062(2) Uani 1 1 d . . . . .
O48 O 0.1869(5) 0.1435(4) 0.0558(4) 0.087(3) Uani 1 1 d . . . . .
O49 O 0.2652(4) 0.0815(3) 0.0710(3) 0.058(2) Uani 1 1 d . . . . .
O50 O 0.1471(4) 0.0366(3) 0.0366(3) 0.063(2) Uani 1 1 d . . . . .
O51 O 0.2373(5) 0.0120(4) -0.0222(3) 0.079(3) Uani 1 1 d . . . . .
O52 O 0.1755(4) -0.0674(3) 0.0014(2) 0.064(2) Uani 1 1 d . . . . .
O53 O 0.1689(5) -0.1609(4) 0.0083(3) 0.086(3) Uani 1 1 d . . . . .
O54 O 0.1883(4) -0.1016(3) 0.1029(3) 0.059(2) Uani 1 1 d . . . . .
O55 O 0.0902(4) -0.1020(3) 0.0586(2) 0.056(2) Uani 1 1 d . . . . .
O56 O 0.0620(5) -0.1622(3) 0.1073(3) 0.070(2) Uani 1 1 d . . . . .
O57 O 0.0183(3) -0.0713(3) 0.1359(2) 0.0501(18) Uani 1 1 d . . . . .
O58 O 0.5285(4) -0.0677(3) 0.2188(3) 0.059(2) Uani 1 1 d . . . . .
O59 O 0.5697(4) -0.0056(3) 0.2957(3) 0.063(2) Uani 1 1 d . . . . .
O60 O 0.4629(4) -0.0696(3) 0.2770(3) 0.054(2) Uani 1 1 d . . . . .
O61 O 0.4769(4) 0.0035(3) 0.2551(3) 0.072(2) Uani 1 1 d . . . . .
O62 O 0.5464(4) -0.0641(4) 0.3492(3) 0.077(3) Uani 1 1 d . . . . .
O63 O 0.4932(4) 0.0085(4) 0.3689(3) 0.068(2) Uani 1 1 d . . . . .
O64 O 0.4317(5) -0.0757(4) 0.3902(3) 0.084(3) Uani 1 1 d . . . . .
O65 O 0.4177(5) -0.1432(3) 0.3003(3) 0.078(3) Uani 1 1 d . . . . .
O66 O 0.3376(5) -0.2085(4) 0.2218(4) 0.090(3) Uani 1 1 d . . . . .
O67 O 0.4721(5) -0.1709(4) 0.2158(3) 0.080(3) Uani 1 1 d . . . . .
O68 O 0.3949(4) -0.1360(3) 0.1869(3) 0.064(2) Uani 1 1 d . . . . .
O69 O 0.4542(5) -0.2084(3) 0.1230(3) 0.084(3) Uani 1 1 d . . . . .
O70 O 0.5767(5) -0.1394(3) 0.1660(3) 0.074(3) Uani 1 1 d . . . . .
O71 O 0.6944(4) -0.0700(4) 0.1655(3) 0.075(3) Uani 1 1 d . . . . .
O72 O 0.6654(5) -0.0590(3) 0.2491(3) 0.073(3) Uani 1 1 d . . . . .
O73 O 0.6511(4) 0.0130(3) 0.2311(3) 0.063(2) Uani 1 1 d . . . . .
O74 O 0.7622(5) 0.0381(4) 0.2952(4) 0.093(3) Uani 1 1 d . . . . .
O75 O 0.6744(4) 0.0043(4) 0.3446(3) 0.080(3) Uani 1 1 d . . . . .
O76 O 0.6158(6) 0.0256(5) 0.4204(4) 0.109(4) Uani 1 1 d . . . . .
O77 O -0.0480(4) 0.5120(3) 0.8541(3) 0.064(2) Uani 1 1 d . . . . .
O78 O -0.0304(4) 0.5843(3) 0.8405(3) 0.069(2) Uani 1 1 d . . . . .
O79 O -0.0128(4) 0.5531(4) 0.6689(3) 0.076(3) Uani 1 1 d . . . . .
O80 O -0.0368(4) 0.4721(4) 0.6114(3) 0.077(3) Uani 1 1 d . . . . .
O81 O -0.0911(5) 0.2978(3) 0.6483(3) 0.073(2) Uani 1 1 d . . . . .
O82 O -0.0883(5) 0.3140(3) 0.7207(3) 0.073(2) Uani 1 1 d . . . . .
O83 O 0.2327(5) 0.5430(3) 0.9529(3) 0.070(2) Uani 1 1 d . . . . .
O84 O 0.1329(4) 0.4823(3) 0.9292(3) 0.068(2) Uani 1 1 d . . . . .
O85 O 0.0924(4) 0.2837(3) 0.7967(3) 0.068(2) Uani 1 1 d . . . . .
O86 O 0.1760(5) 0.2566(3) 0.7605(3) 0.069(2) Uani 1 1 d . . . . .
O87 O 0.6888(4) 1.0093(3) 0.9653(2) 0.055(2) Uani 1 1 d . . . . .
O88 O 0.7135(4) 1.0789(3) 0.9485(2) 0.058(2) Uani 1 1 d . . . . .
O89 O 0.5262(4) 1.1085(3) 0.8712(3) 0.064(2) Uani 1 1 d . . . . .
O90 O 0.4245(4) 1.0514(3) 0.8548(3) 0.063(2) Uani 1 1 d . . . . .
O91 O 0.2412(8) 0.6157(7) 0.7340(6) 0.162(6) Uiso 1 1 d . . . . .
O92 O 0.3047(5) 0.6172(4) 0.6837(4) 0.095(3) Uani 1 1 d . . . . .
O93 O 0.5916(4) 0.4018(3) 0.2786(3) 0.086(3) Uiso 1 1 d D . . . .
O94 O 0.6408(4) 0.3991(4) 0.2196(3) 0.098 Uiso 1 1 d D U . . .
O95 O 0.5708(5) 0.5121(4) 0.1480(3) 0.091(3) Uiso 1 1 d D . . . .
O96 O 0.5789(5) 0.5957(4) 0.1990(4) 0.097(3) Uiso 1 1 d D . . . .
O97 O 0.1671(4) 0.1673(3) 0.1930(3) 0.066(2) Uani 1 1 d . . . . .
O98 O 0.2384(4) 0.1674(3) 0.1431(3) 0.064(2) Uani 1 1 d . . . . .
O99 O 0.4852(7) 0.2333(6) 0.2221(5) 0.127(4) Uiso 1 1 d . . . . .
O100 O 0.5071(5) 0.3150(4) 0.2760(3) 0.082(3) Uani 1 1 d . . . . .
O101 O 0.0944(4) -0.0100(3) 0.2230(2) 0.0532(19) Uani 1 1 d . . . . .
O102 O 0.1358(4) -0.0782(3) 0.1833(2) 0.0511(18) Uani 1 1 d . . . . .
O103 O 0.3596(4) -0.0546(3) 0.3326(3) 0.063(2) Uani 1 1 d . . . . .
O104 O 0.3214(4) -0.1087(3) 0.2596(3) 0.056(2) Uani 1 1 d . . . . .
O105 O 0.6099(5) 0.2951(4) 0.3152(3) 0.087(3) Uani 1 1 d . . . . .
O106 O 0.5963(8) 0.2170(7) 0.2631(6) 0.158(6) Uiso 1 1 d . . . . .
O107 O 0.6100(5) 0.0874(4) 0.3774(3) 0.078(3) Uani 1 1 d . . . . .
O108 O 0.6658(5) 0.0893(4) 0.3196(3) 0.075(3) Uani 1 1 d . . . . .
O109 O 0.6207(4) 0.3058(3) 0.2373(2) 0.082(3) Uani 1 1 d D . . . .
O110 O 0.5820(6) 0.3898(4) 0.3521(3) 0.098(3) Uani 1 1 d . . . . .
O111 O 0.548610 0.227822 0.150278 0.138 Uiso 1 1 d D . . . .
O112 O 0.631325 0.188900 0.183105 0.139 Uiso 1 1 d D . . . .
O113 O 0.535771 0.150468 0.178697 0.134 Uiso 1 1 d D . . . .
O114 O 0.246733 0.623639 0.814347 0.132 Uiso 1 1 d D . . . .
O115 O 0.357518 0.697008 0.845251 0.136 Uiso 1 1 d D . . . .
O116 O 0.257905 0.710704 0.803694 0.133 Uiso 1 1 d D . . . .
S1 S -0.06991(15) 0.45470(13) 0.72277(12) 0.0590(8) Uani 1 1 d . . . . .
S2 S 0.25096(17) 0.40514(14) 0.85693(11) 0.0611(8) Uani 1 1 d . . . . .
S3 S 0.19041(13) 0.02113(10) 0.13031(9) 0.0452(6) Uani 1 1 d . . . . .
S4 S 0.50883(16) -0.03402(12) 0.26160(11) 0.0556(8) Uani 1 1 d . . . . .
V1 V -0.14019(11) 0.46346(8) 0.81790(8) 0.0650(6) Uani 1 1 d . . . . .
V2 V -0.10924(12) 0.56909(9) 0.79415(9) 0.0722(7) Uani 1 1 d . . . . .
V3 V -0.09952(12) 0.55366(10) 0.69705(10) 0.0787(7) Uani 1 1 d . . . . .
V4 V -0.12933(12) 0.43089(11) 0.61440(9) 0.0764(7) Uani 1 1 d . . . . .
V5 V -0.16023(11) 0.33353(10) 0.63592(8) 0.0697(6) Uani 1 1 d . . . . .
V6 V -0.16316(12) 0.35005(9) 0.74186(8) 0.0677(6) Uani 1 1 d . . . . .
V7 V 0.30087(13) 0.50829(10) 0.96545(8) 0.0783(7) Uani 1 1 d . . . . .
V8 V 0.14890(13) 0.41887(9) 0.93793(7) 0.0701(7) Uani 1 1 d . . . . .
V9 V 0.12535(12) 0.30505(9) 0.86171(7) 0.0685(6) Uani 1 1 d . . . . .
V10 V 0.25307(13) 0.27164(10) 0.80730(8) 0.0739(7) Uani 1 1 d . . . . .
V11 V 0.39180(14) 0.35513(12) 0.83010(11) 0.0920(9) Uani 1 1 d . . . . .
V12 V 0.41361(13) 0.47900(12) 0.90985(11) 0.0907(8) Uani 1 1 d . . . . .
V13 V 0.04369(9) 0.00488(8) 0.17830(6) 0.0487(5) Uani 1 1 d . . . . .
V14 V 0.08537(10) 0.10573(8) 0.16134(7) 0.0555(5) Uani 1 1 d . . . . .
V15 V 0.18486(10) 0.10892(9) 0.08400(7) 0.0591(5) Uani 1 1 d . . . . .
V16 V 0.22550(10) 0.00806(9) 0.02397(6) 0.0573(5) Uani 1 1 d . . . . .
V17 V 0.18283(11) -0.10036(8) 0.04363(6) 0.0588(5) Uani 1 1 d . . . . .
V18 V 0.09705(10) -0.10124(7) 0.11819(6) 0.0542(5) Uani 1 1 d . . . . .
V19 V 0.59030(13) 0.01155(11) 0.37007(9) 0.0757(7) Uani 1 1 d . . . . .
V20 V 0.44917(12) -0.06787(10) 0.34605(8) 0.0683(6) Uani 1 1 d . . . . .
V21 V 0.39046(12) -0.15190(8) 0.23924(8) 0.0669(6) Uani 1 1 d . . . . .
V22 V 0.47796(12) -0.15178(8) 0.16466(8) 0.0680(6) Uani 1 1 d . . . . .
V23 V 0.62968(11) -0.06341(9) 0.19152(8) 0.0656(6) Uani 1 1 d . . . . .
V24 V 0.68224(12) 0.01659(10) 0.28952(9) 0.0728(7) Uani 1 1 d . . . . .
V25 V 0.60450(12) 0.34126(9) 0.28600(8) 0.0707(6) Uani 1 1 d D . . . .
V26 V 0.565736 0.215351 0.203797 0.144 Uani 1 1 d D . . . .
V27 V 0.300875 0.652897 0.793432 0.160 Uani 1 1 d 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
C1 O18 1.414(19) . ?
C2 O5 1.444(18) . ?
C3 O8 1.39(2) . ?
C4 O10 1.49(2) . ?
C5 O13 1.469(19) . ?
C6 O15 1.41(2) . ?
C7 O12 1.434(19) . ?
C8 O17 1.16(3) . ?
C9 O7 1.426(16) . ?
C10 O33 1.370(19) . ?
C11 O30 1.51(2) . ?
C12 O28 1.335(19) . ?
C13 O25 1.439(19) . ?
C14 O37 1.44(2) . ?
C15 O35 1.45(2) . ?
C16 O32 1.488(18) . ?
C17 O27 1.03(3) . ?
C18 O38 1.447(16) . ?
C19 O47 1.419(19) . ?
C20 O50 1.403(15) . ?
C21 O52 1.490(16) . ?
C22 O55 1.371(17) . ?
C23 O57 1.411(19) . ?
C24 O44 1.371(15) . ?
C25 O45 1.415(17) . ?
C26 O54 1.34(2) . ?
C27 O49 1.406(14) . ?
C28 O62 1.33(2) . ?
C29 O65 1.41(2) . ?
C30 O67 1.39(2) . ?
C31 O70 1.43(2) . ?
C32 O72 1.39(2) . ?
C33 O75 1.48(2) . ?
C34 O73 1.417(15) . ?
C35 O68 1.37(2) . ?
C36 O63 1.397(18) . ?
C37 O83 1.224(15) . ?
C37 O84 1.284(15) . ?
C37 C38 1.458(18) . ?
C38 C39 1.379(16) . ?
C38 C43 1.460(17) . ?
C39 C40 1.415(16) . ?
C40 C41 1.396(16) . ?
C40 C44 1.441(17) . ?
C41 C42 1.365(17) . ?
C42 C43 1.369(17) . ?
C42 C45 1.567(15) . ?
C44 O78 1.254(14) . ?
C44 O77 1.275(14) . ?
C45 C46 1.3900 . ?
C45 C50 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C48 C52 1.531(15) . ?
C49 C50 1.3900 . ?
C51 C52 1.24(2) . ?
C51 C56 1.47(2) . ?
C52 C53 1.369(18) . ?
C53 C54 1.385(18) . ?
C54 C55 1.285(17) . ?
C55 C56 1.41(2) . ?
C55 C59 1.497(16) . ?
C57 C62 1.370(16) . ?
C57 C58 1.393(16) . ?
C57 C63 1.455(16) . ?
C58 C59 1.404(16) . ?
C59 C60 1.356(15) . ?
C60 C61 1.438(15) . ?
C61 C62 1.359(15) . ?
C61 C64 1.520(16) . ?
C63 O88 1.258(13) . ?
C63 O87 1.281(13) . ?
C64 O90 1.237(14) . ?
C64 O89 1.248(14) . ?
C65 O86 1.260(15) . ?
C65 O85 1.265(15) . ?
C65 C68 1.512(18) . ?
C66 O81 1.256(16) . ?
C66 O82 1.269(16) . ?
C66 C72 1.475(18) . ?
C67 C68 1.375(18) . ?
C67 C72 1.400(17) . ?
C68 C69 1.422(18) . ?
C69 C70 1.382(18) . ?
C70 C71 1.365(17) . ?
C70 C73 1.496(15) . ?
C71 C72 1.404(17) . ?
C73 C74 1.3900 . ?
C73 C78 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?
C76 C79 1.542(11) . ?
C77 C78 1.3900 . ?
C79 C80 1.3900 . ?
C79 C84 1.3900 . ?
C80 C81 1.3900 . ?
C81 C82 1.3900 . ?
C82 C83 1.3900 . ?
C82 C85 1.533(14) . ?
C83 C84 1.3900 . ?
C85 C90 1.403(16) . ?
C85 C86 1.412(16) . ?
C86 C87 1.391(15) . ?
C87 C88 1.369(15) . ?
C87 C91 1.507(16) . ?
C88 C89 1.389(15) . ?
C89 C90 1.364(15) . ?
C89 C92 1.522(15) . ?
C91 O103 1.242(13) . ?
C91 O104 1.291(13) . ?
C92 O101 1.239(12) . ?
C92 O102 1.279(12) . ?
C93 O79 1.238(16) . ?
C93 O80 1.274(16) . ?
C93 C96 1.484(15) . ?
C94 O92 1.160(18) . ?
C94 O91 1.38(2) . ?
C94 C100 1.488(19) . ?
C95 C96 1.3900 . ?
C95 C100 1.3900 . ?
C96 C97 1.3900 . ?
C97 C98 1.3900 . ?
C98 C99 1.3900 . ?
C98 C101 1.477(14) . ?
C99 C100 1.3900 . ?
C101 C102 1.3900 . ?
C101 C106 1.3900 . ?
C102 C103 1.3900 . ?
C103 C104 1.3900 . ?
C104 C105 1.3900 . ?
C104 C107 1.580(17) . ?
C105 C106 1.3900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C108 C109 1.3900 . ?
C109 C110 1.3900 . ?
C110 C111 1.3900 . ?
C110 C113 1.490(14) . ?
C111 C112 1.3900 . ?
C113 C114 1.3900 . ?
C113 C118 1.3900 . ?
C114 C115 1.3900 . ?
C115 C116 1.3900 . ?
C115 C119 1.448(13) . ?
C116 C117 1.3900 . ?
C117 C118 1.3900 . ?
C117 C120 1.50(2) . ?
C119 O97 1.271(13) . ?
C119 O98 1.271(13) . ?
C120 O100 1.180(19) . ?
C120 O99 1.35(2) . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 C146 1.545(4) 2_666 ?
C122 C123 1.3900 . ?
C123 C124 1.3900 . ?
C124 C125 1.3900 . ?
C124 C127 1.550(6) . ?
C125 C126 1.3900 . ?
C127 C128 1.311(19) . ?
C127 C132 1.37(2) . ?
C128 C129 1.37(2) . ?
C129 C130 1.373(18) . ?
C129 C133 1.484(19) . ?
C130 C131 1.340(18) . ?
C131 C132 1.38(2) . ?
C131 C134 1.54(2) . ?
C133 O108 1.237(15) . ?
C133 O107 1.333(15) . ?
C134 O105 1.130(19) . ?
C134 O106 1.34(2) . ?
C135 O93 1.236(8) . ?
C135 O94 1.280(8) . ?
C135 C140 1.486(8) . ?
C136 O95 1.266(9) . ?
C136 O96 1.280(9) . ?
C136 C138 1.476(9) . ?
C137 C138 1.3900 . ?
C137 C142 1.3900 . ?
C138 C139 1.3900 . ?
C139 C140 1.3900 . ?
C140 C141 1.3900 . ?
C141 C142 1.3900 . ?
C142 C143 1.5423 . ?
C143 C144 1.3900 . ?
C143 C148 1.3900 . ?
C144 C145 1.3900 . ?
C145 C146 1.3900 . ?
C146 C147 1.3900 . ?
C147 C148 1.3900 . ?
N1S C4S 1.437(17) . ?
N1S C3S 1.499(18) . ?
N1S C1S 1.522(18) . ?
N1S C2S 1.534(19) . ?
N2S C5S 1.460(18) . ?
N2S C7S 1.475(18) . ?
N2S C8S 1.477(19) . ?
N2S C6S 1.517(19) . ?
N3S C10S 1.442(18) . ?
N3S C12S 1.492(19) . ?
N3S C9S 1.493(17) . ?
N3S C11S 1.50(2) . ?
N4S C16S 1.45(3) . ?
N4S C15S 1.49(2) . ?
N4S C13S 1.497(10) . ?
N4S C14S 1.501(9) . ?
O1 S1 1.485(8) . ?
O1 V1 2.283(8) . ?
O1 V2 2.291(8) . ?
O2 S1 1.489(9) . ?
O2 V6 2.283(8) . ?
O2 V5 2.309(9) . ?
O3 S1 1.477(9) . ?
O3 V3 2.289(9) . ?
O3 V4 2.304(9) . ?
O4 S1 1.441(9) . ?
O5 V1 1.997(8) . ?
O5 V2 1.998(8) . ?
O6 V2 1.603(9) . ?
O7 V2 1.963(9) . ?
O7 V3 1.987(10) . ?
O8 V2 1.907(12) . ?
O8 V3 1.996(10) . ?
O9 V3 1.605(9) . ?
O10 V3 1.966(11) . ?
O10 V4 2.008(10) . ?
O11 V4 1.589(11) . ?
O12 V5 1.955(9) . ?
O12 V4 1.963(10) . ?
O13 V4 1.945(9) . ?
O13 V5 1.956(9) . ?
O14 V5 1.582(11) . ?
O15 V5 1.974(9) . ?
O15 V6 1.999(10) . ?
O16 V6 1.586(9) . ?
O17 V1 1.970(8) . ?
O17 V6 1.972(9) . ?
O18 V1 1.978(10) . ?
O18 V6 1.990(9) . ?
O19 V1 1.594(9) . ?
O20 S2 1.486(8) . ?
O20 V8 2.264(8) . ?
O20 V7 2.326(8) . ?
O21 S2 1.477(9) . ?
O21 V12 2.301(10) . ?
O21 V11 2.339(9) . ?
O22 S2 1.484(9) . ?
O22 V9 2.259(8) . ?
O22 V10 2.324(8) . ?
O23 S2 1.451(9) . ?
O24 V7 1.606(11) . ?
O25 V8 1.988(10) . ?
O25 V7 1.997(9) . ?
O26 V8 1.609(9) . ?
O27 V8 1.939(9) . ?
O27 V9 1.995(9) . ?
O28 V8 1.980(9) . ?
O28 V9 1.994(9) . ?
O29 V9 1.581(9) . ?
O30 V10 1.966(9) . ?
O30 V9 1.990(10) . ?
O31 V10 1.581(10) . ?
O32 V11 1.962(11) . ?
O32 V10 1.987(9) . ?
O33 V11 1.942(9) . ?
O33 V10 1.982(10) . ?
O34 V11 1.579(11) . ?
O35 V12 1.974(11) . ?
O35 V11 1.976(12) . ?
O36 V12 1.573(11) . ?
O37 V7 1.945(11) . ?
O37 V12 1.953(10) . ?
O38 V12 1.972(10) . ?
O38 V7 1.987(9) . ?
O39 S3 1.472(7) . ?
O39 V17 2.303(7) . ?
O39 V16 2.330(7) . ?
O40 S3 1.477(7) . ?
O40 V18 2.259(7) . ?
O40 V13 2.308(7) . ?
O41 S3 1.494(8) . ?
O41 V15 2.278(8) . ?
O41 V14 2.304(7) . ?
O42 S3 1.442(9) . ?
O43 V13 1.586(8) . ?
O44 V14 1.962(8) . ?
O44 V13 1.977(7) . ?
O45 V14 1.961(8) . ?
O45 V13 1.980(7) . ?
O46 V14 1.621(8) . ?
O47 V14 1.992(8) . ?
O47 V15 2.000(8) . ?
O48 V15 1.608(9) . ?
O49 V15 1.982(8) . ?
O49 V16 1.990(8) . ?
O50 V16 1.961(9) . ?
O50 V15 1.967(9) . ?
O51 V16 1.603(8) . ?
O52 V16 1.966(9) . ?
O52 V17 2.000(8) . ?
O53 V17 1.599(9) . ?
O54 V18 1.965(8) . ?
O54 V17 1.981(8) . ?
O55 V18 1.968(8) . ?
O55 V17 1.984(8) . ?
O56 V18 1.603(8) . ?
O57 V13 1.983(7) . ?
O57 V18 2.006(8) . ?
O58 S4 1.492(8) . ?
O58 V22 2.297(9) . ?
O58 V23 2.299(7) . ?
O59 S4 1.477(9) . ?
O59 V24 2.294(8) . ?
O59 V19 2.314(9) . ?
O60 S4 1.481(7) . ?
O60 V21 2.271(8) . ?
O60 V20 2.300(8) . ?
O61 S4 1.462(8) . ?
O62 V19 1.950(9) . ?
O62 V20 1.976(9) . ?
O63 V20 1.960(9) . ?
O63 V19 1.979(8) . ?
O64 V20 1.610(9) . ?
O65 V21 1.981(10) . ?
O65 V20 1.996(10) . ?
O66 V21 1.583(9) . ?
O67 V21 1.978(9) . ?
O67 V22 1.984(9) . ?
O68 V22 1.964(8) . ?
O68 V21 1.966(8) . ?
O69 V22 1.593(10) . ?
O70 V22 1.975(9) . ?
O70 V23 1.991(9) . ?
O71 V23 1.622(8) . ?
O72 V23 1.964(10) . ?
O72 V24 1.964(9) . ?
O73 V23 1.970(9) . ?
O73 V24 1.974(8) . ?
O74 V24 1.591(9) . ?
O75 V19 1.972(9) . ?
O75 V24 2.001(9) . ?
O76 V19 1.585(11) . ?
O77 V1 2.052(9) . ?
O78 V2 2.032(10) . ?
O79 V3 2.046(9) . ?
O80 V4 2.019(9) . ?
O81 V5 2.055(9) . ?
O82 V6 2.043(9) . ?
O83 V7 2.021(10) . ?
O84 V8 2.044(9) . ?
O85 V9 2.028(9) . ?
O86 V10 2.017(9) . ?
O87 V16 1.998(8) 2_666 ?
O88 V17 2.052(8) 2_666 ?
O89 V22 2.045(8) 2_666 ?
O90 V23 2.049(9) 2_666 ?
O91 V27 2.007(17) . ?
O92 V25 1.940(10) 2_666 ?
O93 V25 1.921(10) . ?
O94 V27 2.050(10) 2_666 ?
O95 V12 2.064(10) 2_666 ?
O96 V11 2.004(11) 2_666 ?
O97 V14 2.003(8) . ?
O98 V15 2.041(9) . ?
O99 V26 1.898(14) . ?
O100 V25 1.933(9) . ?
O101 V13 2.018(8) . ?
O102 V18 2.050(7) . ?
O103 V20 2.037(8) . ?
O104 V21 2.057(8) . ?
O105 V25 1.947(10) . ?
O106 V26 2.020(17) . ?
O107 V19 2.020(9) . ?
O108 V24 2.030(10) . ?
O109 V25 1.619(5) . ?
O109 V27 2.290(7) 2_666 ?
O109 V26 2.326(7) . ?
O110 V25 2.206(10) . ?
O111 V26 1.9819 . ?
O112 V26 1.7314 . ?
O113 V26 1.6403 . ?
O114 V27 1.5851 . ?
O115 V27 1.8188 . ?
O116 V27 1.9723 . ?
V1 V6 3.111(3) . ?
V2 V3 3.090(4) . ?
V4 V5 3.079(3) . ?
V7 V12 3.078(4) . ?
V8 V9 3.119(3) . ?
V10 V11 3.098(4) . ?
V13 V14 3.092(3) . ?
V15 V16 3.099(3) . ?
V17 V18 3.097(3) . ?
V19 V20 3.081(4) . ?
V21 V22 3.115(3) . ?
V23 V24 3.086(4) . ?

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
O83 C37 O84 125.0(13) . . ?
O83 C37 C38 119.4(13) . . ?
O84 C37 C38 115.6(12) . . ?
C39 C38 C37 122.9(12) . . ?
C39 C38 C43 117.3(12) . . ?
C37 C38 C43 119.7(12) . . ?
C38 C39 C40 121.3(12) . . ?
C41 C40 C39 118.7(11) . . ?
C41 C40 C44 122.3(12) . . ?
C39 C40 C44 119.0(11) . . ?
C42 C41 C40 121.8(12) . . ?
C41 C42 C43 120.0(13) . . ?
C41 C42 C45 120.9(12) . . ?
C43 C42 C45 118.6(12) . . ?
C42 C43 C38 120.9(12) . . ?
O78 C44 O77 124.6(12) . . ?
O78 C44 C40 117.8(12) . . ?
O77 C44 C40 117.6(12) . . ?
C46 C45 C50 120.0 . . ?
C46 C45 C42 116.8(9) . . ?
C50 C45 C42 122.0(8) . . ?
C45 C46 C47 120.0 . . ?
C48 C47 C46 120.0 . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C52 118.3(9) . . ?
C49 C48 C52 121.0(9) . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C45 120.0 . . ?
C52 C51 C56 123(2) . . ?
C51 C52 C53 113.9(16) . . ?
C51 C52 C48 123.0(15) . . ?
C53 C52 C48 121.7(12) . . ?
C52 C53 C54 122.8(14) . . ?
C55 C54 C53 123.3(14) . . ?
C54 C55 C56 114.2(14) . . ?
C54 C55 C59 124.3(12) . . ?
C56 C55 C59 120.8(13) . . ?
C55 C56 C51 118.1(17) . . ?
C62 C57 C58 118.4(11) . . ?
C62 C57 C63 122.2(11) . . ?
C58 C57 C63 119.4(11) . . ?
C57 C58 C59 121.4(11) . . ?
C60 C59 C58 119.1(11) . . ?
C60 C59 C55 119.5(11) . . ?
C58 C59 C55 121.3(11) . . ?
C59 C60 C61 119.7(11) . . ?
C62 C61 C60 119.4(11) . . ?
C62 C61 C64 122.3(11) . . ?
C60 C61 C64 118.1(10) . . ?
C61 C62 C57 121.9(11) . . ?
O88 C63 O87 123.1(11) . . ?
O88 C63 C57 119.6(11) . . ?
O87 C63 C57 117.3(11) . . ?
O90 C64 O89 126.7(12) . . ?
O90 C64 C61 117.7(11) . . ?
O89 C64 C61 115.6(11) . . ?
O86 C65 O85 125.5(13) . . ?
O86 C65 C68 118.1(13) . . ?
O85 C65 C68 116.4(13) . . ?
O81 C66 O82 125.8(14) . . ?
O81 C66 C72 117.0(13) . . ?
O82 C66 C72 117.2(13) . . ?
C68 C67 C72 121.5(13) . . ?
C67 C68 C69 118.6(13) . . ?
C67 C68 C65 120.4(13) . . ?
C69 C68 C65 120.9(13) . . ?
C70 C69 C68 121.1(13) . . ?
C71 C70 C69 117.8(13) . . ?
C71 C70 C73 120.9(12) . . ?
C69 C70 C73 120.9(12) . . ?
C70 C71 C72 123.5(13) . . ?
C67 C72 C71 117.1(13) . . ?
C67 C72 C66 120.1(13) . . ?
C71 C72 C66 122.8(13) . . ?
C74 C73 C78 120.0 . . ?
C74 C73 C70 121.1(10) . . ?
C78 C73 C70 118.8(10) . . ?
C73 C74 C75 120.0 . . ?
C76 C75 C74 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 C79 121.0(10) . . ?
C75 C76 C79 119.0(10) . . ?
C76 C77 C78 120.0 . . ?
C77 C78 C73 120.0 . . ?
C80 C79 C84 120.0 . . ?
C80 C79 C76 121.1(9) . . ?
C84 C79 C76 118.9(9) . . ?
C81 C80 C79 120.0 . . ?
C80 C81 C82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C85 120.2(9) . . ?
C81 C82 C85 119.7(9) . . ?
C84 C83 C82 120.0 . . ?
C83 C84 C79 120.0 . . ?
C90 C85 C86 117.8(11) . . ?
C90 C85 C82 119.9(11) . . ?
C86 C85 C82 122.3(11) . . ?
C87 C86 C85 120.6(11) . . ?
C88 C87 C86 120.0(11) . . ?
C88 C87 C91 122.1(11) . . ?
C86 C87 C91 117.9(11) . . ?
C87 C88 C89 119.8(11) . . ?
C90 C89 C88 121.2(11) . . ?
C90 C89 C92 118.3(10) . . ?
C88 C89 C92 120.5(10) . . ?
C89 C90 C85 120.5(11) . . ?
O103 C91 O104 126.6(11) . . ?
O103 C91 C87 119.0(11) . . ?
O104 C91 C87 114.4(10) . . ?
O101 C92 O102 126.6(10) . . ?
O101 C92 C89 117.0(10) . . ?
O102 C92 C89 116.3(10) . . ?
O79 C93 O80 127.4(14) . . ?
O79 C93 C96 118.3(13) . . ?
O80 C93 C96 114.2(12) . . ?
O92 C94 O91 116.9(17) . . ?
O92 C94 C100 121.6(16) . . ?
O91 C94 C100 112.5(15) . . ?
C96 C95 C100 120.0 . . ?
C97 C96 C95 120.0 . . ?
C97 C96 C93 119.3(9) . . ?
C95 C96 C93 120.6(9) . . ?
C96 C97 C98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 C101 113.7(9) . . ?
C97 C98 C101 125.9(9) . . ?
C98 C99 C100 120.0 . . ?
C99 C100 C95 120.0 . . ?
C99 C100 C94 117.0(10) . . ?
C95 C100 C94 123.0(10) . . ?
C102 C101 C106 120.0 . . ?
C102 C101 C98 113.3(14) . . ?
C106 C101 C98 126.7(14) . . ?
C101 C102 C103 120.0 . . ?
C104 C103 C102 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 C107 115.0(7) . . ?
C103 C104 C107 124.9(7) . . ?
C104 C105 C106 120.0 . . ?
C105 C106 C101 120.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C104 121.6(9) . . ?
C112 C107 C104 118.4(9) . . ?
C109 C108 C107 120.0 . . ?
C110 C109 C108 120.0 . . ?
C109 C110 C111 120.0 . . ?
C109 C110 C113 114.3(14) . . ?
C111 C110 C113 125.7(14) . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C107 120.0 . . ?
C114 C113 C118 120.0 . . ?
C114 C113 C110 120.4(9) . . ?
C118 C113 C110 119.5(9) . . ?
C113 C114 C115 120.0 . . ?
C114 C115 C116 120.0 . . ?
C114 C115 C119 117.9(8) . . ?
C116 C115 C119 122.1(8) . . ?
C117 C116 C115 120.0 . . ?
C116 C117 C118 120.0 . . ?
C116 C117 C120 123.1(10) . . ?
C118 C117 C120 116.6(10) . . ?
C117 C118 C113 120.0 . . ?
O97 C119 O98 124.8(11) . . ?
O97 C119 C115 116.6(11) . . ?
O98 C119 C115 118.5(10) . . ?
O100 C120 O99 122.4(18) . . ?
O100 C120 C117 121.1(16) . . ?
O99 C120 C117 113.7(16) . . ?
C122 C121 C126 120.0 . . ?
C122 C121 C146 118.4(4) . 2_666 ?
C126 C121 C146 121.5(4) . 2_666 ?
C123 C122 C121 120.0 . . ?
C122 C123 C124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 C127 118.4(4) . . ?
C125 C124 C127 121.5(4) . . ?
C126 C125 C124 120.0 . . ?
C125 C126 C121 120.0 . . ?
C128 C127 C132 118.0(13) . . ?
C128 C127 C124 124.2(12) . . ?
C132 C127 C124 117.8(11) . . ?
C127 C128 C129 125.0(16) . . ?
C128 C129 C130 116.2(15) . . ?
C128 C129 C133 124.4(15) . . ?
C130 C129 C133 119.5(14) . . ?
C131 C130 C129 121.0(14) . . ?
C130 C131 C132 120.1(15) . . ?
C130 C131 C134 125.2(15) . . ?
C132 C131 C134 114.7(15) . . ?
C127 C132 C131 119.7(16) . . ?
O108 C133 O107 125.4(13) . . ?
O108 C133 C129 122.7(13) . . ?
O107 C133 C129 111.7(12) . . ?
O105 C134 O106 120.9(18) . . ?
O105 C134 C131 122.7(17) . . ?
O106 C134 C131 110.0(16) . . ?
O93 C135 O94 123.7(10) . . ?
O93 C135 C140 121.2(8) . . ?
O94 C135 C140 114.6(8) . . ?
O95 C136 O96 125.7(10) . . ?
O95 C136 C138 117.8(10) . . ?
O96 C136 C138 115.5(9) . . ?
C138 C137 C142 120.0 . . ?
C139 C138 C137 120.0 . . ?
C139 C138 C136 120.8(5) . . ?
C137 C138 C136 119.2(5) . . ?
C138 C139 C140 120.0 . . ?
C141 C140 C139 120.0 . . ?
C141 C140 C135 114.5(4) . . ?
C139 C140 C135 125.5(4) . . ?
C142 C141 C140 120.0 . . ?
C141 C142 C137 120.0 . . ?
C141 C142 C143 120.6 . . ?
C137 C142 C143 119.4 . . ?
C144 C143 C148 120.0 . . ?
C144 C143 C142 119.1 . . ?
C148 C143 C142 120.9 . . ?
C145 C144 C143 120.0 . . ?
C144 C145 C146 120.0 . . ?
C145 C146 C147 120.0 . . ?
C145 C146 C121 119.2(2) . 2_666 ?
C147 C146 C121 120.7(2) . 2_666 ?
C148 C147 C146 120.0 . . ?
C147 C148 C143 120.0 . . ?
C4S N1S C3S 114.7(12) . . ?
C4S N1S C1S 110.2(12) . . ?
C3S N1S C1S 105.6(12) . . ?
C4S N1S C2S 112.6(12) . . ?
C3S N1S C2S 105.6(12) . . ?
C1S N1S C2S 107.5(12) . . ?
C5S N2S C7S 109.4(13) . . ?
C5S N2S C8S 109.7(13) . . ?
C7S N2S C8S 109.7(12) . . ?
C5S N2S C6S 105.6(12) . . ?
C7S N2S C6S 109.6(12) . . ?
C8S N2S C6S 112.8(13) . . ?
C10S N3S C12S 113.2(13) . . ?
C10S N3S C9S 109.5(12) . . ?
C12S N3S C9S 108.6(12) . . ?
C10S N3S C11S 108.4(13) . . ?
C12S N3S C11S 106.2(13) . . ?
C9S N3S C11S 110.9(12) . . ?
C16S N4S C15S 108.1(17) . . ?
C16S N4S C13S 114.0(19) . . ?
C15S N4S C13S 108.8(18) . . ?
C16S N4S C14S 109.8(18) . . ?
C15S N4S C14S 112.5(16) . . ?
C13S N4S C14S 103.8(17) . . ?
S1 O1 V1 132.3(5) . . ?
S1 O1 V2 132.9(5) . . ?
V1 O1 V2 94.1(3) . . ?
S1 O2 V6 131.9(5) . . ?
S1 O2 V5 133.2(5) . . ?
V6 O2 V5 93.9(3) . . ?
S1 O3 V3 130.9(6) . . ?
S1 O3 V4 133.5(5) . . ?
V3 O3 V4 94.1(3) . . ?
C2 O5 V1 118.6(9) . . ?
C2 O5 V2 120.0(9) . . ?
V1 O5 V2 113.9(4) . . ?
C9 O7 V2 128.1(9) . . ?
C9 O7 V3 128.4(9) . . ?
V2 O7 V3 102.9(4) . . ?
C3 O8 V2 128.0(12) . . ?
C3 O8 V3 122.5(12) . . ?
V2 O8 V3 104.7(4) . . ?
C4 O10 V3 120.3(11) . . ?
C4 O10 V4 118.8(11) . . ?
V3 O10 V4 115.5(5) . . ?
C7 O12 V5 126.3(10) . . ?
C7 O12 V4 128.9(10) . . ?
V5 O12 V4 103.6(4) . . ?
C5 O13 V4 121.3(9) . . ?
C5 O13 V5 125.6(9) . . ?
V4 O13 V5 104.2(4) . . ?
C6 O15 V5 124.1(11) . . ?
C6 O15 V6 119.5(11) . . ?
V5 O15 V6 115.3(4) . . ?
C8 O17 V1 121.4(18) . . ?
C8 O17 V6 131.5(18) . . ?
V1 O17 V6 104.2(4) . . ?
C1 O18 V1 126.9(10) . . ?
C1 O18 V6 124.2(10) . . ?
V1 O18 V6 103.3(4) . . ?
S2 O20 V8 131.0(5) . . ?
S2 O20 V7 134.0(5) . . ?
V8 O20 V7 94.1(3) . . ?
S2 O21 V12 131.6(6) . . ?
S2 O21 V11 133.0(6) . . ?
V12 O21 V11 93.0(3) . . ?
S2 O22 V9 132.3(5) . . ?
S2 O22 V10 132.8(5) . . ?
V9 O22 V10 93.9(3) . . ?
C13 O25 V8 122.9(10) . . ?
C13 O25 V7 121.4(10) . . ?
V8 O25 V7 115.0(4) . . ?
C17 O27 V8 136(2) . . ?
C17 O27 V9 117(2) . . ?
V8 O27 V9 104.9(5) . . ?
C12 O28 V8 125.6(11) . . ?
C12 O28 V9 126.4(11) . . ?
V8 O28 V9 103.4(4) . . ?
C11 O30 V10 121.1(10) . . ?
C11 O30 V9 122.3(10) . . ?
V10 O30 V9 115.8(4) . . ?
C16 O32 V11 129.6(9) . . ?
C16 O32 V10 125.0(10) . . ?
V11 O32 V10 103.4(4) . . ?
C10 O33 V11 123.9(11) . . ?
C10 O33 V10 129.3(11) . . ?
V11 O33 V10 104.3(4) . . ?
C15 O35 V12 115.2(12) . . ?
C15 O35 V11 126.0(12) . . ?
V12 O35 V11 116.9(5) . . ?
C14 O37 V7 127.8(11) . . ?
C14 O37 V12 122.7(11) . . ?
V7 O37 V12 104.3(4) . . ?
C18 O38 V12 127.3(9) . . ?
C18 O38 V7 128.2(9) . . ?
V12 O38 V7 102.1(4) . . ?
S3 O39 V17 131.8(4) . . ?
S3 O39 V16 133.8(4) . . ?
V17 O39 V16 92.5(2) . . ?
S3 O40 V18 131.9(4) . . ?
S3 O40 V13 133.1(4) . . ?
V18 O40 V13 94.4(2) . . ?
S3 O41 V15 131.4(4) . . ?
S3 O41 V14 132.7(4) . . ?
V15 O41 V14 94.3(3) . . ?
C24 O44 V14 125.2(8) . . ?
C24 O44 V13 126.6(8) . . ?
V14 O44 V13 103.4(3) . . ?
C25 O45 V14 130.8(9) . . ?
C25 O45 V13 125.6(9) . . ?
V14 O45 V13 103.3(3) . . ?
C19 O47 V14 118.4(9) . . ?
C19 O47 V15 121.9(9) . . ?
V14 O47 V15 114.5(4) . . ?
C27 O49 V15 126.4(8) . . ?
C27 O49 V16 129.0(8) . . ?
V15 O49 V16 102.6(4) . . ?
C20 O50 V16 122.7(8) . . ?
C20 O50 V15 123.1(8) . . ?
V16 O50 V15 104.2(4) . . ?
C21 O52 V16 123.5(8) . . ?
C21 O52 V17 120.8(8) . . ?
V16 O52 V17 115.2(4) . . ?
C26 O54 V18 129.4(11) . . ?
C26 O54 V17 127.0(11) . . ?
V18 O54 V17 103.4(4) . . ?
C22 O55 V18 126.8(9) . . ?
C22 O55 V17 125.0(9) . . ?
V18 O55 V17 103.2(4) . . ?
C23 O57 V13 122.7(9) . . ?
C23 O57 V18 116.5(9) . . ?
V13 O57 V18 114.4(3) . . ?
S4 O58 V22 132.8(4) . . ?
S4 O58 V23 132.4(5) . . ?
V22 O58 V23 93.4(3) . . ?
S4 O59 V24 131.6(5) . . ?
S4 O59 V19 132.8(4) . . ?
V24 O59 V19 93.7(3) . . ?
S4 O60 V21 131.8(5) . . ?
S4 O60 V20 133.6(5) . . ?
V21 O60 V20 94.2(2) . . ?
C28 O62 V19 125.2(12) . . ?
C28 O62 V20 127.3(12) . . ?
V19 O62 V20 103.4(4) . . ?
C36 O63 V20 128.2(10) . . ?
C36 O63 V19 127.7(9) . . ?
V20 O63 V19 102.9(4) . . ?
C29 O65 V21 123.4(11) . . ?
C29 O65 V20 118.7(10) . . ?
V21 O65 V20 114.7(4) . . ?
C30 O67 V21 127.2(10) . . ?
C30 O67 V22 129.1(10) . . ?
V21 O67 V22 103.7(4) . . ?
C35 O68 V22 128.6(12) . . ?
C35 O68 V21 125.9(11) . . ?
V22 O68 V21 104.8(4) . . ?
C31 O70 V22 124.8(10) . . ?
C31 O70 V23 119.9(10) . . ?
V22 O70 V23 115.1(4) . . ?
C32 O72 V23 130.0(12) . . ?
C32 O72 V24 126.3(12) . . ?
V23 O72 V24 103.6(4) . . ?
C34 O73 V23 129.1(8) . . ?
C34 O73 V24 125.6(8) . . ?
V23 O73 V24 103.0(4) . . ?
C33 O75 V19 118.6(11) . . ?
C33 O75 V24 121.8(10) . . ?
V19 O75 V24 115.6(4) . . ?
C44 O77 V1 132.8(9) . . ?
C44 O78 V2 132.9(8) . . ?
C93 O79 V3 130.3(9) . . ?
C93 O80 V4 131.9(9) . . ?
C66 O81 V5 132.4(9) . . ?
C66 O82 V6 132.5(9) . . ?
C37 O83 V7 134.5(9) . . ?
C37 O84 V8 131.5(9) . . ?
C65 O85 V9 131.8(9) . . ?
C65 O86 V10 133.5(9) . . ?
C63 O87 V16 136.1(7) . 2_666 ?
C63 O88 V17 131.8(8) . 2_666 ?
C64 O89 V22 132.1(9) . 2_666 ?
C64 O90 V23 132.6(8) . 2_666 ?
C94 O91 V27 134.7(14) . . ?
C94 O92 V25 139.3(13) . 2_666 ?
C135 O93 V25 132.3(8) . . ?
C135 O94 V27 136.1(8) . 2_666 ?
C136 O95 V12 130.9(8) . 2_666 ?
C136 O96 V11 134.4(8) . 2_666 ?
C119 O97 V14 134.3(8) . . ?
C119 O98 V15 131.6(8) . . ?
C120 O99 V26 137.2(13) . . ?
C120 O100 V25 134.0(12) . . ?
C92 O101 V13 132.8(7) . . ?
C92 O102 V18 131.0(7) . . ?
C91 O103 V20 132.7(8) . . ?
C91 O104 V21 130.9(8) . . ?
C134 O105 V25 136.9(13) . . ?
C134 O106 V26 136.5(14) . . ?
C133 O107 V19 130.6(9) . . ?
C133 O108 V24 133.3(8) . . ?
V25 O109 V27 118.1(4) . 2_666 ?
V25 O109 V26 118.1(4) . . ?
V27 O109 V26 123.8(2) 2_666 . ?
O4 S1 O3 111.9(5) . . ?
O4 S1 O1 111.0(5) . . ?
O3 S1 O1 108.6(5) . . ?
O4 S1 O2 110.2(5) . . ?
O3 S1 O2 107.2(5) . . ?
O1 S1 O2 107.9(5) . . ?
O23 S2 O21 111.8(5) . . ?
O23 S2 O22 109.8(6) . . ?
O21 S2 O22 108.4(5) . . ?
O23 S2 O20 110.2(5) . . ?
O21 S2 O20 107.8(5) . . ?
O22 S2 O20 108.8(4) . . ?
O42 S3 O39 110.0(5) . . ?
O42 S3 O40 110.2(5) . . ?
O39 S3 O40 108.9(4) . . ?
O42 S3 O41 111.4(4) . . ?
O39 S3 O41 108.6(4) . . ?
O40 S3 O41 107.6(4) . . ?
O61 S4 O59 110.8(5) . . ?
O61 S4 O60 111.8(5) . . ?
O59 S4 O60 107.1(5) . . ?
O61 S4 O58 110.1(5) . . ?
O59 S4 O58 108.9(5) . . ?
O60 S4 O58 108.1(5) . . ?
O19 V1 O17 103.0(4) . . ?
O19 V1 O18 101.3(4) . . ?
O17 V1 O18 76.3(4) . . ?
O19 V1 O5 99.9(4) . . ?
O17 V1 O5 156.8(4) . . ?
O18 V1 O5 95.5(4) . . ?
O19 V1 O77 95.7(4) . . ?
O17 V1 O77 89.0(4) . . ?
O18 V1 O77 159.6(3) . . ?
O5 V1 O77 92.6(4) . . ?
O19 V1 O1 170.7(4) . . ?
O17 V1 O1 85.5(3) . . ?
O18 V1 O1 84.3(3) . . ?
O5 V1 O1 72.0(3) . . ?
O77 V1 O1 80.4(3) . . ?
O19 V1 V6 108.1(3) . . ?
O17 V1 V6 37.9(3) . . ?
O18 V1 V6 38.5(3) . . ?
O5 V1 V6 129.1(3) . . ?
O77 V1 V6 124.7(2) . . ?
O1 V1 V6 80.9(2) . . ?
O6 V2 O8 101.0(5) . . ?
O6 V2 O7 104.5(5) . . ?
O8 V2 O7 77.5(4) . . ?
O6 V2 O5 99.3(4) . . ?
O8 V2 O5 95.6(4) . . ?
O7 V2 O5 156.1(4) . . ?
O6 V2 O78 96.0(5) . . ?
O8 V2 O78 160.1(4) . . ?
O7 V2 O78 88.3(4) . . ?
O5 V2 O78 91.8(4) . . ?
O6 V2 O1 170.9(4) . . ?
O8 V2 O1 82.0(3) . . ?
O7 V2 O1 84.5(3) . . ?
O5 V2 O1 71.8(3) . . ?
O78 V2 O1 82.8(3) . . ?
O6 V2 V3 107.3(4) . . ?
O8 V2 V3 38.7(3) . . ?
O7 V2 V3 38.8(3) . . ?
O5 V2 V3 129.9(3) . . ?
O78 V2 V3 125.5(2) . . ?
O1 V2 V3 80.5(2) . . ?
O9 V3 O10 99.4(5) . . ?
O9 V3 O7 102.8(5) . . ?
O10 V3 O7 157.3(4) . . ?
O9 V3 O8 103.0(5) . . ?
O10 V3 O8 95.4(4) . . ?
O7 V3 O8 74.9(4) . . ?
O9 V3 O79 97.1(5) . . ?
O10 V3 O79 93.6(4) . . ?
O7 V3 O79 88.6(4) . . ?
O8 V3 O79 156.3(4) . . ?
O9 V3 O3 170.3(5) . . ?
O10 V3 O3 72.3(4) . . ?
O7 V3 O3 86.0(3) . . ?
O8 V3 O3 83.3(3) . . ?
O79 V3 O3 78.6(3) . . ?
O9 V3 V2 107.1(5) . . ?
O10 V3 V2 128.7(3) . . ?
O7 V3 V2 38.2(2) . . ?
O8 V3 V2 36.7(3) . . ?
O79 V3 V2 124.6(3) . . ?
O3 V3 V2 82.4(2) . . ?
O11 V4 O13 99.9(5) . . ?
O11 V4 O12 103.0(5) . . ?
O13 V4 O12 76.1(4) . . ?
O11 V4 O10 101.2(5) . . ?
O13 V4 O10 96.2(4) . . ?
O12 V4 O10 155.6(4) . . ?
O11 V4 O80 98.2(5) . . ?
O13 V4 O80 159.1(4) . . ?
O12 V4 O80 89.7(4) . . ?
O10 V4 O80 90.4(4) . . ?
O11 V4 O3 172.2(5) . . ?
O13 V4 O3 83.4(4) . . ?
O12 V4 O3 84.7(3) . . ?
O10 V4 O3 71.3(4) . . ?
O80 V4 O3 80.0(3) . . ?
O11 V4 V5 105.5(4) . . ?
O13 V4 V5 38.0(3) . . ?
O12 V4 V5 38.1(3) . . ?
O10 V4 V5 129.8(3) . . ?
O80 V4 V5 125.9(3) . . ?
O3 V4 V5 81.5(2) . . ?
O14 V5 O12 105.2(5) . . ?
O14 V5 O13 101.5(5) . . ?
O12 V5 O13 76.0(4) . . ?
O14 V5 O15 98.4(5) . . ?
O12 V5 O15 156.2(4) . . ?
O13 V5 O15 96.7(4) . . ?
O14 V5 O81 95.7(5) . . ?
O12 V5 O81 89.7(4) . . ?
O13 V5 O81 160.0(4) . . ?
O15 V5 O81 90.8(4) . . ?
O14 V5 O2 169.7(4) . . ?
O12 V5 O2 84.8(3) . . ?
O13 V5 O2 82.8(4) . . ?
O15 V5 O2 71.7(3) . . ?
O81 V5 O2 81.9(3) . . ?
O14 V5 V4 108.0(4) . . ?
O12 V5 V4 38.3(3) . . ?
O13 V5 V4 37.8(3) . . ?
O15 V5 V4 130.2(3) . . ?
O81 V5 V4 126.3(3) . . ?
O2 V5 V4 81.2(2) . . ?
O16 V6 O17 103.6(5) . . ?
O16 V6 O18 102.6(4) . . ?
O17 V6 O18 76.0(4) . . ?
O16 V6 O15 99.5(5) . . ?
O17 V6 O15 156.6(4) . . ?
O18 V6 O15 95.3(4) . . ?
O16 V6 O82 95.1(5) . . ?
O17 V6 O82 89.1(4) . . ?
O18 V6 O82 159.1(4) . . ?
O15 V6 O82 92.8(4) . . ?
O16 V6 O2 169.4(4) . . ?
O17 V6 O2 85.6(3) . . ?
O18 V6 O2 84.7(3) . . ?
O15 V6 O2 71.8(3) . . ?
O82 V6 O2 79.6(3) . . ?
O16 V6 V1 109.2(4) . . ?
O17 V6 V1 37.9(2) . . ?
O18 V6 V1 38.2(3) . . ?
O15 V6 V1 128.8(3) . . ?
O82 V6 V1 124.6(3) . . ?
O2 V6 V1 81.3(2) . . ?
O24 V7 O37 100.6(5) . . ?
O24 V7 O38 105.6(5) . . ?
O37 V7 O38 76.7(4) . . ?
O24 V7 O25 100.4(5) . . ?
O37 V7 O25 98.1(4) . . ?
O38 V7 O25 154.1(4) . . ?
O24 V7 O83 97.0(5) . . ?
O37 V7 O83 159.3(4) . . ?
O38 V7 O83 88.2(4) . . ?
O25 V7 O83 89.3(4) . . ?
O24 V7 O20 171.4(4) . . ?
O37 V7 O20 82.3(4) . . ?
O38 V7 O20 83.0(4) . . ?
O25 V7 O20 71.1(3) . . ?
O83 V7 O20 81.9(3) . . ?
O24 V7 V12 107.3(4) . . ?
O37 V7 V12 37.9(3) . . ?
O38 V7 V12 38.8(3) . . ?
O25 V7 V12 130.9(3) . . ?
O83 V7 V12 125.4(2) . . ?
O20 V7 V12 80.0(2) . . ?
O26 V8 O27 103.9(5) . . ?
O26 V8 O28 102.1(5) . . ?
O27 V8 O28 76.4(4) . . ?
O26 V8 O25 97.6(5) . . ?
O27 V8 O25 158.3(4) . . ?
O28 V8 O25 96.2(4) . . ?
O26 V8 O84 95.1(5) . . ?
O27 V8 O84 88.9(4) . . ?
O28 V8 O84 159.6(3) . . ?
O25 V8 O84 92.4(4) . . ?
O26 V8 O20 168.5(4) . . ?
O27 V8 O20 86.3(3) . . ?
O28 V8 O20 85.3(3) . . ?
O25 V8 O20 72.6(3) . . ?
O84 V8 O20 79.6(3) . . ?
O26 V8 V9 109.8(3) . . ?
O27 V8 V9 38.2(3) . . ?
O28 V8 V9 38.5(3) . . ?
O25 V8 V9 129.8(3) . . ?
O84 V8 V9 124.6(2) . . ?
O20 V8 V9 81.4(2) . . ?
O29 V9 O30 99.9(5) . . ?
O29 V9 O28 103.0(4) . . ?
O30 V9 O28 95.2(4) . . ?
O29 V9 O27 103.4(5) . . ?
O30 V9 O27 156.1(4) . . ?
O28 V9 O27 74.8(4) . . ?
O29 V9 O85 94.1(5) . . ?
O30 V9 O85 92.9(4) . . ?
O28 V9 O85 159.4(4) . . ?
O27 V9 O85 90.4(4) . . ?
O29 V9 O22 169.5(4) . . ?
O30 V9 O22 71.9(3) . . ?
O28 V9 O22 84.7(3) . . ?
O27 V9 O22 85.4(3) . . ?
O85 V9 O22 79.9(3) . . ?
O29 V9 V8 109.9(4) . . ?
O30 V9 V8 128.2(3) . . ?
O28 V9 V8 38.1(3) . . ?
O27 V9 V8 36.9(3) . . ?
O85 V9 V8 124.8(3) . . ?
O22 V9 V8 80.6(2) . . ?
O31 V10 O30 99.9(5) . . ?
O31 V10 O33 101.8(5) . . ?
O30 V10 O33 96.8(4) . . ?
O31 V10 O32 104.3(5) . . ?
O30 V10 O32 155.6(4) . . ?
O33 V10 O32 75.4(4) . . ?
O31 V10 O86 95.8(5) . . ?
O30 V10 O86 90.4(4) . . ?
O33 V10 O86 159.5(4) . . ?
O32 V10 O86 90.1(4) . . ?
O31 V10 O22 170.2(5) . . ?
O30 V10 O22 70.9(3) . . ?
O33 V10 O22 82.9(4) . . ?
O32 V10 O22 85.1(3) . . ?
O86 V10 O22 81.4(3) . . ?
O31 V10 V11 107.5(4) . . ?
O30 V10 V11 129.9(3) . . ?
O33 V10 V11 37.4(3) . . ?
O32 V10 V11 38.0(3) . . ?
O86 V10 V11 126.4(3) . . ?
O22 V10 V11 81.6(2) . . ?
O34 V11 O33 101.5(6) . . ?
O34 V11 O32 103.8(6) . . ?
O33 V11 O32 76.9(4) . . ?
O34 V11 O35 100.7(6) . . ?
O33 V11 O35 96.6(5) . . ?
O32 V11 O35 155.4(4) . . ?
O34 V11 O96 96.1(6) . 2_666 ?
O33 V11 O96 159.7(4) . 2_666 ?
O32 V11 O96 89.3(4) . 2_666 ?
O35 V11 O96 89.8(5) . 2_666 ?
O34 V11 O21 171.4(6) . . ?
O33 V11 O21 83.6(4) . . ?
O32 V11 O21 84.1(3) . . ?
O35 V11 O21 71.6(4) . . ?
O96 V11 O21 80.2(4) 2_666 . ?
O34 V11 V10 107.1(5) . . ?
O33 V11 V10 38.3(3) . . ?
O32 V11 V10 38.6(3) . . ?
O35 V11 V10 130.3(3) . . ?
O96 V11 V10 126.1(3) 2_666 . ?
O21 V11 V10 81.3(2) . . ?
O36 V12 O37 104.5(6) . . ?
O36 V12 O38 103.4(6) . . ?
O37 V12 O38 76.9(4) . . ?
O36 V12 O35 99.2(6) . . ?
O37 V12 O35 94.5(5) . . ?
O38 V12 O35 157.2(4) . . ?
O36 V12 O95 94.9(6) . 2_666 ?
O37 V12 O95 158.1(4) . 2_666 ?
O38 V12 O95 88.9(4) . 2_666 ?
O35 V12 O95 92.4(5) . 2_666 ?
O36 V12 O21 168.6(6) . . ?
O37 V12 O21 84.3(4) . . ?
O38 V12 O21 85.6(4) . . ?
O35 V12 O21 72.5(4) . . ?
O95 V12 O21 78.0(4) 2_666 . ?
O36 V12 V7 108.4(5) . . ?
O37 V12 V7 37.7(3) . . ?
O38 V12 V7 39.1(3) . . ?
O35 V12 V7 128.8(3) . . ?
O95 V12 V7 125.9(3) 2_666 . ?
O21 V12 V7 83.0(2) . . ?
O43 V13 O44 100.3(4) . . ?
O43 V13 O45 104.1(4) . . ?
O44 V13 O45 76.2(3) . . ?
O43 V13 O57 98.7(4) . . ?
O44 V13 O57 96.6(3) . . ?
O45 V13 O57 156.9(3) . . ?
O43 V13 O101 97.2(4) . . ?
O44 V13 O101 159.6(3) . . ?
O45 V13 O101 89.5(3) . . ?
O57 V13 O101 91.0(3) . . ?
O43 V13 O40 170.4(4) . . ?
O44 V13 O40 82.6(3) . . ?
O45 V13 O40 85.5(3) . . ?
O57 V13 O40 71.7(3) . . ?
O101 V13 O40 81.8(3) . . ?
O43 V13 V14 106.9(3) . . ?
O44 V13 V14 38.1(2) . . ?
O45 V13 V14 38.1(2) . . ?
O57 V13 V14 130.4(2) . . ?
O101 V13 V14 125.7(2) . . ?
O40 V13 V14 81.08(18) . . ?
O46 V14 O45 105.1(4) . . ?
O46 V14 O44 101.4(4) . . ?
O45 V14 O44 77.0(3) . . ?
O46 V14 O47 97.9(4) . . ?
O45 V14 O47 157.0(3) . . ?
O44 V14 O47 97.1(3) . . ?
O46 V14 O97 96.1(4) . . ?
O45 V14 O97 89.1(3) . . ?
O44 V14 O97 159.9(3) . . ?
O47 V14 O97 90.2(4) . . ?
O46 V14 O41 169.4(4) . . ?
O45 V14 O41 85.0(3) . . ?
O44 V14 O41 84.0(3) . . ?
O47 V14 O41 72.2(3) . . ?
O97 V14 O41 80.4(3) . . ?
O46 V14 V13 108.3(3) . . ?
O45 V14 V13 38.6(2) . . ?
O44 V14 V13 38.5(2) . . ?
O47 V14 V13 131.1(3) . . ?
O97 V14 V13 125.7(3) . . ?
O41 V14 V13 81.60(19) . . ?
O48 V15 O50 100.7(5) . . ?
O48 V15 O49 103.5(4) . . ?
O50 V15 O49 76.6(3) . . ?
O48 V15 O47 97.8(4) . . ?
O50 V15 O47 93.8(3) . . ?
O49 V15 O47 157.8(3) . . ?
O48 V15 O98 99.1(5) . . ?
O50 V15 O98 158.0(3) . . ?
O49 V15 O98 89.6(3) . . ?
O47 V15 O98 92.8(3) . . ?
O48 V15 O41 169.9(4) . . ?
O50 V15 O41 83.6(3) . . ?
O49 V15 O41 86.3(3) . . ?
O47 V15 O41 72.7(3) . . ?
O98 V15 O41 78.5(3) . . ?
O48 V15 V16 106.2(4) . . ?
O50 V15 V16 37.8(2) . . ?
O49 V15 V16 38.8(2) . . ?
O47 V15 V16 128.5(3) . . ?
O98 V15 V16 126.1(2) . . ?
O41 V15 V16 82.84(19) . . ?
O51 V16 O50 100.2(4) . . ?
O51 V16 O52 100.1(4) . . ?
O50 V16 O52 96.8(4) . . ?
O51 V16 O49 105.1(4) . . ?
O50 V16 O49 76.6(3) . . ?
O52 V16 O49 154.7(3) . . ?
O51 V16 O87 97.4(4) . 2_666 ?
O50 V16 O87 159.6(3) . 2_666 ?
O52 V16 O87 90.2(3) . 2_666 ?
O49 V16 O87 88.9(3) . 2_666 ?
O51 V16 O39 172.3(4) . . ?
O50 V16 O39 82.7(3) . . ?
O52 V16 O39 72.4(3) . . ?
O49 V16 O39 82.6(3) . . ?
O87 V16 O39 81.1(3) 2_666 . ?
O51 V16 V15 106.8(4) . . ?
O50 V16 V15 38.0(2) . . ?
O52 V16 V15 130.0(2) . . ?
O49 V16 V15 38.6(2) . . ?
O87 V16 V15 125.9(2) 2_666 . ?
O39 V16 V15 79.92(18) . . ?
O53 V17 O54 105.4(4) . . ?
O53 V17 O55 98.9(4) . . ?
O54 V17 O55 76.3(3) . . ?
O53 V17 O52 99.1(4) . . ?
O54 V17 O52 154.9(3) . . ?
O55 V17 O52 94.9(3) . . ?
O53 V17 O88 98.7(4) . 2_666 ?
O54 V17 O88 88.7(3) . 2_666 ?
O55 V17 O88 159.4(3) . 2_666 ?
O52 V17 O88 92.8(3) . 2_666 ?
O53 V17 O39 171.4(4) . . ?
O54 V17 O39 83.2(3) . . ?
O55 V17 O39 83.7(3) . . ?
O52 V17 O39 72.4(3) . . ?
O88 V17 O39 80.5(3) 2_666 . ?
O53 V17 V18 106.4(3) . . ?
O54 V17 V18 38.1(2) . . ?
O55 V17 V18 38.2(2) . . ?
O52 V17 V18 128.7(3) . . ?
O88 V17 V18 125.2(2) 2_666 . ?
O39 V17 V18 80.73(17) . . ?
O56 V18 O54 103.5(4) . . ?
O56 V18 O55 102.1(4) . . ?
O54 V18 O55 77.0(3) . . ?
O56 V18 O57 99.3(4) . . ?
O54 V18 O57 157.0(3) . . ?
O55 V18 O57 95.2(3) . . ?
O56 V18 O102 96.6(4) . . ?
O54 V18 O102 88.3(3) . . ?
O55 V18 O102 158.4(3) . . ?
O57 V18 O102 92.2(3) . . ?
O56 V18 O40 170.7(3) . . ?
O54 V18 O40 85.1(3) . . ?
O55 V18 O40 83.3(3) . . ?
O57 V18 O40 72.4(3) . . ?
O102 V18 O40 79.7(3) . . ?
O56 V18 V17 107.3(3) . . ?
O54 V18 V17 38.5(2) . . ?
O55 V18 V17 38.6(2) . . ?
O57 V18 V17 129.8(2) . . ?
O102 V18 V17 124.8(2) . . ?
O40 V18 V17 81.65(18) . . ?
O76 V19 O62 99.4(6) . . ?
O76 V19 O75 99.9(5) . . ?
O62 V19 O75 97.0(4) . . ?
O76 V19 O63 103.9(5) . . ?
O62 V19 O63 76.9(4) . . ?
O75 V19 O63 156.0(4) . . ?
O76 V19 O107 96.3(6) . . ?
O62 V19 O107 161.0(4) . . ?
O75 V19 O107 90.9(4) . . ?
O63 V19 O107 88.9(4) . . ?
O76 V19 O59 171.6(5) . . ?
O62 V19 O59 84.4(4) . . ?
O75 V19 O59 72.1(3) . . ?
O63 V19 O59 84.2(3) . . ?
O107 V19 O59 81.6(3) . . ?
O76 V19 V20 106.0(4) . . ?
O62 V19 V20 38.6(2) . . ?
O75 V19 V20 131.0(3) . . ?
O63 V19 V20 38.3(3) . . ?
O107 V19 V20 125.8(3) . . ?
O59 V19 V20 81.6(2) . . ?
O64 V20 O63 103.5(5) . . ?
O64 V20 O62 101.6(4) . . ?
O63 V20 O62 76.7(4) . . ?
O64 V20 O65 100.1(5) . . ?
O63 V20 O65 156.1(3) . . ?
O62 V20 O65 95.5(4) . . ?
O64 V20 O103 95.4(4) . . ?
O63 V20 O103 89.6(4) . . ?
O62 V20 O103 160.2(3) . . ?
O65 V20 O103 91.3(4) . . ?
O64 V20 O60 171.1(5) . . ?
O63 V20 O60 85.1(3) . . ?
O62 V20 O60 82.3(3) . . ?
O65 V20 O60 71.4(3) . . ?
O103 V20 O60 82.3(3) . . ?
O64 V20 V19 107.2(4) . . ?
O63 V20 V19 38.8(2) . . ?
O62 V20 V19 38.0(3) . . ?
O65 V20 V19 129.3(3) . . ?
O103 V20 V19 126.5(3) . . ?
O60 V20 V19 80.8(2) . . ?
O66 V21 O68 104.6(5) . . ?
O66 V21 O67 101.6(5) . . ?
O68 V21 O67 75.7(4) . . ?
O66 V21 O65 97.8(5) . . ?
O68 V21 O65 157.2(4) . . ?
O67 V21 O65 95.5(4) . . ?
O66 V21 O104 96.0(4) . . ?
O68 V21 O104 89.5(3) . . ?
O67 V21 O104 159.3(3) . . ?
O65 V21 O104 92.7(3) . . ?
O66 V21 O60 169.3(4) . . ?
O68 V21 O60 85.6(3) . . ?
O67 V21 O60 83.7(3) . . ?
O65 V21 O60 72.3(3) . . ?
O104 V21 O60 80.7(3) . . ?
O66 V21 V22 108.1(4) . . ?
O68 V21 V22 37.6(2) . . ?
O67 V21 V22 38.2(3) . . ?
O65 V21 V22 129.8(3) . . ?
O104 V21 V22 125.2(2) . . ?
O60 V21 V22 81.83(19) . . ?
O69 V22 O68 105.8(4) . . ?
O69 V22 O70 98.8(4) . . ?
O68 V22 O70 155.3(4) . . ?
O69 V22 O67 102.4(4) . . ?
O68 V22 O67 75.6(4) . . ?
O70 V22 O67 96.6(4) . . ?
O69 V22 O89 95.7(4) . 2_666 ?
O68 V22 O89 88.4(3) . 2_666 ?
O70 V22 O89 92.0(3) . 2_666 ?
O67 V22 O89 158.5(4) . 2_666 ?
O69 V22 O58 170.0(4) . . ?
O68 V22 O58 83.3(3) . . ?
O70 V22 O58 72.4(3) . . ?
O67 V22 O58 83.7(4) . . ?
O89 V22 O58 80.2(3) 2_666 . ?
O69 V22 V21 109.4(3) . . ?
O68 V22 V21 37.6(3) . . ?
O70 V22 V21 129.8(3) . . ?
O67 V22 V21 38.1(3) . . ?
O89 V22 V21 124.2(2) 2_666 . ?
O58 V22 V21 80.33(19) . . ?
O71 V23 O72 100.6(4) . . ?
O71 V23 O73 104.7(4) . . ?
O72 V23 O73 76.7(4) . . ?
O71 V23 O70 98.9(4) . . ?
O72 V23 O70 96.7(4) . . ?
O73 V23 O70 156.3(3) . . ?
O71 V23 O90 95.8(4) . 2_666 ?
O72 V23 O90 160.8(3) . 2_666 ?
O73 V23 O90 89.5(3) . 2_666 ?
O70 V23 O90 90.6(4) . 2_666 ?
O71 V23 O58 170.3(4) . . ?
O72 V23 O58 84.4(3) . . ?
O73 V23 O58 84.5(3) . . ?
O70 V23 O58 72.1(3) . . ?
O90 V23 O58 81.0(3) 2_666 . ?
O71 V23 V24 108.0(4) . . ?
O72 V23 V24 38.2(3) . . ?
O73 V23 V24 38.5(2) . . ?
O70 V23 V24 130.1(3) . . ?
O90 V23 V24 126.2(2) 2_666 . ?
O58 V23 V24 81.1(2) . . ?
O74 V24 O72 102.6(5) . . ?
O74 V24 O73 103.6(5) . . ?
O72 V24 O73 76.6(4) . . ?
O74 V24 O75 99.4(5) . . ?
O72 V24 O75 94.7(4) . . ?
O73 V24 O75 156.7(4) . . ?
O74 V24 O108 95.6(5) . . ?
O72 V24 O108 159.1(4) . . ?
O73 V24 O108 89.2(4) . . ?
O75 V24 O108 92.5(4) . . ?
O74 V24 O59 169.2(5) . . ?
O72 V24 O59 85.1(3) . . ?
O73 V24 O59 85.6(3) . . ?
O75 V24 O59 72.1(3) . . ?
O108 V24 O59 78.5(3) . . ?
O74 V24 V23 108.6(4) . . ?
O72 V24 V23 38.2(3) . . ?
O73 V24 V23 38.5(3) . . ?
O75 V24 V23 128.6(3) . . ?
O108 V24 V23 125.4(3) . . ?
O59 V24 V23 82.2(2) . . ?
O109 V25 O93 101.6(4) . . ?
O109 V25 O100 99.9(4) . . ?
O93 V25 O100 86.6(4) . . ?
O109 V25 O92 100.4(5) . 2_666 ?
O93 V25 O92 88.9(4) . 2_666 ?
O100 V25 O92 159.8(5) . 2_666 ?
O109 V25 O105 99.7(4) . . ?
O93 V25 O105 158.7(4) . . ?
O100 V25 O105 89.5(4) . . ?
O92 V25 O105 87.5(5) 2_666 . ?
O109 V25 O110 179.6(5) . . ?
O93 V25 O110 78.0(4) . . ?
O100 V25 O110 79.9(4) . . ?
O92 V25 O110 79.9(4) 2_666 . ?
O105 V25 O110 80.7(4) . . ?
O113 V26 O112 72.0 . . ?
O113 V26 O99 99.1(4) . . ?
O112 V26 O99 171.1(4) . . ?
O113 V26 O111 95.9 . . ?
O112 V26 O111 91.1 . . ?
O99 V26 O111 89.3(4) . . ?
O113 V26 O106 94.7(5) . . ?
O112 V26 O106 88.5(5) . . ?
O99 V26 O106 92.9(6) . . ?
O111 V26 O106 168.7(5) . . ?
O113 V26 O109 173.19(19) . . ?
O112 V26 O109 101.22(19) . . ?
O99 V26 O109 87.7(5) . . ?
O111 V26 O109 84.28(18) . . ?
O106 V26 O109 84.7(5) . . ?
O114 V27 O115 96.6 . . ?
O114 V27 O116 93.9 . . ?
O115 V27 O116 87.3 . . ?
O114 V27 O91 90.9(5) . . ?
O115 V27 O91 169.8(5) . . ?
O116 V27 O91 85.2(5) . . ?
O114 V27 O94 95.7(3) . 2_666 ?
O115 V27 O94 89.5(3) . 2_666 ?
O116 V27 O94 170.1(3) . 2_666 ?
O91 V27 O94 96.6(6) . 2_666 ?
O114 V27 O109 179.29(16) . 2_666 ?
O115 V27 O109 83.71(19) . 2_666 ?
O116 V27 O109 86.71(19) . 2_666 ?
O91 V27 O109 88.9(5) . 2_666 ?
O94 V27 O109 83.7(3) 2_666 2_666 ?

_refine_diff_density_max         1.667
_refine_diff_density_min         -3.731
_refine_diff_density_rms         0.156


