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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20190408_sq
_database_code_depnum_ccdc_archive 'CCDC 2054446'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C328 H616 N40 O216 P8 S0 V48'
_chemical_formula_weight         11269.45

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   24.986(2)
_cell_length_b                   41.240(4)
_cell_length_c                   25.1687(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.986(2)
_cell_angle_gamma                90
_cell_volume                     24524(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9799
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      26.39

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             11632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.986
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7435
_exptl_absorpt_correction_T_max  0.8768
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS 3.0'
_diffrn_measurement_device_type  'Bruker PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106753
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.153
_diffrn_reflns_theta_max         26.533
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             48197
_reflns_number_gt                30807
_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, C, N, O, P atoms on the cubic framework were 
 anisotropically refined. Hydrogen atoms were modeled according
 to idealized positions. Most of the disordered solvent molecules and 
 counterions could not be modeled, and the SQUEEZE procedure of PLATON
 was used in the refinement.The missing hydrogen atoms, disordered 
 countercation atoms and solvent water molecules
 that cannot be located in the Fourier difference map 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)+(0.1415P)²] 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         48197
_refine_ls_number_parameters     2176
_refine_ls_number_restraints     567
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.2506
_refine_ls_wR_factor_gt          0.2301
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_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 0.3370(2) 0.09065(14) 0.2809(2) 0.0481(13) Uani 1 1 d . . . . .
C2 C 0.3916(2) 0.07233(14) 0.3011(2) 0.0479(12) Uani 1 1 d . . . . .
C3 C 0.4423(2) 0.08565(15) 0.2992(2) 0.0527(14) Uani 1 1 d . . . . .
H3 H 0.443156 0.106348 0.284880 0.063 Uiso 1 1 d R U . . .
C4 C 0.4912(2) 0.06752(15) 0.3193(3) 0.0558(15) Uani 1 1 d . . . . .
C5 C 0.4916(2) 0.03761(14) 0.3431(2) 0.0502(13) Uani 1 1 d . . . . .
H5 H 0.525419 0.026281 0.357908 0.060 Uiso 1 1 d R U . . .
C6 C 0.4407(2) 0.02445(13) 0.3452(2) 0.0464(12) Uani 1 1 d . . . . .
C7 C 0.3923(2) 0.04179(14) 0.3236(2) 0.0477(13) Uani 1 1 d . . . . .
H7 H 0.358369 0.032750 0.323944 0.057 Uiso 1 1 d R U . . .
C8 C 0.4413(2) -0.00757(13) 0.3743(2) 0.0467(12) Uani 1 1 d . . . . .
C9 C 0.6021(2) 0.11451(15) 0.2971(3) 0.0587(15) Uani 1 1 d . . . . .
C10 C 0.6041(2) 0.14349(15) 0.2712(3) 0.0556(14) Uani 1 1 d . . . . .
H10 H 0.571375 0.155851 0.257020 0.067 Uiso 1 1 d R U . . .
C11 C 0.6545(2) 0.15466(15) 0.2659(2) 0.0521(13) Uani 1 1 d . . . . .
C12 C 0.7027(2) 0.13570(14) 0.2864(2) 0.0527(14) Uani 1 1 d . . . . .
H12 H 0.736356 0.142806 0.282024 0.063 Uiso 1 1 d R U . . .
C13 C 0.7016(2) 0.10685(14) 0.3141(2) 0.0501(13) Uani 1 1 d . . . . .
C14 C 0.6509(2) 0.09572(15) 0.3195(3) 0.0595(15) Uani 1 1 d . . . . .
H14 H 0.649402 0.076310 0.337723 0.071 Uiso 1 1 d R U . . .
C15 C 0.6576(2) 0.18645(14) 0.2398(2) 0.0502(13) Uani 1 1 d . . . . .
C16 C 0.7557(2) 0.08844(14) 0.3406(2) 0.0506(13) Uani 1 1 d . . . . .
C17 C 0.3095(2) -0.14872(15) 0.2240(2) 0.0514(13) Uani 1 1 d . . . . .
C18 C 0.2902(2) -0.14466(15) 0.1608(2) 0.0533(14) Uani 1 1 d . . . . .
C19 C 0.2601(3) -0.11760(15) 0.1360(3) 0.0620(16) Uani 1 1 d . . . . .
H19 H 0.251051 -0.101616 0.157687 0.074 Uiso 1 1 d R U . . .
C20 C 0.2429(3) -0.11465(15) 0.0783(3) 0.0598(15) Uani 1 1 d . . . . .
C21 C 0.2546(3) -0.13810(16) 0.0445(3) 0.0605(15) Uani 1 1 d . . . . .
H21 H 0.241376 -0.136083 0.005558 0.073 Uiso 1 1 d R U . . .
C22 C 0.2874(2) -0.16505(15) 0.0708(2) 0.0540(14) Uani 1 1 d . . . . .
C23 C 0.3048(2) -0.16773(14) 0.1282(2) 0.0525(14) Uani 1 1 d . . . . .
H23 H 0.326959 -0.185309 0.145469 0.063 Uiso 1 1 d R U . . .
C24 C 0.1679(3) -0.05339(16) -0.0163(2) 0.0586(15) Uani 1 1 d . . . . .
C25 C 0.1625(3) -0.02723(15) 0.0166(2) 0.0554(14) Uani 1 1 d . . . . .
H25 H 0.177753 -0.028244 0.055595 0.067 Uiso 1 1 d R U . . .
C26 C 0.1350(2) 0.00032(14) -0.0088(2) 0.0495(13) Uani 1 1 d . . . . .
C27 C 0.1141(2) 0.00257(13) -0.0653(2) 0.0481(13) Uani 1 1 d . . . . .
H27 H 0.096410 0.021557 -0.082025 0.058 Uiso 1 1 d R U . . .
C28 C 0.1187(2) -0.02353(14) -0.0997(2) 0.0514(13) Uani 1 1 d . . . . .
C29 C 0.1455(3) -0.05140(15) -0.0739(2) 0.0570(15) Uani 1 1 d . . . . .
H29 H 0.148794 -0.068929 -0.095858 0.068 Uiso 1 1 d R U . . .
C30 C 0.1261(2) 0.02859(14) 0.0264(3) 0.0513(13) Uani 1 1 d . . . . .
C31 C 0.6107(2) -0.14472(15) 0.3406(3) 0.0530(14) Uani 1 1 d . . . . .
C32 C 0.6471(2) -0.13961(13) 0.3052(2) 0.0467(12) Uani 1 1 d . . . . .
C33 C 0.6915(2) -0.11762(13) 0.3218(2) 0.0486(13) Uani 1 1 d . . . . .
H33 H 0.697013 -0.105586 0.354424 0.058 Uiso 1 1 d R U . . .
C34 C 0.7277(2) -0.11310(14) 0.2911(2) 0.0490(13) Uani 1 1 d . . . . .
C35 C 0.7202(2) -0.12986(14) 0.2424(2) 0.0541(14) Uani 1 1 d . . . . .
H35 H 0.745107 -0.127231 0.222109 0.065 Uiso 1 1 d R U . . .
C36 C 0.6738(2) -0.15144(14) 0.2237(2) 0.0521(13) Uani 1 1 d . . . . .
C37 C 0.6391(2) -0.15636(14) 0.2553(2) 0.0514(13) Uani 1 1 d . . . . .
H37 H 0.609609 -0.171245 0.243180 0.062 Uiso 1 1 d R U . . .
C38 C 0.7759(3) -0.08980(15) 0.3130(3) 0.0559(14) Uani 1 1 d . . . . .
C39 C 0.2559(2) 0.18655(14) 0.0220(2) 0.0494(13) Uani 1 1 d . . . . .
C40 C 0.2963(2) 0.19111(14) -0.0107(2) 0.0493(13) Uani 1 1 d . . . . .
C41 C 0.2842(2) 0.17694(15) -0.0631(2) 0.0569(15) Uani 1 1 d . . . . .
H41 H 0.251444 0.164719 -0.078252 0.068 Uiso 1 1 d R U . . .
C42 C 0.3211(2) 0.18174(15) -0.0939(2) 0.0540(14) Uani 1 1 d . . . . .
C43 C 0.3675(2) 0.20126(15) -0.0737(2) 0.0556(14) Uani 1 1 d . . . . .
H43 H 0.391075 0.204737 -0.095112 0.067 Uiso 1 1 d R U . . .
C44 C 0.3788(2) 0.21627(15) -0.0216(3) 0.0546(14) Uani 1 1 d . . . . .
C45 C 0.3436(2) 0.21051(15) 0.0103(2) 0.0536(14) Uani 1 1 d . . . . .
H45 H 0.351586 0.219900 0.045625 0.064 Uiso 1 1 d R U . . .
C46 C 0.4291(2) 0.23871(15) -0.0003(2) 0.0497(13) Uani 1 1 d . . . . .
C47 C 0.7761(3) 0.0089(2) 0.2398(3) 0.1272(17) Uani 1 1 d G U . . .
C48 C 0.7559(3) 0.03869(16) 0.2155(3) 0.1336(17) Uani 1 1 d G U . . .
H48 H 0.775439 0.057632 0.229959 0.160 Uiso 1 1 d R U . . .
C49 C 0.7067(3) 0.04013(16) 0.1695(3) 0.1376(18) Uani 1 1 d G U . . .
H49 H 0.693200 0.060034 0.153189 0.165 Uiso 1 1 d R U . . .
C50 C 0.6775(2) 0.0118(2) 0.1478(3) 0.1382(18) Uani 1 1 d G U . . .
H50 H 0.644572 0.012787 0.116995 0.166 Uiso 1 1 d R U . . .
C51 C 0.6977(3) -0.01792(16) 0.1721(3) 0.1374(18) Uani 1 1 d G U . . .
H51 H 0.678178 -0.036859 0.157567 0.165 Uiso 1 1 d R U . . .
C52 C 0.7469(3) -0.01936(16) 0.2181(3) 0.1327(17) Uani 1 1 d G U . . .
H52 H 0.760421 -0.039263 0.234341 0.159 Uiso 1 1 d R U . . .
C53 C 0.5782(7) 0.1833(3) 0.0667(5) 0.216(3) Uani 1 1 d G U . . .
C54 C 0.5203(6) 0.1773(3) 0.0500(5) 0.217(3) Uani 1 1 d G U . . .
H54 H 0.494230 0.194768 0.040509 0.261 Uiso 1 1 calc R U . . .
C55 C 0.5007(4) 0.1456(4) 0.0471(4) 0.219(3) Uani 1 1 d G U . . .
H55 H 0.461146 0.141407 0.035700 0.262 Uiso 1 1 calc R U . . .
C56 C 0.5388(7) 0.1199(3) 0.0610(5) 0.219(3) Uani 1 1 d G U . . .
H56 H 0.525418 0.098265 0.059017 0.263 Uiso 1 1 calc R U . . .
C57 C 0.5967(6) 0.1260(3) 0.0777(4) 0.220(3) Uani 1 1 d G U . . .
H57 H 0.622774 0.108484 0.087144 0.264 Uiso 1 1 calc R U . . .
C58 C 0.6163(4) 0.1577(4) 0.0805(4) 0.219(3) Uani 1 1 d G U . . .
H58 H 0.655859 0.161845 0.091953 0.263 Uiso 1 1 calc R U . . .
C59 C 0.2733(4) 0.0928(3) 0.1037(4) 0.191(3) Uani 1 1 d G U . . .
C60 C 0.3101(6) 0.1130(2) 0.0881(4) 0.193(3) Uani 1 1 d G U . . .
H60 H 0.301124 0.134799 0.080545 0.231 Uiso 1 1 d R U . . .
C61 C 0.3603(5) 0.1007(3) 0.0837(4) 0.194(3) Uani 1 1 d G U . . .
H61 H 0.384914 0.114268 0.073276 0.233 Uiso 1 1 d R U . . .
C62 C 0.3737(4) 0.0682(3) 0.0950(4) 0.195(3) Uani 1 1 d G U . . .
H62 H 0.407265 0.059947 0.092041 0.235 Uiso 1 1 d R U . . .
C63 C 0.3369(6) 0.0479(2) 0.1106(4) 0.195(3) Uani 1 1 d G U . . .
H63 H 0.345834 0.026155 0.118078 0.235 Uiso 1 1 d R U . . .
C64 C 0.2867(5) 0.0602(3) 0.1149(4) 0.194(3) Uani 1 1 d G U . . .
H64 H 0.262044 0.046681 0.125351 0.233 Uiso 1 1 d R U . . .
C65 C 0.4494(3) -0.09239(18) 0.2765(2) 0.1197(16) Uani 1 1 d G U . . .
C66 C 0.4800(3) -0.10757(15) 0.2464(3) 0.1235(16) Uani 1 1 d G U . . .
H66 H 0.502962 -0.125253 0.261703 0.148 Uiso 1 1 d R U . . .
C67 C 0.4764(3) -0.09632(18) 0.1932(3) 0.1267(16) Uani 1 1 d G U . . .
H67 H 0.496911 -0.106470 0.173047 0.152 Uiso 1 1 d R U . . .
C68 C 0.4422(3) -0.06989(18) 0.1703(2) 0.1286(16) Uani 1 1 d G U . . .
H68 H 0.439752 -0.062361 0.134758 0.154 Uiso 1 1 d R U . . .
C69 C 0.4116(3) -0.05471(15) 0.2005(3) 0.1271(16) Uani 1 1 d G U . . .
H69 H 0.388647 -0.037029 0.185125 0.153 Uiso 1 1 d R U . . .
C70 C 0.4152(3) -0.06596(17) 0.2536(3) 0.1236(16) Uani 1 1 d G U . . .
H70 H 0.394695 -0.055810 0.273782 0.148 Uiso 1 1 d R U . . .
C71 C 1.0093(3) -0.04327(19) 0.3816(3) 0.081(2) Uani 1 1 d . U . . .
H71A H 1.003106 -0.039001 0.416690 0.121 Uiso 1 1 d R U . . .
H71B H 1.037274 -0.028549 0.377149 0.121 Uiso 1 1 d R U . . .
H71C H 1.022272 -0.065159 0.381418 0.121 Uiso 1 1 d R U . . .
C72 C 0.8606(4) -0.0695(2) 0.1936(3) 0.104(3) Uani 1 1 d . U . . .
H72A H 0.878053 -0.090084 0.192094 0.156 Uiso 1 1 d R U . . .
H72B H 0.863660 -0.055921 0.163708 0.156 Uiso 1 1 d R U . . .
H72C H 0.821405 -0.072730 0.189403 0.156 Uiso 1 1 d R U . . .
C73 C 1.0515(3) 0.02060(19) 0.2871(3) 0.081(2) Uani 1 1 d . U . . .
H73A H 1.074854 0.005500 0.313696 0.121 Uiso 1 1 d R U . . .
H73B H 1.064749 0.042264 0.297749 0.121 Uiso 1 1 d R U . . .
H73C H 1.053514 0.015975 0.250380 0.121 Uiso 1 1 d R U . . .
C74 C 0.9062(2) 0.02125(15) 0.1621(2) 0.0496(13) Uani 1 1 d . U . . .
C75 C 0.9818(3) 0.04000(18) 0.3983(3) 0.0716(18) Uani 1 1 d . U . . .
H75A H 0.980688 0.048159 0.433623 0.107 Uiso 1 1 d R U . . .
H75B H 1.020262 0.039341 0.398541 0.107 Uiso 1 1 d R U . . .
H75C H 0.966052 0.018540 0.392352 0.107 Uiso 1 1 d R U . . .
C76 C 0.8487(3) 0.10554(19) 0.2303(3) 0.081(2) Uani 1 1 d . U . . .
H76A H 0.877382 0.119849 0.226233 0.122 Uiso 1 1 d R U . . .
H76B H 0.821782 0.117728 0.242096 0.122 Uiso 1 1 d R U . . .
H76C H 0.829656 0.095292 0.194902 0.122 Uiso 1 1 d R U . . .
C77 C 0.8991(3) 0.08684(18) 0.4758(3) 0.0729(18) Uani 1 1 d . U . . .
H77A H 0.920415 0.104814 0.468976 0.109 Uiso 1 1 d R U . . .
H77B H 0.923575 0.073094 0.504198 0.109 Uiso 1 1 d R U . . .
H77C H 0.869081 0.094759 0.488260 0.109 Uiso 1 1 d R U . . .
C78 C 0.9176(3) -0.00356(16) 0.4875(2) 0.0631(16) Uani 1 1 d . U . . .
H78A H 0.901776 -0.006294 0.517249 0.095 Uiso 1 1 d R U . . .
H78B H 0.939606 0.015987 0.493614 0.095 Uiso 1 1 d R U . . .
H78C H 0.941341 -0.021755 0.486919 0.095 Uiso 1 1 d R U . . .
C79 C 0.7119(3) -0.00547(18) 0.3558(3) 0.0748(19) Uani 1 1 d . U . . .
H79A H 0.691806 0.002817 0.379585 0.112 Uiso 1 1 d R U . . .
H79B H 0.700435 -0.027444 0.345556 0.112 Uiso 1 1 d R U . . .
H79C H 0.703434 0.007591 0.322519 0.112 Uiso 1 1 d R U . . .
C80 C 0.9099(4) -0.0939(2) 0.4366(3) 0.089(2) Uani 1 1 d . U . . .
H80A H 0.918759 -0.086977 0.474931 0.133 Uiso 1 1 d R U . . .
H80B H 0.943042 -0.103113 0.431187 0.133 Uiso 1 1 d R U . . .
H80C H 0.880372 -0.109835 0.428202 0.133 Uiso 1 1 d R U . . .
C81 C 0.6064(5) 0.3196(3) 0.1545(5) 0.132(4) Uani 1 1 d . U . . .
H81A H 0.611916 0.327186 0.191976 0.198 Uiso 1 1 d R U . . .
H81B H 0.581115 0.333925 0.127976 0.198 Uiso 1 1 d R U . . .
H81C H 0.642182 0.319060 0.147944 0.198 Uiso 1 1 d R U . . .
C82 C 0.4893(3) 0.2193(2) 0.1709(4) 0.094(2) Uani 1 1 d . U . . .
H82A H 0.468215 0.231959 0.189164 0.141 Uiso 1 1 d R U . . .
H82B H 0.510612 0.202989 0.196351 0.141 Uiso 1 1 d R U . . .
H82C H 0.463753 0.209014 0.138240 0.141 Uiso 1 1 d R U . . .
C83 C 0.7174(4) 0.2791(2) 0.2733(4) 0.101(3) Uani 1 1 d . U . . .
H83A H 0.696578 0.279588 0.299279 0.151 Uiso 1 1 d R U . . .
H83B H 0.721924 0.300763 0.261533 0.151 Uiso 1 1 d R U . . .
H83C H 0.753980 0.269632 0.291179 0.151 Uiso 1 1 d R U . . .
C84 C 0.7617(3) 0.29057(17) 0.1431(3) 0.0718(18) Uani 1 1 d . U . . .
H84A H 0.801343 0.286651 0.160980 0.108 Uiso 1 1 d R U . . .
H84B H 0.747079 0.302556 0.168058 0.108 Uiso 1 1 d R U . . .
H84C H 0.756134 0.302824 0.109281 0.108 Uiso 1 1 d R U . . .
C85 C 0.7596(4) 0.1687(2) 0.1402(4) 0.096(2) Uani 1 1 d . U . . .
H85A H 0.799760 0.170686 0.158219 0.144 Uiso 1 1 d R U . . .
H85B H 0.752349 0.157340 0.105215 0.144 Uiso 1 1 d R U . . .
H85C H 0.743560 0.156791 0.164107 0.144 Uiso 1 1 d R U . . .
C86 C 0.7517(4) 0.2790(3) -0.0149(4) 0.123(3) Uani 1 1 d . U . . .
H86A H 0.770494 0.263845 -0.031828 0.185 Uiso 1 1 d R U . . .
H86B H 0.779341 0.290368 0.014873 0.185 Uiso 1 1 d R U . . .
H86C H 0.730771 0.294275 -0.042764 0.185 Uiso 1 1 d R U . . .
C87 C 0.6996(3) 0.19169(16) -0.0361(3) 0.0592(15) Uani 1 1 d . U . . .
C88 C 0.6303(4) 0.3098(3) 0.0360(5) 0.129(4) Uani 1 1 d . U . . .
H88A H 0.644851 0.297155 0.069706 0.194 Uiso 1 1 d R U . . .
H88B H 0.604098 0.325588 0.040864 0.194 Uiso 1 1 d R U . . .
H88C H 0.660951 0.320546 0.028193 0.194 Uiso 1 1 d R U . . .
C89 C 0.5302(4) 0.2129(2) -0.0918(4) 0.115(3) Uani 1 1 d . U . . .
H89A H 0.498854 0.205668 -0.079249 0.173 Uiso 1 1 calc R U . . .
H89B H 0.558062 0.195381 -0.086002 0.173 Uiso 1 1 calc R U . . .
H89C H 0.515586 0.218401 -0.131819 0.173 Uiso 1 1 calc R U . . .
C90 C 0.4788(4) 0.3319(2) 0.0199(4) 0.102(3) Uani 1 1 d . U . . .
H90A H 0.449014 0.330275 -0.015512 0.153 Uiso 1 1 d R U . . .
H90B H 0.505225 0.348308 0.017541 0.153 Uiso 1 1 d R U . . .
H90C H 0.463101 0.337564 0.048722 0.153 Uiso 1 1 d R U . . .
C91 C 0.0404(3) 0.1571(2) 0.0605(4) 0.095(2) Uani 1 1 d . U . . .
H91A H 0.008976 0.156521 0.026151 0.143 Uiso 1 1 d R U . . .
H91B H 0.048943 0.179202 0.072090 0.143 Uiso 1 1 d R U . . .
H91C H 0.030919 0.145379 0.089114 0.143 Uiso 1 1 d R U . . .
C92 C 0.1604(5) 0.1079(3) -0.0502(4) 0.119(3) Uani 1 1 d . U . . .
H92A H 0.178143 0.125006 -0.064297 0.178 Uiso 1 1 d R U . . .
H92B H 0.131260 0.098118 -0.080753 0.178 Uiso 1 1 d R U . . .
H92C H 0.188170 0.091868 -0.032028 0.178 Uiso 1 1 d R U . . .
C93 C 0.0027(3) 0.0648(2) 0.0678(3) 0.093(2) Uani 1 1 d . U . . .
H93A H -0.021656 0.081623 0.073112 0.139 Uiso 1 1 d R U . . .
H93B H 0.002464 0.046874 0.092089 0.139 Uiso 1 1 d R U . . .
H93C H -0.010588 0.057685 0.029430 0.139 Uiso 1 1 d R U . . .
C94 C 0.0855(3) 0.10113(18) 0.2092(3) 0.0693(18) Uani 1 1 d . U . . .
H94A H 0.082126 0.088078 0.239546 0.104 Uiso 1 1 d R U . . .
H94B H 0.051559 0.099336 0.177560 0.104 Uiso 1 1 d R U . . .
H94C H 0.091299 0.123366 0.221012 0.104 Uiso 1 1 d R U . . .
C95 C 0.2301(4) 0.01787(19) 0.2025(4) 0.095(2) Uani 1 1 d . U . . .
H95A H 0.270095 0.021634 0.218171 0.143 Uiso 1 1 d R U . . .
H95B H 0.222454 0.005123 0.168907 0.143 Uiso 1 1 d R U . . .
H95C H 0.217171 0.006466 0.229251 0.143 Uiso 1 1 d R U . . .
C96 C 0.2374(4) 0.1327(2) 0.3383(3) 0.102(3) Uani 1 1 d . U . . .
H96A H 0.269345 0.119647 0.358443 0.153 Uiso 1 1 d R U . . .
H96B H 0.205021 0.126357 0.348274 0.153 Uiso 1 1 d R U . . .
H96C H 0.245836 0.155145 0.347797 0.153 Uiso 1 1 d R U . . .
C97 C 0.1488(3) 0.1739(2) 0.1879(3) 0.086(2) Uani 1 1 d . U . . .
H97A H 0.127893 0.193810 0.177995 0.129 Uiso 1 1 d R U . . .
H97B H 0.145773 0.165942 0.222664 0.129 Uiso 1 1 d R U . . .
H97C H 0.133621 0.158174 0.158844 0.129 Uiso 1 1 d R U . . .
C98 C 0.3587(3) 0.1754(2) 0.1886(3) 0.085(2) Uani 1 1 d . U . . .
H98A H 0.376843 0.187547 0.222261 0.127 Uiso 1 1 d R U . . .
H98B H 0.360512 0.187466 0.156616 0.127 Uiso 1 1 d R U . . .
H98C H 0.377710 0.155017 0.190320 0.127 Uiso 1 1 d R U . . .
C99 C 0.1304(4) 0.22951(19) 0.0695(4) 0.095(2) Uani 1 1 d . U . . .
H99A H 0.122250 0.234251 0.103408 0.143 Uiso 1 1 d R U . . .
H99B H 0.095568 0.227589 0.038817 0.143 Uiso 1 1 d R U . . .
H99C H 0.152716 0.246704 0.061815 0.143 Uiso 1 1 d R U . . .
C100 C 0.4546(3) -0.20059(18) 0.4446(3) 0.0745(19) Uani 1 1 d . U . . .
H10A H 0.419715 -0.197136 0.452000 0.112 Uiso 1 1 d R U . . .
H10B H 0.485391 -0.191822 0.474911 0.112 Uiso 1 1 d R U . . .
H10C H 0.460409 -0.223414 0.441344 0.112 Uiso 1 1 d R U . . .
C101 C 0.4567(4) -0.1905(3) 0.2427(4) 0.113(3) Uani 1 1 d . U . . .
H10D H 0.451201 -0.213417 0.236975 0.169 Uiso 1 1 d R U . . .
H10E H 0.492658 -0.184485 0.239515 0.169 Uiso 1 1 d R U . . .
H10F H 0.427079 -0.179097 0.214884 0.169 Uiso 1 1 d R U . . .
C102 C 0.6116(4) -0.1846(2) 0.4798(4) 0.123(3) Uani 1 1 d . U . . .
H10G H 0.594669 -0.204886 0.484029 0.184 Uiso 1 1 d R U . . .
H10H H 0.625871 -0.174045 0.515731 0.184 Uiso 1 1 d R U . . .
H10I H 0.642083 -0.188310 0.465273 0.184 Uiso 1 1 d R U . . .
C103 C 0.5355(3) -0.1143(2) 0.5366(3) 0.079(2) Uani 1 1 d . U . . .
H10J H 0.546799 -0.136663 0.541123 0.119 Uiso 1 1 d R U . . .
H10K H 0.500442 -0.111788 0.544158 0.119 Uiso 1 1 d R U . . .
H10L H 0.564139 -0.101239 0.562393 0.119 Uiso 1 1 d R U . . .
C104 C 0.5812(3) -0.05444(19) 0.3732(3) 0.081(2) Uani 1 1 d . U . . .
H10M H 0.549163 -0.053402 0.339502 0.122 Uiso 1 1 d R U . . .
H10N H 0.611864 -0.065320 0.365546 0.122 Uiso 1 1 d R U . . .
H10O H 0.592723 -0.032866 0.386362 0.122 Uiso 1 1 d R U . . .
C105 C 0.4351(3) -0.0423(2) 0.5183(3) 0.083(2) Uani 1 1 d . U . . .
H10P H 0.418199 -0.021269 0.508630 0.125 Uiso 1 1 d R U . . .
H10Q H 0.471954 -0.039989 0.545805 0.125 Uiso 1 1 d R U . . .
H10R H 0.411729 -0.055335 0.533505 0.125 Uiso 1 1 d R U . . .
C106 C 0.3921(3) -0.12686(18) 0.4581(3) 0.077(2) Uani 1 1 d . U . . .
H10S H 0.371386 -0.144874 0.465786 0.116 Uiso 1 1 d R U . . .
H10T H 0.407232 -0.114080 0.491557 0.116 Uiso 1 1 d R U . . .
H10U H 0.422535 -0.134763 0.446251 0.116 Uiso 1 1 d R U . . .
C107 C 0.2865(3) -0.05472(18) 0.2855(3) 0.079(2) Uani 1 1 d . U . . .
H17A H 0.249155 -0.058688 0.287048 0.119 Uiso 1 1 d R U . . .
H17B H 0.287147 -0.059123 0.248260 0.119 Uiso 1 1 d R U . . .
H17C H 0.296536 -0.032475 0.294828 0.119 Uiso 1 1 d R U . . .
C108 C 0.2912(3) -0.1895(2) 0.3659(4) 0.095(2) Uani 1 1 d . U . . .
H18A H 0.257102 -0.191329 0.334368 0.143 Uiso 1 1 d R U . . .
H18B H 0.282430 -0.180712 0.397426 0.143 Uiso 1 1 d R U . . .
H18C H 0.307967 -0.210553 0.375442 0.143 Uiso 1 1 d R U . . .
C1S C 0.0959(6) 0.0951(4) 0.3741(6) 0.176(6) Uiso 1 1 d . . . . .
H1S1 H 0.068559 0.079904 0.378400 0.264 Uiso 1 1 d R U . . .
H1S2 H 0.131950 0.090964 0.402061 0.264 Uiso 1 1 d R U . . .
H1S3 H 0.099279 0.092906 0.337391 0.264 Uiso 1 1 d R U . . .
C2S C 0.0357(7) 0.1310(4) 0.4039(7) 0.221(8) Uiso 1 1 d D . . . .
H2S1 H 0.037760 0.115625 0.433182 0.331 Uiso 1 1 d R U . . .
H2S2 H 0.004358 0.125632 0.371133 0.331 Uiso 1 1 d R U . . .
H2S3 H 0.030473 0.152373 0.416430 0.331 Uiso 1 1 d R U . . .
C3S C 0.1348(7) 0.1459(4) 0.4260(7) 0.217(7) Uiso 1 1 d D . . . .
H3S1 H 0.148673 0.163006 0.408102 0.326 Uiso 1 1 d R U . . .
H3S2 H 0.164460 0.130463 0.441776 0.326 Uiso 1 1 d R U . . .
H3S3 H 0.122483 0.154832 0.455286 0.326 Uiso 1 1 d R U . . .
C4S C 0.0648(9) 0.1552(5) 0.3362(8) 0.261(10) Uiso 1 1 d . . . . .
H4S1 H 0.061929 0.176272 0.351312 0.391 Uiso 1 1 d R U . . .
H4S2 H 0.028640 0.149080 0.310262 0.391 Uiso 1 1 d R U . . .
H4S3 H 0.092247 0.155838 0.316961 0.391 Uiso 1 1 d R U . . .
C5S C 0.8989(7) 0.0710(4) 0.8908(6) 0.200(7) Uiso 1 1 d . . . . .
H5S1 H 0.860353 0.063725 0.876355 0.300 Uiso 1 1 d R U . . .
H5S2 H 0.899702 0.094149 0.894531 0.300 Uiso 1 1 d R U . . .
H5S3 H 0.916988 0.061274 0.926847 0.300 Uiso 1 1 d R U . . .
C6S C 0.8914(5) 0.0479(3) 0.7987(5) 0.139(4) Uiso 1 1 d . . . . .
H6S1 H 0.862302 0.035259 0.806128 0.208 Uiso 1 1 d R U . . .
H6S2 H 0.912486 0.034359 0.781615 0.208 Uiso 1 1 d R U . . .
H6S3 H 0.874350 0.065351 0.773678 0.208 Uiso 1 1 d R U . . .
C7S C 0.9554(8) 0.0944(4) 0.8386(7) 0.224(8) Uiso 1 1 d . . . . .
H7S1 H 0.925410 0.110076 0.826708 0.337 Uiso 1 1 d R U . . .
H7S2 H 0.970553 0.090613 0.808630 0.337 Uiso 1 1 d R U . . .
H7S3 H 0.984710 0.102470 0.870869 0.337 Uiso 1 1 d R U . . .
C8S C 0.9783(5) 0.0397(3) 0.8747(5) 0.135(4) Uiso 1 1 d . . . . .
H8S1 H 1.011137 0.049781 0.870144 0.203 Uiso 1 1 d R U . . .
H8S2 H 0.970861 0.019614 0.854490 0.203 Uiso 1 1 d R U . . .
H8S3 H 0.984776 0.035673 0.913910 0.203 Uiso 1 1 d R U . . .
C9S C 0.9119(12) 0.2534(7) 0.3087(11) 0.352(15) Uiso 1 1 d D . . . .
H9S1 H 0.870945 0.256549 0.292585 0.529 Uiso 1 1 d R U . . .
H9S2 H 0.920798 0.242843 0.345407 0.529 Uiso 1 1 d R U . . .
H9S3 H 0.930975 0.274508 0.313202 0.529 Uiso 1 1 d R U . . .
C10S C 0.9911(11) 0.2278(8) 0.2928(13) 0.43(2) Uiso 1 1 d D . . . .
H26A H 1.006179 0.211855 0.273741 0.646 Uiso 1 1 d R U . . .
H26B H 0.998627 0.221322 0.331207 0.646 Uiso 1 1 d R U . . .
H26C H 1.008583 0.248372 0.291672 0.646 Uiso 1 1 d R U . . .
C11S C 0.9107(8) 0.2373(4) 0.2100(8) 0.223(8) Uiso 1 1 d . . . . .
H11A H 0.877547 0.224396 0.192956 0.335 Uiso 1 1 d R U . . .
H11B H 0.938956 0.232249 0.193016 0.335 Uiso 1 1 d R U . . .
H11C H 0.901092 0.259844 0.204695 0.335 Uiso 1 1 d R U . . .
C12S C 0.9119(7) 0.1980(4) 0.2825(7) 0.199(7) Uiso 1 1 d . . . . .
H12A H 0.871529 0.195595 0.267426 0.299 Uiso 1 1 d R U . . .
H12B H 0.924219 0.194110 0.322224 0.299 Uiso 1 1 d R U . . .
H12C H 0.929665 0.182773 0.264749 0.299 Uiso 1 1 d R U . . .
C13S C 0.3020(5) 0.0225(3) 0.5031(5) 0.137(4) Uiso 1 1 d . . . . .
H13A H 0.275345 0.014611 0.520127 0.205 Uiso 1 1 d R U . . .
H13B H 0.324705 0.039274 0.526092 0.205 Uiso 1 1 d R U . . .
H13C H 0.326016 0.005042 0.499463 0.205 Uiso 1 1 d R U . . .
C14S C 0.2236(5) 0.0153(3) 0.4167(4) 0.130(4) Uiso 1 1 d . . . . .
H14A H 0.198068 0.026282 0.384923 0.195 Uiso 1 1 d R U . . .
H14B H 0.204109 0.009510 0.442480 0.195 Uiso 1 1 d R U . . .
H14C H 0.237571 -0.003995 0.404267 0.195 Uiso 1 1 d R U . . .
C15S C 0.3094(4) 0.0397(2) 0.4138(4) 0.096(2) Uiso 1 1 d . . . . .
H15A H 0.321161 0.018302 0.407318 0.144 Uiso 1 1 d R U . . .
H15B H 0.341765 0.052059 0.435090 0.144 Uiso 1 1 d R U . . .
H15C H 0.291344 0.050163 0.378438 0.144 Uiso 1 1 d R U . . .
C16S C 0.2453(4) 0.0709(2) 0.4491(4) 0.107(3) Uiso 1 1 d . . . . .
H16A H 0.236456 0.081624 0.413402 0.161 Uiso 1 1 d R U . . .
H16B H 0.271270 0.083917 0.477538 0.161 Uiso 1 1 d R U . . .
H16C H 0.211166 0.067817 0.458187 0.161 Uiso 1 1 d R U . . .
N1 N 0.5472(2) 0.10480(14) 0.2981(2) 0.0664(15) Uani 1 1 d . . . . .
N2 N 0.54676(19) 0.07823(13) 0.3180(2) 0.0596(13) Uani 1 1 d . . . . .
N3 N 0.2127(3) -0.08497(13) 0.0568(2) 0.0674(15) Uani 1 1 d . . . . .
N4 N 0.1970(3) -0.08312(14) 0.0053(2) 0.0705(15) Uani 1 1 d . . . . .
N5 N 0.6611(2) -0.16916(13) 0.1720(2) 0.0574(12) Uani 1 1 d . . . . .
N6 N 0.3065(2) 0.16440(13) -0.1461(2) 0.0556(12) Uani 1 1 d . . . . .
N1S N 0.0834(5) 0.1314(3) 0.3847(5) 0.168(4) Uiso 1 1 d D . . . .
N2S N 0.9294(4) 0.0616(2) 0.8511(4) 0.115(3) Uiso 1 1 d . . . . .
N3S N 0.9311(11) 0.2335(6) 0.2719(11) 0.311(10) Uiso 1 1 d D . . . .
N4S N 0.2701(3) 0.03725(16) 0.4453(3) 0.0774(16) Uiso 1 1 d . . . . .
O1 O 1.00099(18) -0.04567(11) 0.25181(19) 0.0651(11) Uani 1 1 d . . . . .
O2 O 0.95834(14) -0.03893(9) 0.33813(15) 0.0475(9) Uani 1 1 d . . . . .
O3 O 0.88806(16) -0.05447(9) 0.24483(15) 0.0513(9) Uani 1 1 d . . . . .
O4 O 0.9281(2) -0.10251(10) 0.32560(19) 0.0678(12) Uani 1 1 d . . . . .
O5 O 0.89047(17) -0.06790(9) 0.40003(16) 0.0536(9) Uani 1 1 d . . . . .
O6 O 0.84356(14) -0.02535(9) 0.32458(14) 0.0437(8) Uani 1 1 d . . . . .
O7 O 0.8199(2) -0.05410(11) 0.45990(18) 0.0708(12) Uani 1 1 d . . . . .
O8 O 0.81599(17) -0.09124(10) 0.29352(17) 0.0570(10) Uani 1 1 d . . . . .
O9 O 0.77237(17) -0.07082(10) 0.35176(18) 0.0613(11) Uani 1 1 d . . . . .
O10 O 0.87426(14) -0.00175(9) 0.43641(14) 0.0456(8) Uani 1 1 d . . . . .
O11 O 0.77032(14) -0.00403(9) 0.38385(15) 0.0493(9) Uani 1 1 d . . . . .
O12 O 0.80722(18) 0.03866(11) 0.47530(16) 0.0599(10) Uani 1 1 d . . . . .
O13 O 0.75471(15) 0.06513(10) 0.37188(16) 0.0528(9) Uani 1 1 d . . . . .
O14 O 0.87641(15) 0.06878(9) 0.42574(15) 0.0491(9) Uani 1 1 d . . . . .
O15 O 0.83805(13) 0.03515(8) 0.33644(14) 0.0409(8) Uani 1 1 d . . . . .
O16 O 0.79782(15) 0.09824(10) 0.32828(17) 0.0532(9) Uani 1 1 d . . . . .
O17 O 0.90547(17) 0.11920(10) 0.36979(18) 0.0618(11) Uani 1 1 d . . . . .
O18 O 0.94997(14) 0.06025(9) 0.35437(14) 0.0438(8) Uani 1 1 d . . . . .
O19 O 0.87532(15) 0.08185(9) 0.27086(15) 0.0471(8) Uani 1 1 d . . . . .
O20 O 0.98578(17) 0.08331(10) 0.26844(18) 0.0616(11) Uani 1 1 d . . . . .
O21 O 0.89164(14) 0.01210(8) 0.27614(14) 0.0409(8) Uani 1 1 d . . . . .
O22 O 0.99577(14) 0.01737(9) 0.28622(15) 0.0471(8) Uani 1 1 d . . . . .
O23 O 0.90981(16) 0.04711(10) 0.18927(15) 0.0525(9) Uani 1 1 d . . . . .
O24 O 0.92221(17) -0.00622(10) 0.18190(15) 0.0532(9) Uani 1 1 d . . . . .
O25 O 0.80727(18) 0.23308(14) 0.0838(2) 0.0821(14) Uani 1 1 d . . . . .
O26 O 0.73292(16) 0.26075(9) 0.12965(16) 0.0540(9) Uani 1 1 d . . . . .
O27 O 0.73594(16) 0.19971(10) 0.13002(17) 0.0575(10) Uani 1 1 d . . . . .
O28 O 0.78837(17) 0.23210(13) 0.2319(2) 0.0764(13) Uani 1 1 d . . . . .
O29 O 0.70156(15) 0.19171(10) 0.22709(17) 0.0553(10) Uani 1 1 d . . . . .
O30 O 0.61744(16) 0.20599(10) 0.23398(17) 0.0564(10) Uani 1 1 d . . . . .
O31 O 0.68786(17) 0.26069(11) 0.22496(16) 0.0605(11) Uani 1 1 d . . . . .
O32 O 0.63487(14) 0.22939(9) 0.13713(15) 0.0457(8) Uani 1 1 d . . . . .
O33 O 0.5926(2) 0.26785(12) 0.25574(18) 0.0701(12) Uani 1 1 d . . . . .
O34 O 0.58304(16) 0.28886(9) 0.14934(16) 0.0542(9) Uani 1 1 d . . . . .
O35 O 0.52703(15) 0.23953(10) 0.15449(16) 0.0517(9) Uani 1 1 d . . . . .
O36 O 0.55429(14) 0.24686(9) 0.05262(15) 0.0470(8) Uani 1 1 d . . . . .
O37 O 0.46950(18) 0.29837(11) 0.12451(19) 0.0665(11) Uani 1 1 d . . . . .
O38 O 0.44064(16) 0.24820(10) 0.04978(16) 0.0563(10) Uani 1 1 d . . . . .
O39 O 0.50581(16) 0.30195(10) 0.03199(17) 0.0553(10) Uani 1 1 d . . . . .
O40 O 0.45333(16) 0.24602(11) -0.03429(16) 0.0589(10) Uani 1 1 d . . . . .
O41 O 0.49220(19) 0.29697(12) -0.07970(19) 0.0705(12) Uani 1 1 d . . . . .
O42 O 0.60174(15) 0.28953(9) -0.00936(16) 0.0524(9) Uani 1 1 d . . . . .
O43 O 0.55571(16) 0.24002(10) -0.06104(16) 0.0544(9) Uani 1 1 d . . . . .
O44 O 0.64690(14) 0.22907(9) 0.04166(15) 0.0476(9) Uani 1 1 d . . . . .
O45 O 0.63607(19) 0.27270(12) -0.09759(19) 0.0743(13) Uani 1 1 d . . . . .
O46 O 0.71502(16) 0.26293(11) 0.00742(18) 0.0612(11) Uani 1 1 d . . . . .
O47 O 0.66014(17) 0.21098(11) -0.06224(17) 0.0602(10) Uani 1 1 d . . . . .
O48 O 0.73041(17) 0.19349(11) 0.01514(17) 0.0614(11) Uani 1 1 d . . . . .
O49 O 0.02545(17) 0.10060(11) -0.02735(18) 0.0669(11) Uani 1 1 d . . . . .
O50 O 0.08781(15) 0.14220(9) 0.05211(16) 0.0522(9) Uani 1 1 d . . . . .
O51 O 0.13646(17) 0.11969(9) -0.01156(15) 0.0517(9) Uani 1 1 d . . . . .
O52 O 0.09462(19) 0.18345(11) -0.03115(18) 0.0673(12) Uani 1 1 d . . . . .
O53 O 0.20744(14) 0.14498(8) 0.09407(14) 0.0423(8) Uani 1 1 d . . . . .
O54 O 0.15994(16) 0.19994(9) 0.07577(16) 0.0521(9) Uani 1 1 d . . . . .
O55 O 0.20821(16) 0.17474(10) -0.00415(15) 0.0536(9) Uani 1 1 d . . . . .
O56 O 0.27333(16) 0.19539(10) 0.07221(15) 0.0513(9) Uani 1 1 d . . . . .
O57 O 0.25018(18) 0.23010(10) 0.15389(17) 0.0613(10) Uani 1 1 d . . . . .
O58 O 0.20718(15) 0.17956(9) 0.19498(15) 0.0479(9) Uani 1 1 d . . . . .
O59 O 0.30258(14) 0.16954(9) 0.18390(15) 0.0481(9) Uani 1 1 d . . . . .
O60 O 0.2981(2) 0.17919(11) 0.29167(17) 0.0681(12) Uani 1 1 d . . . . .
O61 O 0.23297(14) 0.11327(8) 0.18419(14) 0.0429(8) Uani 1 1 d . . . . .
O62 O 0.22558(17) 0.12814(10) 0.28012(15) 0.0561(10) Uani 1 1 d . . . . .
O63 O 0.33839(15) 0.12047(10) 0.26876(16) 0.0528(9) Uani 1 1 d . . . . .
O64 O 0.29354(15) 0.07461(10) 0.27720(16) 0.0540(10) Uani 1 1 d . . . . .
O65 O 0.19410(17) 0.06595(12) 0.29691(17) 0.0657(12) Uani 1 1 d . . . . .
O66 O 0.20182(15) 0.04749(9) 0.19135(16) 0.0508(9) Uani 1 1 d . . . . .
O67 O 0.13174(14) 0.09040(9) 0.19422(15) 0.0485(9) Uani 1 1 d . . . . .
O68 O 0.08993(18) 0.02838(11) 0.16015(18) 0.0661(11) Uani 1 1 d . . . . .
O69 O 0.13725(17) 0.02399(10) 0.07851(16) 0.0546(10) Uani 1 1 d . . . . .
O70 O 0.10678(18) 0.05389(9) -0.00095(16) 0.0572(10) Uani 1 1 d . . . . .
O71 O 0.05879(15) 0.07658(10) 0.08043(16) 0.0548(10) Uani 1 1 d . . . . .
O72 O 0.16347(14) 0.09000(8) 0.09605(14) 0.0415(8) Uani 1 1 d . . . . .
O73 O 0.37327(19) -0.22247(10) 0.31562(19) 0.0647(11) Uani 1 1 d . . . . .
O74 O 0.32993(16) -0.16894(9) 0.35261(17) 0.0533(9) Uani 1 1 d . . . . .
O75 O 0.33900(17) -0.17302(9) 0.24301(16) 0.0553(10) Uani 1 1 d . . . . .
O76 O 0.29143(16) -0.12803(10) 0.25134(16) 0.0538(9) Uani 1 1 d . . . . .
O77 O 0.39766(14) -0.13125(8) 0.32943(15) 0.0458(8) Uani 1 1 d . . . . .
O78 O 0.24944(17) -0.12176(11) 0.33786(18) 0.0622(11) Uani 1 1 d . . . . .
O79 O 0.35520(16) -0.10707(9) 0.41436(15) 0.0516(9) Uani 1 1 d . . . . .
O80 O 0.32565(15) -0.07485(9) 0.32495(15) 0.0505(9) Uani 1 1 d . . . . .
O81 O 0.44445(15) -0.08089(9) 0.37990(15) 0.0467(8) Uani 1 1 d . . . . .
O82 O 0.32528(17) -0.04431(11) 0.42332(18) 0.0633(11) Uani 1 1 d . . . . .
O83 O 0.39366(15) -0.01950(9) 0.36915(16) 0.0507(9) Uani 1 1 d . . . . .
O84 O 0.43863(16) -0.05670(10) 0.47038(15) 0.0542(9) Uani 1 1 d . . . . .
O85 O 0.48840(16) -0.01873(9) 0.40240(16) 0.0519(9) Uani 1 1 d . . . . .
O86 O 0.55169(18) -0.03990(12) 0.50708(17) 0.0672(12) Uani 1 1 d . . . . .
O87 O 0.56632(16) -0.07139(10) 0.41491(16) 0.0550(10) Uani 1 1 d . . . . .
O88 O 0.52897(17) -0.10381(10) 0.47926(16) 0.0592(10) Uani 1 1 d . . . . .
O89 O 0.63984(19) -0.11394(12) 0.49173(19) 0.0739(12) Uani 1 1 d . . . . .
O90 O 0.50352(14) -0.12824(9) 0.36701(15) 0.0480(9) Uani 1 1 d . . . . .
O91 O 0.61906(17) -0.12488(11) 0.38066(18) 0.0632(11) Uani 1 1 d . . . . .
O92 O 0.56977(17) -0.16469(10) 0.44329(18) 0.0626(11) Uani 1 1 d . . . . .
O93 O 0.57600(17) -0.16739(10) 0.32864(18) 0.0593(10) Uani 1 1 d . . . . .
O94 O 0.5387(2) -0.21909(11) 0.3749(2) 0.0788(13) Uani 1 1 d . . . . .
O95 O 0.45208(15) -0.18498(10) 0.39425(16) 0.0533(9) Uani 1 1 d . . . . .
O96 O 0.45601(17) -0.18232(10) 0.29651(16) 0.0548(10) Uani 1 1 d . . . . .
P1 P 0.84194(5) 0.00741(3) 0.29753(5) 0.0394(3) Uani 1 1 d . . . . .
P2 P 0.60570(5) 0.22476(3) 0.07457(6) 0.0429(3) Uani 1 1 d . . . . .
P3 P 0.21599(5) 0.11127(3) 0.12063(6) 0.0391(3) Uani 1 1 d . . . . .
P4 P 0.44928(6) -0.10921(3) 0.34220(6) 0.0434(3) Uani 1 1 d . . . . .
V1 V 0.81810(4) 0.03398(2) 0.41618(4) 0.0425(2) Uani 1 1 d . . . . .
V2 V 0.88007(4) 0.08387(2) 0.35097(4) 0.0437(2) Uani 1 1 d . . . . .
V3 V 0.94298(4) 0.05570(2) 0.27400(4) 0.0432(2) Uani 1 1 d . . . . .
V4 V 0.20920(4) 0.08307(2) 0.24646(4) 0.0465(2) Uani 1 1 d . . . . .
V5 V 0.38966(4) -0.18449(2) 0.32238(4) 0.0490(2) Uani 1 1 d . . . . .
V6 V 0.95216(4) -0.02374(2) 0.26168(4) 0.0453(2) Uani 1 1 d . . . . .
V7 V 0.37204(4) -0.06087(2) 0.40144(4) 0.0473(2) Uani 1 1 d . . . . .
V8 V 0.12419(4) 0.05504(2) 0.13857(4) 0.0471(2) Uani 1 1 d . . . . .
V9 V 0.13954(4) 0.16411(2) 0.01949(4) 0.0463(2) Uani 1 1 d . . . . .
V10 V 0.23610(4) 0.19337(2) 0.13329(4) 0.0447(2) Uani 1 1 d . . . . .
V11 V 0.50726(4) 0.27523(2) 0.09932(4) 0.0488(2) Uani 1 1 d . . . . .
V12 V 0.52272(4) 0.27462(2) -0.02646(4) 0.0496(2) Uani 1 1 d . . . . .
V13 V 0.27275(4) 0.15294(2) 0.24246(4) 0.0470(2) Uani 1 1 d . . . . .
V14 V 0.31377(4) -0.12179(2) 0.33630(4) 0.0469(2) Uani 1 1 d . . . . .
V15 V 0.74078(4) 0.23057(3) 0.07108(4) 0.0544(3) Uani 1 1 d . . . . .
V16 V 0.82648(4) -0.03953(2) 0.40380(4) 0.0476(2) Uani 1 1 d . . . . .
V17 V 0.51192(4) -0.05842(2) 0.45369(4) 0.0500(2) Uani 1 1 d . . . . .
V18 V 0.60459(4) 0.25207(2) 0.20233(4) 0.0497(2) Uani 1 1 d . . . . .
V19 V 0.72561(4) 0.22983(3) 0.18730(4) 0.0523(2) Uani 1 1 d . . . . .
V20 V 0.58216(4) -0.11690(3) 0.44049(4) 0.0537(2) Uani 1 1 d . . . . .
V21 V 0.51934(4) -0.18131(3) 0.36904(5) 0.0550(3) Uani 1 1 d . . . . .
V22 V 0.89410(4) -0.06950(2) 0.32125(4) 0.0469(2) Uani 1 1 d . . . . .
V23 V 0.08489(4) 0.09811(2) 0.02203(4) 0.0488(2) Uani 1 1 d . . . . .
V24 V 0.63546(4) 0.25454(3) -0.04123(4) 0.0530(2) 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 O64 1.249(6) . ?
C1 O63 1.270(6) . ?
C1 C2 1.497(7) . ?
C2 C7 1.378(8) . ?
C2 C3 1.396(7) . ?
C3 C4 1.382(8) . ?
C4 C5 1.371(8) . ?
C4 N2 1.466(7) . ?
C5 C6 1.400(7) . ?
C6 C7 1.356(7) . ?
C6 C8 1.507(7) . ?
C8 O85 1.248(6) . ?
C8 O83 1.254(6) . ?
C9 C10 1.370(8) . ?
C9 C14 1.399(8) . ?
C9 N1 1.438(7) . ?
C10 C11 1.388(7) . ?
C11 C12 1.387(8) . ?
C11 C15 1.480(8) . ?
C12 C13 1.383(8) . ?
C13 C14 1.394(7) . ?
C13 C16 1.504(7) . ?
C15 O30 1.257(7) . ?
C15 O29 1.259(6) . ?
C16 O13 1.249(7) . ?
C16 O16 1.256(6) . ?
C17 O75 1.244(7) . ?
C17 O76 1.267(7) . ?
C17 C18 1.514(8) . ?
C18 C19 1.378(8) . ?
C18 C23 1.382(8) . ?
C19 C20 1.379(8) . ?
C20 C21 1.381(8) . ?
C20 N3 1.447(8) . ?
C21 C22 1.412(8) . ?
C22 C23 1.369(8) . ?
C22 C87 1.504(8) 3_655 ?
C24 C29 1.375(8) . ?
C24 C25 1.395(8) . ?
C24 N4 1.439(8) . ?
C25 C26 1.373(8) . ?
C26 C27 1.349(8) . ?
C26 C30 1.525(8) . ?
C27 C28 1.408(8) . ?
C28 C29 1.382(8) . ?
C28 C74 1.493(8) 3_655 ?
C30 O70 1.257(7) . ?
C30 O69 1.262(7) . ?
C31 O93 1.243(7) . ?
C31 O91 1.261(7) . ?
C31 C32 1.483(7) . ?
C32 C33 1.387(7) . ?
C32 C37 1.388(8) . ?
C33 C34 1.381(7) . ?
C34 C35 1.366(8) . ?
C34 C38 1.499(7) . ?
C35 C36 1.415(7) . ?
C36 C37 1.372(8) . ?
C36 N5 1.434(7) . ?
C38 O8 1.252(7) . ?
C38 O9 1.275(7) . ?
C39 O56 1.249(6) . ?
C39 O55 1.256(7) . ?
C39 C40 1.510(7) . ?
C40 C45 1.382(8) . ?
C40 C41 1.382(8) . ?
C41 C42 1.399(8) . ?
C42 C43 1.367(8) . ?
C42 N6 1.434(7) . ?
C43 C44 1.394(8) . ?
C44 C45 1.390(8) . ?
C44 C46 1.512(8) . ?
C46 O40 1.234(6) . ?
C46 O38 1.261(6) . ?
C47 C48 1.3900 . ?
C47 C52 1.3900 . ?
C47 P1 1.808(5) . ?
C48 C49 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C53 C54 1.3900 . ?
C53 C58 1.3900 . ?
C53 P2 1.829(9) . ?
C54 C55 1.3900 . ?
C55 C56 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C59 C60 1.3900 . ?
C59 C64 1.3900 . ?
C59 P3 1.792(8) . ?
C60 C61 1.3900 . ?
C61 C62 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C65 C66 1.3900 . ?
C65 C70 1.3900 . ?
C65 P4 1.794(5) . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C71 O2 1.394(7) . ?
C72 O3 1.394(8) . ?
C73 O22 1.393(7) . ?
C74 O24 1.249(7) . ?
C74 O23 1.254(7) . ?
C75 O18 1.406(7) . ?
C76 O19 1.414(7) . ?
C77 O14 1.413(7) . ?
C78 O10 1.387(6) . ?
C79 O11 1.401(7) . ?
C80 O5 1.393(8) . ?
C81 O34 1.384(10) . ?
C82 O35 1.417(8) . ?
C83 O31 1.419(8) . ?
C84 O26 1.409(7) . ?
C85 O27 1.399(9) . ?
C86 O46 1.391(9) . ?
C87 O48 1.271(7) . ?
C87 O47 1.272(7) . ?
C88 O42 1.406(11) . ?
C89 O43 1.393(9) . ?
C90 O39 1.393(9) . ?
C91 O50 1.409(8) . ?
C92 O51 1.385(9) . ?
C93 O71 1.419(8) . ?
C94 O67 1.398(7) . ?
C95 O66 1.393(8) . ?
C96 O62 1.409(8) . ?
C97 O58 1.430(8) . ?
C98 O59 1.390(7) . ?
C99 O54 1.408(8) . ?
C100 O95 1.404(7) . ?
C101 O96 1.401(9) . ?
C102 O92 1.408(9) . ?
C103 O88 1.465(7) . ?
C104 O87 1.408(8) . ?
C105 O84 1.373(7) . ?
C106 O79 1.439(7) . ?
C107 O80 1.415(7) . ?
C108 O74 1.407(8) . ?
C1S N1S 1.568(16) . ?
C2S N1S 1.425(14) . ?
C3S N1S 1.488(14) . ?
C4S N1S 1.52(2) . ?
C5S N2S 1.491(16) . ?
C6S N2S 1.467(12) . ?
C7S N2S 1.574(18) . ?
C8S N2S 1.479(13) . ?
C9S N3S 1.432(10) . ?
C10S N3S 1.436(10) . ?
C11S N3S 1.48(2) . ?
C12S N3S 1.59(2) . ?
C13S N4S 1.537(12) . ?
C14S N4S 1.464(12) . ?
C15S N4S 1.451(9) . ?
C16S N4S 1.535(11) . ?
N1 N2 1.207(7) . ?
N3 N4 1.229(7) . ?
N5 N6 1.212(6) 3_655 ?
O1 V6 1.602(4) . ?
O2 V22 1.976(4) . ?
O2 V6 1.981(4) . ?
O3 V6 1.977(4) . ?
O3 V22 1.979(4) . ?
O4 V22 1.589(4) . ?
O5 V16 2.008(4) . ?
O5 V22 2.015(4) . ?
O6 P1 1.507(4) . ?
O6 V22 2.233(4) . ?
O6 V16 2.248(3) . ?
O7 V16 1.592(4) . ?
O8 V22 2.053(4) . ?
O9 V16 2.014(4) . ?
O10 V16 1.972(4) . ?
O10 V1 1.984(4) . ?
O11 V16 1.976(4) . ?
O11 V1 1.978(4) . ?
O12 V1 1.609(4) . ?
O13 V1 2.062(4) . ?
O14 V1 2.003(4) . ?
O14 V2 2.012(4) . ?
O15 P1 1.529(4) . ?
O15 V1 2.220(3) . ?
O15 V2 2.241(4) . ?
O16 V2 2.034(4) . ?
O17 V2 1.598(4) . ?
O18 V2 1.977(3) . ?
O18 V3 1.982(3) . ?
O19 V2 1.983(4) . ?
O19 V3 1.985(4) . ?
O20 V3 1.599(4) . ?
O21 P1 1.518(3) . ?
O21 V3 2.219(3) . ?
O21 V6 2.227(3) . ?
O22 V6 2.001(4) . ?
O22 V3 2.017(4) . ?
O23 V3 2.052(4) . ?
O24 V6 2.034(4) . ?
O25 V15 1.590(4) . ?
O26 V19 1.984(4) . ?
O26 V15 1.987(4) . ?
O27 V19 1.982(4) . ?
O27 V15 1.988(4) . ?
O28 V19 1.607(4) . ?
O29 V19 2.056(4) . ?
O30 V18 2.045(4) . ?
O31 V19 1.997(4) . ?
O31 V18 2.002(4) . ?
O32 P2 1.517(4) . ?
O32 V19 2.207(4) . ?
O32 V18 2.224(4) . ?
O33 V18 1.607(4) . ?
O34 V18 1.976(4) . ?
O34 V11 1.984(4) . ?
O35 V11 1.973(4) . ?
O35 V18 1.989(4) . ?
O36 P2 1.524(4) . ?
O36 V12 2.207(4) . ?
O36 V11 2.243(4) . ?
O37 V11 1.610(4) . ?
O38 V11 2.054(4) . ?
O39 V12 2.004(4) . ?
O39 V11 2.012(4) . ?
O40 V12 2.053(4) . ?
O41 V12 1.600(4) . ?
O42 V24 1.969(4) . ?
O42 V12 1.977(4) . ?
O43 V24 1.983(4) . ?
O43 V12 1.985(4) . ?
O44 P2 1.527(4) . ?
O44 V15 2.219(3) . ?
O44 V24 2.269(4) . ?
O45 V24 1.608(4) . ?
O46 V24 1.997(4) . ?
O46 V15 2.023(4) . ?
O47 V24 2.024(4) . ?
O48 V15 2.037(4) . ?
O49 V23 1.600(4) . ?
O50 V23 1.962(4) . ?
O50 V9 1.963(4) . ?
O51 V23 1.969(4) . ?
O51 V9 1.983(4) . ?
O52 V9 1.609(4) . ?
O53 P3 1.527(4) . ?
O53 V9 2.225(4) . ?
O53 V10 2.238(3) . ?
O54 V9 1.995(4) . ?
O54 V10 2.000(4) . ?
O55 V9 2.038(4) . ?
O56 V10 2.041(4) . ?
O57 V10 1.603(4) . ?
O58 V10 1.997(4) . ?
O58 V13 2.011(4) . ?
O59 V13 1.977(4) . ?
O59 V10 1.993(4) . ?
O60 V13 1.611(4) . ?
O61 P3 1.518(4) . ?
O61 V13 2.206(4) . ?
O61 V4 2.228(3) . ?
O62 V13 2.015(4) . ?
O62 V4 2.028(4) . ?
O63 V13 2.053(4) . ?
O64 V4 2.025(4) . ?
O65 V4 1.602(4) . ?
O66 V4 1.986(4) . ?
O66 V8 1.987(4) . ?
O67 V4 1.978(4) . ?
O67 V8 1.988(4) . ?
O68 V8 1.593(4) . ?
O69 V8 2.086(4) . ?
O70 V23 2.041(4) . ?
O71 V23 2.000(4) . ?
O71 V8 2.011(4) . ?
O72 P3 1.532(3) . ?
O72 V8 2.207(3) . ?
O72 V23 2.249(3) . ?
O73 V5 1.614(4) . ?
O74 V5 1.989(4) . ?
O74 V14 2.001(4) . ?
O75 V5 2.042(4) . ?
O76 V14 2.043(4) . ?
O77 P4 1.524(4) . ?
O77 V14 2.193(3) . ?
O77 V5 2.207(4) . ?
O78 V14 1.621(4) . ?
O79 V14 1.994(4) . ?
O79 V7 2.000(4) . ?
O80 V7 1.982(4) . ?
O80 V14 1.993(4) . ?
O81 P4 1.534(4) . ?
O81 V7 2.211(4) . ?
O81 V17 2.261(4) . ?
O82 V7 1.598(4) . ?
O83 V7 2.037(4) . ?
O84 V7 1.983(4) . ?
O84 V17 2.009(4) . ?
O85 V17 2.049(4) . ?
O86 V17 1.584(4) . ?
O87 V20 1.982(4) . ?
O87 V17 1.987(4) . ?
O88 V20 1.963(4) . ?
O88 V17 1.980(4) . ?
O89 V20 1.596(5) . ?
O90 P4 1.514(4) . ?
O90 V21 2.221(4) . ?
O90 V20 2.266(4) . ?
O91 V20 2.032(4) . ?
O92 V20 2.000(4) . ?
O92 V21 2.004(4) . ?
O93 V21 2.075(4) . ?
O94 V21 1.624(5) . ?
O95 V5 1.967(4) . ?
O95 V21 1.986(4) . ?
O96 V5 1.971(4) . ?
O96 V21 1.990(4) . ?
V1 V16 3.0615(14) . ?
V2 V3 3.0912(12) . ?
V4 V8 3.0772(13) . ?
V5 V21 3.0691(14) . ?
V6 V22 3.0543(13) . ?
V7 V14 3.0929(14) . ?
V9 V23 3.0550(13) . ?
V10 V13 3.0872(13) . ?
V11 V18 3.0734(14) . ?
V12 V24 3.0727(13) . ?
V15 V19 3.0695(14) . ?
V17 V20 3.0635(14) . ?

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
O64 C1 O63 125.9(5) . . ?
O64 C1 C2 115.6(5) . . ?
O63 C1 C2 118.5(5) . . ?
C7 C2 C3 118.8(5) . . ?
C7 C2 C1 119.4(5) . . ?
C3 C2 C1 121.7(5) . . ?
C4 C3 C2 118.7(5) . . ?
C5 C4 C3 121.7(5) . . ?
C5 C4 N2 114.1(5) . . ?
C3 C4 N2 124.1(5) . . ?
C4 C5 C6 119.2(5) . . ?
C7 C6 C5 118.8(5) . . ?
C7 C6 C8 121.6(5) . . ?
C5 C6 C8 119.5(5) . . ?
C6 C7 C2 122.6(5) . . ?
O85 C8 O83 127.0(5) . . ?
O85 C8 C6 117.1(5) . . ?
O83 C8 C6 115.8(5) . . ?
C10 C9 C14 120.9(5) . . ?
C10 C9 N1 115.6(5) . . ?
C14 C9 N1 123.4(5) . . ?
C9 C10 C11 120.6(5) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 C15 120.0(5) . . ?
C10 C11 C15 121.1(5) . . ?
C13 C12 C11 121.0(5) . . ?
C12 C13 C14 120.0(5) . . ?
C12 C13 C16 119.7(5) . . ?
C14 C13 C16 120.3(5) . . ?
C13 C14 C9 118.6(6) . . ?
O30 C15 O29 126.1(6) . . ?
O30 C15 C11 117.7(5) . . ?
O29 C15 C11 116.2(5) . . ?
O13 C16 O16 126.4(5) . . ?
O13 C16 C13 118.0(5) . . ?
O16 C16 C13 115.6(5) . . ?
O75 C17 O76 127.3(5) . . ?
O75 C17 C18 116.0(5) . . ?
O76 C17 C18 116.6(5) . . ?
C19 C18 C23 119.9(6) . . ?
C19 C18 C17 120.5(5) . . ?
C23 C18 C17 119.6(5) . . ?
C18 C19 C20 119.2(6) . . ?
C19 C20 C21 122.1(6) . . ?
C19 C20 N3 114.4(5) . . ?
C21 C20 N3 123.5(6) . . ?
C20 C21 C22 118.0(6) . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 C87 119.9(5) . 3_655 ?
C21 C22 C87 120.3(5) . 3_655 ?
C22 C23 C18 121.1(5) . . ?
C29 C24 C25 119.7(6) . . ?
C29 C24 N4 115.6(5) . . ?
C25 C24 N4 124.6(5) . . ?
C26 C25 C24 119.5(5) . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 C30 118.8(5) . . ?
C25 C26 C30 120.4(5) . . ?
C26 C27 C28 120.9(5) . . ?
C29 C28 C27 118.1(5) . . ?
C29 C28 C74 121.3(5) . 3_655 ?
C27 C28 C74 120.6(5) . 3_655 ?
C24 C29 C28 120.9(5) . . ?
O70 C30 O69 127.6(5) . . ?
O70 C30 C26 114.7(5) . . ?
O69 C30 C26 117.7(5) . . ?
O93 C31 O91 127.2(5) . . ?
O93 C31 C32 118.4(5) . . ?
O91 C31 C32 114.4(5) . . ?
C33 C32 C37 117.7(5) . . ?
C33 C32 C31 119.9(5) . . ?
C37 C32 C31 122.4(5) . . ?
C34 C33 C32 121.6(5) . . ?
C35 C34 C33 120.8(5) . . ?
C35 C34 C38 120.9(5) . . ?
C33 C34 C38 118.3(5) . . ?
C34 C35 C36 118.3(5) . . ?
C37 C36 C35 120.4(5) . . ?
C37 C36 N5 117.1(5) . . ?
C35 C36 N5 122.6(5) . . ?
C36 C37 C32 121.2(5) . . ?
O8 C38 O9 126.3(5) . . ?
O8 C38 C34 118.3(5) . . ?
O9 C38 C34 115.3(5) . . ?
O56 C39 O55 127.1(5) . . ?
O56 C39 C40 116.1(5) . . ?
O55 C39 C40 116.8(5) . . ?
C45 C40 C41 120.4(5) . . ?
C45 C40 C39 120.3(5) . . ?
C41 C40 C39 119.3(5) . . ?
C40 C41 C42 119.2(5) . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 N6 124.6(5) . . ?
C41 C42 N6 114.7(5) . . ?
C42 C43 C44 120.0(5) . . ?
C45 C44 C43 119.6(5) . . ?
C45 C44 C46 120.7(5) . . ?
C43 C44 C46 119.7(5) . . ?
C40 C45 C44 120.0(5) . . ?
O40 C46 O38 127.8(5) . . ?
O40 C46 C44 116.3(5) . . ?
O38 C46 C44 115.9(5) . . ?
C48 C47 C52 120.0 . . ?
C48 C47 P1 119.3(5) . . ?
C52 C47 P1 120.6(5) . . ?
C47 C48 C49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C47 120.0 . . ?
C54 C53 C58 120.0 . . ?
C54 C53 P2 121.2(11) . . ?
C58 C53 P2 118.7(11) . . ?
C55 C54 C53 120.0 . . ?
C54 C55 C56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C58 C53 120.0 . . ?
C60 C59 C64 120.0 . . ?
C60 C59 P3 117.7(9) . . ?
C64 C59 P3 121.4(9) . . ?
C59 C60 C61 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C62 C63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C63 C64 C59 120.0 . . ?
C66 C65 C70 120.0 . . ?
C66 C65 P4 119.7(4) . . ?
C70 C65 P4 120.0(4) . . ?
C65 C66 C67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C70 120.0 . . ?
C69 C70 C65 120.0 . . ?
O24 C74 O23 126.6(5) . . ?
O24 C74 C28 116.5(5) . 3_655 ?
O23 C74 C28 116.8(5) . 3_655 ?
O48 C87 O47 126.9(6) . . ?
O48 C87 C22 117.3(5) . 3_655 ?
O47 C87 C22 115.7(5) . 3_655 ?
N2 N1 C9 113.4(5) . . ?
N1 N2 C4 114.8(5) . . ?
N4 N3 C20 113.3(5) . . ?
N3 N4 C24 113.7(5) . . ?
N6 N5 C36 114.6(5) 3_655 . ?
N5 N6 C42 113.3(5) 3_655 . ?
C2S N1S C3S 113.3(14) . . ?
C2S N1S C4S 102.0(14) . . ?
C3S N1S C4S 105.7(13) . . ?
C2S N1S C1S 106.3(13) . . ?
C3S N1S C1S 109.1(12) . . ?
C4S N1S C1S 120.4(13) . . ?
C6S N2S C8S 109.5(9) . . ?
C6S N2S C5S 112.3(10) . . ?
C8S N2S C5S 115.0(10) . . ?
C6S N2S C7S 109.9(10) . . ?
C8S N2S C7S 105.4(10) . . ?
C5S N2S C7S 104.3(11) . . ?
C9S N3S C10S 113(3) . . ?
C9S N3S C11S 123(3) . . ?
C10S N3S C11S 111(3) . . ?
C9S N3S C12S 104(2) . . ?
C10S N3S C12S 97(2) . . ?
C11S N3S C12S 104.7(19) . . ?
C15S N4S C14S 110.0(7) . . ?
C15S N4S C16S 109.3(7) . . ?
C14S N4S C16S 108.5(7) . . ?
C15S N4S C13S 108.0(7) . . ?
C14S N4S C13S 107.7(8) . . ?
C16S N4S C13S 113.3(7) . . ?
C71 O2 V22 123.9(4) . . ?
C71 O2 V6 124.5(4) . . ?
V22 O2 V6 101.05(16) . . ?
C72 O3 V6 127.1(4) . . ?
C72 O3 V22 128.2(4) . . ?
V6 O3 V22 101.07(16) . . ?
C80 O5 V16 121.9(4) . . ?
C80 O5 V22 120.5(4) . . ?
V16 O5 V22 110.91(18) . . ?
P1 O6 V22 130.3(2) . . ?
P1 O6 V16 130.5(2) . . ?
V22 O6 V16 95.39(14) . . ?
C38 O8 V22 129.8(4) . . ?
C38 O9 V16 133.8(4) . . ?
C78 O10 V16 121.8(4) . . ?
C78 O10 V1 123.4(3) . . ?
V16 O10 V1 101.43(15) . . ?
C79 O11 V16 129.4(4) . . ?
C79 O11 V1 129.1(4) . . ?
V16 O11 V1 101.47(16) . . ?
C16 O13 V1 130.7(3) . . ?
C77 O14 V1 123.4(4) . . ?
C77 O14 V2 122.9(4) . . ?
V1 O14 V2 111.20(17) . . ?
P1 O15 V1 130.0(2) . . ?
P1 O15 V2 130.62(19) . . ?
V1 O15 V2 95.91(13) . . ?
C16 O16 V2 133.5(4) . . ?
C75 O18 V2 126.3(3) . . ?
C75 O18 V3 125.8(4) . . ?
V2 O18 V3 102.66(16) . . ?
C76 O19 V2 124.3(4) . . ?
C76 O19 V3 126.8(4) . . ?
V2 O19 V3 102.35(16) . . ?
P1 O21 V3 131.1(2) . . ?
P1 O21 V6 130.6(2) . . ?
V3 O21 V6 96.04(12) . . ?
C73 O22 V6 121.8(4) . . ?
C73 O22 V3 121.9(4) . . ?
V6 O22 V3 110.69(16) . . ?
C74 O23 V3 130.3(4) . . ?
C74 O24 V6 133.1(4) . . ?
C84 O26 V19 123.1(4) . . ?
C84 O26 V15 124.0(4) . . ?
V19 O26 V15 101.23(18) . . ?
C85 O27 V19 126.0(4) . . ?
C85 O27 V15 126.7(5) . . ?
V19 O27 V15 101.28(19) . . ?
C15 O29 V19 132.3(4) . . ?
C15 O30 V18 131.2(4) . . ?
C83 O31 V19 123.5(4) . . ?
C83 O31 V18 122.8(4) . . ?
V19 O31 V18 111.06(18) . . ?
P2 O32 V19 130.7(2) . . ?
P2 O32 V18 130.9(2) . . ?
V19 O32 V18 96.15(14) . . ?
C81 O34 V18 128.7(5) . . ?
C81 O34 V11 127.3(5) . . ?
V18 O34 V11 101.83(17) . . ?
C82 O35 V11 127.4(4) . . ?
C82 O35 V18 125.9(4) . . ?
V11 O35 V18 101.75(17) . . ?
P2 O36 V12 130.4(2) . . ?
P2 O36 V11 130.2(2) . . ?
V12 O36 V11 96.17(14) . . ?
C46 O38 V11 130.7(4) . . ?
C90 O39 V12 122.7(5) . . ?
C90 O39 V11 123.0(5) . . ?
V12 O39 V11 111.11(18) . . ?
C46 O40 V12 131.5(4) . . ?
C88 O42 V24 126.5(5) . . ?
C88 O42 V12 124.6(5) . . ?
V24 O42 V12 102.29(17) . . ?
C89 O43 V24 128.6(5) . . ?
C89 O43 V12 129.9(5) . . ?
V24 O43 V12 101.50(18) . . ?
P2 O44 V15 130.4(2) . . ?
P2 O44 V24 130.3(2) . . ?
V15 O44 V24 95.58(14) . . ?
C86 O46 V24 119.4(5) . . ?
C86 O46 V15 123.6(5) . . ?
V24 O46 V15 111.60(19) . . ?
C87 O47 V24 132.1(4) . . ?
C87 O48 V15 130.1(4) . . ?
C91 O50 V23 122.3(4) . . ?
C91 O50 V9 124.1(5) . . ?
V23 O50 V9 102.25(17) . . ?
C92 O51 V23 129.5(5) . . ?
C92 O51 V9 129.1(5) . . ?
V23 O51 V9 101.26(17) . . ?
P3 O53 V9 130.7(2) . . ?
P3 O53 V10 129.8(2) . . ?
V9 O53 V10 95.89(13) . . ?
C99 O54 V9 123.9(4) . . ?
C99 O54 V10 122.7(4) . . ?
V9 O54 V10 112.13(17) . . ?
C39 O55 V9 132.4(4) . . ?
C39 O56 V10 130.9(4) . . ?
C97 O58 V10 124.2(4) . . ?
C97 O58 V13 125.9(4) . . ?
V10 O58 V13 100.77(16) . . ?
C98 O59 V13 127.7(4) . . ?
C98 O59 V10 125.2(4) . . ?
V13 O59 V10 102.08(16) . . ?
P3 O61 V13 130.7(2) . . ?
P3 O61 V4 131.6(2) . . ?
V13 O61 V4 96.46(14) . . ?
C96 O62 V13 117.6(4) . . ?
C96 O62 V4 120.2(4) . . ?
V13 O62 V4 109.76(17) . . ?
C1 O63 V13 128.8(3) . . ?
C1 O64 V4 135.1(4) . . ?
C95 O66 V4 125.6(4) . . ?
C95 O66 V8 126.4(4) . . ?
V4 O66 V8 101.52(17) . . ?
C94 O67 V4 125.7(4) . . ?
C94 O67 V8 121.7(4) . . ?
V4 O67 V8 101.79(16) . . ?
C30 O69 V8 128.8(4) . . ?
C30 O70 V23 132.6(4) . . ?
C93 O71 V23 121.5(4) . . ?
C93 O71 V8 121.4(4) . . ?
V23 O71 V8 110.41(17) . . ?
P3 O72 V8 129.5(2) . . ?
P3 O72 V23 130.7(2) . . ?
V8 O72 V23 95.33(13) . . ?
C108 O74 V5 123.8(4) . . ?
C108 O74 V14 121.7(4) . . ?
V5 O74 V14 111.18(17) . . ?
C17 O75 V5 131.6(4) . . ?
C17 O76 V14 128.9(4) . . ?
P4 O77 V14 130.0(2) . . ?
P4 O77 V5 131.2(2) . . ?
V14 O77 V5 96.86(13) . . ?
C106 O79 V14 125.4(4) . . ?
C106 O79 V7 123.3(4) . . ?
V14 O79 V7 101.48(17) . . ?
C107 O80 V7 124.3(4) . . ?
C107 O80 V14 124.7(4) . . ?
V7 O80 V14 102.16(16) . . ?
P4 O81 V7 132.2(2) . . ?
P4 O81 V17 129.2(2) . . ?
V7 O81 V17 95.54(14) . . ?
C8 O83 V7 130.8(4) . . ?
C105 O84 V7 122.1(4) . . ?
C105 O84 V17 121.5(4) . . ?
V7 O84 V17 112.11(18) . . ?
C8 O85 V17 132.5(4) . . ?
C104 O87 V20 129.7(4) . . ?
C104 O87 V17 128.4(4) . . ?
V20 O87 V17 101.04(17) . . ?
C103 O88 V20 122.2(4) . . ?
C103 O88 V17 122.9(4) . . ?
V20 O88 V17 101.96(18) . . ?
P4 O90 V21 130.5(2) . . ?
P4 O90 V20 130.7(2) . . ?
V21 O90 V20 94.82(14) . . ?
C31 O91 V20 134.3(4) . . ?
C102 O92 V20 120.4(5) . . ?
C102 O92 V21 121.2(5) . . ?
V20 O92 V21 111.20(19) . . ?
C31 O93 V21 128.4(4) . . ?
C100 O95 V5 128.6(4) . . ?
C100 O95 V21 121.9(4) . . ?
V5 O95 V21 101.87(18) . . ?
C101 O96 V5 125.8(5) . . ?
C101 O96 V21 129.5(5) . . ?
V5 O96 V21 101.61(17) . . ?
O6 P1 O21 111.7(2) . . ?
O6 P1 O15 112.3(2) . . ?
O21 P1 O15 111.20(19) . . ?
O6 P1 C47 106.2(3) . . ?
O21 P1 C47 110.2(3) . . ?
O15 P1 C47 104.9(3) . . ?
O32 P2 O36 111.4(2) . . ?
O32 P2 O44 111.5(2) . . ?
O36 P2 O44 111.8(2) . . ?
O32 P2 C53 105.5(4) . . ?
O36 P2 C53 106.0(6) . . ?
O44 P2 C53 110.2(5) . . ?
O61 P3 O53 111.3(2) . . ?
O61 P3 O72 111.44(19) . . ?
O53 P3 O72 111.4(2) . . ?
O61 P3 C59 107.6(4) . . ?
O53 P3 C59 107.0(5) . . ?
O72 P3 C59 107.8(4) . . ?
O90 P4 O77 111.1(2) . . ?
O90 P4 O81 112.3(2) . . ?
O77 P4 O81 110.7(2) . . ?
O90 P4 C65 108.1(3) . . ?
O77 P4 C65 106.9(3) . . ?
O81 P4 C65 107.4(3) . . ?
O12 V1 O11 102.39(19) . . ?
O12 V1 O10 99.79(19) . . ?
O11 V1 O10 78.39(15) . . ?
O12 V1 O14 97.93(19) . . ?
O11 V1 O14 159.28(15) . . ?
O10 V1 O14 94.32(15) . . ?
O12 V1 O13 95.40(19) . . ?
O11 V1 O13 90.95(16) . . ?
O10 V1 O13 162.99(16) . . ?
O14 V1 O13 91.10(16) . . ?
O12 V1 O15 171.33(19) . . ?
O11 V1 O15 85.89(14) . . ?
O10 V1 O15 84.27(14) . . ?
O14 V1 O15 74.02(14) . . ?
O13 V1 O15 81.75(14) . . ?
O12 V1 V16 104.52(16) . . ?
O11 V1 V16 39.24(11) . . ?
O10 V1 V16 39.15(10) . . ?
O14 V1 V16 130.59(11) . . ?
O13 V1 V16 128.88(12) . . ?
O15 V1 V16 83.49(10) . . ?
O17 V2 O18 100.15(18) . . ?
O17 V2 O19 103.08(19) . . ?
O18 V2 O19 77.47(14) . . ?
O17 V2 O14 98.01(19) . . ?
O18 V2 O14 96.62(15) . . ?
O19 V2 O14 158.78(16) . . ?
O17 V2 O16 94.9(2) . . ?
O18 V2 O16 162.41(16) . . ?
O19 V2 O16 90.34(15) . . ?
O14 V2 O16 90.21(15) . . ?
O17 V2 O15 170.20(17) . . ?
O18 V2 O15 85.73(13) . . ?
O19 V2 O15 85.78(14) . . ?
O14 V2 O15 73.38(13) . . ?
O16 V2 O15 80.70(14) . . ?
O17 V2 V3 107.12(15) . . ?
O18 V2 V3 38.72(10) . . ?
O19 V2 V3 38.85(10) . . ?
O14 V2 V3 131.06(12) . . ?
O16 V2 V3 127.36(12) . . ?
O15 V2 V3 82.38(9) . . ?
O20 V3 O18 100.52(19) . . ?
O20 V3 O19 101.23(19) . . ?
O18 V3 O19 77.31(15) . . ?
O20 V3 O22 98.54(19) . . ?
O18 V3 O22 94.74(15) . . ?
O19 V3 O22 159.72(15) . . ?
O20 V3 O23 95.01(19) . . ?
O18 V3 O23 161.60(15) . . ?
O19 V3 O23 90.09(16) . . ?
O22 V3 O23 92.65(15) . . ?
O20 V3 O21 170.82(18) . . ?
O18 V3 O21 84.93(13) . . ?
O19 V3 O21 87.12(14) . . ?
O22 V3 O21 73.50(13) . . ?
O23 V3 O21 81.04(14) . . ?
O20 V3 V2 106.15(16) . . ?
O18 V3 V2 38.61(10) . . ?
O19 V3 V2 38.79(11) . . ?
O22 V3 V2 129.77(11) . . ?
O23 V3 V2 126.90(11) . . ?
O21 V3 V2 82.74(9) . . ?
O65 V4 O67 99.35(19) . . ?
O65 V4 O66 103.6(2) . . ?
O67 V4 O66 78.47(15) . . ?
O65 V4 O64 96.04(19) . . ?
O67 V4 O64 162.22(16) . . ?
O66 V4 O64 89.32(16) . . ?
O65 V4 O62 98.1(2) . . ?
O67 V4 O62 99.13(17) . . ?
O66 V4 O62 158.28(16) . . ?
O64 V4 O62 87.41(17) . . ?
O65 V4 O61 171.7(2) . . ?
O67 V4 O61 82.77(14) . . ?
O66 V4 O61 84.68(14) . . ?
O64 V4 O61 83.27(14) . . ?
O62 V4 O61 73.62(14) . . ?
O65 V4 V8 105.12(16) . . ?
O67 V4 V8 39.22(11) . . ?
O66 V4 V8 39.25(11) . . ?
O64 V4 V8 127.32(13) . . ?
O62 V4 V8 134.46(12) . . ?
O61 V4 V8 81.65(9) . . ?
O73 V5 O95 100.7(2) . . ?
O73 V5 O96 102.8(2) . . ?
O95 V5 O96 78.68(16) . . ?
O73 V5 O74 99.0(2) . . ?
O95 V5 O74 96.93(17) . . ?
O96 V5 O74 158.17(17) . . ?
O73 V5 O75 93.8(2) . . ?
O95 V5 O75 162.84(17) . . ?
O96 V5 O75 89.23(17) . . ?
O74 V5 O75 89.77(17) . . ?
O73 V5 O77 170.89(19) . . ?
O95 V5 O77 84.97(15) . . ?
O96 V5 O77 85.26(15) . . ?
O74 V5 O77 73.01(14) . . ?
O75 V5 O77 81.90(15) . . ?
O73 V5 V21 106.39(16) . . ?
O95 V5 V21 39.29(11) . . ?
O96 V5 V21 39.42(12) . . ?
O74 V5 V21 132.06(13) . . ?
O75 V5 V21 127.27(13) . . ?
O77 V5 V21 82.53(9) . . ?
O1 V6 O3 102.1(2) . . ?
O1 V6 O2 98.59(19) . . ?
O3 V6 O2 78.90(15) . . ?
O1 V6 O22 99.24(19) . . ?
O3 V6 O22 158.57(16) . . ?
O2 V6 O22 96.06(15) . . ?
O1 V6 O24 95.83(19) . . ?
O3 V6 O24 90.22(16) . . ?
O2 V6 O24 163.45(16) . . ?
O22 V6 O24 89.55(16) . . ?
O1 V6 O21 172.69(19) . . ?
O3 V6 O21 85.11(15) . . ?
O2 V6 O21 83.89(14) . . ?
O22 V6 O21 73.61(13) . . ?
O24 V6 O21 82.78(14) . . ?
O1 V6 V22 103.56(16) . . ?
O3 V6 V22 39.49(11) . . ?
O2 V6 V22 39.40(10) . . ?
O22 V6 V22 132.05(11) . . ?
O24 V6 V22 128.56(12) . . ?
O21 V6 V22 82.75(9) . . ?
O82 V7 O80 101.4(2) . . ?
O82 V7 O84 99.3(2) . . ?
O80 V7 O84 159.11(16) . . ?
O82 V7 O79 97.8(2) . . ?
O80 V7 O79 78.08(16) . . ?
O84 V7 O79 95.81(16) . . ?
O82 V7 O83 95.64(19) . . ?
O80 V7 O83 90.19(15) . . ?
O84 V7 O83 91.18(16) . . ?
O79 V7 O83 163.69(16) . . ?
O82 V7 O81 173.0(2) . . ?
O80 V7 O81 85.40(15) . . ?
O84 V7 O81 74.11(15) . . ?
O79 V7 O81 85.20(15) . . ?
O83 V7 O81 82.56(14) . . ?
O82 V7 V14 105.01(16) . . ?
O80 V7 V14 39.05(11) . . ?
O84 V7 V14 130.59(13) . . ?
O79 V7 V14 39.19(11) . . ?
O83 V7 V14 127.53(11) . . ?
O81 V7 V14 81.27(10) . . ?
O68 V8 O66 100.4(2) . . ?
O68 V8 O67 101.79(19) . . ?
O66 V8 O67 78.21(15) . . ?
O68 V8 O71 98.8(2) . . ?
O66 V8 O71 160.24(16) . . ?
O67 V8 O71 93.26(16) . . ?
O68 V8 O69 93.0(2) . . ?
O66 V8 O69 92.26(16) . . ?
O67 V8 O69 163.62(16) . . ?
O71 V8 O69 91.47(16) . . ?
O68 V8 O72 171.50(19) . . ?
O66 V8 O72 86.29(14) . . ?
O67 V8 O72 84.67(14) . . ?
O71 V8 O72 75.10(14) . . ?
O69 V8 O72 81.41(14) . . ?
O68 V8 V4 104.57(16) . . ?
O66 V8 V4 39.23(11) . . ?
O67 V8 V4 38.98(11) . . ?
O71 V8 V4 129.80(12) . . ?
O69 V8 V4 130.11(12) . . ?
O72 V8 V4 83.93(9) . . ?
O52 V9 O50 100.1(2) . . ?
O52 V9 O51 102.6(2) . . ?
O50 V9 O51 78.06(16) . . ?
O52 V9 O54 98.4(2) . . ?
O50 V9 O54 95.45(17) . . ?
O51 V9 O54 158.78(16) . . ?
O52 V9 O55 95.7(2) . . ?
O50 V9 O55 162.31(17) . . ?
O51 V9 O55 90.70(16) . . ?
O54 V9 O55 90.17(16) . . ?
O52 V9 O53 171.00(19) . . ?
O50 V9 O53 84.78(14) . . ?
O51 V9 O53 85.77(14) . . ?
O54 V9 O53 73.45(14) . . ?
O55 V9 O53 80.76(14) . . ?
O52 V9 V23 104.88(17) . . ?
O50 V9 V23 38.87(11) . . ?
O51 V9 V23 39.20(11) . . ?
O54 V9 V23 131.13(12) . . ?
O55 V9 V23 128.48(12) . . ?
O53 V9 V23 83.68(9) . . ?
O57 V10 O59 102.11(19) . . ?
O57 V10 O58 96.60(19) . . ?
O59 V10 O58 78.43(15) . . ?
O57 V10 O54 99.38(19) . . ?
O59 V10 O54 158.23(16) . . ?
O58 V10 O54 95.83(16) . . ?
O57 V10 O56 95.70(19) . . ?
O59 V10 O56 90.71(15) . . ?
O58 V10 O56 165.05(16) . . ?
O54 V10 O56 90.50(16) . . ?
O57 V10 O53 172.08(19) . . ?
O59 V10 O53 85.57(14) . . ?
O58 V10 O53 86.77(14) . . ?
O54 V10 O53 73.08(14) . . ?
O56 V10 O53 82.14(14) . . ?
O57 V10 V13 104.61(16) . . ?
O59 V10 V13 38.78(10) . . ?
O58 V10 V13 39.78(10) . . ?
O54 V10 V13 130.87(12) . . ?
O56 V10 V13 128.06(12) . . ?
O53 V10 V13 82.57(9) . . ?
O37 V11 O35 102.1(2) . . ?
O37 V11 O34 98.2(2) . . ?
O35 V11 O34 78.24(16) . . ?
O37 V11 O39 98.9(2) . . ?
O35 V11 O39 158.94(16) . . ?
O34 V11 O39 97.54(17) . . ?
O37 V11 O38 95.6(2) . . ?
O35 V11 O38 89.44(17) . . ?
O34 V11 O38 163.12(17) . . ?
O39 V11 O38 89.83(17) . . ?
O37 V11 O36 171.8(2) . . ?
O35 V11 O36 85.74(15) . . ?
O34 V11 O36 85.74(15) . . ?
O39 V11 O36 73.32(14) . . ?
O38 V11 O36 81.84(14) . . ?
O37 V11 V18 104.85(17) . . ?
O35 V11 V18 39.31(11) . . ?
O34 V11 V18 38.99(11) . . ?
O39 V11 V18 132.31(12) . . ?
O38 V11 V18 127.31(13) . . ?
O36 V11 V18 82.78(10) . . ?
O41 V12 O42 100.0(2) . . ?
O41 V12 O43 101.5(2) . . ?
O42 V12 O43 77.95(16) . . ?
O41 V12 O39 97.7(2) . . ?
O42 V12 O39 95.71(16) . . ?
O43 V12 O39 160.53(17) . . ?
O41 V12 O40 95.3(2) . . ?
O42 V12 O40 162.19(18) . . ?
O43 V12 O40 90.18(17) . . ?
O39 V12 O40 91.16(16) . . ?
O41 V12 O36 170.65(19) . . ?
O42 V12 O36 85.78(15) . . ?
O43 V12 O36 86.84(15) . . ?
O39 V12 O36 74.26(14) . . ?
O40 V12 O36 80.30(15) . . ?
O41 V12 V24 105.05(17) . . ?
O42 V12 V24 38.76(11) . . ?
O43 V12 V24 39.22(11) . . ?
O39 V12 V24 131.37(12) . . ?
O40 V12 V24 127.77(13) . . ?
O36 V12 V24 84.06(9) . . ?
O60 V13 O59 101.0(2) . . ?
O60 V13 O58 97.5(2) . . ?
O59 V13 O58 78.45(15) . . ?
O60 V13 O62 97.1(2) . . ?
O59 V13 O62 161.11(16) . . ?
O58 V13 O62 93.93(16) . . ?
O60 V13 O63 96.8(2) . . ?
O59 V13 O63 90.62(15) . . ?
O58 V13 O63 163.46(16) . . ?
O62 V13 O63 92.60(16) . . ?
O60 V13 O61 171.3(2) . . ?
O59 V13 O61 87.64(14) . . ?
O58 V13 O61 84.61(14) . . ?
O62 V13 O61 74.35(14) . . ?
O63 V13 O61 82.56(14) . . ?
O60 V13 V10 104.48(17) . . ?
O59 V13 V10 39.14(11) . . ?
O58 V13 V10 39.45(10) . . ?
O62 V13 V10 130.04(12) . . ?
O63 V13 V10 127.86(11) . . ?
O61 V13 V10 82.52(10) . . ?
O78 V14 O80 101.4(2) . . ?
O78 V14 O79 100.19(19) . . ?
O80 V14 O79 77.98(16) . . ?
O78 V14 O74 97.54(19) . . ?
O80 V14 O74 160.68(16) . . ?
O79 V14 O74 95.07(17) . . ?
O78 V14 O76 95.17(19) . . ?
O80 V14 O76 88.57(16) . . ?
O79 V14 O76 161.27(16) . . ?
O74 V14 O76 93.48(17) . . ?
O78 V14 O77 169.37(19) . . ?
O80 V14 O77 88.32(14) . . ?
O79 V14 O77 85.92(15) . . ?
O74 V14 O77 73.10(14) . . ?
O76 V14 O77 80.66(14) . . ?
O78 V14 V7 106.62(16) . . ?
O80 V14 V7 38.80(11) . . ?
O79 V14 V7 39.33(11) . . ?
O74 V14 V7 130.68(12) . . ?
O76 V14 V7 125.33(12) . . ?
O77 V14 V7 83.64(10) . . ?
O25 V15 O26 99.1(2) . . ?
O25 V15 O27 101.8(2) . . ?
O26 V15 O27 78.62(17) . . ?
O25 V15 O46 99.1(2) . . ?
O26 V15 O46 95.25(18) . . ?
O27 V15 O46 158.84(16) . . ?
O25 V15 O48 94.5(2) . . ?
O26 V15 O48 164.10(17) . . ?
O27 V15 O48 90.59(18) . . ?
O46 V15 O48 90.67(18) . . ?
O25 V15 O44 172.3(2) . . ?
O26 V15 O44 85.19(15) . . ?
O27 V15 O44 85.23(15) . . ?
O46 V15 O44 74.02(15) . . ?
O48 V15 O44 82.27(15) . . ?
O25 V15 V19 104.69(19) . . ?
O26 V15 V19 39.35(12) . . ?
O27 V15 V19 39.30(12) . . ?
O46 V15 V19 130.94(13) . . ?
O48 V15 V19 128.59(14) . . ?
O44 V15 V19 82.70(10) . . ?
O7 V16 O10 98.8(2) . . ?
O7 V16 O11 103.6(2) . . ?
O10 V16 O11 78.71(15) . . ?
O7 V16 O5 97.8(2) . . ?
O10 V16 O5 95.54(16) . . ?
O11 V16 O5 158.43(15) . . ?
O7 V16 O9 95.4(2) . . ?
O10 V16 O9 164.65(17) . . ?
O11 V16 O9 92.21(17) . . ?
O5 V16 O9 88.41(17) . . ?
O7 V16 O6 171.7(2) . . ?
O10 V16 O6 84.24(13) . . ?
O11 V16 O6 84.60(14) . . ?
O5 V16 O6 74.09(14) . . ?
O9 V16 O6 82.58(14) . . ?
O7 V16 V1 104.67(17) . . ?
O10 V16 V1 39.42(10) . . ?
O11 V16 V1 39.29(10) . . ?
O5 V16 V1 131.57(12) . . ?
O9 V16 V1 130.32(14) . . ?
O6 V16 V1 82.62(9) . . ?
O86 V17 O88 99.8(2) . . ?
O86 V17 O87 101.9(2) . . ?
O88 V17 O87 78.23(17) . . ?
O86 V17 O84 99.7(2) . . ?
O88 V17 O84 94.58(17) . . ?
O87 V17 O84 158.11(17) . . ?
O86 V17 O85 97.0(2) . . ?
O88 V17 O85 161.32(17) . . ?
O87 V17 O85 90.42(16) . . ?
O84 V17 O85 90.54(16) . . ?
O86 V17 O81 171.49(19) . . ?
O88 V17 O81 84.47(16) . . ?
O87 V17 O81 86.13(15) . . ?
O84 V17 O81 72.51(14) . . ?
O85 V17 O81 79.96(14) . . ?
O86 V17 V20 104.37(17) . . ?
O88 V17 V20 38.81(12) . . ?
O87 V17 V20 39.41(12) . . ?
O84 V17 V20 130.08(12) . . ?
O85 V17 V20 128.14(12) . . ?
O81 V17 V20 83.61(10) . . ?
O33 V18 O34 99.8(2) . . ?
O33 V18 O35 101.7(2) . . ?
O34 V18 O35 78.06(16) . . ?
O33 V18 O31 98.6(2) . . ?
O34 V18 O31 94.90(17) . . ?
O35 V18 O31 159.43(16) . . ?
O33 V18 O30 95.7(2) . . ?
O34 V18 O30 161.86(17) . . ?
O35 V18 O30 89.59(16) . . ?
O31 V18 O30 92.13(17) . . ?
O33 V18 O32 171.1(2) . . ?
O34 V18 O32 84.74(15) . . ?
O35 V18 O32 86.70(14) . . ?
O31 V18 O32 73.33(15) . . ?
O30 V18 O32 81.30(15) . . ?
O33 V18 V11 105.57(18) . . ?
O34 V18 V11 39.18(11) . . ?
O35 V18 V11 38.95(11) . . ?
O31 V18 V11 130.44(13) . . ?
O30 V18 V11 126.74(12) . . ?
O32 V18 V11 82.77(10) . . ?
O28 V19 O27 102.5(2) . . ?
O28 V19 O26 99.9(2) . . ?
O27 V19 O26 78.81(17) . . ?
O28 V19 O31 97.8(2) . . ?
O27 V19 O31 159.66(16) . . ?
O26 V19 O31 96.19(18) . . ?
O28 V19 O29 94.5(2) . . ?
O27 V19 O29 90.17(17) . . ?
O26 V19 O29 163.46(16) . . ?
O31 V19 O29 89.89(17) . . ?
O28 V19 O32 170.9(2) . . ?
O27 V19 O32 86.06(15) . . ?
O26 V19 O32 84.77(14) . . ?
O31 V19 O32 73.80(14) . . ?
O29 V19 O32 82.17(14) . . ?
O28 V19 V15 105.65(18) . . ?
O27 V19 V15 39.42(13) . . ?
O26 V19 V15 39.42(11) . . ?
O31 V19 V15 132.05(13) . . ?
O29 V19 V15 128.17(13) . . ?
O32 V19 V15 82.95(10) . . ?
O89 V20 O88 99.0(2) . . ?
O89 V20 O87 102.9(2) . . ?
O88 V20 O87 78.77(17) . . ?
O89 V20 O92 99.0(2) . . ?
O88 V20 O92 96.65(18) . . ?
O87 V20 O92 158.10(17) . . ?
O89 V20 O91 95.9(2) . . ?
O88 V20 O91 163.07(18) . . ?
O87 V20 O91 90.19(18) . . ?
O92 V20 O91 88.81(18) . . ?
O89 V20 O90 172.2(2) . . ?
O88 V20 O90 85.12(15) . . ?
O87 V20 O90 84.37(15) . . ?
O92 V20 O90 73.87(15) . . ?
O91 V20 O90 81.01(15) . . ?
O89 V20 V17 104.53(18) . . ?
O88 V20 V17 39.23(12) . . ?
O87 V20 V17 39.55(11) . . ?
O92 V20 V17 132.17(13) . . ?
O91 V20 V17 128.45(14) . . ?
O90 V20 V17 82.87(10) . . ?
O94 V21 O95 99.0(2) . . ?
O94 V21 O96 100.8(2) . . ?
O95 V21 O96 77.79(16) . . ?
O94 V21 O92 99.5(2) . . ?
O95 V21 O92 93.94(17) . . ?
O96 V21 O92 159.03(17) . . ?
O94 V21 O93 94.5(2) . . ?
O95 V21 O93 163.96(18) . . ?
O96 V21 O93 91.26(16) . . ?
O92 V21 O93 92.30(17) . . ?
O94 V21 O90 173.1(2) . . ?
O95 V21 O90 85.40(15) . . ?
O96 V21 O90 85.25(15) . . ?
O92 V21 O90 74.80(15) . . ?
O93 V21 O90 82.01(15) . . ?
O94 V21 V5 103.88(18) . . ?
O95 V21 V5 38.85(11) . . ?
O96 V21 V5 38.97(10) . . ?
O92 V21 V5 129.54(13) . . ?
O93 V21 V5 128.91(13) . . ?
O90 V21 V5 82.85(10) . . ?
O4 V22 O2 98.8(2) . . ?
O4 V22 O3 101.9(2) . . ?
O2 V22 O3 78.98(15) . . ?
O4 V22 O5 98.9(2) . . ?
O2 V22 O5 93.50(16) . . ?
O3 V22 O5 158.78(17) . . ?
O4 V22 O8 94.4(2) . . ?
O2 V22 O8 165.45(17) . . ?
O3 V22 O8 92.46(16) . . ?
O5 V22 O8 90.38(16) . . ?
O4 V22 O6 172.70(19) . . ?
O2 V22 O6 84.33(14) . . ?
O3 V22 O6 85.16(15) . . ?
O5 V22 O6 74.29(14) . . ?
O8 V22 O6 83.23(15) . . ?
O4 V22 V6 103.59(17) . . ?
O2 V22 V6 39.54(10) . . ?
O3 V22 V6 39.44(11) . . ?
O5 V22 V6 130.04(12) . . ?
O8 V22 V6 130.83(13) . . ?
O6 V22 V6 83.07(9) . . ?
O49 V23 O50 98.6(2) . . ?
O49 V23 O51 102.1(2) . . ?
O50 V23 O51 78.43(15) . . ?
O49 V23 O71 99.0(2) . . ?
O50 V23 O71 96.19(17) . . ?
O51 V23 O71 158.75(16) . . ?
O49 V23 O70 96.0(2) . . ?
O50 V23 O70 163.30(17) . . ?
O51 V23 O70 90.53(16) . . ?
O71 V23 O70 89.61(17) . . ?
O49 V23 O72 173.04(19) . . ?
O50 V23 O72 84.56(14) . . ?
O51 V23 O72 84.61(14) . . ?
O71 V23 O72 74.37(13) . . ?
O70 V23 O72 81.93(15) . . ?
O49 V23 V9 103.58(17) . . ?
O50 V23 V9 38.89(11) . . ?
O51 V23 V9 39.54(11) . . ?
O71 V23 V9 131.74(12) . . ?
O70 V23 V9 128.86(13) . . ?
O72 V23 V9 82.77(9) . . ?
O45 V24 O42 98.4(2) . . ?
O45 V24 O43 102.5(2) . . ?
O42 V24 O43 78.19(16) . . ?
O45 V24 O46 99.6(2) . . ?
O42 V24 O46 95.49(17) . . ?
O43 V24 O46 157.68(17) . . ?
O45 V24 O47 95.3(2) . . ?
O42 V24 O47 164.56(17) . . ?
O43 V24 O47 91.89(17) . . ?
O46 V24 O47 89.25(18) . . ?
O45 V24 O44 172.65(19) . . ?
O42 V24 O44 84.68(15) . . ?
O43 V24 O44 84.67(15) . . ?
O46 V24 O44 73.38(15) . . ?
O47 V24 O44 82.61(15) . . ?
O45 V24 V12 104.67(16) . . ?
O42 V24 V12 38.95(11) . . ?
O43 V24 V12 39.27(11) . . ?
O46 V24 V12 130.39(13) . . ?
O47 V24 V12 129.79(13) . . ?
O44 V24 V12 81.94(9) . . ?

_refine_diff_density_max         2.727
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.103




####################################################################### 
# 
# 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_1b_sq
_database_code_depnum_ccdc_archive 'CCDC 2054447'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C369 H665 N31 O227 P8 S0 V48'
_chemical_formula_weight         11861.16

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   24.9860(16)
_cell_length_b                   42.565(3)
_cell_length_c                   25.2167(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.572(2)
_cell_angle_gamma                90
_cell_volume                     25269(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      20.69

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_F_000             12272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.962
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7345
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS 3.0'
_diffrn_measurement_device_type  'ImuS 3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104767
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         23.280
_diffrn_reflns_theta_full        23.280
_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             36203
_reflns_number_gt                16159
_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, N, O, P atoms and most C atoms on the cubic framework were 
 anisotropically refined. However, the carbon atoms of the terminal
 methoxy groups and internal biphenylphosphonates are isotropically
 refined due to disorder problems. Hydrogen atoms were modeled according
 to idealized positions when possible. Most of the disordered solvent 
 molecules and counterions could not be modeled, and the SQUEEZE 
 procedure of PLATON was used in the refinement.The missing hydrogen
 atoms, disordered  countercation atoms and solvent water molecules
 that cannot be located in the Fourier difference map 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)+(0.1445P)²+260.6376P] 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         36203
_refine_ls_number_parameters     1867
_refine_ls_number_restraints     91
_refine_ls_R_factor_all          0.2255
_refine_ls_R_factor_gt           0.1215
_refine_ls_wR_factor_ref         0.3816
_refine_ls_wR_factor_gt          0.2960
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.032
_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 0.5999(10) 0.3714(5) 0.0466(10) 0.140(8) Uiso 1 1 d . . . . .
H1A H 0.563233 0.368733 0.052321 0.211 Uiso 1 1 d R U . . .
H1B H 0.618037 0.350877 0.048119 0.211 Uiso 1 1 d R U . . .
H1C H 0.593866 0.381093 0.009815 0.211 Uiso 1 1 d R U . . .
C2 C 0.5534(7) 0.4589(4) -0.0127(7) 0.096(5) Uiso 1 1 d . . . . .
H2A H 0.523560 0.453111 -0.047877 0.143 Uiso 1 1 d R U . . .
H2B H 0.590696 0.455915 -0.016846 0.143 Uiso 1 1 d R U . . .
H2C H 0.548867 0.480962 -0.003991 0.143 Uiso 1 1 d R U . . .
C3 C 0.4531(11) 0.3854(6) -0.0354(11) 0.175(11) Uiso 1 1 d . . . . .
H3A H 0.471065 0.365065 -0.036245 0.263 Uiso 1 1 d R U . . .
H3B H 0.469009 0.401245 -0.054082 0.263 Uiso 1 1 d R U . . .
H3C H 0.412045 0.383717 -0.054994 0.263 Uiso 1 1 d R U . . .
C4 C 0.3855(12) 0.3151(7) 0.0269(12) 0.181(11) Uiso 1 1 d . . . . .
H4A H 0.346504 0.320641 0.023686 0.272 Uiso 1 1 d R U . . .
H4B H 0.393504 0.293497 0.040949 0.272 Uiso 1 1 d R U . . .
H4C H 0.390047 0.316631 -0.010122 0.272 Uiso 1 1 d R U . . .
C5 C 0.5461(10) 0.2962(5) 0.0690(10) 0.140(8) Uiso 1 1 d . . . . .
H5A H 0.580580 0.300690 0.060074 0.210 Uiso 1 1 d R U . . .
H5B H 0.512666 0.299605 0.035503 0.210 Uiso 1 1 d R U . . .
H5C H 0.546824 0.274331 0.081349 0.210 Uiso 1 1 d R U . . .
C6 C 0.7082(10) 0.3122(6) 0.1505(10) 0.156(9) Uiso 1 1 d . . . . .
H6A H 0.744921 0.322630 0.167717 0.233 Uiso 1 1 d R U . . .
H6B H 0.703640 0.306473 0.111606 0.233 Uiso 1 1 d R U . . .
H6C H 0.706542 0.293266 0.171927 0.233 Uiso 1 1 d R U . . .
C7 C 0.7059(8) 0.4435(4) 0.2166(8) 0.108(6) Uiso 1 1 d . . . . .
H7A H 0.688523 0.464041 0.218023 0.162 Uiso 1 1 d R U . . .
H7B H 0.738330 0.446267 0.203485 0.162 Uiso 1 1 d R U . . .
H7C H 0.718847 0.434188 0.254299 0.162 Uiso 1 1 d R U . . .
C8 C 0.4059(9) 0.4424(5) 0.1238(9) 0.123(7) Uiso 1 1 d . . . . .
H8A H 0.437705 0.455063 0.147395 0.185 Uiso 1 1 d R U . . .
H8B H 0.392775 0.428306 0.147586 0.185 Uiso 1 1 d R U . . .
H8C H 0.374691 0.456319 0.102767 0.185 Uiso 1 1 d R U . . .
C9 C 0.5381(11) 0.3166(6) 0.2650(11) 0.158(9) Uiso 1 1 d . . . . .
H9A H 0.556531 0.296530 0.279033 0.238 Uiso 1 1 d R U . . .
H9B H 0.499140 0.316402 0.265614 0.238 Uiso 1 1 d R U . . .
H9C H 0.559373 0.333721 0.288902 0.238 Uiso 1 1 d R U . . .
C10 C 1.0088(9) 0.5415(5) 0.8848(9) 0.125(7) Uiso 1 1 d . . . . .
H10A H 1.001459 0.529436 0.914745 0.188 Uiso 1 1 d R U . . .
H10B H 1.016955 0.563394 0.896797 0.188 Uiso 1 1 d R U . . .
H10C H 1.041445 0.532482 0.876952 0.188 Uiso 1 1 d R U . . .
C11 C 1.0570(8) 0.4806(5) 0.7925(8) 0.111(6) Uiso 1 1 d . . . . .
H11A H 1.080660 0.475654 0.831200 0.167 Uiso 1 1 d R U . . .
H11B H 1.070941 0.499872 0.780285 0.167 Uiso 1 1 d R U . . .
H11C H 1.058827 0.463230 0.767629 0.167 Uiso 1 1 d R U . . .
C12 C 0.9846(9) 0.4610(5) 0.9009(9) 0.118(7) Uiso 1 1 d . . . . .
H12A H 0.962760 0.480192 0.900677 0.176 Uiso 1 1 d R U . . .
H12B H 1.020863 0.466632 0.896270 0.176 Uiso 1 1 d R U . . .
H12C H 0.991816 0.449997 0.936669 0.176 Uiso 1 1 d R U . . .
C13 C 0.9027(9) 0.4182(5) 0.9779(9) 0.120(7) Uiso 1 1 d . . . . .
H13A H 0.911566 0.432341 1.010462 0.181 Uiso 1 1 d R U . . .
H13B H 0.937696 0.408428 0.976668 0.181 Uiso 1 1 d R U . . .
H13C H 0.876303 0.401919 0.981233 0.181 Uiso 1 1 d R U . . .
C14 C 0.9152(7) 0.5059(4) 0.9850(7) 0.095(5) Uiso 1 1 d . . . . .
H14A H 0.918273 0.527679 0.998165 0.143 Uiso 1 1 d R U . . .
H14B H 0.951537 0.499168 0.981870 0.143 Uiso 1 1 d R U . . .
H14C H 0.905499 0.492306 1.011824 0.143 Uiso 1 1 d R U . . .
C15 C 0.9109(8) 0.5930(4) 0.9343(8) 0.109(6) Uiso 1 1 d . . . . .
H15A H 0.926268 0.609414 0.916216 0.164 Uiso 1 1 d R U . . .
H15B H 0.940972 0.585324 0.967850 0.164 Uiso 1 1 d R U . . .
H15C H 0.879777 0.601637 0.945185 0.164 Uiso 1 1 d R U . . .
C16 C 0.8649(11) 0.5647(6) 0.6954(11) 0.158(9) Uiso 1 1 d . . . . .
H16A H 0.864203 0.586967 0.704896 0.237 Uiso 1 1 d R U . . .
H16B H 0.825951 0.556904 0.678879 0.237 Uiso 1 1 d R U . . .
H16C H 0.884967 0.562146 0.668242 0.237 Uiso 1 1 d R U . . .
C17 C 0.7110(9) 0.5075(5) 0.8457(9) 0.120(7) Uiso 1 1 d . . . . .
H17A H 0.693717 0.526510 0.854693 0.180 Uiso 1 1 d R U . . .
H17B H 0.690272 0.488985 0.851311 0.180 Uiso 1 1 d R U . . .
H17C H 0.709438 0.508357 0.806311 0.180 Uiso 1 1 d R U . . .
C18 C 0.8571(8) 0.3976(5) 0.7329(8) 0.109(6) Uiso 1 1 d . . . . .
H18A H 0.855708 0.404875 0.695541 0.163 Uiso 1 1 d R U . . .
H18B H 0.818424 0.393732 0.732786 0.163 Uiso 1 1 d R U . . .
H18C H 0.879176 0.378121 0.742166 0.163 Uiso 1 1 d R U . . .
C19 C 0.0904(8) 0.4055(4) 0.7098(8) 0.106(6) Uiso 1 1 d . . . . .
H19A H 0.084773 0.421225 0.735846 0.159 Uiso 1 1 d R U . . .
H19B H 0.097178 0.384919 0.728219 0.159 Uiso 1 1 d R U . . .
H19C H 0.056495 0.404517 0.676108 0.159 Uiso 1 1 d R U . . .
C20 C 0.2455(8) 0.3794(5) 0.8439(9) 0.117(7) Uiso 1 1 d . . . . .
H20A H 0.239878 0.358268 0.856446 0.176 Uiso 1 1 d R U . . .
H20B H 0.221922 0.394394 0.855794 0.176 Uiso 1 1 d R U . . .
H20C H 0.285539 0.385345 0.860580 0.176 Uiso 1 1 d R U . . .
C21 C 0.1591(8) 0.3355(5) 0.6937(8) 0.113(6) Uiso 1 1 d . . . . .
H21A H 0.153076 0.336765 0.730040 0.170 Uiso 1 1 d DR U . . .
H21B H 0.136810 0.318025 0.671759 0.170 Uiso 1 1 d R U . . .
H21C H 0.147134 0.355164 0.672999 0.170 Uiso 1 1 d R U . . .
C22 C 0.1369(8) 0.2778(5) 0.5811(9) 0.118(7) Uiso 1 1 d . . . . .
H22A H 0.097046 0.280706 0.557658 0.177 Uiso 1 1 d R U . . .
H22B H 0.138919 0.271655 0.619157 0.177 Uiso 1 1 d R U . . .
H22C H 0.153797 0.261219 0.564730 0.177 Uiso 1 1 d R U . . .
C23 C 0.0475(11) 0.3474(6) 0.5669(11) 0.159(9) Uiso 1 1 d . . . . .
H23A H 0.038424 0.358736 0.596592 0.238 Uiso 1 1 d R U . . .
H23B H 0.059020 0.325856 0.579399 0.238 Uiso 1 1 d R U . . .
H23C H 0.013964 0.346842 0.532768 0.238 Uiso 1 1 d R U . . .
C24 C 0.0053(8) 0.4372(5) 0.5657(9) 0.121(7) Uiso 1 1 d . . . . .
H24A H 0.003354 0.456769 0.544701 0.181 Uiso 1 1 d R U . . .
H24B H -0.005031 0.441369 0.599283 0.181 Uiso 1 1 d R U . . .
H24C H -0.021192 0.421846 0.541823 0.181 Uiso 1 1 d R U . . .
C25 C 0.3670(9) 0.3303(5) 0.6995(9) 0.127(7) Uiso 1 1 d . . . . .
H25A H 0.372063 0.308696 0.713874 0.190 Uiso 1 1 d R U . . .
H25B H 0.391447 0.344448 0.727944 0.190 Uiso 1 1 d R U . . .
H25C H 0.377148 0.331398 0.665196 0.190 Uiso 1 1 d R U . . .
C26 C 0.1786(14) 0.3943(8) 0.4652(14) 0.218(14) Uiso 1 1 d . . . . .
H26A H 0.169126 0.385844 0.427019 0.327 Uiso 1 1 d R U . . .
H26B H 0.217938 0.388946 0.487078 0.327 Uiso 1 1 d R U . . .
H26C H 0.174286 0.417239 0.463313 0.327 Uiso 1 1 d R U . . .
C27 C 0.2350(12) 0.4847(6) 0.7015(12) 0.177(11) Uiso 1 1 d . . . . .
H27A H 0.208432 0.501691 0.701278 0.265 Uiso 1 1 d R U . . .
H27B H 0.251734 0.488512 0.672083 0.265 Uiso 1 1 d R U . . .
H27C H 0.265112 0.483950 0.738268 0.265 Uiso 1 1 d R U . . .
C28 C 0.4943(12) 0.1714(7) 0.5375(12) 0.189(12) Uiso 1 1 d . . . . .
H28A H 0.470637 0.168266 0.498126 0.283 Uiso 1 1 d R U . . .
H28B H 0.471510 0.167895 0.561869 0.283 Uiso 1 1 d R U . . .
H28C H 0.526167 0.156618 0.547434 0.283 Uiso 1 1 d R U . . .
C29 C 0.6180(17) 0.1904(10) 0.6580(18) 0.29(2) Uiso 1 1 d . . . . .
H29A H 0.592347 0.174567 0.634444 0.439 Uiso 1 1 d R U . . .
H29B H 0.635204 0.182123 0.696252 0.439 Uiso 1 1 d R U . . .
H29C H 0.647848 0.195338 0.642218 0.439 Uiso 1 1 d R U . . .
C30 C 0.7211(10) 0.2269(6) 0.7810(10) 0.149(9) Uiso 1 1 d . . . . .
H30A H 0.710316 0.205853 0.765195 0.224 Uiso 1 1 d R U . . .
H30B H 0.705940 0.230401 0.811639 0.224 Uiso 1 1 d R U . . .
H30C H 0.762639 0.228581 0.795586 0.224 Uiso 1 1 d R U . . .
C31 C 0.7673(10) 0.2181(5) 0.6528(10) 0.142(8) Uiso 1 1 d . . . . .
H31A H 0.808249 0.221604 0.663152 0.214 Uiso 1 1 d R U . . .
H31B H 0.753781 0.205910 0.617870 0.214 Uiso 1 1 d R U . . .
H31C H 0.759461 0.206446 0.682985 0.214 Uiso 1 1 d R U . . .
C32 C 0.7582(12) 0.2279(7) 0.5076(12) 0.188(12) Uiso 1 1 d . . . . .
H32A H 0.741410 0.208043 0.489994 0.282 Uiso 1 1 d R U . . .
H32B H 0.791452 0.223500 0.540725 0.282 Uiso 1 1 d R U . . .
H32C H 0.769671 0.240367 0.480547 0.282 Uiso 1 1 d R U . . .
C33 C 0.4933(8) 0.2815(4) 0.6818(8) 0.103(6) Uiso 1 1 d . . . . .
H33A H 0.457976 0.283228 0.649667 0.155 Uiso 1 1 calc R U . . .
H33B H 0.485617 0.270774 0.712876 0.155 Uiso 1 1 calc R U . . .
H33C H 0.508394 0.302504 0.693849 0.155 Uiso 1 1 calc R U . . .
C34 C 0.6398(16) 0.1976(9) 0.5438(16) 0.259(18) Uiso 1 1 d . . . . .
H34A H 0.616892 0.185579 0.561569 0.389 Uiso 1 1 d R U . . .
H34B H 0.666382 0.211111 0.572027 0.389 Uiso 1 1 d R U . . .
H34C H 0.661059 0.183128 0.528166 0.389 Uiso 1 1 d R U . . .
C35 C 0.7556(11) 0.3343(6) 0.6497(11) 0.169(10) Uiso 1 1 d . . . . .
H35A H 0.738634 0.347522 0.616519 0.254 Uiso 1 1 d R U . . .
H35B H 0.797070 0.335162 0.660731 0.254 Uiso 1 1 d R U . . .
H35C H 0.743794 0.341886 0.680791 0.254 Uiso 1 1 d R U . . .
C36 C 0.5327(15) 0.2932(8) 0.4254(15) 0.237(16) Uiso 1 1 d . . . . .
H36A H 0.491644 0.291706 0.417840 0.355 Uiso 1 1 calc R U . . .
H36B H 0.548638 0.309720 0.453242 0.355 Uiso 1 1 calc R U . . .
H36C H 0.539853 0.298211 0.390468 0.355 Uiso 1 1 calc R U . . .
C37 C 0.3822(8) 0.3531(4) 0.1620(8) 0.082(5) Uani 1 1 d . . . . .
C38 C 0.2232(9) 0.4106(5) 0.1937(8) 0.093(6) Uani 1 1 d . . . . .
C39 C 0.3046(7) 0.3823(4) 0.1833(6) 0.072(4) Uani 1 1 d . . . . .
H39 H 0.299272 0.394103 0.149975 0.087 Uiso 1 1 calc R U . . .
C40 C 0.3484(7) 0.3590(4) 0.1999(7) 0.081(5) Uani 1 1 d . . . . .
C41 C 0.3561(7) 0.3425(4) 0.2499(8) 0.084(5) Uani 1 1 d . U . . .
H41 H 0.385116 0.327129 0.262842 0.101 Uiso 1 1 calc R U . . .
C42 C 0.3206(9) 0.3491(4) 0.2796(7) 0.087(5) Uani 1 1 d . U . . .
C43 C 0.2794(8) 0.3701(4) 0.2643(7) 0.084(5) Uani 1 1 d . . . . .
H43 H 0.256010 0.373240 0.286709 0.100 Uiso 1 1 calc R U . . .
C44 C 0.2700(7) 0.3877(4) 0.2150(7) 0.076(4) Uani 1 1 d . . . . .
C45 C 0.3213(9) 0.3203(4) 0.4123(8) 0.084(5) Uani 1 1 d . . . . .
C46 C 0.3690(9) 0.3016(4) 0.4337(7) 0.088(6) Uani 1 1 d . . . . .
H46 H 0.393212 0.298456 0.411974 0.106 Uiso 1 1 calc R U . . .
C47 C 0.3826(8) 0.2871(3) 0.4866(10) 0.092(6) Uani 1 1 d . . . . .
C48 C 0.3480(9) 0.2932(4) 0.5184(7) 0.082(5) Uani 1 1 d . . . . .
H48 H 0.357151 0.284921 0.555312 0.098 Uiso 1 1 calc R U . . .
C49 C 0.3006(11) 0.3113(4) 0.4960(9) 0.108(7) Uani 1 1 d . . . . .
C50 C 0.2873(9) 0.3249(4) 0.4430(7) 0.088(5) Uani 1 1 d . . . . .
H50 H 0.254201 0.337561 0.428608 0.106 Uiso 1 1 calc R U . . .
C51 C 0.4307(8) 0.2665(4) 0.5078(7) 0.085(5) Uani 1 1 d . . . . .
C52 C 0.2575(9) 0.3184(3) 0.5271(7) 0.072(5) Uani 1 1 d . . . . .
C53 C 0.6855(8) 0.3543(4) 0.2849(8) 0.080(5) Uani 1 1 d . . . . .
C54 C 0.6899(7) 0.3382(4) 0.3804(8) 0.079(5) Uani 1 1 d . . . . .
H54 H 0.665624 0.321136 0.363833 0.095 Uiso 1 1 calc R U . . .
C55 C 0.7036(7) 0.3598(4) 0.3455(8) 0.073(4) Uani 1 1 d . . . . .
C56 C 0.7349(7) 0.3855(4) 0.3708(8) 0.078(5) Uani 1 1 d . . . . .
H56 H 0.744548 0.400835 0.348121 0.093 Uiso 1 1 calc R U . . .
C57 C 0.7519(7) 0.3894(4) 0.4257(8) 0.080(5) Uani 1 1 d . . . . .
C58 C 0.7434(7) 0.3671(3) 0.4638(7) 0.077(5) Uani 1 1 d . . . . .
H58 H 0.758847 0.369533 0.503497 0.092 Uiso 1 1 calc R U . . .
C59 C 0.7103(6) 0.3409(4) 0.4380(8) 0.070(4) Uani 1 1 d . . . . .
C60 C 0.6992(8) 0.3139(5) 0.4730(8) 0.082(5) Uani 1 1 d . . . . .
C61 C 0.8334(7) 0.4494(3) 0.5200(8) 0.071(5) Uani 1 1 d . . . . .
C62 C 0.8559(7) 0.4508(3) 0.5763(7) 0.073(4) Uani 1 1 d . . . . .
H62 H 0.852123 0.433608 0.598835 0.087 Uiso 1 1 calc R U . . .
C63 C 0.8848(7) 0.4780(4) 0.6012(7) 0.076(4) Uani 1 1 d . . . . .
C64 C 0.8863(6) 0.5036(3) 0.5660(8) 0.072(5) Uani 1 1 d . . . . .
H64 H 0.903228 0.522808 0.582644 0.086 Uiso 1 1 calc R U . . .
C65 C 0.8641(7) 0.5015(4) 0.5097(8) 0.069(4) Uani 1 1 d . . . . .
C66 C 0.8363(7) 0.4744(4) 0.4861(7) 0.074(5) Uani 1 1 d . . . . .
H66 H 0.819126 0.472789 0.446420 0.089 Uiso 1 1 calc R U . . .
C67 C 0.8721(7) 0.5278(3) 0.4743(7) 0.068(4) Uani 1 1 d . . . . .
C68 C 0.9120(7) 0.4800(4) 0.6636(8) 0.077(5) Uani 1 1 d . . . . .
C69 C 0.6599(7) 0.3174(5) 0.7476(7) 0.088(5) Uani 1 1 d . . . . .
C70 C 0.7575(7) 0.4167(5) 0.8367(8) 0.080(5) Uani 1 1 d . . . . .
C71 C 0.3427(7) 0.4179(4) 0.7818(7) 0.078(5) Uani 1 1 d . . . . .
C72 C 0.4511(8) 0.5123(3) 0.8736(6) 0.058(4) Uani 1 1 d . . . . .
C73 C 0.6561(6) 0.3503(4) 0.7691(6) 0.067(4) Uani 1 1 d . . . . .
C74 C 0.7039(7) 0.3699(4) 0.7866(6) 0.073(4) Uani 1 1 d . . . . .
H74 H 0.737807 0.363061 0.780990 0.088 Uiso 1 1 calc R U . . .
C75 C 0.7037(6) 0.3983(4) 0.8112(7) 0.073(4) Uani 1 1 d . . . . .
C76 C 0.6530(6) 0.4091(4) 0.8146(6) 0.070(4) Uani 1 1 d . . . . .
H76 H 0.651618 0.428837 0.831725 0.083 Uiso 1 1 calc R U . . .
C77 C 0.6037(6) 0.3913(4) 0.7930(6) 0.063(4) Uani 1 1 d . . . . .
C78 C 0.6057(6) 0.3609(4) 0.7732(7) 0.078(5) Uani 1 1 d . . . . .
H78 H 0.573000 0.347826 0.762746 0.093 Uiso 1 1 calc R U . . .
C79 C 0.3970(6) 0.4353(3) 0.7990(7) 0.067(4) Uani 1 1 d . . . . .
C80 C 0.3992(6) 0.4651(3) 0.8229(6) 0.061(4) Uani 1 1 d . . . . .
H80 H 0.364997 0.474411 0.823902 0.073 Uiso 1 1 calc R U . . .
C81 C 0.4492(7) 0.4811(3) 0.8450(6) 0.062(4) Uani 1 1 d . . . . .
C82 C 0.4991(7) 0.4680(3) 0.8421(6) 0.069(4) Uani 1 1 d . . . . .
H82 H 0.534102 0.478966 0.856866 0.083 Uiso 1 1 calc R U . . .
C83 C 0.4972(5) 0.4384(4) 0.8171(6) 0.062(4) Uani 1 1 d . . . . .
C84 C 0.4470(6) 0.4216(3) 0.7962(6) 0.065(4) Uani 1 1 d . . . . .
H84 H 0.446577 0.401237 0.780489 0.078 Uiso 1 1 calc R U . . .
C85 C 0.5415(8) 0.4053(4) 0.2260(6) 0.097(5) Uiso 1 1 d G . . . .
C86 C 0.5057(8) 0.3935(5) 0.2530(12) 0.33(2) Uiso 1 1 d G . . . .
C87 C 0.5187(14) 0.3979(7) 0.3106(12) 0.33(2) Uiso 1 1 d G . . . .
C88 C 0.5676(16) 0.4141(7) 0.3411(7) 0.29(2) Uiso 1 1 d G . . . .
C89 C 0.6034(11) 0.4260(6) 0.3140(10) 0.272(19) Uiso 1 1 d G . . . .
C90 C 0.5904(7) 0.4216(5) 0.2565(11) 0.179(11) Uiso 1 1 d G . . . .
C91 C 0.7864(7) 0.4924(5) 0.7360(6) 0.094(5) Uiso 1 1 d G . . . .
C92 C 0.7813(11) 0.4644(4) 0.7064(12) 0.242(16) Uiso 1 1 d G . . . .
C93 C 0.7486(14) 0.4632(8) 0.6497(12) 0.36(3) Uiso 1 1 d G . . . .
C94 C 0.7209(11) 0.4901(11) 0.6227(7) 0.31(2) Uiso 1 1 d G . . . .
C95 C 0.7259(11) 0.5181(8) 0.6523(13) 0.288 Uiso 1 1 d G U . . .
C96 C 0.7587(11) 0.5193(4) 0.7090(12) 0.35(3) Uiso 1 1 d G . . . .
C97 C 0.5804(6) 0.3175(3) 0.5750(7) 0.083(5) Uiso 1 1 d G . . . .
C98 C 0.5475(9) 0.3303(5) 0.6046(7) 0.146(9) Uiso 1 1 d G . . . .
C99 C 0.5023(9) 0.3500(5) 0.5773(14) 0.34(3) Uiso 1 1 d G . . . .
C100 C 0.4898(9) 0.3569(6) 0.5206(14) 0.263(18) Uiso 1 1 d DG . . . .
C101 C 0.5227(13) 0.3441(7) 0.4911(8) 0.42(3) Uiso 1 1 d G . . . .
C102 C 0.5679(11) 0.3244(6) 0.5183(7) 0.43(4) Uiso 1 1 d G . . . .
C103 C 0.4417(10) 0.3793(6) 0.489(2) 0.272(19) Uiso 1 1 d DG . . . .
C104 C 0.4293(16) 0.3882(8) 0.433(2) 0.31(2) Uiso 1 1 d G . . . .
C105 C 0.380(2) 0.4049(8) 0.4059(10) 0.36(3) Uiso 1 1 d G . . . .
C106 C 0.3430(11) 0.4128(6) 0.434(2) 0.275(19) Uiso 1 1 d G . . . .
C107 C 0.3553(16) 0.4039(9) 0.490(2) 0.47(4) Uiso 1 1 d G . . . .
C108 C 0.405(2) 0.3872(8) 0.5177(10) 0.263(18) Uiso 1 1 d G . . . .
C109 C 0.2841(10) 0.4126(7) 0.6137(9) 0.156(9) Uiso 1 1 d G . . . .
C110 C 0.3334(16) 0.3948(5) 0.6252(11) 0.235(15) Uiso 1 1 d G . . . .
C111 C 0.3860(10) 0.4096(10) 0.6419(13) 0.42(3) Uiso 1 1 d G . . . .
C112 C 0.3894(12) 0.4421(11) 0.6472(12) 0.34(3) Uiso 1 1 d G . . . .
C113 C 0.340(2) 0.4599(5) 0.6358(13) 0.29(2) Uiso 1 1 d G . . . .
C114 C 0.2874(14) 0.4451(7) 0.6190(11) 0.29(2) Uiso 1 1 d G . . . .
N1S N 0.7281(6) 0.5265(3) 0.0560(6) 0.086(4) Uiso 1 1 d D . . . .
C1S C 0.7797(10) 0.5094(6) 0.0850(10) 0.169(10) Uiso 1 1 d D . . . .
H1S1 H 0.800445 0.520128 0.120268 0.254 Uiso 1 1 calc R U . . .
H1S2 H 0.770032 0.488029 0.093267 0.254 Uiso 1 1 calc R U . . .
H1S3 H 0.803494 0.508354 0.061077 0.254 Uiso 1 1 calc R U . . .
C2S C 0.6902(7) 0.5289(4) 0.0901(7) 0.086(5) Uiso 1 1 d D . . . .
H2S1 H 0.655895 0.540580 0.069068 0.129 Uiso 1 1 calc R U . . .
H2S2 H 0.679605 0.507714 0.098387 0.129 Uiso 1 1 calc R U . . .
H2S3 H 0.710005 0.539810 0.125420 0.129 Uiso 1 1 calc R U . . .
C3S C 0.6956(9) 0.5112(5) 0.0029(9) 0.143(8) Uiso 1 1 d D . . . .
H3S1 H 0.660984 0.523277 -0.015754 0.214 Uiso 1 1 calc R U . . .
H3S2 H 0.718763 0.510189 -0.021669 0.214 Uiso 1 1 calc R U . . .
H3S3 H 0.685301 0.489865 0.010522 0.214 Uiso 1 1 calc R U . . .
C4S C 0.7469(10) 0.5583(5) 0.0466(10) 0.154(9) Uiso 1 1 d D . . . .
H4S1 H 0.713643 0.571164 0.026985 0.231 Uiso 1 1 calc R U . . .
H4S2 H 0.767811 0.567918 0.082914 0.231 Uiso 1 1 calc R U . . .
H4S3 H 0.771596 0.556751 0.023674 0.231 Uiso 1 1 calc R U . . .
N3S N 0.2255(9) 0.2631(5) 0.8173(9) 0.169(8) Uiso 1 1 d D . . . .
C9S C 0.2561(14) 0.2559(8) 0.7795(13) 0.249(17) Uiso 1 1 d D . . . .
H9S1 H 0.291596 0.245095 0.800215 0.374 Uiso 1 1 calc R U . . .
H9S2 H 0.232790 0.242225 0.749232 0.374 Uiso 1 1 calc R U . . .
H9S3 H 0.264640 0.275376 0.763306 0.374 Uiso 1 1 calc R U . . .
C10S C 0.1712(12) 0.2793(7) 0.7924(14) 0.257(18) Uiso 1 1 d D . . . .
H10D H 0.175633 0.301479 0.803291 0.386 Uiso 1 1 calc DR U . . .
H10E H 0.142547 0.269624 0.805811 0.386 Uiso 1 1 calc DR U . . .
H10F H 0.159163 0.277599 0.751278 0.386 Uiso 1 1 calc DR U . . .
C11S C 0.2608(12) 0.2818(7) 0.8651(12) 0.223(14) Uiso 1 1 d D . . . .
H11D H 0.239348 0.286480 0.890333 0.334 Uiso 1 1 calc R U . . .
H11E H 0.295111 0.269937 0.885657 0.334 Uiso 1 1 calc R U . . .
H11F H 0.271600 0.301500 0.851257 0.334 Uiso 1 1 calc R U . . .
C12S C 0.2138(9) 0.2319(5) 0.8387(9) 0.142(8) Uiso 1 1 d D . . . .
H12D H 0.192838 0.235122 0.864914 0.213 Uiso 1 1 calc R U . . .
H12E H 0.191019 0.219014 0.806992 0.213 Uiso 1 1 calc R U . . .
H12F H 0.249771 0.221284 0.858184 0.213 Uiso 1 1 calc R U . . .
N2S N 0.9276(7) 0.4421(4) 0.3544(7) 0.110(5) Uiso 1 1 d . . . . .
C5S C 0.9001(13) 0.4394(8) 0.3972(13) 0.214(14) Uiso 1 1 d . . . . .
H5S1 H 0.866138 0.426210 0.382805 0.321 Uiso 1 1 calc R U . . .
H5S2 H 0.926595 0.429759 0.431261 0.321 Uiso 1 1 calc R U . . .
H5S3 H 0.889311 0.460296 0.406278 0.321 Uiso 1 1 calc R U . . .
C6S C 0.9493(14) 0.4110(8) 0.3425(14) 0.216(14) Uiso 1 1 d . . . . .
H6S1 H 0.967348 0.413713 0.313811 0.324 Uiso 1 1 calc R U . . .
H6S2 H 0.977171 0.402847 0.377131 0.324 Uiso 1 1 calc R U . . .
H6S3 H 0.917590 0.396238 0.328911 0.324 Uiso 1 1 calc R U . . .
C7S C 0.9781(10) 0.4620(6) 0.3782(10) 0.149(9) Uiso 1 1 d . . . . .
H7S1 H 0.997619 0.464325 0.350582 0.223 Uiso 1 1 calc R U . . .
H7S2 H 0.966517 0.482686 0.387416 0.223 Uiso 1 1 calc R U . . .
H7S3 H 1.003801 0.452149 0.412399 0.223 Uiso 1 1 calc R U . . .
C8S C 0.8875(9) 0.4548(5) 0.3006(9) 0.125(7) Uiso 1 1 d . . . . .
H8S1 H 0.906856 0.456357 0.272803 0.187 Uiso 1 1 calc R U . . .
H8S2 H 0.854764 0.440656 0.286497 0.187 Uiso 1 1 calc R U . . .
H8S3 H 0.874392 0.475644 0.307295 0.187 Uiso 1 1 calc R U . . .
N1 N 0.3380(6) 0.3300(3) 0.3342(7) 0.087(4) Uani 1 1 d . . . . .
N2 N 0.3047(6) 0.3361(3) 0.3578(6) 0.080(4) Uani 1 1 d . . . . .
N3 N 0.7843(6) 0.4185(3) 0.4487(7) 0.082(4) Uani 1 1 d . . . . .
N4 N 0.8023(6) 0.4197(3) 0.4982(7) 0.078(4) Uani 1 1 d . . . . .
N5 N 0.5482(5) 0.4015(3) 0.7937(6) 0.076(4) Uani 1 1 d . . . . .
N6 N 0.5512(5) 0.4267(3) 0.8173(5) 0.070(3) Uani 1 1 d . . . . .
O1 O 0.5957(4) 0.3690(2) 0.1768(5) 0.085(3) Uani 1 1 d . . . . .
O2 O 0.5464(4) 0.4166(2) 0.1237(4) 0.071(3) Uani 1 1 d . . . . .
O3 O 0.4886(4) 0.3703(2) 0.1362(4) 0.079(3) Uani 1 1 d . . . . .
O4 O 0.7433(5) 0.3787(2) 0.1688(6) 0.102(4) Uani 1 1 d . . . . .
O5 O 0.6661(4) 0.4236(2) 0.1781(5) 0.084(3) Uani 1 1 d . . . . .
O6 O 0.6372(5) 0.3912(2) 0.0908(5) 0.087(3) Uani 1 1 d . . . . .
O7 O 0.6654(4) 0.4512(2) 0.0775(5) 0.082(3) Uani 1 1 d . . . . .
O8 O 0.5502(4) 0.4394(2) 0.0321(4) 0.072(3) Uani 1 1 d . . . . .
O9 O 0.4375(5) 0.4554(3) -0.0048(5) 0.097(4) Uani 1 1 d . . . . .
O10 O 0.4626(5) 0.3939(3) 0.0238(5) 0.091(4) Uani 1 1 d . . . . .
O11 O 0.4257(4) 0.4242(2) 0.0873(4) 0.076(3) Uani 1 1 d . . . . .
O12 O 0.3514(5) 0.3823(3) 0.0107(5) 0.110(4) Uani 1 1 d . . . . .
O13 O 0.4258(5) 0.3346(3) 0.0623(6) 0.109(4) Uani 1 1 d . . . . .
O14 O 0.3749(5) 0.3725(3) 0.1238(6) 0.105(4) Uani 1 1 d . . . . .
O15 O 0.4193(5) 0.3320(3) 0.1760(5) 0.093(4) Uani 1 1 d . . . . .
O16 O 0.4573(5) 0.2821(3) 0.1304(6) 0.112(4) Uani 1 1 d . U . . .
O17 O 0.5382(5) 0.3196(2) 0.2095(5) 0.097(4) Uani 1 1 d . . . . .
O18 O 0.5431(5) 0.3157(2) 0.1145(5) 0.091(3) Uani 1 1 d . . . . .
O19 O 0.6217(5) 0.2811(2) 0.1957(6) 0.104(4) Uani 1 1 d . . . . .
O20 O 0.6539(5) 0.3313(3) 0.2661(5) 0.098(4) Uani 1 1 d . . . . .
O21 O 0.7016(5) 0.3747(2) 0.2552(6) 0.099(4) Uani 1 1 d . . . . .
O22 O 0.6652(5) 0.3325(2) 0.1570(5) 0.096(4) Uani 1 1 d . . . . .
O23 O 0.8397(4) 0.4678(2) 0.8343(4) 0.068(3) Uani 1 1 d . . . . .
O24 O 0.8461(4) 0.5265(2) 0.8220(4) 0.074(3) Uani 1 1 d . . . . .
O25 O 0.8961(4) 0.4895(2) 0.7778(4) 0.080(3) Uani 1 1 d . . . . .
O26 O 0.9305(5) 0.6012(3) 0.8249(4) 0.094(4) Uani 1 1 d . . . . .
O27 O 0.9608(5) 0.5400(3) 0.8382(5) 0.094(4) Uani 1 1 d . . . . .
O28 O 0.8930(5) 0.5534(2) 0.7440(4) 0.080(3) Uani 1 1 d . . . . .
O29 O 1.0077(5) 0.5447(3) 0.7561(5) 0.094(4) Uani 1 1 d . . . . .
O30 O 1.0004(4) 0.4840(3) 0.7901(5) 0.087(3) Uani 1 1 d . . . . .
O31 O 0.9290(5) 0.5069(3) 0.6846(5) 0.088(3) Uani 1 1 d . . . . .
O32 O 0.9169(5) 0.4547(3) 0.6942(5) 0.089(3) Uani 1 1 d . . . . .
O33 O 0.9933(4) 0.4207(3) 0.7745(5) 0.098(4) Uani 1 1 d . . . . .
O34 O 0.8809(4) 0.4221(2) 0.7727(5) 0.080(3) Uani 1 1 d . . . . .
O35 O 0.9535(4) 0.4433(3) 0.8571(4) 0.087(3) Uani 1 1 d . . . . .
O36 O 0.9085(5) 0.3865(3) 0.8736(5) 0.105(4) Uani 1 1 d . . . . .
O37 O 0.8003(4) 0.4062(3) 0.8254(5) 0.082(3) Uani 1 1 d . . . . .
O38 O 0.8769(4) 0.4355(3) 0.9237(4) 0.084(3) Uani 1 1 d . . . . .
O39 O 0.7561(4) 0.4395(3) 0.8666(5) 0.077(3) Uani 1 1 d . . . . .
O40 O 0.8052(5) 0.4656(3) 0.9715(5) 0.101(4) Uani 1 1 d . . . . .
O41 O 0.7703(4) 0.5063(3) 0.8791(4) 0.078(3) Uani 1 1 d . . . . .
O42 O 0.8726(4) 0.5035(2) 0.9325(4) 0.078(3) Uani 1 1 d . . . . .
O43 O 0.8184(5) 0.5540(3) 0.9544(5) 0.097(4) Uani 1 1 d . . . . .
O44 O 0.8900(4) 0.5675(2) 0.8964(4) 0.083(3) Uani 1 1 d . . . . .
O45 O 0.1670(4) 0.4133(2) 0.5964(4) 0.069(3) Uani 1 1 d . . . . .
O46 O 0.2114(5) 0.3598(2) 0.5996(4) 0.088(3) Uani 1 1 d . . . . .
O47 O 0.2388(4) 0.3930(2) 0.6856(4) 0.068(3) Uani 1 1 d . . . . .
O48 O 0.0896(4) 0.4725(2) 0.6568(5) 0.085(3) Uani 1 1 d . . . . .
O49 O 0.2047(4) 0.4565(2) 0.6895(4) 0.073(3) Uani 1 1 d . . . . .
O50 O 0.1370(4) 0.4148(2) 0.6942(4) 0.070(3) Uani 1 1 d . . . . .
O51 O 0.1991(4) 0.4421(3) 0.7954(5) 0.095(4) Uani 1 1 d . . . . .
O52 O 0.2334(4) 0.3811(3) 0.7835(4) 0.081(3) Uani 1 1 d . . . . .
O53 O 0.2990(4) 0.4335(2) 0.7753(5) 0.089(4) Uani 1 1 d . . . . .
O54 O 0.3442(4) 0.3885(2) 0.7707(5) 0.077(3) Uani 1 1 d . . . . .
O55 O 0.3091(4) 0.3330(2) 0.7998(5) 0.082(3) Uani 1 1 d . . . . .
O56 O 0.2169(4) 0.3299(2) 0.7022(4) 0.079(3) Uani 1 1 d . . . . .
O57 O 0.3089(4) 0.3381(2) 0.6895(4) 0.077(3) Uani 1 1 d . . . . .
O58 O 0.2588(5) 0.2784(2) 0.6629(4) 0.092(3) Uani 1 1 d . . . . .
O59 O 0.2811(6) 0.3105(2) 0.5803(5) 0.094(4) Uani 1 1 d . . . . .
O60 O 0.2105(6) 0.3292(3) 0.5019(5) 0.101(4) Uani 1 1 d . U . . .
O61 O 0.1666(6) 0.3065(2) 0.5850(4) 0.096(4) Uani 1 1 d . . . . .
O62 O 0.1002(7) 0.3193(3) 0.4784(5) 0.123(5) Uani 1 1 d . . . . .
O63 O 0.1380(6) 0.3812(2) 0.4905(5) 0.102(4) Uani 1 1 d . . . . .
O64 O 0.0917(5) 0.3617(2) 0.5564(5) 0.094(4) Uani 1 1 d . . . . .
O65 O 0.0280(6) 0.4005(2) 0.4730(5) 0.099(4) Uani 1 1 d . . . . .
O66 O 0.0624(4) 0.4248(2) 0.5795(5) 0.082(3) Uani 1 1 d . . . . .
O67 O 0.5589(5) 0.2574(2) 0.5642(4) 0.084(3) Uani 1 1 d . . . . .
O68 O 0.6494(4) 0.2770(2) 0.5508(4) 0.075(3) Uani 1 1 d . . . . .
O69 O 0.6397(4) 0.2756(2) 0.6475(5) 0.076(3) Uani 1 1 d . . . . .
O70 O 0.6009(5) 0.2393(3) 0.7673(6) 0.117(4) Uani 1 1 d . . . . .
O71 O 0.6204(4) 0.2985(3) 0.7416(5) 0.078(3) Uani 1 1 d . . . . .
O72 O 0.7062(5) 0.3119(3) 0.7371(5) 0.089(3) Uani 1 1 d . . . . .
O73 O 0.6938(5) 0.2457(3) 0.7345(5) 0.115(4) Uani 1 1 d . . . . .
O74 O 0.7947(5) 0.2752(3) 0.7408(6) 0.122(5) Uani 1 1 d . . . . .
O75 O 0.7384(4) 0.3056(2) 0.6397(4) 0.078(3) Uani 1 1 d . . . . .
O76 O 0.7377(5) 0.2475(2) 0.6391(5) 0.099(4) Uani 1 1 d . . . . .
O77 O 0.8114(5) 0.2758(3) 0.5945(6) 0.120(4) Uani 1 1 d . . . . .
O78 O 0.7303(5) 0.3128(2) 0.5227(5) 0.079(3) Uani 1 1 d . . . . .
O79 O 0.6623(5) 0.2940(3) 0.4480(5) 0.081(3) Uani 1 1 d . . . . .
O80 O 0.7161(6) 0.2455(2) 0.5180(5) 0.107(4) Uani 1 1 d . . . . .
O81 O 0.6417(6) 0.2338(3) 0.4141(5) 0.109(4) Uani 1 1 d . U . . .
O82 O 0.5593(5) 0.2633(3) 0.4472(5) 0.091(3) Uani 1 1 d . U . . .
O83 O 0.6056(6) 0.2176(3) 0.5027(5) 0.107(4) Uani 1 1 d . U . . .
O84 O 0.4971(6) 0.2080(3) 0.4308(6) 0.135(5) Uani 1 1 d . U . . .
O85 O 0.5136(5) 0.2043(2) 0.5444(5) 0.099(4) Uani 1 1 d . U . . .
O86 O 0.4574(4) 0.2573(3) 0.4753(5) 0.086(3) Uani 1 1 d . U . . .
O87 O 0.4447(5) 0.2569(2) 0.5582(5) 0.086(3) Uani 1 1 d . U . . .
O88 O 0.4731(6) 0.2072(3) 0.6328(5) 0.113(4) Uani 1 1 d . U . . .
O89 O 0.5332(4) 0.2641(2) 0.6658(4) 0.064(2) Uani 1 1 d . U . . .
O90 O 0.5855(5) 0.2180(3) 0.6597(5) 0.101(4) Uani 1 1 d . U . . .
O91 O 0.2276(5) 0.4297(3) 0.1561(5) 0.089(3) Uani 1 1 d . . . . .
O92 O 0.1823(5) 0.4103(2) 0.2127(5) 0.086(3) Uani 1 1 d . . . . .
O93 O 0.4029(5) 0.5241(2) 0.8684(4) 0.068(3) Uani 1 1 d . . . . .
O94 O 0.4981(4) 0.5233(2) 0.8998(4) 0.069(3) Uani 1 1 d . . . . .
O95 O 0.8907(5) 0.5535(2) 0.5013(4) 0.082(3) Uani 1 1 d . . . . .
O96 O 0.8617(4) 0.5231(2) 0.4239(5) 0.075(3) Uani 1 1 d . . . . .
P1 P 0.5430(2) 0.38999(10) 0.16237(19) 0.0740(12) Uani 1 1 d . . . . .
P2 P 0.84461(17) 0.49426(10) 0.79506(18) 0.0700(11) Uani 1 1 d . . . . .
P3 P 0.2207(2) 0.39357(9) 0.6224(2) 0.0739(13) Uani 1 1 d . . . . .
P4 P 0.60869(19) 0.28018(9) 0.58467(19) 0.0686(11) Uani 1 1 d . . . . .
V1 V 0.67955(13) 0.37863(6) 0.16943(14) 0.0852(9) Uani 1 1 d . . . . .
V2 V 0.61980(12) 0.43593(6) 0.10097(12) 0.0739(8) Uani 1 1 d . . . . .
V3 V 0.47937(12) 0.43794(6) 0.04953(12) 0.0757(8) Uani 1 1 d . . . . .
V4 V 0.41052(13) 0.38049(7) 0.06311(14) 0.0876(9) Uani 1 1 d . . . . .
V5 V 0.47559(14) 0.31875(7) 0.13654(15) 0.0957(10) Uani 1 1 d . . . . .
V6 V 0.60588(13) 0.31737(6) 0.18686(14) 0.0901(10) Uani 1 1 d . . . . .
V7 V 0.89629(13) 0.56913(7) 0.81931(12) 0.0836(9) Uani 1 1 d . . . . .
V8 V 0.95766(12) 0.52420(7) 0.76396(13) 0.0841(9) Uani 1 1 d . . . . .
V9 V 0.94830(11) 0.44735(7) 0.77741(12) 0.0793(8) Uani 1 1 d . . . . .
V10 V 0.88297(11) 0.42034(7) 0.85178(12) 0.0803(8) Uani 1 1 d . . . . .
V11 V 0.81771(11) 0.46917(7) 0.91256(12) 0.0768(8) Uani 1 1 d . . . . .
V12 V 0.82569(12) 0.54060(7) 0.89888(12) 0.0805(8) Uani 1 1 d . . . . .
V13 V 0.12673(11) 0.44768(6) 0.63727(12) 0.0711(8) Uani 1 1 d . . . . .
V14 V 0.21450(11) 0.42368(7) 0.74645(13) 0.0798(9) Uani 1 1 d . . . . .
V15 V 0.28020(11) 0.35627(6) 0.74734(12) 0.0718(8) Uani 1 1 d . . . . .
V16 V 0.24408(14) 0.31395(6) 0.64228(12) 0.0831(9) Uani 1 1 d . . . . .
V17 V 0.14483(17) 0.33911(6) 0.52657(13) 0.0983(11) Uani 1 1 d . . . . .
V18 V 0.08736(14) 0.40369(6) 0.52290(13) 0.0843(9) Uani 1 1 d . . . . .
V19 V 0.61016(13) 0.25342(6) 0.71246(13) 0.0830(9) Uani 1 1 d . . . . .
V20 V 0.73055(13) 0.27608(8) 0.69730(14) 0.0949(10) Uani 1 1 d . . . . .
V21 V 0.74459(13) 0.27680(7) 0.58141(14) 0.0873(9) Uani 1 1 d . . . . .
V22 V 0.63964(15) 0.25142(7) 0.47010(14) 0.0940(10) Uani 1 1 d . . . . .
V23 V 0.52739(16) 0.23018(7) 0.48417(15) 0.1038(11) Uani 1 1 d . . . . .
V24 V 0.51160(14) 0.22975(6) 0.60943(14) 0.0898(10) 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 O6 1.46(2) . ?
C2 O8 1.424(18) . ?
C3 O10 1.47(3) . ?
C4 O13 1.38(3) . ?
C5 O18 1.44(2) . ?
C6 O22 1.43(2) . ?
C7 O5 1.417(19) . ?
C8 O11 1.41(2) . ?
C9 O17 1.40(3) . ?
C10 O27 1.37(2) . ?
C11 O30 1.403(19) . ?
C12 O35 1.35(2) . ?
C13 O38 1.49(2) . ?
C14 O42 1.397(18) . ?
C15 O44 1.424(19) . ?
C16 O28 1.28(2) . ?
C17 O41 1.44(2) . ?
C18 O34 1.43(2) . ?
C19 O50 1.403(19) . ?
C20 O52 1.45(2) . ?
C21 O56 1.406(19) . ?
C22 O61 1.42(2) . ?
C23 O64 1.36(2) . ?
C24 O66 1.45(2) . ?
C25 O57 1.43(2) . ?
C26 O63 1.48(3) . ?
C27 O49 1.40(3) . ?
C28 O85 1.47(3) . ?
C29 O90 1.44(4) . ?
C30 O73 1.39(2) . ?
C31 O76 1.44(2) . ?
C32 O80 1.38(3) . ?
C33 O89 1.405(18) . ?
C34 O83 1.39(4) . ?
C35 O75 1.29(3) . ?
C36 O82 1.46(3) . ?
C37 O14 1.233(19) . ?
C37 O15 1.25(2) . ?
C37 C40 1.49(2) . ?
C38 O92 1.266(19) . ?
C38 O91 1.28(2) . ?
C38 C44 1.48(2) . ?
C39 C44 1.38(2) . ?
C39 C40 1.43(2) . ?
C40 C41 1.40(2) . ?
C41 C42 1.37(2) . ?
C42 C43 1.32(2) . ?
C42 N1 1.53(2) . ?
C43 C44 1.40(2) . ?
C45 C50 1.34(2) . ?
C45 C46 1.38(2) . ?
C45 N2 1.46(2) . ?
C46 C47 1.40(2) . ?
C47 C48 1.39(2) . ?
C47 C51 1.44(2) . ?
C48 C49 1.37(3) . ?
C49 C50 1.39(2) . ?
C49 C52 1.56(2) . ?
C51 O87 1.267(16) . ?
C51 O86 1.278(18) . ?
C52 O60 1.224(19) . ?
C52 O59 1.315(18) . ?
C53 O20 1.247(18) . ?
C53 O21 1.293(19) . ?
C53 C55 1.46(2) . ?
C54 C59 1.37(2) . ?
C54 C55 1.39(2) . ?
C55 C56 1.37(2) . ?
C56 C57 1.32(2) . ?
C57 C58 1.42(2) . ?
C57 N3 1.49(2) . ?
C58 C59 1.41(2) . ?
C59 C60 1.53(2) . ?
C60 O78 1.235(18) . ?
C60 O79 1.26(2) . ?
C61 C62 1.34(2) . ?
C61 C66 1.38(2) . ?
C61 N4 1.492(19) . ?
C62 C63 1.40(2) . ?
C63 C64 1.42(2) . ?
C63 C68 1.49(2) . ?
C64 C65 1.34(2) . ?
C65 C66 1.38(2) . ?
C65 C67 1.49(2) . ?
C67 O96 1.225(17) . ?
C67 O95 1.290(16) . ?
C68 O31 1.275(18) . ?
C68 O32 1.306(19) . ?
C69 O71 1.242(19) . ?
C69 O72 1.293(18) . ?
C69 C73 1.51(2) . ?
C70 O39 1.24(2) . ?
C70 O37 1.275(19) . ?
C70 C75 1.50(2) . ?
C71 O53 1.241(17) . ?
C71 O54 1.286(16) . ?
C71 C79 1.479(19) . ?
C72 O94 1.232(16) . ?
C72 O93 1.270(17) . ?
C72 C81 1.506(18) . ?
C73 C78 1.373(19) . ?
C73 C74 1.40(2) . ?
C74 C75 1.36(2) . ?
C75 C76 1.377(19) . ?
C76 C77 1.391(19) . ?
C77 C78 1.40(2) . ?
C77 N5 1.458(17) . ?
C79 C80 1.397(19) . ?
C79 C84 1.402(18) . ?
C80 C81 1.368(18) . ?
C81 C82 1.390(19) . ?
C82 C83 1.400(19) . ?
C83 C84 1.387(18) . ?
C83 N6 1.438(17) . ?
C85 C86 1.3900 . ?
C85 C90 1.3900 . ?
C85 P1 1.743(15) . ?
C86 C87 1.3900 . ?
C87 C88 1.3900 . ?
C88 C89 1.3900 . ?
C89 C90 1.3900 . ?
C91 C92 1.3900 . ?
C91 C96 1.3900 . ?
C91 P2 1.699(15) . ?
C92 C93 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C97 C98 1.3900 . ?
C97 C102 1.3900 . ?
C97 P4 1.723(14) . ?
C98 C99 1.3900 . ?
C99 C100 1.3900 . ?
C100 C101 1.3900 . ?
C100 C103 1.534(16) . ?
C101 C102 1.3900 . ?
C103 C104 1.3900 . ?
C103 C108 1.3900 . ?
C104 C105 1.3900 . ?
C105 C106 1.3900 . ?
C106 C107 1.3900 . ?
C107 C108 1.3900 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C109 P3 1.855(19) . ?
C110 C111 1.3900 . ?
C111 C112 1.3900 . ?
C112 C113 1.3900 . ?
C113 C114 1.3900 . ?
N1S C1S 1.45(2) . ?
N1S C3S 1.47(2) . ?
N1S C4S 1.475(19) . ?
N1S C2S 1.479(17) . ?
N3S C9S 1.44(2) . ?
N3S C10S 1.46(2) . ?
N3S C11S 1.47(2) . ?
N3S C12S 1.50(2) . ?
N2S C5S 1.46(3) . ?
N2S C7S 1.47(2) . ?
N2S C8S 1.49(2) . ?
N2S C6S 1.50(3) . ?
N1 N2 1.201(16) . ?
N3 N4 1.176(16) . ?
N5 N6 1.217(15) . ?
O1 P1 1.530(11) . ?
O1 V1 2.203(10) . ?
O1 V6 2.217(10) . ?
O2 P1 1.517(10) . ?
O2 V3 2.242(11) . ?
O2 V2 2.251(9) . ?
O3 P1 1.545(10) . ?
O3 V5 2.218(10) . ?
O3 V4 2.232(11) . ?
O4 V1 1.600(11) . ?
O5 V1 1.968(10) . ?
O5 V2 1.971(12) . ?
O6 V1 1.982(12) . ?
O6 V2 1.988(10) . ?
O7 V2 1.587(9) . ?
O8 V3 1.964(10) . ?
O8 V2 2.010(10) . ?
O9 V3 1.602(12) . ?
O10 V4 1.966(10) . ?
O10 V3 1.982(10) . ?
O11 V4 1.955(10) . ?
O11 V3 1.977(10) . ?
O12 V4 1.621(13) . ?
O13 V5 1.987(14) . ?
O13 V4 1.991(12) . ?
O14 V4 2.040(13) . ?
O15 V5 2.056(13) . ?
O16 V5 1.618(11) . ?
O17 V6 1.960(12) . ?
O17 V5 1.977(13) . ?
O18 V5 1.950(12) . ?
O18 V6 1.968(12) . ?
O19 V6 1.592(10) . ?
O20 V6 2.045(14) . ?
O21 V1 2.052(14) . ?
O22 V6 1.982(11) . ?
O22 V1 2.004(11) . ?
O23 P2 1.532(10) . ?
O23 V11 2.220(9) . ?
O23 V10 2.262(10) . ?
O24 P2 1.528(10) . ?
O24 V7 2.219(10) . ?
O24 V12 2.243(10) . ?
O25 P2 1.502(10) . ?
O25 V9 2.219(11) . ?
O25 V8 2.244(10) . ?
O26 V7 1.590(10) . ?
O27 V7 1.962(13) . ?
O27 V8 1.965(11) . ?
O28 V8 1.966(11) . ?
O28 V7 1.988(10) . ?
O29 V8 1.591(10) . ?
O30 V9 1.986(10) . ?
O30 V8 2.009(11) . ?
O31 V8 2.025(11) . ?
O32 V9 2.002(12) . ?
O33 V9 1.616(11) . ?
O34 V9 1.968(10) . ?
O34 V10 1.979(11) . ?
O35 V9 1.978(10) . ?
O35 V10 1.979(10) . ?
O36 V10 1.598(12) . ?
O37 V10 2.037(10) . ?
O38 V10 1.979(11) . ?
O38 V11 2.011(11) . ?
O39 V11 2.027(11) . ?
O40 V11 1.624(11) . ?
O41 V12 1.958(10) . ?
O41 V11 1.984(11) . ?
O42 V11 1.950(10) . ?
O42 V12 1.982(11) . ?
O43 V12 1.579(11) . ?
O44 V12 1.991(10) . ?
O44 V7 2.004(10) . ?
O45 P3 1.533(10) . ?
O45 V13 2.214(9) . ?
O45 V18 2.256(11) . ?
O46 P3 1.537(10) . ?
O46 V17 2.210(12) . ?
O46 V16 2.246(10) . ?
O47 P3 1.506(11) . ?
O47 V15 2.204(10) . ?
O47 V14 2.247(9) . ?
O48 V13 1.589(9) . ?
O49 V14 1.958(11) . ?
O49 V13 1.987(10) . ?
O50 V13 1.961(10) . ?
O50 V14 1.980(9) . ?
O51 V14 1.613(10) . ?
O52 V15 2.007(10) . ?
O52 V14 2.023(12) . ?
O53 V14 2.033(10) . ?
O54 V15 2.038(10) . ?
O55 V15 1.618(11) . ?
O56 V15 1.963(10) . ?
O56 V16 1.973(10) . ?
O57 V16 1.950(11) . ?
O57 V15 1.985(9) . ?
O58 V16 1.601(10) . ?
O59 V16 2.070(11) . ?
O60 V17 1.984(14) . ?
O61 V17 1.963(11) . ?
O61 V16 2.014(13) . ?
O62 V17 1.587(13) . ?
O63 V18 1.968(12) . ?
O63 V17 1.989(10) . ?
O64 V18 1.965(11) . ?
O64 V17 1.981(11) . ?
O65 V18 1.597(12) . ?
O66 V18 1.959(11) . ?
O66 V13 2.020(11) . ?
O67 P4 1.526(10) . ?
O67 V23 2.228(11) . ?
O67 V24 2.232(9) . ?
O68 P4 1.538(10) . ?
O68 V21 2.242(11) . ?
O68 V22 2.248(10) . ?
O69 P4 1.525(11) . ?
O69 V20 2.195(11) . ?
O69 V19 2.221(10) . ?
O70 V19 1.595(12) . ?
O71 V19 2.041(11) . ?
O72 V20 2.028(11) . ?
O73 V20 1.995(13) . ?
O73 V19 2.002(12) . ?
O74 V20 1.612(13) . ?
O75 V21 1.962(10) . ?
O75 V20 1.980(11) . ?
O76 V20 1.959(11) . ?
O76 V21 1.966(12) . ?
O77 V21 1.591(12) . ?
O78 V21 2.076(12) . ?
O79 V22 2.033(11) . ?
O80 V22 1.904(15) . ?
O80 V21 2.020(12) . ?
O81 V22 1.615(11) . ?
O82 V22 1.961(12) . ?
O82 V23 1.996(11) . ?
O83 V23 1.926(14) . ?
O83 V22 1.986(12) . ?
O84 V23 1.610(13) . ?
O85 V24 1.980(11) . ?
O85 V23 1.997(12) . ?
O86 V23 2.045(11) . ?
O87 V24 2.087(12) . ?
O88 V24 1.603(11) . ?
O89 V19 1.941(10) . ?
O89 V24 1.984(10) . ?
O90 V24 1.922(13) . ?
O90 V19 1.967(12) . ?
O91 V12 2.014(12) 3_666 ?
O92 V7 2.054(12) 3_666 ?
O93 V2 2.026(10) 3_666 ?
O94 V3 2.046(10) 3_666 ?
O95 V18 2.055(10) 3_666 ?
O96 V13 2.074(11) 3_666 ?
V1 V2 3.071(4) . ?
V3 V4 3.074(4) . ?
V5 V6 3.073(5) . ?
V7 V8 3.064(4) . ?
V9 V10 3.091(4) . ?
V11 V12 3.074(4) . ?
V13 V14 3.064(4) . ?
V15 V16 3.078(4) . ?
V17 V18 3.088(4) . ?
V19 V24 3.089(5) . ?
V20 V21 3.058(4) . ?
V22 V23 3.078(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
O14 C37 O15 127.0(16) . . ?
O14 C37 C40 114.8(18) . . ?
O15 C37 C40 117.5(17) . . ?
O92 C38 O91 124.6(19) . . ?
O92 C38 C44 119.6(18) . . ?
O91 C38 C44 115.8(17) . . ?
C44 C39 C40 120.8(15) . . ?
C41 C40 C39 118.2(16) . . ?
C41 C40 C37 123.8(18) . . ?
C39 C40 C37 118.0(15) . . ?
C42 C41 C40 118.1(18) . . ?
C43 C42 C41 124.4(18) . . ?
C43 C42 N1 125.6(18) . . ?
C41 C42 N1 110.0(19) . . ?
C42 C43 C44 120.3(17) . . ?
C39 C44 C43 118.3(17) . . ?
C39 C44 C38 118.1(16) . . ?
C43 C44 C38 123.6(17) . . ?
C50 C45 C46 119.4(17) . . ?
C50 C45 N2 116.1(19) . . ?
C46 C45 N2 124.5(17) . . ?
C45 C46 C47 121.6(17) . . ?
C48 C47 C46 117.9(18) . . ?
C48 C47 C51 120(2) . . ?
C46 C47 C51 121.8(19) . . ?
C49 C48 C47 119.4(18) . . ?
C48 C49 C50 121.7(19) . . ?
C48 C49 C52 123.5(19) . . ?
C50 C49 C52 115(2) . . ?
C45 C50 C49 120(2) . . ?
O87 C51 O86 121.0(19) . . ?
O87 C51 C47 119.0(17) . . ?
O86 C51 C47 119.9(16) . . ?
O60 C52 O59 130.4(15) . . ?
O60 C52 C49 121.2(17) . . ?
O59 C52 C49 108.4(17) . . ?
O20 C53 O21 125.9(18) . . ?
O20 C53 C55 117.2(16) . . ?
O21 C53 C55 116.8(16) . . ?
C59 C54 C55 122.1(16) . . ?
C56 C55 C54 117.0(17) . . ?
C56 C55 C53 122.9(16) . . ?
C54 C55 C53 120.0(15) . . ?
C57 C56 C55 121.5(16) . . ?
C56 C57 C58 124.1(15) . . ?
C56 C57 N3 117.2(16) . . ?
C58 C57 N3 118.6(16) . . ?
C59 C58 C57 114.5(16) . . ?
C54 C59 C58 120.4(15) . . ?
C54 C59 C60 118.3(15) . . ?
C58 C59 C60 121.3(17) . . ?
O78 C60 O79 126.1(19) . . ?
O78 C60 C59 116.2(18) . . ?
O79 C60 C59 117.5(16) . . ?
C62 C61 C66 122.2(15) . . ?
C62 C61 N4 114.2(14) . . ?
C66 C61 N4 123.5(16) . . ?
C61 C62 C63 118.8(15) . . ?
C62 C63 C64 118.4(16) . . ?
C62 C63 C68 120.3(16) . . ?
C64 C63 C68 121.2(16) . . ?
C65 C64 C63 121.5(15) . . ?
C64 C65 C66 118.9(14) . . ?
C64 C65 C67 119.6(15) . . ?
C66 C65 C67 121.5(16) . . ?
C65 C66 C61 120.1(16) . . ?
O96 C67 O95 126.8(14) . . ?
O96 C67 C65 118.5(13) . . ?
O95 C67 C65 114.7(15) . . ?
O31 C68 O32 123.0(16) . . ?
O31 C68 C63 117.3(16) . . ?
O32 C68 C63 119.7(15) . . ?
O71 C69 O72 125.9(17) . . ?
O71 C69 C73 120.0(14) . . ?
O72 C69 C73 114.1(17) . . ?
O39 C70 O37 127.3(15) . . ?
O39 C70 C75 117.8(15) . . ?
O37 C70 C75 114.9(17) . . ?
O53 C71 O54 125.7(14) . . ?
O53 C71 C79 116.8(13) . . ?
O54 C71 C79 117.3(14) . . ?
O94 C72 O93 127.3(13) . . ?
O94 C72 C81 117.7(15) . . ?
O93 C72 C81 115.0(14) . . ?
C78 C73 C74 119.1(15) . . ?
C78 C73 C69 120.0(15) . . ?
C74 C73 C69 120.9(14) . . ?
C75 C74 C73 122.7(15) . . ?
C74 C75 C76 118.0(14) . . ?
C74 C75 C70 121.2(16) . . ?
C76 C75 C70 120.7(16) . . ?
C75 C76 C77 120.4(14) . . ?
C76 C77 C78 120.8(13) . . ?
C76 C77 N5 123.7(14) . . ?
C78 C77 N5 115.3(13) . . ?
C73 C78 C77 118.4(15) . . ?
C80 C79 C84 119.6(13) . . ?
C80 C79 C71 118.6(13) . . ?
C84 C79 C71 121.6(13) . . ?
C81 C80 C79 121.7(13) . . ?
C80 C81 C82 119.6(13) . . ?
C80 C81 C72 120.8(14) . . ?
C82 C81 C72 119.6(14) . . ?
C81 C82 C83 119.2(14) . . ?
C84 C83 C82 121.8(13) . . ?
C84 C83 N6 123.3(13) . . ?
C82 C83 N6 114.8(12) . . ?
C83 C84 C79 118.2(13) . . ?
C86 C85 C90 120.0 . . ?
C86 C85 P1 122.1(16) . . ?
C90 C85 P1 114.2(16) . . ?
C87 C86 C85 120.0 . . ?
C86 C87 C88 120.0 . . ?
C89 C88 C87 120.0 . . ?
C88 C89 C90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C92 C91 C96 120.0 . . ?
C92 C91 P2 114.0(17) . . ?
C96 C91 P2 122.1(17) . . ?
C93 C92 C91 120.0 . . ?
C94 C93 C92 120.0 . . ?
C93 C94 C95 120.0 . . ?
C96 C95 C94 120.0 . . ?
C95 C96 C91 120.0 . . ?
C98 C97 C102 120.0 . . ?
C98 C97 P4 125.0(13) . . ?
C102 C97 P4 106.2(14) . . ?
C97 C98 C99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 C103 122(3) . . ?
C101 C100 C103 118(3) . . ?
C102 C101 C100 120.0 . . ?
C101 C102 C97 120.0 . . ?
C104 C103 C108 120.0 . . ?
C104 C103 C100 124(4) . . ?
C108 C103 C100 115(4) . . ?
C103 C104 C105 120.0 . . ?
C106 C105 C104 120.0 . . ?
C105 C106 C107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C107 C108 C103 120.0 . . ?
C110 C109 C114 120.0 . . ?
C110 C109 P3 118(2) . . ?
C114 C109 P3 117(2) . . ?
C109 C110 C111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C111 C112 C113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C113 C114 C109 120.0 . . ?
C1S N1S C3S 111.3(16) . . ?
C1S N1S C4S 105.4(15) . . ?
C3S N1S C4S 111.6(15) . . ?
C1S N1S C2S 112.1(15) . . ?
C3S N1S C2S 107.2(13) . . ?
C4S N1S C2S 109.4(14) . . ?
C9S N3S C10S 116(2) . . ?
C9S N3S C11S 111(2) . . ?
C10S N3S C11S 108(2) . . ?
C9S N3S C12S 105.1(19) . . ?
C10S N3S C12S 107.9(19) . . ?
C11S N3S C12S 108.8(19) . . ?
C5S N2S C7S 107(2) . . ?
C5S N2S C8S 111.2(19) . . ?
C7S N2S C8S 112.7(17) . . ?
C5S N2S C6S 112(2) . . ?
C7S N2S C6S 105.7(19) . . ?
C8S N2S C6S 108.4(19) . . ?
N2 N1 C42 107.2(16) . . ?
N1 N2 C45 110.1(16) . . ?
N4 N3 C57 114.4(14) . . ?
N3 N4 C61 113.2(15) . . ?
N6 N5 C77 111.3(12) . . ?
N5 N6 C83 113.6(12) . . ?
P1 O1 V1 129.6(6) . . ?
P1 O1 V6 131.5(6) . . ?
V1 O1 V6 96.8(4) . . ?
P1 O2 V3 130.6(6) . . ?
P1 O2 V2 131.5(6) . . ?
V3 O2 V2 94.9(4) . . ?
P1 O3 V5 130.1(6) . . ?
P1 O3 V4 130.3(6) . . ?
V5 O3 V4 96.2(4) . . ?
C7 O5 V1 123.5(11) . . ?
C7 O5 V2 124.2(10) . . ?
V1 O5 V2 102.5(5) . . ?
C1 O6 V1 126.8(11) . . ?
C1 O6 V2 122.7(12) . . ?
V1 O6 V2 101.3(5) . . ?
C2 O8 V3 119.3(10) . . ?
C2 O8 V2 117.8(9) . . ?
V3 O8 V2 112.8(4) . . ?
C3 O10 V4 122.0(12) . . ?
C3 O10 V3 120.5(13) . . ?
V4 O10 V3 102.3(5) . . ?
C8 O11 V4 130.7(11) . . ?
C8 O11 V3 126.4(11) . . ?
V4 O11 V3 102.9(4) . . ?
C4 O13 V5 119.7(14) . . ?
C4 O13 V4 119.8(15) . . ?
V5 O13 V4 112.7(6) . . ?
C37 O14 V4 135.2(13) . . ?
C37 O15 V5 128.3(11) . . ?
C9 O17 V6 125.1(13) . . ?
C9 O17 V5 131.4(13) . . ?
V6 O17 V5 102.6(6) . . ?
C5 O18 V5 123.2(12) . . ?
C5 O18 V6 121.5(12) . . ?
V5 O18 V6 103.3(5) . . ?
C53 O20 V6 133.5(12) . . ?
C53 O21 V1 129.7(12) . . ?
C6 O22 V6 122.3(12) . . ?
C6 O22 V1 120.5(12) . . ?
V6 O22 V1 112.0(5) . . ?
P2 O23 V11 130.7(6) . . ?
P2 O23 V10 130.3(5) . . ?
V11 O23 V10 95.5(4) . . ?
P2 O24 V7 130.5(6) . . ?
P2 O24 V12 130.2(6) . . ?
V7 O24 V12 95.9(4) . . ?
P2 O25 V9 132.3(6) . . ?
P2 O25 V8 130.8(6) . . ?
V9 O25 V8 95.5(4) . . ?
C10 O27 V7 126.1(12) . . ?
C10 O27 V8 125.2(12) . . ?
V7 O27 V8 102.6(6) . . ?
C16 O28 V8 128.3(14) . . ?
C16 O28 V7 128.3(14) . . ?
V8 O28 V7 101.6(5) . . ?
C11 O30 V9 121.6(11) . . ?
C11 O30 V8 121.2(10) . . ?
V9 O30 V8 111.6(5) . . ?
C68 O31 V8 134.0(11) . . ?
C68 O32 V9 132.4(11) . . ?
C18 O34 V9 125.9(10) . . ?
C18 O34 V10 123.0(10) . . ?
V9 O34 V10 103.1(5) . . ?
C12 O35 V9 127.3(11) . . ?
C12 O35 V10 126.1(11) . . ?
V9 O35 V10 102.7(5) . . ?
C70 O37 V10 131.2(12) . . ?
C13 O38 V10 122.5(11) . . ?
C13 O38 V11 123.4(10) . . ?
V10 O38 V11 112.5(5) . . ?
C70 O39 V11 131.8(10) . . ?
C17 O41 V12 128.5(11) . . ?
C17 O41 V11 128.9(11) . . ?
V12 O41 V11 102.5(5) . . ?
C14 O42 V11 123.0(10) . . ?
C14 O42 V12 120.0(10) . . ?
V11 O42 V12 102.8(4) . . ?
C15 O44 V12 122.4(10) . . ?
C15 O44 V7 119.6(10) . . ?
V12 O44 V7 112.1(5) . . ?
P3 O45 V13 129.3(6) . . ?
P3 O45 V18 131.0(5) . . ?
V13 O45 V18 95.2(4) . . ?
P3 O46 V17 131.4(6) . . ?
P3 O46 V16 130.5(6) . . ?
V17 O46 V16 96.0(4) . . ?
P3 O47 V15 131.5(5) . . ?
P3 O47 V14 131.3(5) . . ?
V15 O47 V14 95.8(4) . . ?
C27 O49 V14 121.9(13) . . ?
C27 O49 V13 130.1(13) . . ?
V14 O49 V13 101.9(4) . . ?
C19 O50 V13 119.2(10) . . ?
C19 O50 V14 125.8(10) . . ?
V13 O50 V14 102.1(4) . . ?
C20 O52 V15 120.2(10) . . ?
C20 O52 V14 117.5(10) . . ?
V15 O52 V14 110.0(5) . . ?
C71 O53 V14 134.3(10) . . ?
C71 O54 V15 129.8(9) . . ?
C21 O56 V15 125.3(10) . . ?
C21 O56 V16 122.7(11) . . ?
V15 O56 V16 102.9(4) . . ?
C25 O57 V16 124.9(10) . . ?
C25 O57 V15 123.9(11) . . ?
V16 O57 V15 102.9(4) . . ?
C52 O59 V16 126.4(11) . . ?
C52 O60 V17 132.0(12) . . ?
C22 O61 V17 123.3(11) . . ?
C22 O61 V16 122.8(11) . . ?
V17 O61 V16 112.7(5) . . ?
C26 O63 V18 128.6(15) . . ?
C26 O63 V17 124.9(15) . . ?
V18 O63 V17 102.6(5) . . ?
C23 O64 V18 124.0(14) . . ?
C23 O64 V17 123.1(13) . . ?
V18 O64 V17 103.0(5) . . ?
C24 O66 V18 121.3(11) . . ?
C24 O66 V13 118.7(10) . . ?
V18 O66 V13 112.1(5) . . ?
P4 O67 V23 129.6(6) . . ?
P4 O67 V24 132.4(6) . . ?
V23 O67 V24 95.9(4) . . ?
P4 O68 V21 129.2(6) . . ?
P4 O68 V22 130.9(6) . . ?
V21 O68 V22 95.2(4) . . ?
P4 O69 V20 131.4(6) . . ?
P4 O69 V19 129.9(6) . . ?
V20 O69 V19 96.7(4) . . ?
C69 O71 V19 130.7(10) . . ?
C69 O72 V20 132.5(12) . . ?
C30 O73 V20 126.5(13) . . ?
C30 O73 V19 120.0(13) . . ?
V20 O73 V19 111.4(5) . . ?
C35 O75 V21 129.3(14) . . ?
C35 O75 V20 124.5(14) . . ?
V21 O75 V20 101.8(5) . . ?
C31 O76 V20 122.0(12) . . ?
C31 O76 V21 124.5(12) . . ?
V20 O76 V21 102.4(5) . . ?
C60 O78 V21 130.7(12) . . ?
C60 O79 V22 133.6(12) . . ?
C32 O80 V22 128.0(15) . . ?
C32 O80 V21 114.7(15) . . ?
V22 O80 V21 115.3(5) . . ?
C36 O82 V22 129.0(16) . . ?
C36 O82 V23 126.2(16) . . ?
V22 O82 V23 102.2(6) . . ?
C34 O83 V23 132.2(18) . . ?
C34 O83 V22 120.7(19) . . ?
V23 O83 V22 103.8(6) . . ?
C28 O85 V24 121.3(13) . . ?
C28 O85 V23 124.6(13) . . ?
V24 O85 V23 112.8(5) . . ?
C51 O86 V23 135.6(12) . . ?
C51 O87 V24 134.0(12) . . ?
C33 O89 V19 127.1(10) . . ?
C33 O89 V24 122.9(10) . . ?
V19 O89 V24 103.8(4) . . ?
C29 O90 V24 128.3(19) . . ?
C29 O90 V19 126.5(19) . . ?
V24 O90 V19 105.2(5) . . ?
C38 O91 V12 134.9(12) . 3_666 ?
C38 O92 V7 129.2(13) . 3_666 ?
C72 O93 V2 132.0(9) . 3_666 ?
C72 O94 V3 131.0(9) . 3_666 ?
C67 O95 V18 132.8(10) . 3_666 ?
C67 O96 V13 129.9(10) . 3_666 ?
O2 P1 O1 111.1(6) . . ?
O2 P1 O3 111.3(6) . . ?
O1 P1 O3 110.3(6) . . ?
O2 P1 C85 109.5(7) . . ?
O1 P1 C85 106.4(7) . . ?
O3 P1 C85 108.0(8) . . ?
O25 P2 O24 110.8(6) . . ?
O25 P2 O23 110.4(6) . . ?
O24 P2 O23 111.7(6) . . ?
O25 P2 C91 107.8(7) . . ?
O24 P2 C91 108.5(8) . . ?
O23 P2 C91 107.6(7) . . ?
O47 P3 O45 111.7(5) . . ?
O47 P3 O46 109.6(6) . . ?
O45 P3 O46 110.7(6) . . ?
O47 P3 C109 99.6(8) . . ?
O45 P3 C109 111.8(11) . . ?
O46 P3 C109 113.1(11) . . ?
O69 P4 O67 110.1(6) . . ?
O69 P4 O68 111.4(6) . . ?
O67 P4 O68 111.9(6) . . ?
O69 P4 C97 107.8(7) . . ?
O67 P4 C97 106.8(7) . . ?
O68 P4 C97 108.6(7) . . ?
O4 V1 O5 102.0(5) . . ?
O4 V1 O6 100.9(6) . . ?
O5 V1 O6 78.1(5) . . ?
O4 V1 O22 97.3(5) . . ?
O5 V1 O22 160.6(5) . . ?
O6 V1 O22 95.8(5) . . ?
O4 V1 O21 95.4(6) . . ?
O5 V1 O21 87.7(5) . . ?
O6 V1 O21 160.2(5) . . ?
O22 V1 O21 93.2(5) . . ?
O4 V1 O1 168.6(5) . . ?
O5 V1 O1 88.2(4) . . ?
O6 V1 O1 86.0(4) . . ?
O22 V1 O1 72.9(4) . . ?
O21 V1 O1 79.8(4) . . ?
O4 V1 V2 106.9(4) . . ?
O5 V1 V2 38.8(3) . . ?
O6 V1 V2 39.4(3) . . ?
O22 V1 V2 131.5(4) . . ?
O21 V1 V2 124.5(3) . . ?
O1 V1 V2 84.2(3) . . ?
O7 V2 O5 102.7(5) . . ?
O7 V2 O6 97.4(5) . . ?
O5 V2 O6 77.9(4) . . ?
O7 V2 O8 99.7(5) . . ?
O5 V2 O8 157.5(4) . . ?
O6 V2 O8 97.0(4) . . ?
O7 V2 O93 97.2(4) . 3_666 ?
O5 V2 O93 89.7(4) . 3_666 ?
O6 V2 O93 162.6(4) . 3_666 ?
O8 V2 O93 89.8(4) . 3_666 ?
O7 V2 O2 172.4(5) . . ?
O5 V2 O2 84.9(4) . . ?
O6 V2 O2 85.1(4) . . ?
O8 V2 O2 72.8(4) . . ?
O93 V2 O2 81.6(4) 3_666 . ?
O7 V2 V1 105.1(4) . . ?
O5 V2 V1 38.7(3) . . ?
O6 V2 V1 39.3(3) . . ?
O8 V2 V1 131.4(3) . . ?
O93 V2 V1 126.8(3) 3_666 . ?
O2 V2 V1 81.5(3) . . ?
O9 V3 O8 100.0(5) . . ?
O9 V3 O11 101.3(5) . . ?
O8 V3 O11 157.9(5) . . ?
O9 V3 O10 98.8(6) . . ?
O8 V3 O10 93.7(4) . . ?
O11 V3 O10 77.0(4) . . ?
O9 V3 O94 97.1(5) . 3_666 ?
O8 V3 O94 92.0(4) . 3_666 ?
O11 V3 O94 91.5(4) . 3_666 ?
O10 V3 O94 161.9(4) . 3_666 ?
O9 V3 O2 173.2(5) . . ?
O8 V3 O2 73.8(4) . . ?
O11 V3 O2 85.2(4) . . ?
O10 V3 O2 84.7(4) . . ?
O94 V3 O2 80.4(4) 3_666 . ?
O9 V3 V4 103.6(4) . . ?
O8 V3 V4 129.1(3) . . ?
O11 V3 V4 38.3(3) . . ?
O10 V3 V4 38.7(3) . . ?
O94 V3 V4 128.2(3) 3_666 . ?
O2 V3 V4 82.8(2) . . ?
O12 V4 O11 103.7(6) . . ?
O12 V4 O10 98.7(6) . . ?
O11 V4 O10 77.9(4) . . ?
O12 V4 O13 99.5(6) . . ?
O11 V4 O13 156.7(5) . . ?
O10 V4 O13 96.8(5) . . ?
O12 V4 O14 96.4(6) . . ?
O11 V4 O14 90.7(5) . . ?
O10 V4 O14 162.8(5) . . ?
O13 V4 O14 88.7(5) . . ?
O12 V4 O3 171.3(5) . . ?
O11 V4 O3 84.5(4) . . ?
O10 V4 O3 86.0(4) . . ?
O13 V4 O3 72.5(5) . . ?
O14 V4 O3 80.1(4) . . ?
O12 V4 V3 105.2(5) . . ?
O11 V4 V3 38.8(3) . . ?
O10 V4 V3 39.0(3) . . ?
O13 V4 V3 131.5(4) . . ?
O14 V4 V3 128.1(4) . . ?
O3 V4 V3 83.1(3) . . ?
O16 V5 O18 98.8(5) . . ?
O16 V5 O17 102.5(6) . . ?
O18 V5 O17 77.0(5) . . ?
O16 V5 O13 99.8(6) . . ?
O18 V5 O13 94.7(5) . . ?
O17 V5 O13 157.2(4) . . ?
O16 V5 O15 95.3(5) . . ?
O18 V5 O15 162.6(5) . . ?
O17 V5 O15 90.1(5) . . ?
O13 V5 O15 92.8(5) . . ?
O16 V5 O3 171.9(6) . . ?
O18 V5 O3 85.6(4) . . ?
O17 V5 O3 85.1(4) . . ?
O13 V5 O3 72.9(4) . . ?
O15 V5 O3 81.7(4) . . ?
O16 V5 V6 104.4(5) . . ?
O18 V5 V6 38.6(3) . . ?
O17 V5 V6 38.5(4) . . ?
O13 V5 V6 129.6(4) . . ?
O15 V5 V6 127.4(4) . . ?
O3 V5 V6 83.3(3) . . ?
O19 V6 O17 101.7(5) . . ?
O19 V6 O18 100.3(6) . . ?
O17 V6 O18 77.0(5) . . ?
O19 V6 O22 100.7(5) . . ?
O17 V6 O22 157.5(5) . . ?
O18 V6 O22 97.2(5) . . ?
O19 V6 O20 96.1(6) . . ?
O17 V6 O20 89.0(5) . . ?
O18 V6 O20 160.2(5) . . ?
O22 V6 O20 90.5(5) . . ?
O19 V6 O1 172.6(5) . . ?
O17 V6 O1 84.8(4) . . ?
O18 V6 O1 84.5(4) . . ?
O22 V6 O1 73.0(4) . . ?
O20 V6 O1 80.3(4) . . ?
O19 V6 V5 104.8(4) . . ?
O17 V6 V5 38.9(4) . . ?
O18 V6 V5 38.1(3) . . ?
O22 V6 V5 131.4(4) . . ?
O20 V6 V5 126.3(3) . . ?
O1 V6 V5 82.4(3) . . ?
O26 V7 O27 98.5(6) . . ?
O26 V7 O28 102.9(5) . . ?
O27 V7 O28 77.7(5) . . ?
O26 V7 O44 99.1(5) . . ?
O27 V7 O44 93.9(5) . . ?
O28 V7 O44 157.4(4) . . ?
O26 V7 O92 94.8(6) . 3_666 ?
O27 V7 O92 164.8(5) . 3_666 ?
O28 V7 O92 92.3(5) . 3_666 ?
O44 V7 O92 91.2(4) . 3_666 ?
O26 V7 O24 172.1(5) . . ?
O27 V7 O24 84.4(4) . . ?
O28 V7 O24 84.9(4) . . ?
O44 V7 O24 73.3(4) . . ?
O92 V7 O24 83.4(4) 3_666 . ?
O26 V7 V8 103.9(4) . . ?
O27 V7 V8 38.7(3) . . ?
O28 V7 V8 38.9(3) . . ?
O44 V7 V8 129.4(3) . . ?
O92 V7 V8 130.2(3) 3_666 . ?
O24 V7 V8 83.0(3) . . ?
O29 V8 O27 98.5(5) . . ?
O29 V8 O28 103.5(5) . . ?
O27 V8 O28 78.1(5) . . ?
O29 V8 O30 99.0(5) . . ?
O27 V8 O30 97.6(5) . . ?
O28 V8 O30 157.5(4) . . ?
O29 V8 O31 96.3(5) . . ?
O27 V8 O31 162.5(5) . . ?
O28 V8 O31 89.4(4) . . ?
O30 V8 O31 89.3(5) . . ?
O29 V8 O25 171.7(5) . . ?
O27 V8 O25 83.5(4) . . ?
O28 V8 O25 84.7(4) . . ?
O30 V8 O25 72.8(4) . . ?
O31 V8 O25 83.2(4) . . ?
O29 V8 V7 104.3(4) . . ?
O27 V8 V7 38.7(4) . . ?
O28 V8 V7 39.5(3) . . ?
O30 V8 V7 132.4(3) . . ?
O31 V8 V7 127.7(4) . . ?
O25 V8 V7 82.3(3) . . ?
O33 V9 O34 102.0(5) . . ?
O33 V9 O35 100.1(6) . . ?
O34 V9 O35 77.1(4) . . ?
O33 V9 O30 97.5(5) . . ?
O34 V9 O30 160.0(5) . . ?
O35 V9 O30 95.1(5) . . ?
O33 V9 O32 95.6(6) . . ?
O34 V9 O32 89.7(4) . . ?
O35 V9 O32 161.3(5) . . ?
O30 V9 O32 93.0(5) . . ?
O33 V9 O25 170.5(5) . . ?
O34 V9 O25 87.1(4) . . ?
O35 V9 O25 84.5(4) . . ?
O30 V9 O25 73.7(4) . . ?
O32 V9 O25 81.6(4) . . ?
O33 V9 V10 106.4(4) . . ?
O34 V9 V10 38.6(3) . . ?
O35 V9 V10 38.7(3) . . ?
O30 V9 V10 130.2(3) . . ?
O32 V9 V10 126.3(3) . . ?
O25 V9 V10 82.3(3) . . ?
O36 V10 O34 104.7(6) . . ?
O36 V10 O38 97.0(6) . . ?
O34 V10 O38 158.1(5) . . ?
O36 V10 O35 100.3(6) . . ?
O34 V10 O35 76.8(4) . . ?
O38 V10 O35 96.7(4) . . ?
O36 V10 O37 95.2(5) . . ?
O34 V10 O37 90.0(4) . . ?
O38 V10 O37 90.8(4) . . ?
O35 V10 O37 161.8(5) . . ?
O36 V10 O23 169.1(5) . . ?
O34 V10 O23 85.5(4) . . ?
O38 V10 O23 73.1(4) . . ?
O35 V10 O23 85.9(4) . . ?
O37 V10 O23 80.4(4) . . ?
O36 V10 V9 108.2(4) . . ?
O34 V10 V9 38.3(3) . . ?
O38 V10 V9 130.8(3) . . ?
O35 V10 V9 38.6(3) . . ?
O37 V10 V9 126.5(3) . . ?
O23 V10 V9 82.2(2) . . ?
O40 V11 O42 99.7(5) . . ?
O40 V11 O41 101.1(5) . . ?
O42 V11 O41 77.4(4) . . ?
O40 V11 O38 99.4(5) . . ?
O42 V11 O38 94.4(4) . . ?
O41 V11 O38 159.0(4) . . ?
O40 V11 O39 97.1(5) . . ?
O42 V11 O39 161.2(4) . . ?
O41 V11 O39 91.3(4) . . ?
O38 V11 O39 91.0(5) . . ?
O40 V11 O23 172.5(5) . . ?
O42 V11 O23 83.5(4) . . ?
O41 V11 O23 86.2(4) . . ?
O38 V11 O23 73.5(4) . . ?
O39 V11 O23 80.9(4) . . ?
O40 V11 V12 103.6(5) . . ?
O42 V11 V12 38.9(3) . . ?
O41 V11 V12 38.5(3) . . ?
O38 V11 V12 130.5(3) . . ?
O39 V11 V12 128.1(3) . . ?
O23 V11 V12 83.2(3) . . ?
O43 V12 O41 102.4(5) . . ?
O43 V12 O42 97.9(5) . . ?
O41 V12 O42 77.3(4) . . ?
O43 V12 O44 98.8(5) . . ?
O41 V12 O44 158.4(4) . . ?
O42 V12 O44 95.9(4) . . ?
O43 V12 O91 97.9(6) . 3_666 ?
O41 V12 O91 92.6(5) . 3_666 ?
O42 V12 O91 162.8(5) . 3_666 ?
O44 V12 O91 88.4(5) . 3_666 ?
O43 V12 O24 171.8(5) . . ?
O41 V12 O24 85.8(4) . . ?
O42 V12 O24 83.3(4) . . ?
O44 V12 O24 73.0(4) . . ?
O91 V12 O24 82.1(4) 3_666 . ?
O43 V12 V11 103.1(4) . . ?
O41 V12 V11 39.1(3) . . ?
O42 V12 V11 38.2(3) . . ?
O44 V12 V11 131.0(3) . . ?
O91 V12 V11 130.2(4) 3_666 . ?
O24 V12 V11 82.8(3) . . ?
O48 V13 O50 101.3(5) . . ?
O48 V13 O49 102.4(5) . . ?
O50 V13 O49 77.9(4) . . ?
O48 V13 O66 97.8(5) . . ?
O50 V13 O66 93.5(4) . . ?
O49 V13 O66 159.2(4) . . ?
O48 V13 O96 94.2(5) . 3_666 ?
O50 V13 O96 162.9(4) . 3_666 ?
O49 V13 O96 91.8(4) . 3_666 ?
O66 V13 O96 91.6(4) . 3_666 ?
O48 V13 O45 170.4(5) . . ?
O50 V13 O45 84.3(4) . . ?
O49 V13 O45 86.3(4) . . ?
O66 V13 O45 73.9(4) . . ?
O96 V13 O45 81.4(4) 3_666 . ?
O48 V13 V14 105.1(4) . . ?
O50 V13 V14 39.2(3) . . ?
O49 V13 V14 38.7(3) . . ?
O66 V13 V14 130.1(3) . . ?
O96 V13 V14 129.2(3) 3_666 . ?
O45 V13 V14 84.2(3) . . ?
O51 V14 O49 102.2(5) . . ?
O51 V14 O50 99.9(5) . . ?
O49 V14 O50 78.1(4) . . ?
O51 V14 O52 99.2(5) . . ?
O49 V14 O52 158.5(4) . . ?
O50 V14 O52 99.2(4) . . ?
O51 V14 O53 96.3(5) . . ?
O49 V14 O53 88.6(5) . . ?
O50 V14 O53 160.9(5) . . ?
O52 V14 O53 88.0(4) . . ?
O51 V14 O47 173.0(5) . . ?
O49 V14 O47 84.8(4) . . ?
O50 V14 O47 82.1(4) . . ?
O52 V14 O47 73.7(4) . . ?
O53 V14 O47 83.1(4) . . ?
O51 V14 V13 104.1(4) . . ?
O49 V14 V13 39.4(3) . . ?
O50 V14 V13 38.7(3) . . ?
O52 V14 V13 134.5(3) . . ?
O53 V14 V13 126.7(4) . . ?
O47 V14 V13 81.7(3) . . ?
O55 V15 O56 100.1(5) . . ?
O55 V15 O57 100.9(5) . . ?
O56 V15 O57 76.7(4) . . ?
O55 V15 O52 96.8(5) . . ?
O56 V15 O52 94.9(4) . . ?
O57 V15 O52 161.4(5) . . ?
O55 V15 O54 94.8(5) . . ?
O56 V15 O54 162.7(5) . . ?
O57 V15 O54 91.9(4) . . ?
O52 V15 O54 92.0(4) . . ?
O55 V15 O47 171.1(4) . . ?
O56 V15 O47 84.2(4) . . ?
O57 V15 O47 87.6(4) . . ?
O52 V15 O47 75.0(4) . . ?
O54 V15 O47 82.2(4) . . ?
O55 V15 V16 105.5(4) . . ?
O56 V15 V16 38.6(3) . . ?
O57 V15 V16 38.1(3) . . ?
O52 V15 V16 130.7(3) . . ?
O54 V15 V16 128.2(3) . . ?
O47 V15 V16 82.8(3) . . ?
O58 V16 O57 104.2(5) . . ?
O58 V16 O56 100.2(5) . . ?
O57 V16 O56 77.3(4) . . ?
O58 V16 O61 98.4(5) . . ?
O57 V16 O61 157.2(4) . . ?
O56 V16 O61 96.2(5) . . ?
O58 V16 O59 93.9(5) . . ?
O57 V16 O59 90.5(5) . . ?
O56 V16 O59 163.3(4) . . ?
O61 V16 O59 90.7(5) . . ?
O58 V16 O46 169.5(5) . . ?
O57 V16 O46 85.9(4) . . ?
O56 V16 O46 84.6(4) . . ?
O61 V16 O46 71.6(4) . . ?
O59 V16 O46 83.2(4) . . ?
O58 V16 V15 107.7(4) . . ?
O57 V16 V15 38.9(3) . . ?
O56 V16 V15 38.4(3) . . ?
O61 V16 V15 130.0(3) . . ?
O59 V16 V15 127.9(4) . . ?
O46 V16 V15 81.9(3) . . ?
O62 V17 O61 98.4(5) . . ?
O62 V17 O64 99.2(7) . . ?
O61 V17 O64 96.3(5) . . ?
O62 V17 O60 95.2(7) . . ?
O61 V17 O60 92.0(5) . . ?
O64 V17 O60 162.1(5) . . ?
O62 V17 O63 101.4(6) . . ?
O61 V17 O63 159.8(5) . . ?
O64 V17 O63 76.7(5) . . ?
O60 V17 O63 90.1(5) . . ?
O62 V17 O46 171.4(5) . . ?
O61 V17 O46 73.3(4) . . ?
O64 V17 O46 84.5(5) . . ?
O60 V17 O46 82.8(5) . . ?
O63 V17 O46 87.0(5) . . ?
O62 V17 V18 104.4(5) . . ?
O61 V17 V18 131.3(3) . . ?
O64 V17 V18 38.3(3) . . ?
O60 V17 V18 127.2(4) . . ?
O63 V17 V18 38.5(3) . . ?
O46 V17 V18 83.3(3) . . ?
O65 V18 O66 100.0(5) . . ?
O65 V18 O64 99.5(5) . . ?
O66 V18 O64 95.1(4) . . ?
O65 V18 O63 100.9(6) . . ?
O66 V18 O63 158.7(5) . . ?
O64 V18 O63 77.6(4) . . ?
O65 V18 O95 96.4(5) . 3_666 ?
O66 V18 O95 89.5(4) . 3_666 ?
O64 V18 O95 162.5(5) . 3_666 ?
O63 V18 O95 92.1(4) . 3_666 ?
O65 V18 O45 173.2(5) . . ?
O66 V18 O45 74.1(4) . . ?
O64 V18 O45 84.6(4) . . ?
O63 V18 O45 85.3(5) . . ?
O95 V18 O45 80.4(4) 3_666 . ?
O65 V18 V17 104.4(4) . . ?
O66 V18 V17 130.2(3) . . ?
O64 V18 V17 38.7(3) . . ?
O63 V18 V17 39.0(3) . . ?
O95 V18 V17 129.1(3) 3_666 . ?
O45 V18 V17 82.2(3) . . ?
O70 V19 O89 102.3(5) . . ?
O70 V19 O90 101.2(6) . . ?
O89 V19 O90 75.3(5) . . ?
O70 V19 O73 97.9(6) . . ?
O89 V19 O73 159.5(5) . . ?
O90 V19 O73 97.1(6) . . ?
O70 V19 O71 94.6(6) . . ?
O89 V19 O71 88.7(4) . . ?
O90 V19 O71 159.5(5) . . ?
O73 V19 O71 93.5(5) . . ?
O70 V19 O69 168.8(6) . . ?
O89 V19 O69 87.7(4) . . ?
O90 V19 O69 86.1(4) . . ?
O73 V19 O69 72.6(4) . . ?
O71 V19 O69 80.4(4) . . ?
O70 V19 V24 107.5(5) . . ?
O89 V19 V24 38.6(3) . . ?
O90 V19 V24 36.9(4) . . ?
O73 V19 V24 130.1(4) . . ?
O71 V19 V24 125.3(3) . . ?
O69 V19 V24 83.5(3) . . ?
O74 V20 O76 100.2(6) . . ?
O74 V20 O75 101.1(6) . . ?
O76 V20 O75 77.8(4) . . ?
O74 V20 O73 100.1(6) . . ?
O76 V20 O73 97.0(5) . . ?
O75 V20 O73 158.7(5) . . ?
O74 V20 O72 94.3(6) . . ?
O76 V20 O72 162.8(5) . . ?
O75 V20 O72 90.3(4) . . ?
O73 V20 O72 89.6(5) . . ?
O74 V20 O69 172.5(6) . . ?
O76 V20 O69 84.4(4) . . ?
O75 V20 O69 85.6(4) . . ?
O73 V20 O69 73.3(4) . . ?
O72 V20 O69 82.3(4) . . ?
O74 V20 V21 104.1(5) . . ?
O76 V20 V21 38.9(3) . . ?
O75 V20 V21 38.9(3) . . ?
O73 V20 V21 132.4(4) . . ?
O72 V20 V21 128.0(3) . . ?
O69 V20 V21 83.2(3) . . ?
O77 V21 O75 101.6(6) . . ?
O77 V21 O76 100.1(6) . . ?
O75 V21 O76 78.1(4) . . ?
O77 V21 O80 102.4(6) . . ?
O75 V21 O80 155.7(5) . . ?
O76 V21 O80 94.2(5) . . ?
O77 V21 O78 94.9(6) . . ?
O75 V21 O78 91.9(4) . . ?
O76 V21 O78 163.3(4) . . ?
O80 V21 O78 89.6(5) . . ?
O77 V21 O68 172.2(6) . . ?
O75 V21 O68 85.1(4) . . ?
O76 V21 O68 85.0(4) . . ?
O80 V21 O68 71.2(4) . . ?
O78 V21 O68 80.9(4) . . ?
O77 V21 V20 104.5(5) . . ?
O75 V21 V20 39.3(3) . . ?
O76 V21 V20 38.7(3) . . ?
O80 V21 V20 128.9(3) . . ?
O78 V21 V20 129.8(3) . . ?
O68 V21 V20 83.2(3) . . ?
O81 V22 O80 100.0(6) . . ?
O81 V22 O82 101.1(6) . . ?
O80 V22 O82 158.8(5) . . ?
O81 V22 O83 99.7(5) . . ?
O80 V22 O83 96.8(5) . . ?
O82 V22 O83 76.7(5) . . ?
O81 V22 O79 94.7(5) . . ?
O80 V22 O79 88.9(5) . . ?
O82 V22 O79 92.4(5) . . ?
O83 V22 O79 163.3(5) . . ?
O81 V22 O68 172.3(6) . . ?
O80 V22 O68 73.1(4) . . ?
O82 V22 O68 86.1(4) . . ?
O83 V22 O68 84.7(4) . . ?
O79 V22 O68 82.0(4) . . ?
O81 V22 V23 105.1(4) . . ?
O80 V22 V23 130.3(4) . . ?
O82 V22 V23 39.3(3) . . ?
O83 V22 V23 37.4(4) . . ?
O79 V22 V23 129.9(3) . . ?
O68 V22 V23 82.2(3) . . ?
O84 V23 O83 101.2(7) . . ?
O84 V23 O82 100.0(6) . . ?
O83 V23 O82 77.2(5) . . ?
O84 V23 O85 99.2(6) . . ?
O83 V23 O85 94.6(5) . . ?
O82 V23 O85 160.3(5) . . ?
O84 V23 O86 95.4(7) . . ?
O83 V23 O86 160.9(5) . . ?
O82 V23 O86 90.7(5) . . ?
O85 V23 O86 92.0(5) . . ?
O84 V23 O67 170.3(5) . . ?
O83 V23 O67 84.5(5) . . ?
O82 V23 O67 88.9(4) . . ?
O85 V23 O67 72.3(4) . . ?
O86 V23 O67 80.5(4) . . ?
O84 V23 V22 105.5(5) . . ?
O83 V23 V22 38.8(4) . . ?
O82 V23 V22 38.5(3) . . ?
O85 V23 V22 130.2(4) . . ?
O86 V23 V22 127.0(3) . . ?
O67 V23 V22 83.9(3) . . ?
O88 V24 O90 99.4(6) . . ?
O88 V24 O85 99.4(5) . . ?
O90 V24 O85 96.8(5) . . ?
O88 V24 O89 103.3(5) . . ?
O90 V24 O89 75.4(4) . . ?
O85 V24 O89 156.9(4) . . ?
O88 V24 O87 96.0(6) . . ?
O90 V24 O87 160.9(5) . . ?
O85 V24 O87 91.6(5) . . ?
O89 V24 O87 90.3(4) . . ?
O88 V24 O67 171.2(6) . . ?
O90 V24 O67 85.3(5) . . ?
O85 V24 O67 72.5(4) . . ?
O89 V24 O67 85.1(4) . . ?
O87 V24 O67 80.9(4) . . ?
O88 V24 V19 107.0(5) . . ?
O90 V24 V19 37.9(3) . . ?
O85 V24 V19 129.8(4) . . ?
O89 V24 V19 37.6(3) . . ?
O87 V24 V19 126.0(3) . . ?
O67 V24 V19 81.3(3) . . ?

_refine_diff_density_max         1.167
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.112




####################################################################### 
# 
# 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_gj2_sq
_database_code_depnum_ccdc_archive 'CCDC 2054449'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C309 H610 Cl N23 O245 P8 V56'
_chemical_formula_weight         11704.01

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

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

_cell_length_a                   39.096(7)
_cell_length_b                   26.059(5)
_cell_length_c                   29.242(5)
_cell_angle_alpha                90
_cell_angle_beta                 113.642(4)
_cell_angle_gamma                90
_cell_volume                     27292(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9358
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.28

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             12020
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.280
_exptl_absorpt_coefficient_mu    1.022
_shelx_estimated_absorpt_T_min   0.729
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6433
_exptl_absorpt_correction_T_max  0.7197
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS 3.0'
_diffrn_measurement_device_type  'Bruker PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            114135
_diffrn_reflns_av_unetI/netI     0.0933
_diffrn_reflns_av_R_equivalents  0.1296
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.234
_diffrn_reflns_theta_max         23.410
_diffrn_reflns_theta_full        23.410
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             20281
_reflns_number_gt                11176
_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, C, O, P atoms on the framework architecture were 
 anisotropically refined. Hydrogen atoms were modeled according
 to idealized positions. Most of the disordered solvent molecules and 
 counterions could not be modeled, and the SQUEEZE procedure of PLATON
 was used in the refinement.The missing hydrogen atoms, disordered 
 countercation atoms and solvent water molecules
 that cannot be located in the Fourier difference map 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)+(0.1450P)²+720.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20281
_refine_ls_number_parameters     1226
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.2048
_refine_ls_R_factor_gt           0.1330
_refine_ls_wR_factor_ref         0.3952
_refine_ls_wR_factor_gt          0.3307
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_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 -0.1122(5) 0.2769(7) 0.1224(6) 0.077(4) Uani 1 1 d . U . . .
C2 C -0.1305(4) 0.2297(6) 0.0928(6) 0.073(4) Uani 1 1 d . U . . .
C3 C -0.1612(4) 0.2058(6) 0.0925(6) 0.075(4) Uani 1 1 d . U . . .
H3 H -0.172629 0.218630 0.113292 0.091 Uiso 1 1 calc R U . . .
C4 C -0.1762(4) 0.1648(7) 0.0641(6) 0.078(4) Uani 1 1 d . U . . .
C5 C -0.1602(4) 0.1442(6) 0.0327(6) 0.071(4) Uani 1 1 d . U . . .
H5 H -0.170937 0.115166 0.012311 0.085 Uiso 1 1 calc R U . . .
C6 C -0.1280(4) 0.1677(5) 0.0323(5) 0.062(4) Uani 1 1 d . U . . .
C7 C -0.1134(4) 0.2114(5) 0.0610(5) 0.063(4) Uani 1 1 d . U . . .
H7 H -0.092460 0.228618 0.059390 0.075 Uiso 1 1 calc R U . . .
C8 C -0.2106(5) 0.1401(7) 0.0637(7) 0.080(5) Uani 1 1 d . U . . .
C9 C -0.2090(7) 0.000000 -0.0014(10) 0.100(8) Uani 1 2 d S TU P . .
H9A H -0.218223 0.000000 -0.037938 0.150 Uiso 1 2 calc R U P . .
H9B H -0.193793 -0.030706 0.011916 0.150 Uiso 0.5 1 calc R U P . .
H9C H -0.193793 0.030706 0.011916 0.150 Uiso 0.5 1 calc R U P . .
C10 C -0.3432(9) 0.000000 -0.0055(12) 0.128(11) Uani 1 2 d S TU P . .
H10A H -0.350519 0.000000 -0.041696 0.191 Uiso 1 2 calc R U P . .
H10B H -0.353188 0.030706 0.004155 0.191 Uiso 0.5 1 calc R U P . .
H10C H -0.353188 -0.030706 0.004155 0.191 Uiso 0.5 1 calc R U P . .
C11 C -0.3137(10) 0.1533(14) 0.0126(14) 0.218(15) Uani 1 1 d . U . . .
H11A H -0.323000 0.177833 0.030378 0.327 Uiso 1 1 calc R U . . .
H11B H -0.334591 0.140982 -0.017249 0.327 Uiso 1 1 calc R U . . .
H11C H -0.295314 0.170243 0.002801 0.327 Uiso 1 1 calc R U . . .
C12 C -0.1943(9) 0.1412(13) 0.2104(12) 0.182(12) Uani 1 1 d . U . . .
H12A H -0.184005 0.155287 0.187520 0.273 Uiso 1 1 d R U . . .
H12B H -0.176056 0.117745 0.233983 0.273 Uiso 1 1 d R U . . .
H12C H -0.199650 0.169207 0.228870 0.273 Uiso 1 1 d R U . . .
C13 C -0.3237(12) 0.0727(4) 0.1253(16) 0.268(17) Uani 1 1 d D U . . .
H13A H -0.333174 0.096500 0.096988 0.402 Uiso 1 1 calc R U . . .
H13B H -0.335249 0.080503 0.148652 0.402 Uiso 1 1 calc R U . . .
H13C H -0.329740 0.037428 0.113187 0.402 Uiso 1 1 calc R U . . .
C14 C -0.1881(14) 0.000000 0.2843(19) 0.162(17) Uani 1 2 d S TU P . .
H14 H -0.164658 0.000001 0.312077 0.194 Uiso 1 2 calc R U P . .
C15 C -0.2915(13) 0.000000 0.2617(17) 0.197(19) Uani 1 2 d S TU P . .
H15A H -0.272306 0.000000 0.295870 0.295 Uiso 1 2 calc R U P . .
H15B H -0.307128 -0.030706 0.256528 0.295 Uiso 0.5 1 calc R U P . .
H15C H -0.307128 0.030706 0.256528 0.295 Uiso 0.5 1 calc R U P . .
C16 C -0.1187(9) 0.2382(12) 0.2558(11) 0.178(12) Uani 1 1 d . U . . .
H16A H -0.141077 0.242592 0.262766 0.268 Uiso 1 1 d R U . . .
H16B H -0.102223 0.212746 0.278786 0.268 Uiso 1 1 d R U . . .
H16C H -0.125994 0.226547 0.221362 0.268 Uiso 1 1 d R U . . .
C17 C -0.0758(8) 0.4215(10) 0.2972(10) 0.165(8) Uani 1 1 d . U . . .
H17A H -0.074923 0.445551 0.271932 0.247 Uiso 1 1 d R U . . .
H17B H -0.055089 0.428762 0.329268 0.247 Uiso 1 1 d R U . . .
H17C H -0.099548 0.425527 0.300765 0.247 Uiso 1 1 d R U . . .
C18 C -0.0256(8) 0.3688(11) 0.4246(9) 0.156(8) Uani 1 1 d . U . . .
H18A H -0.018876 0.342876 0.451052 0.235 Uiso 1 1 d R U . . .
H18B H -0.051028 0.381149 0.417050 0.235 Uiso 1 1 d R U . . .
H18C H -0.008123 0.397652 0.435870 0.235 Uiso 1 1 d R U . . .
C19 C -0.0156(9) 0.2245(13) 0.3883(11) 0.144(10) Uani 1 1 d . U . . .
H19 H -0.013217 0.189517 0.398152 0.173 Uiso 1 1 calc R U . . .
C20 C 0.0404(6) 0.4256(9) 0.3609(9) 0.129(8) Uani 1 1 d . U . . .
H20A H 0.063290 0.429637 0.391214 0.194 Uiso 1 1 d R U . . .
H20B H 0.018692 0.433145 0.368590 0.194 Uiso 1 1 d R U . . .
H20C H 0.040883 0.449423 0.335258 0.194 Uiso 1 1 d R U . . .
C21 C 0.0870(7) 0.2461(11) 0.3810(10) 0.156(10) Uani 1 1 d . U . . .
H21A H 0.104089 0.240766 0.364439 0.234 Uiso 1 1 d R U . . .
H21B H 0.072805 0.214503 0.378957 0.234 Uiso 1 1 d R U . . .
H21C H 0.101324 0.254919 0.416102 0.234 Uiso 1 1 d R U . . .
C22 C 0.0905(8) 0.4273(4) 0.2684(10) 0.157(10) Uani 1 1 d D U . . .
H22A H 0.080013 0.461341 0.268825 0.235 Uiso 1 1 calc R U . . .
H22B H 0.097268 0.424624 0.239634 0.235 Uiso 1 1 calc R U . . .
H22C H 0.112827 0.422217 0.299233 0.235 Uiso 1 1 calc R U . . .
C23 C -0.0171(7) 0.4315(10) 0.2351(9) 0.144(9) Uani 1 1 d . U . . .
H23A H -0.034125 0.460415 0.221022 0.216 Uiso 1 1 d R U . . .
H23B H 0.006935 0.444357 0.259201 0.216 Uiso 1 1 d R U . . .
H23C H -0.027882 0.408040 0.251904 0.216 Uiso 1 1 d R U . . .
C24 C -0.0103(5) 0.2868(7) 0.1160(6) 0.092(5) Uani 1 1 d . U . . .
H24A H -0.024498 0.256363 0.117659 0.138 Uiso 1 1 d R U . . .
H24B H 0.015717 0.277173 0.124209 0.138 Uiso 1 1 d R U . . .
H24C H -0.021208 0.301194 0.082238 0.138 Uiso 1 1 d R U . . .
C25 C -0.1201(7) 0.4232(10) 0.1449(10) 0.152(9) Uani 1 1 d . U . . .
H25A H -0.119360 0.424212 0.111845 0.228 Uiso 1 1 d R U . . .
H25B H -0.112952 0.456796 0.161000 0.228 Uiso 1 1 d R U . . .
H25C H -0.145428 0.414679 0.141497 0.228 Uiso 1 1 d R U . . .
C26 C 0.0872(4) 0.2766(6) 0.2443(6) 0.070(4) Uani 1 1 d . U . . .
C27 C 0.1051(4) 0.2294(5) 0.2369(5) 0.056(3) Uani 1 1 d . U . . .
C28 C 0.1320(4) 0.2041(5) 0.2752(5) 0.056(3) Uani 1 1 d . U . . .
H28 H 0.137665 0.215213 0.308404 0.067 Uiso 1 1 calc R U . . .
C29 C 0.1514(3) 0.1630(5) 0.2680(4) 0.048(3) Uani 1 1 d . U . . .
C30 C 0.1425(4) 0.1446(5) 0.2213(5) 0.057(3) Uani 1 1 d . U . . .
H30 H 0.155602 0.115781 0.216433 0.069 Uiso 1 1 calc R U . . .
C31 C 0.1146(3) 0.1672(4) 0.1806(4) 0.045(3) Uani 1 1 d . U . . .
C32 C 0.0967(4) 0.2105(5) 0.1877(5) 0.054(3) Uani 1 1 d . U . . .
H32 H 0.078642 0.227621 0.159690 0.065 Uiso 1 1 calc R U . . .
C33 C 0.1038(3) 0.1464(5) 0.1297(4) 0.044(3) Uani 1 1 d . U . . .
C34 C 0.1810(4) 0.1383(5) 0.3131(5) 0.050(3) Uani 1 1 d . U . . .
C35 C -0.0031(4) 0.1290(6) 0.0885(5) 0.063(4) Uani 1 1 d . U . . .
H35A H -0.014629 0.158333 0.097740 0.095 Uiso 1 1 d R U . . .
H35B H 0.022165 0.123712 0.113959 0.095 Uiso 1 1 d R U . . .
H35C H -0.018116 0.098136 0.085917 0.095 Uiso 1 1 d R U . . .
C36 C 0.000000 0.2483(8) 0.000000 0.064(5) Uani 1 2 d S TU P . .
H36 H 0.000001 0.284793 -0.000003 0.077 Uiso 1 2 calc R U P . .
C37 C 0.1106(3) 0.1472(5) -0.0001(4) 0.048(3) Uani 1 1 d . U . . .
C38 C 0.0980(6) 0.000000 -0.0298(7) 0.070(6) Uani 1 2 d S TU P . .
H38A H 0.070882 0.000000 -0.048518 0.106 Uiso 1 2 calc R U P . .
H38B H 0.108688 -0.030706 -0.038355 0.106 Uiso 0.5 1 calc R U P . .
H38C H 0.108688 0.030706 -0.038355 0.106 Uiso 0.5 1 calc R U P . .
C39 C 0.0907(6) 0.000000 0.1453(8) 0.070(6) Uani 1 2 d S TU P . .
H39A H 0.063456 0.000000 0.133091 0.105 Uiso 1 2 calc R U P . .
H39B H 0.100765 0.030706 0.165671 0.105 Uiso 0.5 1 calc R U P . .
H39C H 0.100765 -0.030706 0.165671 0.105 Uiso 0.5 1 calc R U P . .
C40 C 0.1830(6) 0.000000 0.1095(8) 0.067(5) Uani 1 2 d S TU P . .
H40 H 0.209509 -0.000001 0.121429 0.081 Uiso 1 2 calc R U P . .
C41 C 0.1948(6) 0.000000 0.2543(7) 0.072(6) Uani 1 2 d S TU P . .
H41A H 0.168670 0.000000 0.250365 0.107 Uiso 1 2 calc R U P . .
H41B H 0.199622 -0.030706 0.238514 0.107 Uiso 0.5 1 calc R U P . .
H41C H 0.199623 0.030706 0.238514 0.107 Uiso 0.5 1 calc R U P . .
C42 C 0.3087(7) 0.000000 0.4215(10) 0.101(8) Uani 1 2 d S TU P . .
H42A H 0.323606 0.000000 0.401358 0.152 Uiso 1 2 calc R U P . .
H42B H 0.314590 -0.030706 0.442615 0.152 Uiso 0.5 1 calc R U P . .
H42C H 0.314590 0.030706 0.442615 0.152 Uiso 0.5 1 calc R U P . .
C43 C 0.2849(8) 0.1442(11) 0.4132(10) 0.161(10) Uani 1 1 d . U . . .
H43A H 0.278887 0.166064 0.383772 0.241 Uiso 1 1 d R U . . .
H43B H 0.308156 0.125597 0.419697 0.241 Uiso 1 1 d R U . . .
H43C H 0.287889 0.165514 0.442198 0.241 Uiso 1 1 d R U . . .
C44 C 0.2731(6) 0.0716(4) 0.5081(12) 0.186(9) Uani 1 1 d D U . . .
H44A H 0.277012 0.053615 0.539243 0.280 Uiso 1 1 d R U . . .
H44B H 0.295026 0.092712 0.512924 0.280 Uiso 1 1 d R U . . .
H44C H 0.269346 0.046478 0.481599 0.280 Uiso 1 1 d R U . . .
C45 C 0.1392(6) 0.1396(8) 0.4220(8) 0.117(7) Uani 1 1 d . U . . .
H45A H 0.146487 0.175485 0.430197 0.175 Uiso 1 1 d R U . . .
H45B H 0.123337 0.128718 0.439100 0.175 Uiso 1 1 d R U . . .
H45C H 0.125325 0.136028 0.385882 0.175 Uiso 1 1 d R U . . .
C46 C 0.1187(9) 0.000000 0.4785(11) 0.111(9) Uani 1 2 d S TU P . .
H46 H 0.092830 0.000001 0.471963 0.134 Uiso 1 2 calc R U P . .
C47 C 0.2262(8) 0.000000 0.5886(10) 0.106(9) Uani 1 2 d S TU P . .
H47A H 0.207303 0.000000 0.602701 0.159 Uiso 1 2 calc R U P . .
H47B H 0.241817 0.030706 0.599772 0.159 Uiso 0.5 1 calc R U P . .
H47C H 0.241817 -0.030706 0.599772 0.159 Uiso 0.5 1 calc R U P . .
O1 O 0.0309(2) 0.2274(3) 0.0177(3) 0.054(2) Uani 1 1 d . . . . .
O2 O -0.0018(2) 0.1392(3) 0.0417(3) 0.0448(19) Uani 1 1 d . . . . .
O3 O 0.0805(2) 0.1670(3) -0.0033(3) 0.053(2) Uani 1 1 d . . . . .
O4 O 0.0766(2) 0.1683(3) 0.0948(3) 0.052(2) Uani 1 1 d . . . . .
O5 O 0.0590(2) 0.0792(3) 0.0356(3) 0.047(2) Uani 1 1 d . . . . .
O6 O 0.1201(2) 0.1078(3) 0.1236(3) 0.055(2) Uani 1 1 d . . . . .
O7 O 0.1257(2) 0.1082(3) 0.0268(3) 0.054(2) Uani 1 1 d . . . . .
O8 O 0.1063(3) 0.000000 0.0212(4) 0.049(3) Uani 1 2 d S T P . .
O9 O 0.1674(2) 0.0429(3) 0.1024(3) 0.062(2) Uani 1 1 d . . . . .
O10 O 0.1012(3) 0.000000 0.1045(4) 0.048(3) Uani 1 2 d S T P . .
O11 O 0.2731(3) 0.0763(4) 0.3258(4) 0.078(3) Uani 1 1 d . . . . .
O12 O 0.2185(3) 0.000000 0.3058(4) 0.054(3) Uani 1 2 d S T P . .
O13 O 0.2699(3) 0.000000 0.3893(4) 0.074(4) Uani 1 2 d S T P . .
O14 O 0.2015(2) 0.1056(3) 0.3031(3) 0.059(2) Uani 1 1 d . . . . .
O15 O 0.2568(3) 0.1093(3) 0.4049(3) 0.067(3) Uani 1 1 d . . . . .
O16 O 0.2033(2) 0.0482(3) 0.3841(3) 0.054(2) Uani 1 1 d . . . . .
O17 O 0.1832(3) 0.1495(3) 0.3550(3) 0.063(2) Uani 1 1 d . . . . .
O18 O 0.2269(3) 0.1790(4) 0.4478(3) 0.084(3) Uani 1 1 d . . . . .
O19 O 0.1706(3) 0.1089(4) 0.4370(3) 0.071(3) Uani 1 1 d . . . . .
O20 O 0.2343(4) 0.0794(4) 0.4861(3) 0.092(3) Uani 1 1 d D U . . .
O21 O 0.1813(4) 0.000000 0.4412(4) 0.067(4) Uani 1 2 d S T P . .
O22 O 0.1350(3) 0.0435(5) 0.4826(4) 0.097(4) Uani 1 1 d . . . . .
O23 O 0.2085(4) 0.000000 0.5364(4) 0.077(4) Uani 1 2 d S T P . .
O24 O 0.1933(4) 0.1018(4) 0.5410(4) 0.098(4) Uani 1 1 d . . . . .
O25 O 0.0453(3) 0.3941(4) 0.1637(4) 0.088(3) Uani 1 1 d . . . . .
O26 O 0.0651(3) 0.2999(4) 0.2063(3) 0.072(3) Uani 1 1 d . . . . .
O27 O -0.0113(3) 0.3212(4) 0.1508(3) 0.071(3) Uani 1 1 d . . . . .
O28 O -0.0137(3) 0.4009(4) 0.1953(4) 0.091(4) Uani 1 1 d . . . . .
O29 O 0.0207(3) 0.3171(4) 0.2583(3) 0.074(3) Uani 1 1 d . . . . .
O30 O 0.0645(3) 0.3904(4) 0.2649(4) 0.088(3) Uani 1 1 d . . . . .
O31 O 0.0948(3) 0.2890(4) 0.2886(3) 0.074(3) Uani 1 1 d . . . . .
O32 O 0.1118(3) 0.3620(5) 0.3606(4) 0.099(4) Uani 1 1 d . . . . .
O33 O 0.0385(3) 0.3752(5) 0.3449(4) 0.104(4) Uani 1 1 d . . . . .
O34 O 0.0612(3) 0.2871(5) 0.3570(4) 0.099(4) Uani 1 1 d . . . . .
O35 O 0.0535(5) 0.3336(7) 0.4383(5) 0.160(7) Uani 1 1 d . . . . .
O36 O 0.0119(5) 0.2491(8) 0.3994(5) 0.149(6) Uani 1 1 d . . . . .
O37 O -0.0489(6) 0.2424(8) 0.3635(6) 0.158(6) Uani 1 1 d . . . . .
O38 O -0.0195(5) 0.3481(7) 0.3803(6) 0.158(7) Uani 1 1 d . U . . .
O39 O -0.0172(3) 0.2983(5) 0.3081(4) 0.095(4) Uani 1 1 d . . . . .
O40 O -0.0953(5) 0.3275(10) 0.3519(7) 0.205(10) Uani 1 1 d . . . . .
O41 O -0.0966(4) 0.2817(6) 0.2641(5) 0.118(5) Uani 1 1 d . . . . .
O42 O -0.0740(4) 0.3709(6) 0.2802(6) 0.128(4) Uani 1 1 d . U . . .
O43 O -0.1459(4) 0.3580(7) 0.2072(6) 0.142(6) Uani 1 1 d . . . . .
O44 O -0.1249(3) 0.2855(5) 0.1574(5) 0.098(4) Uani 1 1 d . . . . .
O45 O -0.0930(3) 0.3877(5) 0.1720(4) 0.090(3) Uani 1 1 d . U . . .
O46 O -0.0501(3) 0.3154(4) 0.2167(4) 0.083(3) Uani 1 1 d . . . . .
O47 O -0.0890(3) 0.3002(4) 0.1143(4) 0.080(3) Uani 1 1 d . . . . .
O48 O -0.0667(3) 0.3921(5) 0.0976(5) 0.111(4) Uani 1 1 d . . . . .
O49 O -0.2921(3) 0.0752(6) -0.0428(5) 0.117(5) Uani 1 1 d . . . . .
O50 O -0.2402(4) 0.000000 0.0129(6) 0.089(5) Uani 1 2 d S T P . .
O51 O -0.2271(3) 0.1081(5) 0.0290(4) 0.086(3) Uani 1 1 d . . . . .
O52 O -0.3022(4) 0.000000 0.0200(7) 0.109(6) Uani 1 2 d S T P . .
O53 O -0.2961(4) 0.1095(6) 0.0456(7) 0.134(5) Uani 1 1 d . . . . .
O54 O -0.2435(3) 0.0524(5) 0.0957(5) 0.098(4) Uani 1 1 d . . . . .
O55 O -0.2208(4) 0.1527(6) 0.0983(6) 0.119(5) Uani 1 1 d . . . . .
O56 O -0.2786(5) 0.1774(7) 0.1240(7) 0.158(7) Uani 1 1 d . . . . .
O57 O -0.2885(7) 0.0776(7) 0.1474(11) 0.194(8) Uani 1 1 d . U . . .
O58 O -0.2256(5) 0.1120(6) 0.1820(7) 0.143(6) Uani 1 1 d . . . . .
O59 O -0.2336(5) 0.000000 0.1754(9) 0.130(7) Uani 1 2 d S T P . .
O60 O -0.2631(8) 0.1020(9) 0.2455(9) 0.228(11) Uani 1 1 d . . . . .
O61 O -0.2736(9) 0.000000 0.2261(12) 0.194(13) Uani 1 2 d S T P . .
O62 O -0.2014(8) 0.0452(10) 0.2686(8) 0.213(10) Uani 1 1 d . . . . .
P1 P -0.01501(15) 0.29300(18) 0.25714(17) 0.0824(13) Uani 1 1 d D . . . .
C48 C -0.0141(4) 0.2275(4) 0.2411(5) 0.082(5) Uani 1 1 d DG U . . .
C49 C -0.0442(3) 0.1984(6) 0.2100(6) 0.151(9) Uani 1 1 d DG U . . .
H49 H -0.068689 0.212424 0.197506 0.181 Uiso 1 1 calc R U . . .
C50 C -0.0386(5) 0.1486(6) 0.1973(6) 0.175(11) Uani 1 1 d DG U . . .
H50 H -0.059195 0.128711 0.176080 0.210 Uiso 1 1 calc R U . . .
C51 C -0.0028(6) 0.1280(4) 0.2156(7) 0.155(10) Uani 1 1 d DG U . . .
H51 H 0.001065 0.094049 0.206909 0.186 Uiso 1 1 calc R U . . .
C52 C 0.0274(5) 0.1572(7) 0.2466(8) 0.27(2) Uani 1 1 d G U . . .
H52 H 0.051831 0.143098 0.259164 0.319 Uiso 1 1 calc DR U . . .
C53 C 0.0217(4) 0.2069(6) 0.2594(7) 0.242(17) Uani 1 1 d G U . . .
H53 H 0.042337 0.226811 0.280592 0.290 Uiso 1 1 calc R U . . .
P2 P 0.18447(14) 0.000000 0.39100(17) 0.0594(14) Uani 1 2 d DS T P . .
C54 C 0.14004(17) 0.000000 0.34112(19) 0.070(6) Uani 1 2 d DS TU P . .
C55 C 0.1210(2) 0.0439(7) 0.3197(3) 0.169(11) Uani 1 1 d D U . . .
H55 H 0.130849 0.077134 0.330885 0.203 Uiso 1 1 calc R U . . .
C56 C 0.0865(4) 0.0367(8) 0.2809(5) 0.223(16) Uani 1 1 d D U . . .
H56 H 0.075403 0.068927 0.268032 0.268 Uiso 1 1 calc DR U . . .
C57 C 0.0649(8) 0.000000 0.2568(9) 0.181(17) Uani 1 2 d DS TU P . .
H57 H 0.040861 0.000000 0.230162 0.217 Uiso 1 2 calc R U P . .
P3 P -0.2284(2) 0.000000 0.1262(3) 0.116(3) Uani 1 2 d DS T P . .
C58 C -0.1796(4) 0.000000 0.13810(16) 0.134(11) Uani 1 2 d DS TU P . .
C59 C -0.1595(5) 0.0448(8) 0.1430(2) 0.172(11) Uani 1 1 d D U . . .
H59 H -0.171505 0.077123 0.140095 0.207 Uiso 1 1 calc R U . . .
C60 C -0.1214(5) 0.0427(9) 0.1523(4) 0.180(12) Uani 1 1 d D U . . .
H60 H -0.108534 0.074326 0.155372 0.216 Uiso 1 1 calc R U . . .
C61 C -0.1022(10) 0.000000 0.1569(5) 0.188(18) Uani 1 2 d DS TU P . .
H61 H -0.076368 -0.000001 0.163178 0.226 Uiso 1 2 calc R U P . .
Cl1 Cl 0.0015(3) 0.000000 -0.0227(4) 0.076(3) Uani 0.5 2 d S T P . .
V1 V 0.04205(5) 0.14964(8) 0.02426(7) 0.0426(5) Uani 1 1 d . . . . .
V2 V 0.11106(5) 0.05757(8) 0.06772(7) 0.0455(5) Uani 1 1 d . . . . .
V3 V 0.24322(6) 0.05912(9) 0.34845(8) 0.0580(6) Uani 1 1 d . . . . .
V4 V 0.21545(8) 0.12279(9) 0.42490(8) 0.0696(8) Uani 1 1 d . . . . .
V6 V 0.03059(8) 0.36082(10) 0.19911(10) 0.0746(8) Uani 1 1 d . . . . .
V7 V -0.05566(8) 0.35933(11) 0.14927(11) 0.0828(9) Uani 1 1 d . . . . .
V5 V 0.18861(9) 0.06317(10) 0.49554(9) 0.0763(8) Uani 1 1 d . . . . .
V11 V 0.07260(9) 0.34198(12) 0.32024(11) 0.0921(10) Uani 1 1 d . . . . .
V12 V -0.27130(8) 0.05911(15) 0.01517(14) 0.1033(11) Uani 1 1 d . . . . .
V8 V -0.10534(10) 0.33784(16) 0.21518(14) 0.1150(13) Uani 1 1 d . . . . .
V9 V -0.06523(13) 0.3136(2) 0.32793(15) 0.1430(17) Uani 1 1 d . . . . .
V10 V 0.02658(12) 0.31765(18) 0.38205(13) 0.1244(15) Uani 1 1 d . . . . .
V13 V -0.26244(13) 0.12312(19) 0.1165(2) 0.1366(16) Uani 1 1 d . . . . .
V14 V -0.25071(19) 0.0639(2) 0.2124(3) 0.170(2) Uani 1 1 d . . . . .
N1S N 0.2146(5) 0.3152(7) 0.4062(7) 0.042(4) Uiso 0.5 1 d . . P . .
C1S C 0.1908(6) 0.2851(8) 0.3634(8) 0.039(5) Uiso 0.5 1 d . . P . .
H1S1 H 0.187113 0.251011 0.374920 0.059 Uiso 0.5 1 d R U P . .
H1S2 H 0.202452 0.281536 0.339532 0.059 Uiso 0.5 1 d R U P . .
H1S3 H 0.166598 0.302262 0.347249 0.059 Uiso 0.5 1 d R U P . .
C2S C 0.1990(8) 0.3111(12) 0.4447(10) 0.068(8) Uiso 0.5 1 d . . P . .
H2S1 H 0.171890 0.306086 0.428179 0.103 Uiso 0.5 1 d R U P . .
H2S2 H 0.204247 0.342435 0.464898 0.103 Uiso 0.5 1 d R U P . .
H2S3 H 0.210285 0.281620 0.466329 0.103 Uiso 0.5 1 d R U P . .
C3S C 0.2128(9) 0.3684(12) 0.3923(12) 0.078(9) Uiso 0.5 1 d . . P . .
H3S1 H 0.189806 0.385300 0.389887 0.118 Uiso 0.5 1 d R U P . .
H3S2 H 0.214201 0.368743 0.359556 0.118 Uiso 0.5 1 d R U P . .
H3S3 H 0.234423 0.386612 0.416528 0.118 Uiso 0.5 1 d R U P . .
C4S C 0.2540(6) 0.2978(9) 0.4284(9) 0.046(6) Uiso 0.5 1 d . . P . .
H4S1 H 0.268447 0.320022 0.456565 0.069 Uiso 0.5 1 d R U P . .
H4S2 H 0.264291 0.299772 0.402919 0.069 Uiso 0.5 1 d R U P . .
H4S3 H 0.255317 0.262291 0.440046 0.069 Uiso 0.5 1 d R U P . .
N2S N 0.7470(9) 0.3301(13) 0.1235(12) 0.100(9) Uiso 0.5 1 d . . P . .
C5S C 0.7076(11) 0.3227(16) 0.1112(15) 0.112(13) Uiso 0.5 1 d . . P . .
H5S1 H 0.702545 0.314389 0.140601 0.169 Uiso 0.5 1 d R U P . .
H5S2 H 0.699766 0.294035 0.087590 0.169 Uiso 0.5 1 d R U P . .
H5S3 H 0.693630 0.353631 0.095166 0.169 Uiso 0.5 1 d R U P . .
C6S C 0.7551(16) 0.377(2) 0.124(2) 0.17(2) Uiso 0.5 1 d . . P . .
H6S1 H 0.757561 0.393481 0.154792 0.260 Uiso 0.5 1 d R U P . .
H6S2 H 0.735615 0.393895 0.095356 0.260 Uiso 0.5 1 d R U P . .
H6S3 H 0.778894 0.378721 0.119978 0.260 Uiso 0.5 1 d R U P . .
C7S C 0.7595(19) 0.303(3) 0.089(3) 0.21(3) Uiso 0.5 1 d . . P . .
H7S1 H 0.757967 0.327885 0.063033 0.322 Uiso 0.5 1 d R U P . .
H7S2 H 0.742466 0.274644 0.074310 0.322 Uiso 0.5 1 d R U P . .
H7S3 H 0.785116 0.290430 0.105428 0.322 Uiso 0.5 1 d R U P . .
C8S C 0.7708(11) 0.2955(16) 0.1626(14) 0.109(12) Uiso 0.5 1 d . . P . .
H8S1 H 0.797187 0.303886 0.172182 0.163 Uiso 0.5 1 d R U P . .
H8S2 H 0.766555 0.259313 0.152654 0.163 Uiso 0.5 1 d R U P . .
H8S3 H 0.764003 0.301450 0.190975 0.163 Uiso 0.5 1 d R U P . .
N3S N 0.9757(9) 0.500000 0.0697(11) 0.059(8) Uiso 0.5 2 d S . P . .
C9S C 0.9859(11) 0.500000 0.1270(13) 0.058(10) Uiso 0.5 2 d S . P . .
H9S1 H 1.013132 0.500000 0.144984 0.087 Uiso 0.5 2 calc R U P . .
H9S2 H 0.975523 0.469294 0.135984 0.087 Uiso 0.25 1 calc R U P . .
H9S3 H 0.975523 0.530706 0.135984 0.087 Uiso 0.25 1 calc R U P . .
C10S C 0.9311(9) 0.500000 0.0436(13) 0.049(9) Uiso 0.5 2 d S . P . .
H10D H 0.920930 0.500000 0.069184 0.074 Uiso 0.5 2 calc R U P . .
H10E H 0.922557 0.469294 0.022704 0.074 Uiso 0.25 1 calc R U P . .
H10F H 0.922557 0.530706 0.022704 0.074 Uiso 0.25 1 calc R U P . .
C11S C 0.9903(9) 0.5450(13) 0.0570(12) 0.085(10) Uiso 0.5 1 d . . P . .
H11D H 1.017622 0.544484 0.072341 0.127 Uiso 0.5 1 d R U P . .
H11E H 0.981105 0.573993 0.070164 0.127 Uiso 0.5 1 d R U P . .
H11F H 0.981728 0.548522 0.020705 0.127 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O47 1.192(19) . ?
C1 O44 1.323(19) . ?
C1 C2 1.51(2) . ?
C2 C3 1.35(2) . ?
C2 C7 1.43(2) . ?
C3 C4 1.34(2) . ?
C4 C5 1.41(2) . ?
C4 C8 1.49(2) . ?
C5 C6 1.405(19) . ?
C6 C7 1.393(19) . ?
C6 C37 1.466(18) 2 ?
C8 O55 1.270(19) . ?
C8 O51 1.270(19) . ?
C9 O50 1.44(3) . ?
C10 O52 1.47(3) . ?
C11 O53 1.47(4) . ?
C12 O58 1.40(3) . ?
C13 O57 1.27(4) . ?
C14 O62 1.30(3) . ?
C14 O62 1.30(3) 6 ?
C15 O61 1.47(5) . ?
C16 O41 1.38(3) . ?
C17 O42 1.42(3) . ?
C18 O38 1.51(2) . ?
C19 O36 1.18(3) . ?
C19 O37 1.30(3) . ?
C20 O33 1.39(2) . ?
C21 O34 1.44(3) . ?
C22 O30 1.37(2) . ?
C23 O28 1.46(3) . ?
C24 O27 1.368(18) . ?
C25 O45 1.39(2) . ?
C26 O31 1.249(17) . ?
C26 O26 1.256(17) . ?
C26 C27 1.48(2) . ?
C27 C28 1.362(17) . ?
C27 C32 1.428(17) . ?
C28 C29 1.375(17) . ?
C29 C30 1.356(17) . ?
C29 C34 1.506(17) . ?
C30 C31 1.383(16) . ?
C31 C32 1.387(17) . ?
C31 C33 1.477(16) . ?
C33 O6 1.242(14) . ?
C33 O4 1.276(13) . ?
C34 O17 1.230(15) . ?
C34 O14 1.282(15) . ?
C35 O2 1.413(14) . ?
C36 O1 1.234(12) . ?
C36 O1 1.234(12) 2 ?
C37 O3 1.253(14) . ?
C37 O7 1.274(14) . ?
C38 O8 1.39(2) . ?
C39 O10 1.41(2) . ?
C40 O9 1.253(13) . ?
C40 O9 1.253(13) 6 ?
C41 O12 1.42(2) . ?
C42 O13 1.43(3) . ?
C43 O15 1.37(3) . ?
C44 O20 1.404(17) . ?
C45 O19 1.38(2) . ?
C46 O22 1.281(18) . ?
C46 O22 1.281(18) 6 ?
C47 O23 1.40(3) . ?
O1 V1 2.065(9) . ?
O2 V1 1.960(7) 2 ?
O2 V1 1.994(8) . ?
O3 V1 2.023(8) . ?
O4 V1 2.020(8) . ?
O5 V1 1.933(8) . ?
O5 V2 1.952(8) . ?
O6 V2 2.011(8) . ?
O7 V2 2.014(8) . ?
O8 V2 1.984(7) . ?
O8 V2 1.984(7) 6 ?
O9 V2 2.057(9) . ?
O10 V2 1.972(7) 6 ?
O10 V2 1.972(7) . ?
O11 V3 1.621(11) . ?
O12 V3 1.974(7) 6 ?
O12 V3 1.974(7) . ?
O13 V3 1.972(7) 6 ?
O13 V3 1.972(7) . ?
O14 V3 2.037(8) . ?
O15 V4 1.958(11) . ?
O15 V3 2.004(9) . ?
O16 P2 1.509(9) . ?
O16 V3 2.216(9) . ?
O16 V4 2.230(8) . ?
O17 V4 2.045(8) . ?
O18 V4 1.599(9) . ?
O19 V4 1.957(11) . ?
O19 V5 1.969(10) . ?
O20 V5 1.960(14) . ?
O20 V4 1.992(9) . ?
O21 P2 1.523(14) . ?
O21 V5 2.225(9) 6 ?
O21 V5 2.225(9) . ?
O22 V5 2.042(13) . ?
O23 V5 1.999(7) 6 ?
O23 V5 1.999(7) . ?
O24 V5 1.617(10) . ?
O25 V6 1.621(12) . ?
O26 V6 2.039(9) . ?
O27 V6 1.973(10) . ?
O27 V7 1.982(10) . ?
O28 V7 1.977(11) . ?
O28 V6 1.986(11) . ?
O29 P1 1.519(12) . ?
O29 V11 2.207(10) . ?
O29 V6 2.232(11) . ?
O30 V11 1.975(13) . ?
O30 V6 2.003(10) . ?
O31 V11 2.039(10) . ?
O32 V11 1.600(11) . ?
O33 V11 1.954(12) . ?
O33 V10 2.013(15) . ?
O34 V11 1.945(14) . ?
O34 V10 1.948(12) . ?
O35 V10 1.612(14) . ?
O36 V10 2.00(2) . ?
O37 V9 2.10(2) . ?
O38 V10 1.949(17) . ?
O38 V9 2.039(16) . ?
O39 P1 1.533(11) . ?
O39 V10 2.211(12) . ?
O39 V9 2.213(12) . ?
O40 V9 1.633(18) . ?
O41 V9 1.961(14) . ?
O41 V8 1.978(15) . ?
O42 V9 1.978(17) . ?
O42 V8 1.999(15) . ?
O43 V8 1.596(14) . ?
O44 V8 2.065(12) . ?
O45 V7 1.973(12) . ?
O45 V8 2.003(13) . ?
O46 P1 1.524(11) . ?
O46 V7 2.213(12) . ?
O46 V8 2.221(11) . ?
O47 V7 2.012(11) . ?
O48 V7 1.637(13) . ?
O49 V12 1.615(13) . ?
O50 V12 1.979(10) . ?
O50 V12 1.979(10) 6 ?
O51 V12 2.055(11) . ?
O52 V12 1.997(10) . ?
O52 V12 1.997(10) 6 ?
O53 V13 1.991(18) . ?
O53 V12 2.036(15) . ?
O54 P3 1.609(13) . ?
O54 V13 2.162(13) . ?
O54 V12 2.168(14) . ?
O55 V13 2.055(13) . ?
O56 V13 1.600(17) . ?
O57 V14 1.92(3) . ?
O57 V13 2.001(17) . ?
O58 V13 1.90(2) . ?
O58 V14 2.005(16) . ?
O59 P3 1.53(2) . ?
O59 V14 2.230(14) . ?
O59 V14 2.230(14) 6 ?
O60 V14 1.591(19) . ?
O61 V14 2.006(13) 6 ?
O61 V14 2.006(13) . ?
O62 V14 2.03(3) . ?
P1 C48 1.775(10) . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
P2 C54 1.764(7) . ?
C54 C55 1.372(15) . ?
C54 C55 1.372(15) 6 ?
C55 C56 1.384(15) . ?
C56 C57 1.284(16) . ?
C56 C56 1.91(4) 6 ?
P3 C58 1.795(15) . ?
C58 C59 1.384(16) . ?
C58 C59 1.384(16) 6 ?
C59 C60 1.405(16) . ?
C60 C61 1.319(17) . ?
V1 V1 3.014(4) 2 ?
V2 V2 3.000(4) 6 ?
V3 V3 3.081(4) 6 ?
V4 V5 3.086(4) . ?
V6 V7 3.091(4) . ?
V11 V10 3.085(6) . ?
V12 V12 3.081(8) 6 ?
V8 V9 3.095(6) . ?
V13 V14 3.069(8) . ?
N1S C3S 1.44(3) . ?
N1S C1S 1.45(3) . ?
N1S C2S 1.48(3) . ?
N1S C4S 1.48(3) . ?
N2S C6S 1.25(6) . ?
N2S C5S 1.45(5) . ?
N2S C7S 1.46(7) . ?
N2S C8S 1.46(5) . ?
C7S C8S 2.02(8) . ?
N3S C11S 1.42(4) . ?
N3S C11S 1.42(4) 6_565 ?
N3S C9S 1.56(5) . ?
N3S C10S 1.60(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
O47 C1 O44 128.3(16) . . ?
O47 C1 C2 121.7(16) . . ?
O44 C1 C2 109.9(15) . . ?
C3 C2 C7 119.2(15) . . ?
C3 C2 C1 126.8(15) . . ?
C7 C2 C1 113.9(14) . . ?
C4 C3 C2 122.9(16) . . ?
C3 C4 C5 120.7(16) . . ?
C3 C4 C8 121.4(16) . . ?
C5 C4 C8 117.9(15) . . ?
C6 C5 C4 118.2(15) . . ?
C7 C6 C5 120.3(13) . . ?
C7 C6 C37 120.0(13) . 2 ?
C5 C6 C37 119.7(13) . 2 ?
C6 C7 C2 118.5(14) . . ?
O55 C8 O51 125.9(17) . . ?
O55 C8 C4 117.0(16) . . ?
O51 C8 C4 117.1(15) . . ?
O62 C14 O62 131(5) . 6 ?
O36 C19 O37 124(3) . . ?
O31 C26 O26 125.9(14) . . ?
O31 C26 C27 116.0(13) . . ?
O26 C26 C27 118.1(13) . . ?
C28 C27 C32 116.9(12) . . ?
C28 C27 C26 122.7(12) . . ?
C32 C27 C26 120.3(12) . . ?
C27 C28 C29 122.8(12) . . ?
C30 C29 C28 119.7(12) . . ?
C30 C29 C34 121.8(12) . . ?
C28 C29 C34 118.4(11) . . ?
C29 C30 C31 120.7(13) . . ?
C30 C31 C32 119.4(11) . . ?
C30 C31 C33 121.2(11) . . ?
C32 C31 C33 119.4(11) . . ?
C31 C32 C27 120.2(12) . . ?
O6 C33 O4 123.9(11) . . ?
O6 C33 C31 119.1(10) . . ?
O4 C33 C31 116.9(11) . . ?
O17 C34 O14 125.9(12) . . ?
O17 C34 C29 119.5(12) . . ?
O14 C34 C29 114.6(11) . . ?
O1 C36 O1 127(2) . 2 ?
O3 C37 O7 124.3(11) . . ?
O3 C37 C6 117.7(11) . 2 ?
O7 C37 C6 117.8(12) . 2 ?
O9 C40 O9 127(2) . 6 ?
O22 C46 O22 124(3) . 6 ?
C36 O1 V1 127.4(11) . . ?
C35 O2 V1 130.7(7) . 2 ?
C35 O2 V1 129.9(7) . . ?
V1 O2 V1 99.3(3) 2 . ?
C37 O3 V1 134.7(8) . . ?
C33 O4 V1 135.3(8) . . ?
V1 O5 V2 125.2(4) . . ?
C33 O6 V2 135.3(7) . . ?
C37 O7 V2 135.8(8) . . ?
C38 O8 V2 130.7(3) . . ?
C38 O8 V2 130.7(3) . 6 ?
V2 O8 V2 98.2(5) . 6 ?
C40 O9 V2 127.1(11) . . ?
C39 O10 V2 130.5(2) . 6 ?
C39 O10 V2 130.5(2) . . ?
V2 O10 V2 99.1(5) 6 . ?
C41 O12 V3 128.1(3) . 6 ?
C41 O12 V3 128.1(3) . . ?
V3 O12 V3 102.6(5) 6 . ?
C42 O13 V3 124.2(6) . 6 ?
C42 O13 V3 124.2(6) . . ?
V3 O13 V3 102.8(5) 6 . ?
C34 O14 V3 131.1(8) . . ?
C43 O15 V4 121.8(13) . . ?
C43 O15 V3 120.5(14) . . ?
V4 O15 V3 112.7(4) . . ?
P2 O16 V3 130.0(5) . . ?
P2 O16 V4 131.6(5) . . ?
V3 O16 V4 95.8(3) . . ?
C34 O17 V4 133.1(9) . . ?
C45 O19 V4 125.7(11) . . ?
C45 O19 V5 126.0(11) . . ?
V4 O19 V5 103.6(5) . . ?
C44 O20 V5 141.5(13) . . ?
C44 O20 V4 115.9(14) . . ?
V5 O20 V4 102.6(6) . . ?
P2 O21 V5 130.7(4) . 6 ?
P2 O21 V5 130.7(4) . . ?
V5 O21 V5 95.4(5) 6 . ?
C46 O22 V5 132.4(17) . . ?
C47 O23 V5 123.7(4) . 6 ?
C47 O23 V5 123.7(4) . . ?
V5 O23 V5 110.9(6) 6 . ?
C26 O26 V6 131.2(10) . . ?
C24 O27 V6 127.7(10) . . ?
C24 O27 V7 126.7(9) . . ?
V6 O27 V7 102.8(4) . . ?
C23 O28 V7 121.8(13) . . ?
C23 O28 V6 126.8(12) . . ?
V7 O28 V6 102.5(5) . . ?
P1 O29 V11 132.4(6) . . ?
P1 O29 V6 129.6(6) . . ?
V11 O29 V6 95.6(5) . . ?
C22 O30 V11 121.1(12) . . ?
C22 O30 V6 121.8(14) . . ?
V11 O30 V6 111.5(5) . . ?
C26 O31 V11 132.7(10) . . ?
C20 O33 V11 126.4(14) . . ?
C20 O33 V10 121.1(13) . . ?
V11 O33 V10 102.1(5) . . ?
C21 O34 V11 122.9(14) . . ?
C21 O34 V10 125.1(13) . . ?
V11 O34 V10 104.8(6) . . ?
C19 O36 V10 138(2) . . ?
C19 O37 V9 129(2) . . ?
C18 O38 V10 125.9(14) . . ?
C18 O38 V9 114.0(15) . . ?
V10 O38 V9 111.3(7) . . ?
P1 O39 V10 130.4(8) . . ?
P1 O39 V9 130.9(7) . . ?
V10 O39 V9 96.2(4) . . ?
C16 O41 V9 128.4(16) . . ?
C16 O41 V8 124.4(16) . . ?
V9 O41 V8 103.6(7) . . ?
C17 O42 V9 118.2(15) . . ?
C17 O42 V8 129.5(15) . . ?
V9 O42 V8 102.2(7) . . ?
C1 O44 V8 127.8(11) . . ?
C25 O45 V7 123.8(14) . . ?
C25 O45 V8 117.9(14) . . ?
V7 O45 V8 111.5(6) . . ?
P1 O46 V7 128.8(7) . . ?
P1 O46 V8 133.0(7) . . ?
V7 O46 V8 95.7(4) . . ?
C1 O47 V7 132.7(11) . . ?
C9 O50 V12 127.8(4) . . ?
C9 O50 V12 127.8(4) . 6 ?
V12 O50 V12 102.2(7) . 6 ?
C8 O51 V12 132.9(11) . . ?
C10 O52 V12 122.1(8) . . ?
C10 O52 V12 122.1(8) . 6 ?
V12 O52 V12 101.0(7) . 6 ?
C11 O53 V13 118.9(18) . . ?
C11 O53 V12 113.2(18) . . ?
V13 O53 V12 109.8(7) . . ?
P3 O54 V13 131.1(8) . . ?
P3 O54 V12 125.7(8) . . ?
V13 O54 V12 99.1(5) . . ?
C8 O55 V13 130.0(13) . . ?
C13 O57 V14 137(2) . . ?
C13 O57 V13 118(3) . . ?
V14 O57 V13 103.1(12) . . ?
C12 O58 V13 130.2(18) . . ?
C12 O58 V14 123.0(19) . . ?
V13 O58 V14 103.6(9) . . ?
P3 O59 V14 129.4(6) . . ?
P3 O59 V14 129.4(6) . 6 ?
V14 O59 V14 96.7(8) . 6 ?
C15 O61 V14 121.3(8) . 6 ?
C15 O61 V14 121.3(8) . . ?
V14 O61 V14 112.3(11) 6 . ?
C14 O62 V14 129(3) . . ?
O29 P1 O46 113.1(7) . . ?
O29 P1 O39 110.5(7) . . ?
O46 P1 O39 109.7(7) . . ?
O29 P1 C48 106.7(7) . . ?
O46 P1 C48 105.7(7) . . ?
O39 P1 C48 111.0(7) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 P1 126.6(9) . . ?
C53 C48 P1 113.2(9) . . ?
C50 C49 C48 120.0 . . ?
C49 C50 C51 120.0 . . ?
C52 C51 C50 120.0 . . ?
C51 C52 C53 120.0 . . ?
C52 C53 C48 120.0 . . ?
O16 P2 O16 112.6(8) . 6 ?
O16 P2 O21 111.2(4) . . ?
O16 P2 O21 111.2(4) 6 . ?
O16 P2 C54 105.1(3) . . ?
O16 P2 C54 105.1(3) 6 . ?
O21 P2 C54 111.3(6) . . ?
C55 C54 C55 113.1(12) . 6 ?
C55 C54 P2 123.4(6) . . ?
C55 C54 P2 123.4(6) 6 . ?
C54 C55 C56 115.7(16) . . ?
C57 C56 C55 140(2) . . ?
C57 C56 C56 41.8(14) . 6 ?
C55 C56 C56 97.8(12) . 6 ?
C56 C57 C56 96(3) . 6 ?
O59 P3 O54 111.3(6) . 6 ?
O59 P3 O54 111.3(6) . . ?
O54 P3 O54 116.1(11) 6 . ?
O59 P3 C58 110.4(9) . . ?
O54 P3 C58 103.5(5) 6 . ?
O54 P3 C58 103.5(5) . . ?
C59 C58 C59 115(2) . 6 ?
C59 C58 P3 122.4(10) . . ?
C59 C58 P3 122.4(10) 6 . ?
C58 C59 C60 120.1(19) . . ?
C61 C60 C59 125(3) . . ?
C60 C61 C60 115(3) . 6 ?
O5 V1 O2 97.0(3) . 2 ?
O5 V1 O2 95.6(3) . . ?
O2 V1 O2 78.5(3) 2 . ?
O5 V1 O4 90.6(3) . . ?
O2 V1 O4 169.5(3) 2 . ?
O2 V1 O4 93.6(3) . . ?
O5 V1 O3 91.3(4) . . ?
O2 V1 O3 94.0(3) 2 . ?
O2 V1 O3 170.4(3) . . ?
O4 V1 O3 93.1(3) . . ?
O5 V1 O1 172.7(3) . . ?
O2 V1 O1 89.3(3) 2 . ?
O2 V1 O1 89.2(3) . . ?
O4 V1 O1 83.6(3) . . ?
O3 V1 O1 84.7(4) . . ?
O5 V1 V1 108.4(2) . 2 ?
O2 V1 V1 40.8(2) 2 2 ?
O2 V1 V1 39.9(2) . 2 ?
O4 V1 V1 129.6(3) . 2 ?
O3 V1 V1 131.1(2) . 2 ?
O1 V1 V1 78.8(2) . 2 ?
O5 V2 O10 95.1(4) . . ?
O5 V2 O8 95.5(4) . . ?
O10 V2 O8 79.3(4) . . ?
O5 V2 O6 90.7(3) . . ?
O10 V2 O6 93.5(4) . . ?
O8 V2 O6 170.9(4) . . ?
O5 V2 O7 90.8(3) . . ?
O10 V2 O7 170.9(4) . . ?
O8 V2 O7 93.3(4) . . ?
O6 V2 O7 93.2(4) . . ?
O5 V2 O9 173.9(4) . . ?
O10 V2 O9 89.7(4) . . ?
O8 V2 O9 89.2(4) . . ?
O6 V2 O9 85.1(4) . . ?
O7 V2 O9 84.9(4) . . ?
O5 V2 V2 106.8(2) . 6 ?
O10 V2 V2 40.5(2) . 6 ?
O8 V2 V2 40.9(2) . 6 ?
O6 V2 V2 130.6(2) . 6 ?
O7 V2 V2 131.0(2) . 6 ?
O9 V2 V2 79.3(3) . 6 ?
O11 V3 O13 99.8(6) . . ?
O11 V3 O12 102.0(5) . . ?
O13 V3 O12 77.2(3) . . ?
O11 V3 O15 99.3(5) . . ?
O13 V3 O15 96.4(4) . . ?
O12 V3 O15 158.6(5) . . ?
O11 V3 O14 95.1(4) . . ?
O13 V3 O14 161.8(4) . . ?
O12 V3 O14 89.5(4) . . ?
O15 V3 O14 91.5(4) . . ?
O11 V3 O16 170.9(5) . . ?
O13 V3 O16 85.2(5) . . ?
O12 V3 O16 86.5(4) . . ?
O15 V3 O16 72.5(4) . . ?
O14 V3 O16 81.5(3) . . ?
O11 V3 V3 106.0(4) . 6 ?
O13 V3 V3 38.6(2) . 6 ?
O12 V3 V3 38.7(2) . 6 ?
O15 V3 V3 130.8(3) . 6 ?
O14 V3 V3 126.5(2) . 6 ?
O16 V3 V3 82.6(2) . 6 ?
O18 V4 O19 102.4(6) . . ?
O18 V4 O15 99.4(5) . . ?
O19 V4 O15 158.1(4) . . ?
O18 V4 O20 101.7(4) . . ?
O19 V4 O20 76.6(5) . . ?
O15 V4 O20 96.6(5) . . ?
O18 V4 O17 93.7(4) . . ?
O19 V4 O17 90.3(4) . . ?
O15 V4 O17 90.8(4) . . ?
O20 V4 O17 161.5(4) . . ?
O18 V4 O16 170.7(5) . . ?
O19 V4 O16 85.5(4) . . ?
O15 V4 O16 73.0(3) . . ?
O20 V4 O16 84.8(3) . . ?
O17 V4 O16 81.2(3) . . ?
O18 V4 V5 107.1(4) . . ?
O19 V4 V5 38.3(3) . . ?
O15 V4 V5 130.8(3) . . ?
O20 V4 V5 38.3(4) . . ?
O17 V4 V5 126.9(3) . . ?
O16 V4 V5 82.1(2) . . ?
O25 V6 O27 103.2(5) . . ?
O25 V6 O28 102.0(5) . . ?
O27 V6 O28 77.3(4) . . ?
O25 V6 O30 98.0(5) . . ?
O27 V6 O30 158.4(5) . . ?
O28 V6 O30 94.5(4) . . ?
O25 V6 O26 95.3(5) . . ?
O27 V6 O26 89.5(4) . . ?
O28 V6 O26 160.2(5) . . ?
O30 V6 O26 92.6(4) . . ?
O25 V6 O29 169.7(5) . . ?
O27 V6 O29 86.3(4) . . ?
O28 V6 O29 83.9(5) . . ?
O30 V6 O29 72.9(5) . . ?
O26 V6 O29 80.5(4) . . ?
O25 V6 V7 107.7(4) . . ?
O27 V6 V7 38.7(3) . . ?
O28 V6 V7 38.6(3) . . ?
O30 V6 V7 129.4(4) . . ?
O26 V6 V7 126.1(3) . . ?
O29 V6 V7 82.2(3) . . ?
O48 V7 O45 99.0(6) . . ?
O48 V7 O28 100.5(6) . . ?
O45 V7 O28 95.1(5) . . ?
O48 V7 O27 100.8(6) . . ?
O45 V7 O27 159.7(5) . . ?
O28 V7 O27 77.3(4) . . ?
O48 V7 O47 93.0(6) . . ?
O45 V7 O47 92.5(5) . . ?
O28 V7 O47 163.2(5) . . ?
O27 V7 O47 90.6(4) . . ?
O48 V7 O46 171.1(6) . . ?
O45 V7 O46 73.5(5) . . ?
O28 V7 O46 85.3(5) . . ?
O27 V7 O46 87.0(4) . . ?
O47 V7 O46 82.5(4) . . ?
O48 V7 V6 105.3(5) . . ?
O45 V7 V6 130.6(3) . . ?
O28 V7 V6 38.9(3) . . ?
O27 V7 V6 38.5(3) . . ?
O47 V7 V6 127.7(3) . . ?
O46 V7 V6 83.5(3) . . ?
O24 V5 O20 99.9(6) . . ?
O24 V5 O19 102.7(5) . . ?
O20 V5 O19 77.0(4) . . ?
O24 V5 O23 97.6(5) . . ?
O20 V5 O23 95.9(6) . . ?
O19 V5 O23 159.3(5) . . ?
O24 V5 O22 94.5(6) . . ?
O20 V5 O22 162.7(4) . . ?
O19 V5 O22 90.5(5) . . ?
O23 V5 O22 91.6(6) . . ?
O24 V5 O21 170.6(5) . . ?
O20 V5 O21 85.6(5) . . ?
O19 V5 O21 85.9(4) . . ?
O23 V5 O21 74.0(4) . . ?
O22 V5 O21 81.5(5) . . ?
O24 V5 V4 106.3(4) . . ?
O20 V5 V4 39.1(3) . . ?
O19 V5 V4 38.0(3) . . ?
O23 V5 V4 131.2(5) . . ?
O22 V5 V4 127.0(4) . . ?
O21 V5 V4 82.9(3) . . ?
O32 V11 O34 101.3(6) . . ?
O32 V11 O33 100.1(6) . . ?
O34 V11 O33 77.3(5) . . ?
O32 V11 O30 100.7(6) . . ?
O34 V11 O30 157.8(5) . . ?
O33 V11 O30 96.4(5) . . ?
O32 V11 O31 95.7(5) . . ?
O34 V11 O31 89.3(5) . . ?
O33 V11 O31 160.9(5) . . ?
O30 V11 O31 91.0(4) . . ?
O32 V11 O29 173.7(6) . . ?
O34 V11 O29 84.2(5) . . ?
O33 V11 O29 84.0(4) . . ?
O30 V11 O29 74.0(4) . . ?
O31 V11 O29 81.2(4) . . ?
O32 V11 V10 104.3(5) . . ?
O34 V11 V10 37.6(3) . . ?
O33 V11 V10 39.7(4) . . ?
O30 V11 V10 132.2(4) . . ?
O31 V11 V10 125.5(3) . . ?
O29 V11 V10 82.0(3) . . ?
O49 V12 O50 103.0(7) . . ?
O49 V12 O52 102.1(8) . . ?
O50 V12 O52 78.4(5) . . ?
O49 V12 O53 99.5(7) . . ?
O50 V12 O53 157.3(7) . . ?
O52 V12 O53 93.4(6) . . ?
O49 V12 O51 94.3(6) . . ?
O50 V12 O51 90.6(5) . . ?
O52 V12 O51 161.9(6) . . ?
O53 V12 O51 91.3(5) . . ?
O49 V12 O54 169.5(7) . . ?
O50 V12 O54 85.8(6) . . ?
O52 V12 O54 85.1(7) . . ?
O53 V12 O54 72.3(6) . . ?
O51 V12 O54 79.7(5) . . ?
O49 V12 V12 105.0(6) . 6 ?
O50 V12 V12 38.9(3) . 6 ?
O52 V12 V12 39.5(4) . 6 ?
O53 V12 V12 130.2(5) . 6 ?
O51 V12 V12 128.4(3) . 6 ?
O54 V12 V12 85.4(3) . 6 ?
O43 V8 O41 102.8(8) . . ?
O43 V8 O42 101.0(7) . . ?
O41 V8 O42 76.6(6) . . ?
O43 V8 O45 99.8(8) . . ?
O41 V8 O45 157.2(6) . . ?
O42 V8 O45 96.3(6) . . ?
O43 V8 O44 94.5(6) . . ?
O41 V8 O44 90.2(6) . . ?
O42 V8 O44 161.5(6) . . ?
O45 V8 O44 91.0(5) . . ?
O43 V8 O46 172.1(8) . . ?
O41 V8 O46 84.7(5) . . ?
O42 V8 O46 82.8(5) . . ?
O45 V8 O46 72.8(5) . . ?
O44 V8 O46 83.1(4) . . ?
O43 V8 V9 105.8(6) . . ?
O41 V8 V9 38.0(4) . . ?
O42 V8 V9 38.6(5) . . ?
O45 V8 V9 131.1(4) . . ?
O44 V8 V9 126.9(4) . . ?
O46 V8 V9 81.5(3) . . ?
O40 V9 O41 102.7(8) . . ?
O40 V9 O42 100.6(11) . . ?
O41 V9 O42 77.5(7) . . ?
O40 V9 O38 98.4(8) . . ?
O41 V9 O38 158.1(7) . . ?
O42 V9 O38 92.7(8) . . ?
O40 V9 O37 96.4(11) . . ?
O41 V9 O37 92.7(7) . . ?
O42 V9 O37 161.8(7) . . ?
O38 V9 O37 90.9(8) . . ?
O40 V9 O39 170.2(7) . . ?
O41 V9 O39 87.0(5) . . ?
O42 V9 O39 82.9(6) . . ?
O38 V9 O39 72.2(6) . . ?
O37 V9 O39 81.3(6) . . ?
O40 V9 V8 105.6(7) . . ?
O41 V9 V8 38.4(5) . . ?
O42 V9 V8 39.1(5) . . ?
O38 V9 V8 128.8(6) . . ?
O37 V9 V8 129.2(5) . . ?
O39 V9 V8 83.0(3) . . ?
O35 V10 O34 102.8(7) . . ?
O35 V10 O38 98.0(8) . . ?
O34 V10 O38 158.4(6) . . ?
O35 V10 O36 96.1(8) . . ?
O34 V10 O36 92.6(7) . . ?
O38 V10 O36 90.8(8) . . ?
O35 V10 O33 99.3(8) . . ?
O34 V10 O33 75.9(5) . . ?
O38 V10 O33 95.4(7) . . ?
O36 V10 O33 162.4(5) . . ?
O35 V10 O39 171.6(7) . . ?
O34 V10 O39 85.5(4) . . ?
O38 V10 O39 73.9(5) . . ?
O36 V10 O39 81.7(6) . . ?
O33 V10 O39 84.2(5) . . ?
O35 V10 V11 104.5(7) . . ?
O34 V10 V11 37.6(4) . . ?
O38 V10 V11 130.6(6) . . ?
O36 V10 V11 128.8(5) . . ?
O33 V10 V11 38.3(3) . . ?
O39 V10 V11 83.0(3) . . ?
O56 V13 O58 100.2(9) . . ?
O56 V13 O53 99.7(9) . . ?
O58 V13 O53 159.9(7) . . ?
O56 V13 O57 99.3(7) . . ?
O58 V13 O57 76.8(10) . . ?
O53 V13 O57 97.0(10) . . ?
O56 V13 O55 95.9(7) . . ?
O58 V13 O55 87.7(6) . . ?
O53 V13 O55 93.3(6) . . ?
O57 V13 O55 160.0(9) . . ?
O56 V13 O54 172.2(8) . . ?
O58 V13 O54 87.0(6) . . ?
O53 V13 O54 73.3(6) . . ?
O57 V13 O54 85.1(6) . . ?
O55 V13 O54 81.4(5) . . ?
O56 V13 V14 104.0(7) . . ?
O58 V13 V14 39.4(5) . . ?
O53 V13 V14 131.0(5) . . ?
O57 V13 V14 37.5(9) . . ?
O55 V13 V14 125.6(5) . . ?
O54 V13 V14 83.5(4) . . ?
O60 V14 O57 100.7(12) . . ?
O60 V14 O58 101.7(10) . . ?
O57 V14 O58 76.4(8) . . ?
O60 V14 O61 97.3(9) . . ?
O57 V14 O61 97.1(12) . . ?
O58 V14 O61 160.8(8) . . ?
O60 V14 O62 94.6(12) . . ?
O57 V14 O62 162.4(7) . . ?
O58 V14 O62 92.0(9) . . ?
O61 V14 O62 89.6(12) . . ?
O60 V14 O59 169.9(10) . . ?
O57 V14 O59 85.4(8) . . ?
O58 V14 O59 87.5(6) . . ?
O61 V14 O59 73.8(6) . . ?
O62 V14 O59 80.8(9) . . ?
O60 V14 V13 105.8(9) . . ?
O57 V14 V13 39.4(5) . . ?
O58 V14 V13 37.0(6) . . ?
O61 V14 V13 133.2(10) . . ?
O62 V14 V13 127.4(6) . . ?
O59 V14 V13 84.1(5) . . ?
C3S N1S C1S 110(2) . . ?
C3S N1S C2S 107(2) . . ?
C1S N1S C2S 107.4(19) . . ?
C3S N1S C4S 110(2) . . ?
C1S N1S C4S 113.8(18) . . ?
C2S N1S C4S 108.5(18) . . ?
C6S N2S C5S 112(4) . . ?
C6S N2S C7S 108(5) . . ?
C5S N2S C7S 113(4) . . ?
C6S N2S C8S 121(4) . . ?
C5S N2S C8S 113(3) . . ?
C7S N2S C8S 88(4) . . ?
N2S C7S C8S 46(3) . . ?
N2S C8S C7S 46(2) . . ?
C11S N3S C11S 112(3) . 6_565 ?
C11S N3S C9S 109(2) . . ?
C11S N3S C9S 109(2) 6_565 . ?
C11S N3S C10S 111(2) . . ?
C11S N3S C10S 111(2) 6_565 . ?
C9S N3S C10S 106(3) . . ?

_refine_diff_density_max         1.421
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.142




####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2054448'
loop_
_audit_author_name
_audit_author_address
'Xikui Fang'
;Harbin Institute of Technology
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C156 H297 N11 O106 P4 S0 V24'
_chemical_formula_weight         5369.47

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'
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      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

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

_cell_length_a                   27.776(3)
_cell_length_b                   32.560(3)
_cell_length_c                   36.610(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.890(3)
_cell_angle_gamma                90
_cell_volume                     31844(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9837
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      22.83

_exptl_crystal_description       prism
_exptl_crystal_colour            greenish
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             11080
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.755
_shelx_estimated_absorpt_T_min   0.876
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7623
_exptl_absorpt_correction_T_max  0.8491
_exptl_absorpt_process_details   'Bruker SADABS, 2006/1'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'ImuS 3.0'
_diffrn_measurement_device_type  'ImuS 3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            496865
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         23.351
_diffrn_reflns_theta_full        23.351
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             46725
_reflns_number_gt                35545
_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, C, O, P atoms on the tetrahedral framework were 
 anisotropically refined. Hydrogen atoms were modeled according
 to idealized positions. Most of the disordered solvent molecules and 
 counterions could not be modeled, and the SQUEEZE procedure of PLATON
 was used in the refinement.The missing hydrogen atoms, disordered 
 countercation atoms and solvent water molecules
 that cannot be located in the Fourier difference map 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)+(0.1025P)²+67.5712P] 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         46725
_refine_ls_number_parameters     2271
_refine_ls_number_restraints     409
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0721
_refine_ls_wR_factor_ref         0.2115
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.068
_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 0.8692(6) 0.750000 0.1781(4) 0.132(6) Uani 1 2 d S T P . .
H1A H 0.832483 0.750000 0.170618 0.198 Uiso 1 2 calc R U P . .
H1B H 0.881509 0.774575 0.193184 0.198 Uiso 0.5 1 calc R U P . .
H1C H 0.881509 0.725425 0.193184 0.198 Uiso 0.5 1 calc R U P . .
C2 C 0.9728(5) 0.750000 0.0813(4) 0.127(5) Uani 1 2 d S T P . .
H2A H 1.002729 0.750000 0.102997 0.190 Uiso 1 2 calc R U P . .
H2B H 0.972776 0.774575 0.065865 0.190 Uiso 0.5 1 calc R U P . .
H2C H 0.972776 0.725425 0.065865 0.190 Uiso 0.5 1 calc R U P . .
C3 C 0.9476(4) 0.8605(4) 0.0758(4) 0.179(6) Uani 1 1 d . . . . .
H3A H 0.977546 0.850430 0.094655 0.268 Uiso 1 1 calc R U . . .
H3B H 0.942359 0.889508 0.080734 0.268 Uiso 1 1 calc R U . . .
H3C H 0.952185 0.857607 0.050302 0.268 Uiso 1 1 calc R U . . .
C4 C 0.8833(6) 0.8050(5) -0.0065(4) 0.217(7) Uani 1 1 d . U . . .
H4A H 0.909099 0.825415 0.004655 0.325 Uiso 1 1 calc R U . . .
H4B H 0.876613 0.805334 -0.034186 0.325 Uiso 1 1 calc R U . . .
H4C H 0.894910 0.777692 0.003204 0.325 Uiso 1 1 calc R U . . .
C5 C 0.7962(6) 0.750000 -0.0840(3) 0.130(5) Uani 1 2 d S T P . .
H5A H 0.832647 0.750000 -0.079502 0.194 Uiso 1 2 calc R U P . .
H5B H 0.782062 0.774575 -0.098415 0.194 Uiso 0.5 1 calc R U P . .
H5C H 0.782062 0.725425 -0.098415 0.194 Uiso 0.5 1 calc R U P . .
C6 C 0.7237(4) 0.8606(4) 0.0224(3) 0.145(4) Uani 1 1 d . U . . .
H6A H 0.723308 0.886875 0.009285 0.218 Uiso 1 1 calc R U . . .
H6B H 0.725667 0.865667 0.049172 0.218 Uiso 1 1 calc R U . . .
H6C H 0.692971 0.845349 0.010519 0.218 Uiso 1 1 calc R U . . .
C7 C 0.1818(4) 0.750000 -0.0240(3) 0.100(4) Uani 1 2 d S T P . .
H7A H 0.180535 0.750000 -0.050983 0.149 Uiso 1 2 calc R U P . .
H7B H 0.164925 0.774575 -0.018123 0.149 Uiso 0.5 1 calc R U P . .
H7C H 0.164924 0.725425 -0.018123 0.149 Uiso 0.5 1 calc R U P . .
C8 C 0.2107(4) 0.6337(4) -0.0203(4) 0.162(5) Uani 1 1 d . . . . .
H8A H 0.210406 0.618211 0.002556 0.243 Uiso 1 1 calc R U . . .
H8B H 0.213743 0.614641 -0.040280 0.243 Uiso 1 1 calc R U . . .
H8C H 0.179558 0.649364 -0.029080 0.243 Uiso 1 1 calc R U . . .
C9 C 0.2516(4) 0.6993(3) -0.0904(3) 0.135(4) Uani 1 1 d . . . . .
H9A H 0.227139 0.677134 -0.092343 0.202 Uiso 1 1 calc R U . . .
H9B H 0.251250 0.708563 -0.115970 0.202 Uiso 1 1 calc R U . . .
H9C H 0.243014 0.722248 -0.076128 0.202 Uiso 1 1 calc R U . . .
C10 C 0.3198(5) 0.750000 -0.1503(3) 0.099(4) Uani 1 2 d S T P . .
H10A H 0.283303 0.750000 -0.155054 0.148 Uiso 1 2 calc R U P . .
H10B H 0.330085 0.725425 -0.161699 0.148 Uiso 0.5 1 calc R U P . .
H10C H 0.330085 0.774575 -0.161699 0.148 Uiso 0.5 1 calc R U P . .
C11 C 0.3165(6) 0.750000 0.1019(3) 0.129(6) Uani 1 2 d S T P . .
H11A H 0.291981 0.750000 0.116699 0.193 Uiso 1 2 calc R U P . .
H11B H 0.337549 0.774575 0.108067 0.193 Uiso 0.5 1 calc R U P . .
H11C H 0.337549 0.725425 0.108067 0.193 Uiso 0.5 1 calc R U P . .
C12 C 0.4257(4) 0.6408(4) -0.0192(3) 0.148(4) Uani 1 1 d . . . . .
H12A H 0.452848 0.652513 -0.028151 0.222 Uiso 1 1 calc R U . . .
H12B H 0.420417 0.612068 -0.027343 0.222 Uiso 1 1 calc R U . . .
H12C H 0.434578 0.642081 0.008638 0.222 Uiso 1 1 calc R U . . .
C13 C 0.4710(3) 0.4528(2) 0.2537(3) 0.101(3) Uani 1 1 d . . . . .
H13A H 0.487238 0.426600 0.251550 0.152 Uiso 1 1 calc R U . . .
H13B H 0.440900 0.455817 0.232317 0.152 Uiso 1 1 calc R U . . .
H13C H 0.461535 0.453547 0.277591 0.152 Uiso 1 1 calc R U . . .
C14 C 0.5727(3) 0.49230(19) 0.3354(2) 0.0737(19) Uani 1 1 d . . . . .
H14A H 0.580830 0.487984 0.362900 0.111 Uiso 1 1 calc R U . . .
H14B H 0.603750 0.495327 0.327805 0.111 Uiso 1 1 calc R U . . .
H14C H 0.553864 0.468657 0.322253 0.111 Uiso 1 1 calc R U . . .
C15 C 0.6313(3) 0.5507(3) 0.4187(2) 0.109(3) Uani 1 1 d . . . . .
H15A H 0.624432 0.521095 0.416806 0.163 Uiso 1 1 calc R U . . .
H15B H 0.606612 0.564398 0.429185 0.163 Uiso 1 1 calc R U . . .
H15C H 0.664953 0.555453 0.435364 0.163 Uiso 1 1 calc R U . . .
C16 C 0.7080(3) 0.4901(2) 0.37263(19) 0.079(2) Uani 1 1 d . . . . .
H16A H 0.743961 0.487148 0.384869 0.118 Uiso 1 1 calc R U . . .
H16B H 0.695575 0.465324 0.357862 0.118 Uiso 1 1 calc R U . . .
H16C H 0.690239 0.493927 0.392088 0.118 Uiso 1 1 calc R U . . .
C17 C 0.7474(3) 0.44343(19) 0.2942(2) 0.078(2) Uani 1 1 d . . . . .
H17A H 0.759214 0.434350 0.272659 0.117 Uiso 1 1 calc R U . . .
H17B H 0.727449 0.421589 0.301341 0.117 Uiso 1 1 calc R U . . .
H17C H 0.776271 0.449647 0.315835 0.117 Uiso 1 1 calc R U . . .
C18 C 0.6117(3) 0.4276(2) 0.2758(2) 0.082(2) Uani 1 1 d . . . . .
H18A H 0.577918 0.416501 0.272145 0.122 Uiso 1 1 calc R U . . .
H18B H 0.626614 0.433391 0.302817 0.122 Uiso 1 1 calc R U . . .
H18C H 0.632369 0.407566 0.267057 0.122 Uiso 1 1 calc R U . . .
C19 C 0.4876(3) 0.6323(2) 0.2859(3) 0.110(3) Uani 1 1 d . . . . .
H19A H 0.467563 0.637448 0.303622 0.165 Uiso 1 1 calc R U . . .
H19B H 0.465420 0.629244 0.260105 0.165 Uiso 1 1 calc R U . . .
H19C H 0.510456 0.655375 0.286512 0.165 Uiso 1 1 calc R U . . .
C20 C 0.7466(3) 0.6277(2) 0.3170(2) 0.088(2) Uani 1 1 d . . . . .
H20A H 0.766163 0.622278 0.298983 0.131 Uiso 1 1 calc R U . . .
H20B H 0.768088 0.640289 0.340030 0.131 Uiso 1 1 calc R U . . .
H20C H 0.718914 0.646329 0.305434 0.131 Uiso 1 1 calc R U . . .
C21 C 0.5986(3) 0.5180(3) 0.1602(2) 0.114(3) Uani 1 1 d . U . . .
H21A H 0.619879 0.500096 0.149688 0.170 Uiso 1 1 calc R U . . .
H21B H 0.608772 0.546628 0.158890 0.170 Uiso 1 1 calc R U . . .
H21C H 0.563608 0.514641 0.145581 0.170 Uiso 1 1 calc R U . . .
P1 P 0.80354(9) 0.750000 0.06305(7) 0.0657(6) Uani 1 2 d DS TU P . .
C22 C 0.7557(2) 0.750000 0.08677(12) 0.102(4) Uani 1 2 d DS TU P . .
C23 C 0.7366(3) 0.7160(4) 0.09624(16) 0.188(5) Uani 1 1 d D U . . .
H23 H 0.748666 0.690504 0.089722 0.226 Uiso 1 1 calc R U . . .
C24 C 0.6983(4) 0.7153(5) 0.1160(3) 0.223(6) Uani 1 1 d D U . . .
H24 H 0.686754 0.689885 0.123116 0.267 Uiso 1 1 calc R U . . .
C25 C 0.6793(7) 0.750000 0.1242(4) 0.212(8) Uani 1 2 d DS TU P . .
H25 H 0.652541 0.749999 0.135681 0.255 Uiso 1 2 calc R U P . .
C26 C 0.6760(4) 0.750000 -0.0316(3) 0.082(3) Uani 1 2 d S T P . .
C27 C 0.6201(4) 0.750000 -0.0381(3) 0.074(3) Uani 1 2 d S T P . .
C28 C 0.5937(3) 0.7870(3) -0.0418(2) 0.093(2) Uani 1 1 d . . . . .
H28 H 0.611343 0.812345 -0.038833 0.111 Uiso 1 1 calc R U . . .
C29 C 0.5432(3) 0.7869(3) -0.0496(2) 0.086(2) Uani 1 1 d . . . . .
H29 H 0.525795 0.812332 -0.052148 0.104 Uiso 1 1 calc R U . . .
C30 C 0.5159(4) 0.750000 -0.0539(3) 0.079(3) Uani 1 2 d S T P . .
C31 C 0.4598(4) 0.750000 -0.0640(3) 0.073(3) Uani 1 2 d S T P . .
C32 C 0.8310(3) 0.8609(2) 0.1278(2) 0.0753(19) Uani 1 1 d . . . . .
C33 C 0.8066(3) 0.8832(2) 0.15386(19) 0.0683(18) Uani 1 1 d . . . . .
C34 C 0.7671(3) 0.9098(3) 0.1388(2) 0.087(2) Uani 1 1 d . . . . .
H34 H 0.754411 0.912673 0.112081 0.105 Uiso 1 1 calc R U . . .
C35 C 0.7460(3) 0.9326(3) 0.1630(2) 0.084(2) Uani 1 1 d . . . . .
H35 H 0.720386 0.952022 0.152880 0.101 Uiso 1 1 calc R U . . .
C36 C 0.7630(2) 0.9264(2) 0.20230(18) 0.0626(17) Uani 1 1 d . . . . .
C37 C 0.8002(3) 0.8969(2) 0.2157(2) 0.078(2) Uani 1 1 d . . . . .
H37 H 0.810969 0.891226 0.242179 0.093 Uiso 1 1 calc R U . . .
C38 C 0.8211(3) 0.8764(2) 0.1920(2) 0.0724(19) Uani 1 1 d . . . . .
H38 H 0.846518 0.856761 0.202070 0.087 Uiso 1 1 calc R U . . .
C39 C 0.7415(2) 0.95095(19) 0.2280(2) 0.0610(16) Uani 1 1 d . . . . .
P2 P 0.35464(9) 0.750000 0.00031(6) 0.0623(6) Uani 1 2 d DS T P . .
C40 C 0.41187(17) 0.750000 0.03629(11) 0.083(3) Uani 1 2 d DS TU P . .
C41 C 0.4357(2) 0.7166(4) 0.05127(15) 0.203(5) Uani 1 1 d D U . . .
H41 H 0.421044 0.691033 0.041780 0.244 Uiso 1 1 calc R U . . .
C42 C 0.4827(4) 0.7154(5) 0.0812(3) 0.218(6) Uani 1 1 d D U . . .
H42 H 0.497199 0.690002 0.091314 0.262 Uiso 1 1 calc R U . . .
C43 C 0.5042(7) 0.750000 0.0937(4) 0.180(7) Uani 1 2 d DS TU P . .
H43 H 0.535863 0.749999 0.112150 0.216 Uiso 1 2 calc R U P . .
P3 P 0.61537(6) 0.56680(4) 0.27178(4) 0.0468(3) Uani 1 1 d D U . . .
C44 C 0.6146(2) 0.61196(14) 0.24378(16) 0.0643(16) Uani 1 1 d DG U . . .
C45 C 0.5986(3) 0.64895(18) 0.25533(18) 0.142(4) Uani 1 1 d DG U . . .
H45 H 0.585791 0.649735 0.276888 0.170 Uiso 1 1 calc R U . . .
C46 C 0.6012(3) 0.68480(14) 0.2353(3) 0.170(4) Uani 1 1 d DG U . . .
H46 H 0.590203 0.710080 0.243241 0.204 Uiso 1 1 calc R U . . .
C47 C 0.6199(4) 0.6836(2) 0.2038(2) 0.173(4) Uani 1 1 d DG U . . .
H47 H 0.621650 0.708149 0.190142 0.208 Uiso 1 1 calc R U . . .
C48 C 0.6359(3) 0.6467(3) 0.1922(2) 0.186(5) Uani 1 1 d DG U . . .
H48 H 0.648685 0.645871 0.170690 0.223 Uiso 1 1 calc R U . . .
C49 C 0.6333(3) 0.6108(2) 0.21223(19) 0.156(4) Uani 1 1 d DG U . . .
H49 H 0.644274 0.585526 0.204336 0.188 Uiso 1 1 calc R U . . .
C50 C 0.4723(2) 0.5566(2) 0.19043(19) 0.0619(16) Uani 1 1 d . . . . .
C51 C 0.4424(2) 0.5798(2) 0.15650(19) 0.0635(17) Uani 1 1 d . . . . .
C52 C 0.4094(3) 0.6102(2) 0.1615(2) 0.085(2) Uani 1 1 d . . . . .
H52 H 0.407853 0.617185 0.186361 0.103 Uiso 1 1 calc R U . . .
C53 C 0.3790(3) 0.6303(2) 0.1304(2) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.356832 0.651294 0.133792 0.100 Uiso 1 1 calc R U . . .
C54 C 0.3810(3) 0.6193(2) 0.09368(18) 0.0698(18) Uani 1 1 d . . . . .
C55 C 0.4143(3) 0.5908(3) 0.0897(2) 0.089(2) Uani 1 1 d . . . . .
H55 H 0.416810 0.584527 0.064975 0.107 Uiso 1 1 calc R U . . .
C56 C 0.4448(3) 0.5705(2) 0.1204(2) 0.087(2) Uani 1 1 d . . . . .
H56 H 0.467487 0.550151 0.116623 0.105 Uiso 1 1 calc R U . . .
C57 C 0.6278(3) 0.66076(19) 0.35510(19) 0.0612(16) Uani 1 1 d . . . . .
C58 C 0.6284(3) 0.70712(18) 0.3536(2) 0.0652(17) Uani 1 1 d . . . . .
C59 C 0.5834(3) 0.7287(2) 0.3468(2) 0.086(2) Uani 1 1 d . . . . .
H59 H 0.552624 0.714208 0.342232 0.103 Uiso 1 1 calc R U . . .
C60 C 0.6727(3) 0.72853(19) 0.3585(2) 0.080(2) Uani 1 1 d . . . . .
H60 H 0.703269 0.714002 0.361812 0.096 Uiso 1 1 calc R U . . .
C61 C 0.1566(5) 0.750000 0.8291(3) 0.102(4) Uani 1 2 d S T P . .
H61A H 0.124688 0.750000 0.835765 0.153 Uiso 1 2 calc R U P . .
H61B H 0.175751 0.774575 0.839683 0.153 Uiso 0.5 1 calc R U P . .
H61C H 0.175751 0.725425 0.839683 0.153 Uiso 0.5 1 calc R U P . .
C62 C 0.0481(4) 0.6890(4) 0.7681(3) 0.154(4) Uani 1 1 d . U . . .
H62A H 0.016292 0.676108 0.754832 0.231 Uiso 1 1 calc R U . . .
H62B H 0.042418 0.717949 0.773011 0.231 Uiso 1 1 calc R U . . .
H62C H 0.062451 0.674847 0.792261 0.231 Uiso 1 1 calc R U . . .
C63 C -0.0365(3) 0.6263(3) 0.6788(3) 0.116(3) Uani 1 1 d . . . . .
H63A H -0.068500 0.632518 0.660307 0.175 Uiso 1 1 calc R U . . .
H63B H -0.042056 0.620763 0.703605 0.175 Uiso 1 1 calc R U . . .
H63C H -0.021530 0.602013 0.670340 0.175 Uiso 1 1 calc R U . . .
C64 C -0.0610(5) 0.750000 0.6942(4) 0.112(4) Uani 1 2 d S T P . .
H64A H -0.041410 0.750000 0.720908 0.168 Uiso 1 2 calc R U P . .
H64B H -0.082109 0.725425 0.688977 0.168 Uiso 0.5 1 calc R U P . .
H64C H -0.082109 0.774575 0.688977 0.168 Uiso 0.5 1 calc R U P . .
C65 C 0.1805(3) 0.6424(3) 0.7033(3) 0.108(3) Uani 1 1 d . . . . .
H65A H 0.173429 0.643661 0.675595 0.163 Uiso 1 1 calc R U . . .
H65B H 0.180588 0.613695 0.711335 0.163 Uiso 1 1 calc R U . . .
H65C H 0.213374 0.654676 0.714961 0.163 Uiso 1 1 calc R U . . .
C66 C -0.0200(5) 0.750000 0.5685(3) 0.089(3) Uani 1 2 d S T P . .
H66A H 0.011267 0.750000 0.561044 0.133 Uiso 1 2 calc R U P . .
H66B H -0.039476 0.774575 0.558384 0.133 Uiso 0.5 1 calc R U P . .
H66C H -0.039476 0.725425 0.558384 0.133 Uiso 0.5 1 calc R U P . .
C67 C 0.5737(6) 0.750000 0.7726(3) 0.127(5) Uani 1 2 d S T P . .
H67A H 0.547438 0.750000 0.785883 0.190 Uiso 1 2 calc R U P . .
H67B H 0.594526 0.774575 0.779776 0.190 Uiso 0.5 1 calc R U P . .
H67C H 0.594526 0.725425 0.779776 0.190 Uiso 0.5 1 calc R U P . .
C68 C 0.6232(5) 0.6920(5) 0.6956(4) 0.204(6) Uani 1 1 d . U . . .
H68A H 0.633271 0.718520 0.687308 0.307 Uiso 1 1 calc R U . . .
H68B H 0.640693 0.669822 0.686459 0.307 Uiso 1 1 calc R U . . .
H68C H 0.631988 0.691325 0.723442 0.307 Uiso 1 1 calc R U . . .
C69 C 0.4463(3) 0.6370(2) 0.6629(3) 0.094(3) Uani 1 1 d . . . . .
H69A H 0.432941 0.625430 0.637468 0.142 Uiso 1 1 calc R U . . .
H69B H 0.419946 0.652469 0.670020 0.142 Uiso 1 1 calc R U . . .
H69C H 0.458044 0.614718 0.681212 0.142 Uiso 1 1 calc R U . . .
C70 C 0.6304(3) 0.6372(2) 0.6080(3) 0.104(3) Uani 1 1 d . . . . .
H70A H 0.620577 0.617652 0.586891 0.156 Uiso 1 1 calc R U . . .
H70B H 0.640751 0.622068 0.632054 0.156 Uiso 1 1 calc R U . . .
H70C H 0.658353 0.653992 0.605055 0.156 Uiso 1 1 calc R U . . .
C71 C 0.6524(4) 0.750000 0.6051(4) 0.112(4) Uani 1 2 d S T P . .
H71A H 0.667058 0.750000 0.583587 0.168 Uiso 1 2 calc R U P . .
H71B H 0.663400 0.725425 0.620590 0.168 Uiso 0.5 1 calc R U P . .
H71C H 0.663400 0.774575 0.620590 0.168 Uiso 0.5 1 calc R U P . .
C72 C 0.4802(4) 0.750000 0.5070(3) 0.083(3) Uani 1 2 d S T P . .
H72A H 0.449573 0.750000 0.515337 0.125 Uiso 1 2 calc R U P . .
H72B H 0.480962 0.725425 0.491716 0.125 Uiso 0.5 1 calc R U P . .
H72C H 0.480963 0.774575 0.491716 0.125 Uiso 0.5 1 calc R U P . .
C73 C 0.2827(3) 0.4415(2) 0.3841(3) 0.093(3) Uani 1 1 d . . . . .
H73A H 0.291692 0.446478 0.360373 0.139 Uiso 1 1 calc R U . . .
H73B H 0.259185 0.418442 0.380574 0.139 Uiso 1 1 calc R U . . .
H73C H 0.312920 0.434906 0.404343 0.139 Uiso 1 1 calc R U . . .
C74 C 0.1867(3) 0.4898(2) 0.3063(2) 0.082(2) Uani 1 1 d . . . . .
H74A H 0.152872 0.492428 0.289202 0.123 Uiso 1 1 calc R U . . .
H74B H 0.189029 0.464605 0.321256 0.123 Uiso 1 1 calc R U . . .
H74C H 0.211019 0.488743 0.291291 0.123 Uiso 1 1 calc R U . . .
C75 C 0.0781(4) 0.5568(3) 0.2579(2) 0.114(3) Uani 1 1 d . . . . .
H75A H 0.053291 0.535224 0.257470 0.170 Uiso 1 1 calc R U . . .
H75B H 0.102971 0.546634 0.245570 0.170 Uiso 1 1 calc R U . . .
H75C H 0.061304 0.580970 0.244254 0.170 Uiso 1 1 calc R U . . .
C76 C 0.0793(2) 0.49168(17) 0.34251(18) 0.0598(16) Uani 1 1 d . . . . .
H76A H 0.115695 0.493163 0.352979 0.090 Uiso 1 1 calc R U . . .
H76B H 0.071009 0.489020 0.314817 0.090 Uiso 1 1 calc R U . . .
H76C H 0.066402 0.467802 0.353146 0.090 Uiso 1 1 calc R U . . .
C77 C 0.1592(3) 0.42311(19) 0.4034(2) 0.079(2) Uani 1 1 d . . . . .
H77A H 0.175478 0.401294 0.420858 0.118 Uiso 1 1 calc R U . . .
H77B H 0.171255 0.422279 0.380572 0.118 Uiso 1 1 calc R U . . .
H77C H 0.122893 0.419027 0.396160 0.118 Uiso 1 1 calc R U . . .
C78 C 0.2316(2) 0.5084(2) 0.52006(18) 0.0721(19) Uani 1 1 d . . . . .
H78A H 0.210684 0.525860 0.531310 0.108 Uiso 1 1 calc R U . . .
H78B H 0.264459 0.521210 0.523666 0.108 Uiso 1 1 calc R U . . .
H78C H 0.235665 0.481423 0.532422 0.108 Uiso 1 1 calc R U . . .
C79 C 0.0269(3) 0.6311(2) 0.3918(2) 0.082(2) Uani 1 1 d . . . . .
H79A H 0.045969 0.655677 0.388851 0.122 Uiso 1 1 calc R U . . .
H79B H 0.025658 0.628960 0.418197 0.122 Uiso 1 1 calc R U . . .
H79C H -0.007198 0.633248 0.375019 0.122 Uiso 1 1 calc R U . . .
C80 C 0.2658(3) 0.6265(2) 0.3686(2) 0.089(2) Uani 1 1 d . . . . .
H80A H 0.260888 0.632503 0.393565 0.134 Uiso 1 1 calc R U . . .
H80B H 0.251974 0.648925 0.351029 0.134 Uiso 1 1 calc R U . . .
H80C H 0.301644 0.623669 0.370972 0.134 Uiso 1 1 calc R U . . .
C81 C 0.0327(3) 0.4540(2) 0.4272(2) 0.085(2) Uani 1 1 d . . . . .
H81A H 0.017890 0.461774 0.447599 0.128 Uiso 1 1 calc R U . . .
H81B H 0.049332 0.427264 0.433096 0.128 Uiso 1 1 calc R U . . .
H81C H 0.006399 0.452115 0.403180 0.128 Uiso 1 1 calc R U . . .
P4 P 0.09384(7) 0.750000 0.67786(5) 0.0371(4) Uani 1 2 d DS T P . .
C82 C 0.1313(3) 0.7504(9) 0.6446(3) 0.055(3) Uani 0.5 1 d D U P A -1
C83 C 0.1793(4) 0.7620(5) 0.6548(3) 0.082(5) Uani 0.5 1 d D U P A -1
H83 H 0.193283 0.773153 0.679381 0.099 Uiso 0.5 1 d R U P A -1
C84 C 0.2094(5) 0.7579(9) 0.6299(4) 0.123(6) Uani 0.5 1 d D U P A -1
H84 H 0.243042 0.767481 0.637207 0.148 Uiso 0.5 1 d R U P A -1
C85 C 0.1901(6) 0.7400(8) 0.5947(4) 0.122(6) Uani 0.5 1 d D U P A -1
H85 H 0.209280 0.738835 0.576853 0.147 Uiso 0.5 1 d R U P A -1
C86 C 0.1426(6) 0.7240(6) 0.5860(5) 0.117(5) Uani 0.5 1 d D U P A -1
H86 H 0.130225 0.709223 0.562959 0.140 Uiso 0.5 1 d R U P A -1
C87 C 0.1129(5) 0.7287(4) 0.6098(3) 0.074(4) Uani 0.5 1 d D U P A -1
H87 H 0.080033 0.717603 0.603184 0.088 Uiso 0.5 1 d R U P A -1
P5 P 0.49489(7) 0.750000 0.62078(6) 0.0424(5) Uani 1 2 d DS T P . .
C88 C 0.4298(2) 0.750000 0.59686(9) 0.059(2) Uani 1 2 d DS TU P . .
C89 C 0.4030(3) 0.7161(3) 0.58703(12) 0.148(4) Uani 1 1 d D U . . .
H89 H 0.419458 0.690482 0.593484 0.177 Uiso 1 1 calc R U . . .
C90 C 0.3509(3) 0.7158(4) 0.5673(3) 0.189(5) Uani 1 1 d D U . . .
H90 H 0.334522 0.690204 0.560023 0.227 Uiso 1 1 calc R U . . .
C91 C 0.3250(4) 0.750000 0.5589(3) 0.144(6) Uani 1 2 d DS TU P . .
H91 H 0.289875 0.750000 0.547558 0.172 Uiso 1 2 calc R U P . .
P6 P 0.16722(5) 0.56493(4) 0.40712(4) 0.0359(3) Uani 1 1 d . . . . .
C92 C 0.18590(16) 0.61052(10) 0.43577(12) 0.0488(13) Uani 1 1 d G U . . .
C93 C 0.22493(19) 0.60853(13) 0.46893(14) 0.108(3) Uani 1 1 d G U . . .
H93 H 0.241450 0.583162 0.476729 0.130 Uiso 1 1 calc R U . . .
C94 C 0.2398(2) 0.64365(18) 0.49067(14) 0.152(4) Uani 1 1 d G U . . .
H94 H 0.266453 0.642295 0.513333 0.182 Uiso 1 1 calc R U . . .
C95 C 0.2156(3) 0.68077(14) 0.47926(17) 0.128(3) Uani 1 1 d G U . . .
H95 H 0.225756 0.704775 0.494124 0.154 Uiso 1 1 calc R U . . .
C96 C 0.1766(2) 0.68276(11) 0.44611(18) 0.126(3) Uani 1 1 d G U . . .
H96 H 0.160055 0.708122 0.438309 0.151 Uiso 1 1 calc R U . . .
C97 C 0.16172(18) 0.64763(12) 0.42436(13) 0.096(2) Uani 1 1 d G U . . .
H97 H 0.135051 0.648989 0.401704 0.115 Uiso 1 1 calc R U . . .
C98 C 0.3229(2) 0.54598(18) 0.45191(19) 0.0531(15) Uani 1 1 d . . . . .
C99 C 0.3622(2) 0.57151(16) 0.47977(18) 0.0513(14) Uani 1 1 d . . . . .
C100 C 0.3864(2) 0.60194(19) 0.46624(19) 0.0632(17) Uani 1 1 d . . . . .
H100 H 0.377674 0.607952 0.439844 0.076 Uiso 1 1 calc R U . . .
C101 C 0.4239(3) 0.6241(2) 0.4915(2) 0.0728(19) Uani 1 1 d . . . . .
H101 H 0.440970 0.645144 0.482156 0.087 Uiso 1 1 calc R U . . .
C102 C 0.4369(2) 0.61592(18) 0.53021(18) 0.0553(15) Uani 1 1 d . . . . .
C103 C 0.4105(2) 0.58550(19) 0.5430(2) 0.0675(18) Uani 1 1 d . . . . .
H103 H 0.418569 0.579457 0.569385 0.081 Uiso 1 1 calc R U . . .
C104 C 0.3732(2) 0.5641(2) 0.51823(19) 0.0644(17) Uani 1 1 d . . . . .
H104 H 0.354807 0.543955 0.527561 0.077 Uiso 1 1 calc R U . . .
C105 C 0.0840(2) 0.55438(17) 0.48712(16) 0.0474(13) Uani 1 1 d . . . . .
C106 C 0.0779(2) 0.57934(16) 0.52073(16) 0.0459(13) Uani 1 1 d . . . . .
C107 C 0.1061(2) 0.56975(18) 0.55752(17) 0.0565(15) Uani 1 1 d . . . . .
H107 H 0.131313 0.549231 0.561542 0.068 Uiso 1 1 calc R U . . .
C108 C 0.0970(2) 0.59050(17) 0.58857(16) 0.0532(14) Uani 1 1 d . . . . .
H108 H 0.115906 0.583794 0.613656 0.064 Uiso 1 1 calc R U . . .
C109 C 0.0608(2) 0.62056(16) 0.58278(16) 0.0492(14) Uani 1 1 d . . . . .
C110 C 0.0345(2) 0.63059(18) 0.54574(18) 0.0598(16) Uani 1 1 d . . . . .
H110 H 0.009982 0.651708 0.541613 0.072 Uiso 1 1 calc R U . . .
C111 C 0.0430(2) 0.61070(17) 0.51497(17) 0.0554(15) Uani 1 1 d . . . . .
H111 H 0.025114 0.618445 0.489916 0.066 Uiso 1 1 calc R U . . .
C112 C 0.0473(2) 0.64005(17) 0.61558(17) 0.0517(15) Uani 1 1 d . . . . .
C113 C 0.4328(3) 0.750000 0.7162(2) 0.059(2) Uani 1 2 d S T P . .
C114 C 0.3822(3) 0.750000 0.7250(2) 0.059(2) Uani 1 2 d S T P . .
C115 C 0.3585(2) 0.7860(2) 0.72889(19) 0.0667(17) Uani 1 1 d . . . . .
H115 H 0.373658 0.811417 0.725556 0.080 Uiso 1 1 calc R U . . .
C116 C 0.3139(2) 0.7862(2) 0.7374(2) 0.0715(18) Uani 1 1 d . . . . .
H116 H 0.298215 0.811520 0.740030 0.086 Uiso 1 1 calc R U . . .
C117 C 0.2913(3) 0.750000 0.7423(2) 0.057(2) Uani 1 2 d S T P . .
C118 C 0.2410(3) 0.750000 0.7521(2) 0.055(2) Uani 1 2 d S T P . .
C119 C 0.1218(2) 0.66096(17) 0.32533(15) 0.0485(14) Uani 1 1 d . . . . .
C120 C 0.1235(2) 0.70683(15) 0.32668(15) 0.0467(13) Uani 1 1 d . . . . .
C121 C 0.0840(2) 0.72855(17) 0.33327(19) 0.0633(17) Uani 1 1 d . . . . .
H121 H 0.056506 0.714143 0.337858 0.076 Uiso 1 1 calc R U . . .
C122 C 0.1646(2) 0.72857(17) 0.32070(19) 0.0619(16) Uani 1 1 d . . . . .
H122 H 0.192379 0.714004 0.316665 0.074 Uiso 1 1 calc R U . . .
C123 C 0.4791(2) 0.63831(16) 0.5571(2) 0.0564(16) Uani 1 1 d . . . . .
C124 C 0.3463(3) 0.6393(2) 0.0591(2) 0.0738(19) Uani 1 1 d . . . . .
O1 O 0.83456(17) 0.78850(15) 0.07625(12) 0.0701(12) Uani 1 1 d . . . . .
O2 O 0.7809(2) 0.750000 0.02029(17) 0.0716(17) Uani 1 2 d S T P . .
O3 O 0.8860(3) 0.750000 0.14615(19) 0.084(2) Uani 1 2 d S T P . .
O4 O 0.9297(2) 0.750000 0.09460(18) 0.0749(18) Uani 1 2 d S T P . .
O5 O 0.9601(2) 0.8105(2) 0.14832(17) 0.1039(18) Uani 1 1 d . . . . .
O6 O 0.90596(18) 0.83761(16) 0.07821(15) 0.0850(14) Uani 1 1 d . . . . .
O7 O 0.86493(19) 0.83565(17) 0.14296(14) 0.0823(14) Uani 1 1 d . . . . .
O8 O 0.8163(2) 0.86959(16) 0.09233(14) 0.0834(14) Uani 1 1 d . . . . .
O9 O 0.8456(2) 0.89263(18) 0.03051(16) 0.1054(18) Uani 1 1 d . . . . .
O10 O 0.8410(2) 0.81422(18) 0.00297(14) 0.0879(15) Uani 1 1 d . . . . .
O11 O 0.76590(19) 0.83724(16) 0.01989(13) 0.0797(13) Uani 1 1 d . . . . .
O12 O 0.7596(2) 0.8314(2) -0.05782(15) 0.1072(19) Uani 1 1 d . . . . .
O13 O 0.7844(3) 0.750000 -0.04860(18) 0.092(2) Uani 1 2 d S T P . .
O14 O 0.6968(2) 0.78475(18) -0.03063(14) 0.0900(15) Uani 1 1 d . . . . .
O15 O 0.3667(2) 0.750000 -0.03774(15) 0.0676(17) Uani 1 2 d S T P . .
O16 O 0.32655(16) 0.71124(13) 0.00578(11) 0.0665(12) Uani 1 1 d . . . . .
O17 O 0.2921(2) 0.750000 0.06410(16) 0.0713(17) Uani 1 2 d S T P . .
O18 O 0.2331(2) 0.750000 -0.00149(17) 0.0747(19) Uani 1 2 d S T P . .
O19 O 0.21705(19) 0.69038(17) 0.04697(15) 0.0908(15) Uani 1 1 d . . . . .
O20 O 0.31435(19) 0.66433(16) 0.06594(12) 0.0774(13) Uani 1 1 d . . . . .
O21 O 0.35084(19) 0.63013(15) 0.02758(13) 0.0797(14) Uani 1 1 d . . . . .
O22 O 0.25317(18) 0.66190(15) -0.01160(13) 0.0804(14) Uani 1 1 d . . . . .
O23 O 0.3027(2) 0.60603(16) -0.04371(14) 0.0973(17) Uani 1 1 d . . . . .
O24 O 0.29864(18) 0.68498(16) -0.07199(12) 0.0795(14) Uani 1 1 d . . . . .
O25 O 0.38233(18) 0.66277(15) -0.03408(12) 0.0771(13) Uani 1 1 d . . . . .
O26 O 0.3658(2) 0.66888(16) -0.11320(13) 0.0909(16) Uani 1 1 d . . . . .
O27 O 0.3430(3) 0.750000 -0.11015(16) 0.079(2) Uani 1 2 d S T P . .
O28 O 0.43796(19) 0.71591(16) -0.06854(13) 0.0815(14) Uani 1 1 d . . . . .
O29 O 0.62060(14) 0.58037(10) 0.31238(10) 0.0494(9) Uani 1 1 d . . . . .
O30 O 0.56633(14) 0.54359(11) 0.25584(10) 0.0520(9) Uani 1 1 d . . . . .
O31 O 0.66031(14) 0.54163(11) 0.26855(11) 0.0517(9) Uani 1 1 d . . . . .
O32 O 0.53143(17) 0.58865(13) 0.37567(13) 0.0712(12) Uani 1 1 d . . . . .
O33 O 0.62803(16) 0.56658(12) 0.38221(11) 0.0606(11) Uani 1 1 d . . . . .
O34 O 0.58538(16) 0.64433(12) 0.34936(13) 0.0647(11) Uani 1 1 d . . . . .
O35 O 0.66933(17) 0.64294(12) 0.36135(13) 0.0684(12) Uani 1 1 d . . . . .
O36 O 0.72747(17) 0.58421(15) 0.40357(13) 0.0777(13) Uani 1 1 d . . . . .
O37 O 0.72717(15) 0.59046(11) 0.32652(12) 0.0609(11) Uani 1 1 d . . . . .
O38 O 0.69982(16) 0.52494(11) 0.34796(11) 0.0579(10) Uani 1 1 d . . . . .
O39 O 0.79194(16) 0.52252(13) 0.33332(12) 0.0670(11) Uani 1 1 d . . . . .
O40 O 0.71751(16) 0.47928(12) 0.28394(12) 0.0658(12) Uani 1 1 d . . . . .
O41 O 0.67505(19) 0.44416(13) 0.21428(14) 0.0781(13) Uani 1 1 d . . . . .
O42 O 0.60903(16) 0.46441(11) 0.25471(12) 0.0637(11) Uani 1 1 d . . . . .
O43 O 0.60377(16) 0.50747(12) 0.19748(11) 0.0600(11) Uani 1 1 d . . . . .
O44 O 0.52782(19) 0.44939(14) 0.19225(13) 0.0802(14) Uani 1 1 d . . . . .
O45 O 0.50430(16) 0.48533(12) 0.25309(12) 0.0660(11) Uani 1 1 d . . . . .
O46 O 0.44357(17) 0.53375(15) 0.28306(13) 0.0778(13) Uani 1 1 d . . . . .
O47 O 0.50119(17) 0.52915(14) 0.18343(12) 0.0681(12) Uani 1 1 d . . . . .
O48 O 0.46710(16) 0.56546(13) 0.22220(12) 0.0648(11) Uani 1 1 d . . . . .
O49 O 0.54341(15) 0.52837(11) 0.32558(11) 0.0560(10) Uani 1 1 d . . . . .
O50 O 0.51521(15) 0.59640(12) 0.29626(12) 0.0599(10) Uani 1 1 d . . . . .
O51 O 0.06147(13) 0.71145(10) 0.67037(9) 0.0413(8) Uani 1 1 d . . . . .
O52 O 0.12950(19) 0.750000 0.71751(13) 0.0419(12) Uani 1 2 d S T P A .
O53 O 0.1473(2) 0.750000 0.78959(14) 0.0558(14) Uani 1 2 d S T P A .
O54 O 0.17233(19) 0.66827(13) 0.79449(12) 0.0749(13) Uani 1 1 d . . . . .
O55 O 0.08006(15) 0.68650(11) 0.74647(10) 0.0500(9) Uani 1 1 d . U . . .
O56 O 0.14397(15) 0.66397(10) 0.71470(11) 0.0520(10) Uani 1 1 d . . . . .
O57 O 0.07036(18) 0.60721(11) 0.71960(13) 0.0710(12) Uani 1 1 d . . . . .
O58 O -0.00335(15) 0.66054(11) 0.68174(11) 0.0579(10) Uani 1 1 d . . . . .
O59 O -0.07616(17) 0.69064(15) 0.62062(14) 0.0776(13) Uani 1 1 d . . . . .
O60 O -0.0290(2) 0.750000 0.67137(16) 0.0540(14) Uani 1 2 d S T P . .
O61 O -0.0090(2) 0.750000 0.60852(15) 0.0547(14) Uani 1 2 d S T P . .
O62 O 0.07333(17) 0.63031(11) 0.64873(11) 0.0588(11) Uani 1 1 d . . . . .
O63 O 0.01108(16) 0.66514(12) 0.60745(11) 0.0554(10) Uani 1 1 d . . . . .
O64 O 0.22216(15) 0.78482(12) 0.75588(11) 0.0587(10) Uani 1 1 d . . . . .
O65 O 0.50100(18) 0.750000 0.66353(14) 0.0470(13) Uani 1 2 d S T P . .
O66 O 0.51696(12) 0.71134(10) 0.60797(10) 0.0453(9) Uani 1 1 d . . . . .
O67 O 0.52166(19) 0.750000 0.53859(16) 0.0546(14) Uani 1 2 d S T P . .
O68 O 0.60091(18) 0.750000 0.59174(18) 0.0578(15) Uani 1 2 d S T P . .
O69 O 0.59373(16) 0.68949(13) 0.53817(14) 0.0707(12) Uani 1 1 d . . . . .
O70 O 0.58867(15) 0.66324(11) 0.60806(12) 0.0609(11) Uani 1 1 d . . . . .
O71 O 0.50229(15) 0.66413(12) 0.54241(12) 0.0595(11) Uani 1 1 d . . . . .
O72 O 0.48881(15) 0.62901(11) 0.59196(13) 0.0584(10) Uani 1 1 d . . . . .
O73 O 0.56024(17) 0.60819(12) 0.65490(14) 0.0774(13) Uani 1 1 d . . . . .
O74 O 0.57449(14) 0.68727(12) 0.68178(12) 0.0580(10) Uani 1 1 d . . . . .
O75 O 0.48598(14) 0.66307(11) 0.66316(11) 0.0561(10) Uani 1 1 d . . . . .
O76 O 0.53521(18) 0.66796(14) 0.74077(13) 0.0768(13) Uani 1 1 d . . . . .
O77 O 0.5515(2) 0.750000 0.73307(16) 0.0605(15) Uani 1 2 d S T P . .
O78 O 0.45183(15) 0.71528(12) 0.71385(12) 0.0619(11) Uani 1 1 d . . . . .
O79 O 0.21418(12) 0.53946(10) 0.41038(10) 0.0414(8) Uani 1 1 d . . . . .
O80 O 0.14391(12) 0.57934(9) 0.36616(10) 0.0403(8) Uani 1 1 d . . . . .
O81 O 0.12919(12) 0.54166(9) 0.42227(10) 0.0391(8) Uani 1 1 d . . . . .
O82 O 0.30031(16) 0.52208(13) 0.34653(13) 0.0681(12) Uani 1 1 d . . . . .
O83 O 0.19729(14) 0.52436(10) 0.33114(10) 0.0507(9) Uani 1 1 d . . . . .
O84 O 0.24124(14) 0.58969(11) 0.35462(11) 0.0521(9) Uani 1 1 d . . . . .
O85 O 0.18769(18) 0.58429(13) 0.27625(13) 0.0736(13) Uani 1 1 d . . . . .
O86 O 0.10251(14) 0.56766(11) 0.29646(10) 0.0521(9) Uani 1 1 d . . . . .
O87 O 0.15902(15) 0.64296(11) 0.31867(11) 0.0529(10) Uani 1 1 d . . . . .
O88 O 0.08387(15) 0.64458(11) 0.32992(11) 0.0518(9) Uani 1 1 d . . . . .
O89 O 0.01010(15) 0.58876(12) 0.30289(12) 0.0594(10) Uani 1 1 d . . . . .
O90 O 0.05714(13) 0.52796(10) 0.35203(9) 0.0421(8) Uani 1 1 d . . . . .
O91 O 0.05051(13) 0.59579(10) 0.38202(10) 0.0449(9) Uani 1 1 d . . . . .
O92 O -0.01280(14) 0.53333(12) 0.39323(11) 0.0553(10) Uani 1 1 d . . . . .
O93 O 0.06810(13) 0.48380(10) 0.42399(10) 0.0467(9) Uani 1 1 d . . . . .
O94 O 0.05460(14) 0.56362(11) 0.45533(10) 0.0490(9) Uani 1 1 d . . . . .
O95 O 0.11551(14) 0.52563(12) 0.49417(10) 0.0528(9) Uani 1 1 d . . . . .
O96 O 0.13540(16) 0.44541(12) 0.48311(12) 0.0628(11) Uani 1 1 d . . . . .
O97 O 0.17117(13) 0.46261(10) 0.42179(10) 0.0460(9) Uani 1 1 d . . . . .
O98 O 0.20828(13) 0.50358(11) 0.48073(10) 0.0474(9) Uani 1 1 d . . . . .
O99 O 0.26582(16) 0.44056(11) 0.46308(13) 0.0678(12) Uani 1 1 d . . . . .
O100 O 0.30083(14) 0.51862(12) 0.46642(12) 0.0569(10) Uani 1 1 d . . . . .
O101 O 0.31526(14) 0.55339(12) 0.41700(12) 0.0548(10) Uani 1 1 d . . . . .
O102 O 0.25988(14) 0.47729(10) 0.39414(11) 0.0534(10) Uani 1 1 d . . . . .
O103 O 0.70890(18) 0.97756(13) 0.21287(12) 0.0675(11) Uani 1 1 d . . . . .
O104 O 0.75750(15) 0.94354(13) 0.26328(13) 0.0617(11) Uani 1 1 d . . . . .
V1 V 0.90759(5) 0.79734(4) 0.11989(4) 0.0776(4) Uani 1 1 d . . . . .
V2 V 0.83647(5) 0.84809(4) 0.04647(4) 0.0820(4) Uani 1 1 d . . . . .
V3 V 0.77039(5) 0.80090(5) -0.02219(4) 0.0846(4) Uani 1 1 d . . . . .
V4 V 0.26329(5) 0.70267(4) 0.03104(3) 0.0730(3) Uani 1 1 d . . . . .
V5 V 0.31637(5) 0.65090(4) -0.02556(3) 0.0769(4) Uani 1 1 d . . . . .
V6 V 0.36482(5) 0.69907(4) -0.07897(3) 0.0744(3) Uani 1 1 d . . . . .
V7 V 0.68718(4) 0.58145(3) 0.36330(3) 0.0569(3) Uani 1 1 d . . . . .
V8 V 0.73620(4) 0.53399(3) 0.30932(3) 0.0549(3) Uani 1 1 d . . . . .
V9 V 0.66376(4) 0.48512(3) 0.23483(3) 0.0589(3) Uani 1 1 d . . . . .
V10 V 0.54883(4) 0.48845(3) 0.21830(3) 0.0587(3) Uani 1 1 d . . . . .
V11 V 0.49696(4) 0.54069(3) 0.27502(3) 0.0573(3) Uani 1 1 d . . . . .
V12 V 0.56365(4) 0.58421(3) 0.34580(3) 0.0558(3) Uani 1 1 d . . . . .
V13 V 0.15245(4) 0.69924(3) 0.76006(3) 0.0514(3) Uani 1 1 d . . . . .
V14 V 0.07121(4) 0.65175(3) 0.70096(3) 0.0491(2) Uani 1 1 d . . . . .
V15 V -0.01861(4) 0.70285(3) 0.64021(3) 0.0517(2) Uani 1 1 d . . . . .
V16 V 0.56052(4) 0.70282(3) 0.56588(3) 0.0536(3) Uani 1 1 d . . . . .
V17 V 0.54034(4) 0.65220(3) 0.63854(3) 0.0548(3) Uani 1 1 d . . . . .
V18 V 0.51997(4) 0.69919(3) 0.70567(3) 0.0573(3) Uani 1 1 d . . . . .
V19 V 0.24080(3) 0.48191(3) 0.44309(3) 0.0482(2) Uani 1 1 d . . . . .
V20 V 0.13784(3) 0.48571(3) 0.45884(3) 0.0436(2) Uani 1 1 d . . . . .
V21 V 0.04650(3) 0.53968(3) 0.40233(3) 0.0415(2) Uani 1 1 d . . . . .
V22 V 0.06370(3) 0.58410(3) 0.33267(3) 0.0447(2) Uani 1 1 d . . . . .
V23 V 0.17519(4) 0.58150(3) 0.31644(3) 0.0487(2) Uani 1 1 d . . . . .
V24 V 0.26151(4) 0.53254(3) 0.37046(3) 0.0489(2) Uani 1 1 d . . . . .
N1S N 0.8814(2) 0.58078(16) 0.42369(15) 0.0653(14) Uiso 1 1 d . . . . .
C1S C 0.8409(4) 0.6039(3) 0.4331(3) 0.126(3) Uiso 1 1 d . . . . .
H1S1 H 0.847803 0.633439 0.432846 0.188 Uiso 1 1 d R U . . .
H1S2 H 0.838808 0.595956 0.458482 0.188 Uiso 1 1 d R U . . .
H1S3 H 0.809036 0.597835 0.414402 0.188 Uiso 1 1 d R U . . .
C2S C 0.9286(3) 0.5889(3) 0.4530(2) 0.093(2) Uiso 1 1 d . . . . .
H2S1 H 0.956565 0.576721 0.445254 0.139 Uiso 1 1 d R U . . .
H2S2 H 0.927024 0.576824 0.477146 0.139 Uiso 1 1 d R U . . .
H2S3 H 0.933728 0.618643 0.456099 0.139 Uiso 1 1 d R U . . .
C3S C 0.8863(4) 0.5942(3) 0.3853(3) 0.109(3) Uiso 1 1 d . . . . .
H3S1 H 0.856369 0.585828 0.365510 0.163 Uiso 1 1 d R U . . .
H3S2 H 0.915901 0.581267 0.380574 0.163 Uiso 1 1 d R U . . .
H3S3 H 0.889801 0.624112 0.384960 0.163 Uiso 1 1 d R U . . .
C4S C 0.8733(4) 0.5365(3) 0.4229(3) 0.118(3) Uiso 1 1 d . . . . .
H4S1 H 0.871995 0.527186 0.448028 0.176 Uiso 1 1 d R U . . .
H4S2 H 0.900914 0.522681 0.415963 0.176 Uiso 1 1 d R U . . .
H4S3 H 0.841677 0.529984 0.404111 0.176 Uiso 1 1 d R U . . .
N2S N 0.5479(3) 0.3447(2) 0.1704(2) 0.096(2) Uiso 1 1 d . . . . .
C5S C 0.5198(4) 0.3483(3) 0.1986(3) 0.125(3) Uiso 1 1 d . . . . .
H5S1 H 0.519210 0.377080 0.206309 0.187 Uiso 1 1 d R U . . .
H5S2 H 0.535931 0.331558 0.220867 0.187 Uiso 1 1 d R U . . .
H5S3 H 0.485460 0.338626 0.187690 0.187 Uiso 1 1 d R U . . .
C6S C 0.5963(3) 0.3666(3) 0.1849(3) 0.110(3) Uiso 1 1 d . . . . .
H6S1 H 0.613026 0.368752 0.164600 0.165 Uiso 1 1 d R U . . .
H6S2 H 0.617720 0.351218 0.206268 0.165 Uiso 1 1 d R U . . .
H6S3 H 0.590237 0.394142 0.193399 0.165 Uiso 1 1 d R U . . .
C7S C 0.5192(4) 0.3618(3) 0.1344(3) 0.135(4) Uiso 1 1 d . . . . .
H7S1 H 0.517930 0.391762 0.136415 0.202 Uiso 1 1 d R U . . .
H7S2 H 0.485060 0.350717 0.127861 0.202 Uiso 1 1 d R U . . .
H7S3 H 0.535116 0.354426 0.114471 0.202 Uiso 1 1 d R U . . .
C8S C 0.5591(4) 0.2996(3) 0.1649(3) 0.126(3) Uiso 1 1 d . . . . .
H8S1 H 0.527865 0.283771 0.158992 0.189 Uiso 1 1 d R U . . .
H8S2 H 0.582114 0.288931 0.188225 0.189 Uiso 1 1 d R U . . .
H8S3 H 0.574488 0.297015 0.143885 0.189 Uiso 1 1 d R U . . .
N3S N 0.09536(18) 0.49902(15) 0.70597(14) 0.0571(12) Uiso 1 1 d . . . . .
C9S C 0.0456(3) 0.5060(2) 0.7138(2) 0.081(2) Uiso 1 1 d . . . . .
H9S1 H 0.036826 0.535154 0.710432 0.121 Uiso 1 1 d R U . . .
H9S2 H 0.047682 0.497737 0.739902 0.121 Uiso 1 1 d R U . . .
H9S3 H 0.019929 0.489607 0.696079 0.121 Uiso 1 1 d R U . . .
C10S C 0.1032(3) 0.4544(2) 0.7017(2) 0.080(2) Uiso 1 1 d . . . . .
H10D H 0.074350 0.442868 0.682753 0.120 Uiso 1 1 d R U . . .
H10E H 0.106856 0.440628 0.726170 0.120 Uiso 1 1 d R U . . .
H10F H 0.133560 0.450134 0.693511 0.120 Uiso 1 1 d R U . . .
C11S C 0.0964(3) 0.5209(2) 0.67081(18) 0.0684(17) Uiso 1 1 d . . . . .
H11D H 0.128556 0.516003 0.665433 0.103 Uiso 1 1 d R U . . .
H11E H 0.091972 0.550373 0.674075 0.103 Uiso 1 1 d R U . . .
H11F H 0.069194 0.510693 0.649615 0.103 Uiso 1 1 d R U . . .
C12S C 0.1371(3) 0.5157(2) 0.7379(2) 0.083(2) Uiso 1 1 d . . . . .
H12D H 0.168893 0.513053 0.731363 0.124 Uiso 1 1 d R U . . .
H12E H 0.138812 0.500258 0.761163 0.124 Uiso 1 1 d R U . . .
H12F H 0.130742 0.544761 0.741892 0.124 Uiso 1 1 d R U . . .
N4S N 0.2471(4) 0.5830(3) 0.8471(3) 0.128(3) Uiso 1 1 d . . . . .
C13S C 0.2155(4) 0.5679(3) 0.8102(3) 0.121(3) Uiso 1 1 d . . . . .
H13D H 0.236772 0.554964 0.796046 0.181 Uiso 1 1 d R U . . .
H13E H 0.197323 0.590938 0.795501 0.181 Uiso 1 1 d R U . . .
H13F H 0.191551 0.547653 0.814579 0.181 Uiso 1 1 d R U . . .
C14S C 0.2745(7) 0.5453(6) 0.8687(5) 0.246(8) Uiso 1 1 d . . . . .
H14D H 0.310725 0.548841 0.873209 0.369 Uiso 1 1 d R U . . .
H14E H 0.263665 0.520508 0.853603 0.369 Uiso 1 1 d R U . . .
H14F H 0.266639 0.542743 0.893145 0.369 Uiso 1 1 d R U . . .
C15S C 0.2107(5) 0.5967(4) 0.8696(4) 0.179(5) Uiso 1 1 d . . . . .
H15D H 0.225899 0.619073 0.886899 0.269 Uiso 1 1 d R U . . .
H15E H 0.203541 0.573534 0.884341 0.269 Uiso 1 1 d R U . . .
H15F H 0.179549 0.606404 0.851976 0.269 Uiso 1 1 d R U . . .
C16S C 0.2747(5) 0.6140(4) 0.8393(4) 0.154(4) Uiso 1 1 d . . . . .
H16D H 0.288426 0.605987 0.818396 0.232 Uiso 1 1 d R U . . .
H16E H 0.302128 0.620228 0.861869 0.232 Uiso 1 1 d R U . . .
H16F H 0.253518 0.638361 0.831956 0.232 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.371(12) . ?
C2 O4 1.410(13) . ?
C3 O6 1.400(11) . ?
C4 O10 1.345(14) . ?
C5 O13 1.420(13) . ?
C6 O11 1.422(10) . ?
C7 O18 1.438(11) . ?
C8 O22 1.458(10) . ?
C9 O24 1.377(10) . ?
C10 O27 1.436(10) . ?
C11 O17 1.364(11) . ?
C12 O25 1.379(10) . ?
C13 O45 1.410(8) . ?
C14 O49 1.418(7) . ?
C15 O33 1.412(8) . ?
C16 O38 1.429(7) . ?
C17 O40 1.423(7) . ?
C18 O42 1.416(7) . ?
C19 O50 1.391(8) . ?
C20 O37 1.407(8) . ?
C21 O43 1.375(8) . ?
P1 O2 1.519(6) . ?
P1 O1 1.523(5) . ?
P1 O1 1.523(5) 4_575 ?
P1 C22 1.776(7) . ?
C22 C23 1.315(11) 4_575 ?
C22 C23 1.315(11) . ?
C23 C24 1.441(11) . ?
C24 C25 1.314(12) . ?
C26 O14 1.266(7) 4_575 ?
C26 O14 1.266(7) . ?
C26 C27 1.506(15) . ?
C27 C28 1.397(10) . ?
C27 C28 1.397(10) 4_575 ?
C28 C29 1.353(11) . ?
C29 C30 1.406(9) . ?
C30 C31 1.501(15) . ?
C31 O28 1.254(6) 4_575 ?
C31 O28 1.254(6) . ?
C32 O7 1.260(9) . ?
C32 O8 1.281(8) . ?
C32 C33 1.501(10) . ?
C33 C38 1.360(9) . ?
C33 C34 1.388(10) . ?
C34 C35 1.400(10) . ?
C35 C36 1.398(9) . ?
C36 C37 1.398(9) . ?
C36 C39 1.478(9) . ?
C37 C38 1.348(10) . ?
C39 O103 1.265(8) . ?
C39 O104 1.270(8) . ?
P2 O15 1.519(7) . ?
P2 O16 1.525(5) 4_575 ?
P2 O16 1.526(5) . ?
P2 C40 1.765(5) . ?
C40 C41 1.312(10) . ?
C40 C41 1.312(10) 4_575 ?
C41 C42 1.458(11) . ?
C42 C43 1.298(12) . ?
P3 O29 1.519(4) . ?
P3 O31 1.525(4) . ?
P3 O30 1.527(4) . ?
P3 C44 1.789(4) . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C48 C49 1.3900 . ?
C50 O48 1.244(7) . ?
C50 O47 1.274(8) . ?
C50 C51 1.496(9) . ?
C51 C56 1.376(9) . ?
C51 C52 1.395(9) . ?
C52 C53 1.382(9) . ?
C53 C54 1.408(10) . ?
C54 C55 1.345(10) . ?
C54 C124 1.511(9) . ?
C55 C56 1.377(9) . ?
C57 O35 1.254(7) . ?
C57 O34 1.259(7) . ?
C57 C58 1.511(8) . ?
C58 C60 1.382(9) . ?
C58 C59 1.398(9) . ?
C59 C59 1.384(13) 4_575 ?
C60 C60 1.398(13) 4_575 ?
C61 O53 1.400(11) . ?
C62 O55 1.343(10) . ?
C63 O58 1.432(8) . ?
C64 O60 1.375(13) . ?
C65 O56 1.389(8) . ?
C66 O61 1.411(10) . ?
C67 O77 1.411(12) . ?
C68 O74 1.319(14) . ?
C69 O75 1.389(7) . ?
C70 O70 1.437(7) . ?
C71 O68 1.380(12) . ?
C72 O67 1.390(10) . ?
C73 O102 1.423(7) . ?
C74 O83 1.425(7) . ?
C75 O86 1.434(8) . ?
C76 O90 1.418(6) . ?
C77 O97 1.448(7) . ?
C78 O98 1.416(7) . ?
C79 O91 1.418(7) . ?
C80 O84 1.404(7) . ?
C81 O93 1.409(7) . ?
P4 O52 1.517(5) . ?
P4 O51 1.525(3) . ?
P4 O51 1.525(3) 4_575 ?
P4 C82 1.805(7) . ?
C82 C83 1.339(11) . ?
C82 C87 1.422(13) . ?
C83 C84 1.401(12) . ?
C84 C85 1.382(14) . ?
C85 C86 1.374(14) . ?
C86 C87 1.363(14) . ?
P5 O65 1.527(6) . ?
P5 O66 1.529(4) . ?
P5 O66 1.529(4) 4_575 ?
P5 C88 1.780(6) . ?
C88 C89 1.324(9) 4_575 ?
C88 C89 1.324(9) . ?
C89 C90 1.432(9) . ?
C90 C91 1.316(10) . ?
P6 O79 1.522(4) . ?
P6 O81 1.523(3) . ?
P6 O80 1.535(4) . ?
P6 C92 1.810(3) . ?
C92 C93 1.3900 . ?
C92 C97 1.3900 . ?
C93 C94 1.3900 . ?
C94 C95 1.3900 . ?
C95 C96 1.3900 . ?
C96 C97 1.3900 . ?
C98 O101 1.261(7) . ?
C98 O100 1.276(7) . ?
C98 C99 1.521(8) . ?
C99 C100 1.364(8) . ?
C99 C104 1.378(9) . ?
C100 C101 1.391(9) . ?
C101 C102 1.388(9) . ?
C102 C103 1.387(9) . ?
C102 C123 1.499(8) . ?
C103 C104 1.368(8) . ?
C105 O95 1.258(7) . ?
C105 O94 1.262(7) . ?
C105 C106 1.523(8) . ?
C106 C111 1.383(8) . ?
C106 C107 1.395(8) . ?
C107 C108 1.403(8) . ?
C108 C109 1.377(8) . ?
C109 C110 1.392(8) . ?
C109 C112 1.494(8) . ?
C110 C111 1.376(8) . ?
C112 O63 1.267(7) . ?
C112 O62 1.271(7) . ?
C113 O78 1.261(5) 4_575 ?
C113 O78 1.261(5) . ?
C113 C114 1.525(13) . ?
C114 C115 1.371(8) . ?
C114 C115 1.371(8) 4_575 ?
C115 C116 1.360(9) . ?
C116 C117 1.368(8) . ?
C117 C118 1.536(12) . ?
C118 O64 1.272(5) 4_575 ?
C118 O64 1.272(5) . ?
C119 O88 1.232(7) . ?
C119 O87 1.270(7) . ?
C119 C120 1.495(7) . ?
C120 C121 1.381(8) . ?
C120 C122 1.411(8) . ?
C121 C121 1.397(11) 4_575 ?
C122 C122 1.396(11) 4_575 ?
C123 O71 1.266(7) . ?
C123 O72 1.266(7) . ?
C124 O21 1.233(9) . ?
C124 O20 1.279(9) . ?
O1 V1 2.230(5) . ?
O1 V2 2.233(5) . ?
O2 V3 2.236(4) 4_575 ?
O2 V3 2.236(4) . ?
O3 V1 1.994(4) 4_575 ?
O3 V1 1.994(4) . ?
O4 V1 1.980(4) . ?
O4 V1 1.980(4) 4_575 ?
O5 V1 1.601(5) . ?
O6 V2 1.991(5) . ?
O6 V1 2.003(5) . ?
O7 V1 2.055(5) . ?
O8 V2 2.034(5) . ?
O9 V2 1.609(6) . ?
O10 V2 1.969(5) . ?
O10 V3 1.974(6) . ?
O11 V2 1.967(5) . ?
O11 V3 1.974(5) . ?
O12 V3 1.601(5) . ?
O13 V3 2.010(4) . ?
O13 V3 2.010(4) 4_575 ?
O14 V3 2.050(6) . ?
O15 V6 2.233(4) 4_575 ?
O15 V6 2.234(4) . ?
O16 V4 2.216(5) . ?
O16 V5 2.254(4) . ?
O17 V4 1.988(4) 4_575 ?
O17 V4 1.988(4) . ?
O18 V4 1.987(4) 4_575 ?
O18 V4 1.987(4) . ?
O19 V4 1.600(6) . ?
O20 V4 2.052(5) . ?
O21 V5 2.034(5) . ?
O22 V5 1.991(5) . ?
O22 V4 2.009(5) . ?
O23 V5 1.607(5) . ?
O24 V5 1.976(5) . ?
O24 V6 1.978(5) . ?
O25 V6 1.974(5) . ?
O25 V5 1.979(5) . ?
O26 V6 1.599(5) . ?
O27 V6 2.010(3) 4_575 ?
O27 V6 2.010(3) . ?
O28 V6 2.037(5) . ?
O29 V7 2.238(4) . ?
O29 V12 2.253(4) . ?
O30 V11 2.226(4) . ?
O30 V10 2.232(4) . ?
O31 V9 2.233(4) . ?
O31 V8 2.239(4) . ?
O32 V12 1.598(4) . ?
O33 V12 2.000(4) . ?
O33 V7 2.009(4) . ?
O34 V12 2.042(4) . ?
O35 V7 2.059(4) . ?
O36 V7 1.591(4) . ?
O37 V8 1.982(4) . ?
O37 V7 1.988(4) . ?
O38 V8 1.973(4) . ?
O38 V7 1.983(4) . ?
O39 V8 1.601(4) . ?
O40 V9 2.007(4) . ?
O40 V8 2.010(4) . ?
O41 V9 1.604(4) . ?
O42 V9 1.975(5) . ?
O42 V10 1.991(4) . ?
O43 V9 1.982(4) . ?
O43 V10 1.982(4) . ?
O44 V10 1.601(4) . ?
O45 V10 2.006(5) . ?
O45 V11 2.006(4) . ?
O46 V11 1.605(5) . ?
O47 V10 2.053(4) . ?
O48 V11 2.049(4) . ?
O49 V12 1.985(4) . ?
O49 V11 1.986(4) . ?
O50 V12 1.980(4) . ?
O50 V11 1.984(4) . ?
O51 V15 2.213(4) . ?
O51 V14 2.222(3) . ?
O52 V13 2.241(3) . ?
O52 V13 2.241(3) 4_575 ?
O53 V13 2.001(3) . ?
O53 V13 2.001(3) 4_575 ?
O54 V13 1.590(4) . ?
O55 V14 1.973(4) . ?
O55 V13 1.979(4) . ?
O56 V13 1.979(4) . ?
O56 V14 1.985(4) . ?
O57 V14 1.606(4) . ?
O58 V15 2.009(4) . ?
O58 V14 2.017(4) . ?
O59 V15 1.613(4) . ?
O60 V15 1.981(3) 4_575 ?
O60 V15 1.981(3) . ?
O61 V15 1.986(4) . ?
O61 V15 1.986(4) 4_575 ?
O62 V14 2.052(4) . ?
O63 V15 2.041(4) . ?
O64 V13 2.050(4) 4_575 ?
O65 V18 2.225(4) 4_575 ?
O65 V18 2.225(4) . ?
O66 V16 2.222(4) . ?
O66 V17 2.233(3) . ?
O67 V16 1.983(3) 4_575 ?
O67 V16 1.983(3) . ?
O68 V16 1.983(3) . ?
O68 V16 1.983(3) 4_575 ?
O69 V16 1.607(4) . ?
O70 V16 1.999(4) . ?
O70 V17 1.999(4) . ?
O71 V16 2.045(4) . ?
O72 V17 2.047(4) . ?
O73 V17 1.592(4) . ?
O74 V17 1.972(4) . ?
O74 V18 1.984(4) . ?
O75 V18 1.973(4) . ?
O75 V17 1.991(4) . ?
O76 V18 1.602(4) . ?
O77 V18 2.007(3) 4_575 ?
O77 V18 2.007(3) . ?
O78 V18 2.063(4) . ?
O79 V24 2.229(4) . ?
O79 V19 2.238(3) . ?
O80 V23 2.222(3) . ?
O80 V22 2.235(3) . ?
O81 V21 2.212(3) . ?
O81 V20 2.234(3) . ?
O82 V24 1.601(4) . ?
O83 V24 1.980(4) . ?
O83 V23 1.987(4) . ?
O84 V24 1.984(4) . ?
O84 V23 1.997(4) . ?
O85 V23 1.604(4) . ?
O86 V22 1.997(4) . ?
O86 V23 2.001(4) . ?
O87 V23 2.057(4) . ?
O88 V22 2.057(4) . ?
O89 V22 1.594(4) . ?
O90 V21 1.981(3) . ?
O90 V22 1.987(3) . ?
O91 V22 1.976(4) . ?
O91 V21 1.987(3) . ?
O92 V21 1.602(4) . ?
O93 V20 2.008(4) . ?
O93 V21 2.010(3) . ?
O94 V21 2.046(4) . ?
O95 V20 2.046(4) . ?
O96 V20 1.597(4) . ?
O97 V19 1.979(3) . ?
O97 V20 1.987(4) . ?
O98 V19 1.973(4) . ?
O98 V20 1.988(3) . ?
O99 V19 1.598(4) . ?
O100 V19 2.039(4) . ?
O101 V24 2.049(4) . ?
O102 V24 2.003(4) . ?
O102 V19 2.009(4) . ?
O103 V9 2.061(5) 4_575 ?
O104 V8 2.067(4) 4_575 ?
V1 V1 3.083(3) 4_575 ?
V2 V3 3.0859(19) . ?
V4 V4 3.082(3) 4_575 ?
V5 V6 3.0881(19) . ?
V7 V8 3.1018(15) . ?
V9 V10 3.0838(16) . ?
V11 V12 3.0863(15) . ?
V13 V14 3.0808(14) . ?
V15 V15 3.0704(19) 4_575 ?
V16 V16 3.0723(19) 4_575 ?
V17 V18 3.0762(16) . ?
V19 V20 3.0707(14) . ?
V21 V22 3.0807(13) . ?
V23 V24 3.0993(14) . ?
N1S C4S 1.457(10) . ?
N1S C2S 1.473(9) . ?
N1S C1S 1.474(11) . ?
N1S C3S 1.512(10) . ?
N2S C7S 1.452(11) . ?
N2S C5S 1.461(11) . ?
N2S C6S 1.487(10) . ?
N2S C8S 1.528(11) . ?
N3S C11S 1.477(8) . ?
N3S C10S 1.484(8) . ?
N3S C9S 1.502(8) . ?
N3S C12S 1.504(8) . ?
N4S C16S 1.345(13) . ?
N4S C13S 1.481(12) . ?
N4S C15S 1.534(14) . ?
N4S C14S 1.542(18) . ?

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
O2 P1 O1 111.4(2) . . ?
O2 P1 O1 111.4(2) . 4_575 ?
O1 P1 O1 110.8(4) . 4_575 ?
O2 P1 C22 110.5(3) . . ?
O1 P1 C22 106.2(2) . . ?
O1 P1 C22 106.2(2) 4_575 . ?
C23 C22 C23 114.7(11) 4_575 . ?
C23 C22 P1 122.6(6) 4_575 . ?
C23 C22 P1 122.6(6) . . ?
C22 C23 C24 123.5(12) . . ?
C25 C24 C23 119.9(17) . . ?
C24 C25 C24 118(2) . 4_575 ?
O14 C26 O14 126.6(11) 4_575 . ?
O14 C26 C27 116.6(6) 4_575 . ?
O14 C26 C27 116.6(6) . . ?
C28 C27 C28 119.2(11) . 4_575 ?
C28 C27 C26 120.4(6) . . ?
C28 C27 C26 120.4(6) 4_575 . ?
C29 C28 C27 120.3(9) . . ?
C28 C29 C30 121.4(9) . . ?
C29 C30 C29 117.4(11) . 4_575 ?
C29 C30 C31 121.3(5) . . ?
C29 C30 C31 121.3(5) 4_575 . ?
O28 C31 O28 124.6(10) 4_575 . ?
O28 C31 C30 117.7(5) 4_575 . ?
O28 C31 C30 117.7(5) . . ?
O7 C32 O8 125.7(7) . . ?
O7 C32 C33 116.7(7) . . ?
O8 C32 C33 117.6(7) . . ?
C38 C33 C34 119.2(7) . . ?
C38 C33 C32 121.1(7) . . ?
C34 C33 C32 119.7(7) . . ?
C33 C34 C35 120.1(7) . . ?
C36 C35 C34 119.6(7) . . ?
C37 C36 C35 117.9(7) . . ?
C37 C36 C39 122.4(6) . . ?
C35 C36 C39 119.7(7) . . ?
C38 C37 C36 121.4(7) . . ?
C37 C38 C33 121.5(7) . . ?
O103 C39 O104 125.8(6) . . ?
O103 C39 C36 117.2(6) . . ?
O104 C39 C36 117.1(6) . . ?
O15 P2 O16 111.7(2) . 4_575 ?
O15 P2 O16 111.7(2) . . ?
O16 P2 O16 111.6(4) 4_575 . ?
O15 P2 C40 107.8(3) . . ?
O16 P2 C40 106.89(17) 4_575 . ?
O16 P2 C40 106.89(17) . . ?
C41 C40 C41 111.9(9) . 4_575 ?
C41 C40 P2 124.1(5) . . ?
C41 C40 P2 124.1(5) 4_575 . ?
C40 C41 C42 125.6(11) . . ?
C43 C42 C41 118.3(15) . . ?
C42 C43 C42 120(2) 4_575 . ?
O29 P3 O31 111.8(2) . . ?
O29 P3 O30 110.8(2) . . ?
O31 P3 O30 111.6(2) . . ?
O29 P3 C44 107.7(2) . . ?
O31 P3 C44 106.2(2) . . ?
O30 P3 C44 108.6(2) . . ?
C45 C44 C49 120.0 . . ?
C45 C44 P3 119.5(4) . . ?
C49 C44 P3 120.4(4) . . ?
C44 C45 C46 120.0 . . ?
C45 C46 C47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C49 C48 C47 120.0 . . ?
C48 C49 C44 120.0 . . ?
O48 C50 O47 126.2(6) . . ?
O48 C50 C51 118.7(6) . . ?
O47 C50 C51 115.1(6) . . ?
C56 C51 C52 119.3(6) . . ?
C56 C51 C50 121.7(6) . . ?
C52 C51 C50 119.0(6) . . ?
C53 C52 C51 120.2(7) . . ?
C52 C53 C54 119.4(7) . . ?
C55 C54 C53 119.2(6) . . ?
C55 C54 C124 120.4(7) . . ?
C53 C54 C124 120.4(7) . . ?
C54 C55 C56 122.1(7) . . ?
C51 C56 C55 119.8(7) . . ?
O35 C57 O34 127.3(6) . . ?
O35 C57 C58 116.8(6) . . ?
O34 C57 C58 115.9(6) . . ?
C60 C58 C59 119.4(6) . . ?
C60 C58 C57 121.1(6) . . ?
C59 C58 C57 119.4(6) . . ?
C59 C59 C58 120.2(4) 4_575 . ?
C58 C60 C60 120.3(4) . 4_575 ?
O52 P4 O51 111.75(17) . . ?
O52 P4 O51 111.75(17) . 4_575 ?
O51 P4 O51 110.9(3) . 4_575 ?
O52 P4 C82 107.4(4) . . ?
O51 P4 C82 107.7(7) . . ?
O51 P4 C82 107.1(9) 4_575 . ?
C83 C82 C87 118.4(9) . . ?
C83 C82 P4 121.9(7) . . ?
C87 C82 P4 118.0(8) . . ?
C82 C83 C84 121.3(11) . . ?
C85 C84 C83 119.8(12) . . ?
C86 C85 C84 118.7(12) . . ?
C87 C86 C85 121.3(12) . . ?
C86 C87 C82 119.8(10) . . ?
O65 P5 O66 111.89(18) . . ?
O65 P5 O66 111.89(18) . 4_575 ?
O66 P5 O66 110.8(3) . 4_575 ?
O65 P5 C88 108.5(2) . . ?
O66 P5 C88 106.71(16) . . ?
O66 P5 C88 106.71(16) 4_575 . ?
C89 C88 C89 112.8(8) 4_575 . ?
C89 C88 P5 123.6(4) 4_575 . ?
C89 C88 P5 123.6(4) . . ?
C88 C89 C90 124.1(9) . . ?
C91 C90 C89 121.5(11) . . ?
C90 C91 C90 115.8(13) 4_575 . ?
O79 P6 O81 111.43(19) . . ?
O79 P6 O80 111.49(19) . . ?
O81 P6 O80 111.02(19) . . ?
O79 P6 C92 107.33(19) . . ?
O81 P6 C92 108.3(2) . . ?
O80 P6 C92 107.03(19) . . ?
C93 C92 C97 120.0 . . ?
C93 C92 P6 120.0(2) . . ?
C97 C92 P6 120.0(2) . . ?
C94 C93 C92 120.0 . . ?
C95 C94 C93 120.0 . . ?
C94 C95 C96 120.0 . . ?
C95 C96 C97 120.0 . . ?
C96 C97 C92 120.0 . . ?
O101 C98 O100 126.1(5) . . ?
O101 C98 C99 117.7(5) . . ?
O100 C98 C99 116.2(6) . . ?
C100 C99 C104 120.4(6) . . ?
C100 C99 C98 119.2(6) . . ?
C104 C99 C98 120.4(5) . . ?
C99 C100 C101 119.2(6) . . ?
C102 C101 C100 121.2(6) . . ?
C103 C102 C101 117.9(6) . . ?
C103 C102 C123 121.0(6) . . ?
C101 C102 C123 121.0(6) . . ?
C104 C103 C102 120.9(6) . . ?
C103 C104 C99 120.3(6) . . ?
O95 C105 O94 127.2(5) . . ?
O95 C105 C106 117.1(5) . . ?
O94 C105 C106 115.5(5) . . ?
C111 C106 C107 119.8(5) . . ?
C111 C106 C105 119.9(5) . . ?
C107 C106 C105 120.2(5) . . ?
C106 C107 C108 119.8(6) . . ?
C109 C108 C107 120.2(5) . . ?
C108 C109 C110 118.9(5) . . ?
C108 C109 C112 120.8(5) . . ?
C110 C109 C112 120.2(6) . . ?
C111 C110 C109 121.7(6) . . ?
C110 C111 C106 119.6(6) . . ?
O63 C112 O62 126.3(5) . . ?
O63 C112 C109 116.3(5) . . ?
O62 C112 C109 117.3(6) . . ?
O78 C113 O78 127.4(8) 4_575 . ?
O78 C113 C114 116.3(4) 4_575 . ?
O78 C113 C114 116.3(4) . . ?
C115 C114 C115 117.7(9) . 4_575 ?
C115 C114 C113 121.2(5) . . ?
C115 C114 C113 121.1(4) 4_575 . ?
C116 C115 C114 121.3(7) . . ?
C115 C116 C117 120.4(7) . . ?
C116 C117 C116 118.8(9) . 4_575 ?
C116 C117 C118 120.6(4) . . ?
C116 C117 C118 120.6(4) 4_575 . ?
O64 C118 O64 126.1(8) 4_575 . ?
O64 C118 C117 116.9(4) 4_575 . ?
O64 C118 C117 116.9(4) . . ?
O88 C119 O87 126.7(5) . . ?
O88 C119 C120 116.7(5) . . ?
O87 C119 C120 116.5(5) . . ?
C121 C120 C122 119.1(5) . . ?
C121 C120 C119 119.8(5) . . ?
C122 C120 C119 121.1(5) . . ?
C120 C121 C121 120.8(3) . 4_575 ?
C122 C122 C120 120.1(3) 4_575 . ?
O71 C123 O72 126.5(5) . . ?
O71 C123 C102 116.2(6) . . ?
O72 C123 C102 117.3(6) . . ?
O21 C124 O20 126.2(6) . . ?
O21 C124 C54 118.4(7) . . ?
O20 C124 C54 115.4(7) . . ?
P1 O1 V1 131.1(3) . . ?
P1 O1 V2 130.3(3) . . ?
V1 O1 V2 95.69(18) . . ?
P1 O2 V3 130.94(14) . 4_575 ?
P1 O2 V3 130.94(14) . . ?
V3 O2 V3 95.6(2) 4_575 . ?
C1 O3 V1 128.92(18) . 4_575 ?
C1 O3 V1 128.92(18) . . ?
V1 O3 V1 101.2(3) 4_575 . ?
C2 O4 V1 124.2(3) . . ?
C2 O4 V1 124.2(3) . 4_575 ?
V1 O4 V1 102.2(3) . 4_575 ?
C3 O6 V2 123.9(6) . . ?
C3 O6 V1 123.4(6) . . ?
V2 O6 V1 111.9(2) . . ?
C32 O7 V1 131.4(5) . . ?
C32 O8 V2 132.6(5) . . ?
C4 O10 V2 125.9(7) . . ?
C4 O10 V3 131.1(7) . . ?
V2 O10 V3 103.0(2) . . ?
C6 O11 V2 126.9(5) . . ?
C6 O11 V3 126.9(5) . . ?
V2 O11 V3 103.1(2) . . ?
C5 O13 V3 124.20(16) . . ?
C5 O13 V3 124.21(16) . 4_575 ?
V3 O13 V3 111.1(3) . 4_575 ?
C26 O14 V3 131.4(7) . . ?
P2 O15 V6 130.53(16) . 4_575 ?
P2 O15 V6 130.53(16) . . ?
V6 O15 V6 95.9(2) 4_575 . ?
P2 O16 V4 130.7(3) . . ?
P2 O16 V5 130.7(3) . . ?
V4 O16 V5 95.70(17) . . ?
C11 O17 V4 128.55(18) . 4_575 ?
C11 O17 V4 128.55(17) . . ?
V4 O17 V4 101.7(3) 4_575 . ?
C7 O18 V4 122.2(3) . 4_575 ?
C7 O18 V4 122.2(3) . . ?
V4 O18 V4 101.7(2) 4_575 . ?
C124 O20 V4 131.7(5) . . ?
C124 O21 V5 132.4(5) . . ?
C8 O22 V5 123.2(6) . . ?
C8 O22 V4 121.2(6) . . ?
V5 O22 V4 111.9(2) . . ?
C9 O24 V5 126.2(6) . . ?
C9 O24 V6 130.4(5) . . ?
V5 O24 V6 102.7(2) . . ?
C12 O25 V6 129.1(6) . . ?
C12 O25 V5 125.6(6) . . ?
V6 O25 V5 102.7(2) . . ?
C10 O27 V6 124.26(14) . 4_575 ?
C10 O27 V6 124.25(14) . . ?
V6 O27 V6 111.2(3) 4_575 . ?
C31 O28 V6 133.2(6) . . ?
P3 O29 V7 131.0(2) . . ?
P3 O29 V12 130.9(2) . . ?
V7 O29 V12 95.15(14) . . ?
P3 O30 V11 131.2(2) . . ?
P3 O30 V10 130.9(2) . . ?
V11 O30 V10 95.67(15) . . ?
P3 O31 V9 130.2(2) . . ?
P3 O31 V8 130.5(2) . . ?
V9 O31 V8 95.85(14) . . ?
C15 O33 V12 123.3(5) . . ?
C15 O33 V7 124.6(4) . . ?
V12 O33 V7 111.57(19) . . ?
C57 O34 V12 131.7(4) . . ?
C57 O35 V7 131.0(4) . . ?
C20 O37 V8 129.0(4) . . ?
C20 O37 V7 128.1(4) . . ?
V8 O37 V7 102.76(18) . . ?
C16 O38 V8 123.2(4) . . ?
C16 O38 V7 124.6(4) . . ?
V8 O38 V7 103.28(18) . . ?
C17 O40 V9 123.5(4) . . ?
C17 O40 V8 123.1(4) . . ?
V9 O40 V8 111.40(18) . . ?
C18 O42 V9 124.0(4) . . ?
C18 O42 V10 127.3(4) . . ?
V9 O42 V10 102.07(18) . . ?
C21 O43 V9 127.9(5) . . ?
C21 O43 V10 125.3(5) . . ?
V9 O43 V10 102.14(18) . . ?
C13 O45 V10 124.7(5) . . ?
C13 O45 V11 121.9(5) . . ?
V10 O45 V11 110.87(19) . . ?
C50 O47 V10 131.5(4) . . ?
C50 O48 V11 132.1(4) . . ?
C14 O49 V12 125.4(4) . . ?
C14 O49 V11 125.8(4) . . ?
V12 O49 V11 101.99(17) . . ?
C19 O50 V12 127.2(5) . . ?
C19 O50 V11 126.7(4) . . ?
V12 O50 V11 102.26(17) . . ?
P4 O51 V15 131.0(2) . . ?
P4 O51 V14 130.2(2) . . ?
V15 O51 V14 96.19(13) . . ?
P4 O52 V13 130.71(12) . . ?
P4 O52 V13 130.71(12) . 4_575 ?
V13 O52 V13 95.06(18) . 4_575 ?
C61 O53 V13 122.60(18) . . ?
C61 O53 V13 122.60(19) . 4_575 ?
V13 O53 V13 111.3(2) . 4_575 ?
C62 O55 V14 125.7(5) . . ?
C62 O55 V13 128.9(5) . . ?
V14 O55 V13 102.45(17) . . ?
C65 O56 V13 128.0(5) . . ?
C65 O56 V14 126.9(4) . . ?
V13 O56 V14 102.00(17) . . ?
C63 O58 V15 118.6(5) . . ?
C63 O58 V14 119.5(5) . . ?
V15 O58 V14 110.18(17) . . ?
C64 O60 V15 124.8(3) . 4_575 ?
C64 O60 V15 124.8(3) . . ?
V15 O60 V15 101.6(2) 4_575 . ?
C66 O61 V15 125.5(2) . . ?
C66 O61 V15 125.5(2) . 4_575 ?
V15 O61 V15 101.3(2) . 4_575 ?
C112 O62 V14 130.6(4) . . ?
C112 O63 V15 132.3(4) . . ?
C118 O64 V13 131.2(4) . 4_575 ?
P5 O65 V18 130.50(13) . 4_575 ?
P5 O65 V18 130.49(13) . . ?
V18 O65 V18 96.1(2) 4_575 . ?
P5 O66 V16 131.0(2) . . ?
P5 O66 V17 130.0(2) . . ?
V16 O66 V17 95.80(13) . . ?
C72 O67 V16 129.16(13) . 4_575 ?
C72 O67 V16 129.16(13) . . ?
V16 O67 V16 101.5(2) 4_575 . ?
C71 O68 V16 124.4(3) . . ?
C71 O68 V16 124.4(3) . 4_575 ?
V16 O68 V16 101.5(2) . 4_575 ?
C70 O70 V16 121.7(5) . . ?
C70 O70 V17 124.0(4) . . ?
V16 O70 V17 111.52(18) . . ?
C123 O71 V16 131.8(4) . . ?
C123 O72 V17 131.2(4) . . ?
C68 O74 V17 126.5(7) . . ?
C68 O74 V18 129.4(7) . . ?
V17 O74 V18 102.11(17) . . ?
C69 O75 V18 125.2(4) . . ?
C69 O75 V17 126.0(4) . . ?
V18 O75 V17 101.81(17) . . ?
C67 O77 V18 121.4(3) . 4_575 ?
C67 O77 V18 121.4(3) . . ?
V18 O77 V18 111.0(3) 4_575 . ?
C113 O78 V18 131.0(5) . . ?
P6 O79 V24 130.6(2) . . ?
P6 O79 V19 130.4(2) . . ?
V24 O79 V19 95.65(13) . . ?
P6 O80 V23 130.90(19) . . ?
P6 O80 V22 130.4(2) . . ?
V23 O80 V22 95.91(13) . . ?
P6 O81 V21 131.0(2) . . ?
P6 O81 V20 130.73(19) . . ?
V21 O81 V20 96.05(12) . . ?
C74 O83 V24 123.9(4) . . ?
C74 O83 V23 124.8(4) . . ?
V24 O83 V23 102.77(16) . . ?
C80 O84 V24 128.5(4) . . ?
C80 O84 V23 129.1(4) . . ?
V24 O84 V23 102.26(16) . . ?
C75 O86 V22 121.6(5) . . ?
C75 O86 V23 125.0(5) . . ?
V22 O86 V23 111.77(17) . . ?
C119 O87 V23 130.9(4) . . ?
C119 O88 V22 132.5(4) . . ?
C76 O90 V21 125.0(3) . . ?
C76 O90 V22 126.2(3) . . ?
V21 O90 V22 101.89(14) . . ?
C79 O91 V22 126.9(4) . . ?
C79 O91 V21 125.1(4) . . ?
V22 O91 V21 102.02(15) . . ?
C81 O93 V20 122.8(4) . . ?
C81 O93 V21 121.2(4) . . ?
V20 O93 V21 110.76(15) . . ?
C105 O94 V21 131.2(4) . . ?
C105 O95 V20 131.0(4) . . ?
C77 O97 V19 122.7(4) . . ?
C77 O97 V20 124.3(4) . . ?
V19 O97 V20 101.45(15) . . ?
C78 O98 V19 125.5(4) . . ?
C78 O98 V20 124.6(4) . . ?
V19 O98 V20 101.65(15) . . ?
C98 O100 V19 131.7(4) . . ?
C98 O101 V24 131.4(4) . . ?
C73 O102 V24 124.0(4) . . ?
C73 O102 V19 122.5(4) . . ?
V24 O102 V19 111.20(16) . . ?
C39 O103 V9 132.2(4) . 4_575 ?
C39 O104 V8 131.6(4) . 4_575 ?
O5 V1 O4 99.8(3) . . ?
O5 V1 O3 103.6(3) . . ?
O4 V1 O3 78.3(2) . . ?
O5 V1 O6 98.4(3) . . ?
O4 V1 O6 95.7(2) . . ?
O3 V1 O6 157.9(3) . . ?
O5 V1 O7 95.4(3) . . ?
O4 V1 O7 162.2(2) . . ?
O3 V1 O7 89.3(2) . . ?
O6 V1 O7 91.2(2) . . ?
O5 V1 O1 171.1(3) . . ?
O4 V1 O1 84.4(2) . . ?
O3 V1 O1 84.9(2) . . ?
O6 V1 O1 73.28(19) . . ?
O7 V1 O1 81.90(19) . . ?
O5 V1 V1 105.6(2) . 4_575 ?
O4 V1 V1 38.88(14) . 4_575 ?
O3 V1 V1 39.39(15) . 4_575 ?
O6 V1 V1 130.90(15) . 4_575 ?
O7 V1 V1 127.38(16) . 4_575 ?
O1 V1 V1 82.59(13) . 4_575 ?
O9 V2 O11 102.5(3) . . ?
O9 V2 O10 99.2(3) . . ?
O11 V2 O10 77.0(2) . . ?
O9 V2 O6 98.2(3) . . ?
O11 V2 O6 159.0(2) . . ?
O10 V2 O6 96.3(2) . . ?
O9 V2 O8 95.5(3) . . ?
O11 V2 O8 90.5(2) . . ?
O10 V2 O8 162.4(2) . . ?
O6 V2 O8 91.1(2) . . ?
O9 V2 O1 170.9(3) . . ?
O11 V2 O1 86.09(19) . . ?
O10 V2 O1 85.6(2) . . ?
O6 V2 O1 73.44(19) . . ?
O8 V2 O1 81.23(19) . . ?
O9 V2 V3 105.7(2) . . ?
O11 V2 V3 38.53(15) . . ?
O10 V2 V3 38.55(16) . . ?
O6 V2 V3 130.95(16) . . ?
O8 V2 V3 127.38(16) . . ?
O1 V2 V3 82.92(12) . . ?
O12 V3 O11 103.1(3) . . ?
O12 V3 O10 100.7(3) . . ?
O11 V3 O10 76.8(2) . . ?
O12 V3 O13 97.9(3) . . ?
O11 V3 O13 158.8(2) . . ?
O10 V3 O13 96.2(3) . . ?
O12 V3 O14 94.5(3) . . ?
O11 V3 O14 89.9(2) . . ?
O10 V3 O14 161.6(2) . . ?
O13 V3 O14 91.9(3) . . ?
O12 V3 O2 170.4(3) . . ?
O11 V3 O2 85.74(19) . . ?
O10 V3 O2 85.1(2) . . ?
O13 V3 O2 73.6(2) . . ?
O14 V3 O2 81.4(2) . . ?
O12 V3 V2 107.0(2) . . ?
O11 V3 V2 38.38(15) . . ?
O10 V3 V2 38.45(16) . . ?
O13 V3 V2 130.7(2) . . ?
O14 V3 V2 126.62(16) . . ?
O2 V3 V2 82.36(13) . . ?
O19 V4 O18 99.4(3) . . ?
O19 V4 O17 101.6(3) . . ?
O18 V4 O17 78.29(18) . . ?
O19 V4 O22 99.4(2) . . ?
O18 V4 O22 95.8(2) . . ?
O17 V4 O22 158.9(3) . . ?
O19 V4 O20 96.2(2) . . ?
O18 V4 O20 162.0(2) . . ?
O17 V4 O20 89.89(19) . . ?
O22 V4 O20 90.4(2) . . ?
O19 V4 O16 172.3(2) . . ?
O18 V4 O16 84.5(2) . . ?
O17 V4 O16 85.6(2) . . ?
O22 V4 O16 73.57(18) . . ?
O20 V4 O16 81.06(18) . . ?
O19 V4 V4 104.5(2) . 4_575 ?
O18 V4 V4 39.15(12) . 4_575 ?
O17 V4 V4 39.16(13) . 4_575 ?
O22 V4 V4 131.34(14) . 4_575 ?
O20 V4 V4 127.47(14) . 4_575 ?
O16 V4 V4 82.77(12) . 4_575 ?
O23 V5 O24 100.4(2) . . ?
O23 V5 O25 103.7(3) . . ?
O24 V5 O25 77.2(2) . . ?
O23 V5 O22 98.3(3) . . ?
O24 V5 O22 95.2(2) . . ?
O25 V5 O22 157.7(2) . . ?
O23 V5 O21 95.1(2) . . ?
O24 V5 O21 161.9(2) . . ?
O25 V5 O21 90.1(2) . . ?
O22 V5 O21 91.8(2) . . ?
O23 V5 O16 170.3(3) . . ?
O24 V5 O16 85.15(18) . . ?
O25 V5 O16 85.26(18) . . ?
O22 V5 O16 73.08(18) . . ?
O21 V5 O16 80.92(17) . . ?
O23 V5 V6 107.1(2) . . ?
O24 V5 V6 38.67(15) . . ?
O25 V5 V6 38.58(13) . . ?
O22 V5 V6 129.72(15) . . ?
O21 V5 V6 126.99(16) . . ?
O16 V5 V6 82.18(12) . . ?
O26 V6 O25 103.4(2) . . ?
O26 V6 O24 100.0(3) . . ?
O25 V6 O24 77.2(2) . . ?
O26 V6 O27 97.4(2) . . ?
O25 V6 O27 159.0(2) . . ?
O24 V6 O27 96.8(3) . . ?
O26 V6 O28 94.7(3) . . ?
O25 V6 O28 90.0(2) . . ?
O24 V6 O28 162.31(19) . . ?
O27 V6 O28 90.8(3) . . ?
O26 V6 O15 169.8(2) . . ?
O25 V6 O15 85.81(17) . . ?
O24 V6 O15 86.3(2) . . ?
O27 V6 O15 73.67(18) . . ?
O28 V6 O15 80.6(2) . . ?
O26 V6 V5 106.7(2) . . ?
O25 V6 V5 38.68(15) . . ?
O24 V6 V5 38.62(13) . . ?
O27 V6 V5 131.5(2) . . ?
O28 V6 V5 127.10(15) . . ?
O15 V6 V5 83.24(14) . . ?
O36 V7 O38 100.4(2) . . ?
O36 V7 O37 103.7(2) . . ?
O38 V7 O37 76.70(16) . . ?
O36 V7 O33 97.4(2) . . ?
O38 V7 O33 95.68(18) . . ?
O37 V7 O33 158.49(17) . . ?
O36 V7 O35 94.5(2) . . ?
O38 V7 O35 162.17(18) . . ?
O37 V7 O35 90.39(17) . . ?
O33 V7 O35 91.97(18) . . ?
O36 V7 O29 169.8(2) . . ?
O38 V7 O29 85.38(15) . . ?
O37 V7 O29 85.74(16) . . ?
O33 V7 O29 73.50(15) . . ?
O35 V7 O29 81.38(16) . . ?
O36 V7 V8 107.36(19) . . ?
O38 V7 V8 38.24(12) . . ?
O37 V7 V8 38.54(11) . . ?
O33 V7 V8 129.99(12) . . ?
O35 V7 V8 127.29(14) . . ?
O29 V7 V8 82.43(10) . . ?
O39 V8 O38 100.4(2) . . ?
O39 V8 O37 103.3(2) . . ?
O38 V8 O37 77.09(17) . . ?
O39 V8 O40 97.8(2) . . ?
O38 V8 O40 94.64(18) . . ?
O37 V8 O40 158.42(17) . . ?
O39 V8 O104 94.6(2) . 4_575 ?
O38 V8 O104 162.70(16) . 4_575 ?
O37 V8 O104 91.14(17) . 4_575 ?
O40 V8 O104 91.84(18) . 4_575 ?
O39 V8 O31 169.9(2) . . ?
O38 V8 O31 85.46(15) . . ?
O37 V8 O31 86.02(15) . . ?
O40 V8 O31 73.35(15) . . ?
O104 V8 O31 81.05(15) 4_575 . ?
O39 V8 V7 107.09(17) . . ?
O38 V8 V7 38.48(11) . . ?
O37 V8 V7 38.69(12) . . ?
O40 V8 V7 129.28(14) . . ?
O104 V8 V7 128.08(12) 4_575 . ?
O31 V8 V7 82.64(10) . . ?
O41 V9 O42 99.1(2) . . ?
O41 V9 O43 102.6(2) . . ?
O42 V9 O43 78.06(17) . . ?
O41 V9 O40 98.5(2) . . ?
O42 V9 O40 95.53(19) . . ?
O43 V9 O40 158.66(17) . . ?
O41 V9 O103 95.1(2) . 4_575 ?
O42 V9 O103 163.11(17) . 4_575 ?
O43 V9 O103 90.04(18) . 4_575 ?
O40 V9 O103 91.29(19) . 4_575 ?
O41 V9 O31 171.2(2) . . ?
O42 V9 O31 85.62(16) . . ?
O43 V9 O31 85.61(15) . . ?
O40 V9 O31 73.54(15) . . ?
O103 V9 O31 81.51(16) 4_575 . ?
O41 V9 V10 105.19(19) . . ?
O42 V9 V10 39.15(12) . . ?
O43 V9 V10 38.94(13) . . ?
O40 V9 V10 130.94(14) . . ?
O103 V9 V10 127.61(13) 4_575 . ?
O31 V9 V10 83.14(10) . . ?
O44 V10 O43 102.3(2) . . ?
O44 V10 O42 100.9(2) . . ?
O43 V10 O42 77.68(17) . . ?
O44 V10 O45 98.7(2) . . ?
O43 V10 O45 158.93(17) . . ?
O42 V10 O45 96.08(18) . . ?
O44 V10 O47 94.3(2) . . ?
O43 V10 O47 89.55(18) . . ?
O42 V10 O47 161.90(18) . . ?
O45 V10 O47 91.32(19) . . ?
O44 V10 O30 171.2(2) . . ?
O43 V10 O30 85.68(16) . . ?
O42 V10 O30 84.42(15) . . ?
O45 V10 O30 73.62(15) . . ?
O47 V10 O30 81.85(16) . . ?
O44 V10 V9 106.1(2) . . ?
O43 V10 V9 38.93(11) . . ?
O42 V10 V9 38.78(13) . . ?
O45 V10 V9 131.20(13) . . ?
O47 V10 V9 126.96(14) . . ?
O30 V10 V9 82.44(11) . . ?
O46 V11 O50 101.9(2) . . ?
O46 V11 O49 101.4(2) . . ?
O50 V11 O49 77.78(16) . . ?
O46 V11 O45 98.5(2) . . ?
O50 V11 O45 159.27(18) . . ?
O49 V11 O45 94.59(17) . . ?
O46 V11 O48 94.2(2) . . ?
O50 V11 O48 90.24(18) . . ?
O49 V11 O48 161.97(18) . . ?
O45 V11 O48 92.03(18) . . ?
O46 V11 O30 170.7(2) . . ?
O50 V11 O30 86.25(16) . . ?
O49 V11 O30 84.56(16) . . ?
O45 V11 O30 73.76(16) . . ?
O48 V11 O30 81.22(16) . . ?
O46 V11 V12 106.43(18) . . ?
O50 V11 V12 38.83(11) . . ?
O49 V11 V12 38.99(11) . . ?
O45 V11 V12 130.17(13) . . ?
O48 V11 V12 127.34(14) . . ?
O30 V11 V12 82.71(10) . . ?
O32 V12 O50 104.0(2) . . ?
O32 V12 O49 100.6(2) . . ?
O50 V12 O49 77.89(16) . . ?
O32 V12 O33 97.8(2) . . ?
O50 V12 O33 158.04(18) . . ?
O49 V12 O33 95.51(17) . . ?
O32 V12 O34 94.6(2) . . ?
O50 V12 O34 88.91(17) . . ?
O49 V12 O34 161.85(18) . . ?
O33 V12 O34 92.16(18) . . ?
O32 V12 O29 170.0(2) . . ?
O50 V12 O29 85.17(16) . . ?
O49 V12 O29 85.18(15) . . ?
O33 V12 O29 73.33(15) . . ?
O34 V12 O29 81.29(15) . . ?
O32 V12 V11 107.24(17) . . ?
O50 V12 V11 38.92(11) . . ?
O49 V12 V11 39.01(11) . . ?
O33 V12 V11 130.51(12) . . ?
O34 V12 V11 126.34(14) . . ?
O29 V12 V11 82.40(10) . . ?
O54 V13 O55 100.1(2) . . ?
O54 V13 O56 103.5(2) . . ?
O55 V13 O56 77.77(15) . . ?
O54 V13 O53 99.0(2) . . ?
O55 V13 O53 95.2(2) . . ?
O56 V13 O53 157.31(17) . . ?
O54 V13 O64 95.2(2) . 4_575 ?
O55 V13 O64 161.74(16) . 4_575 ?
O56 V13 O64 88.97(17) . 4_575 ?
O53 V13 O64 92.3(2) . 4_575 ?
O54 V13 O52 171.7(2) . . ?
O55 V13 O52 84.48(16) . . ?
O56 V13 O52 84.19(14) . . ?
O53 V13 O52 73.60(16) . . ?
O64 V13 O52 81.72(17) 4_575 . ?
O54 V13 V14 105.49(19) . . ?
O55 V13 V14 38.71(10) . . ?
O56 V13 V14 39.06(12) . . ?
O53 V13 V14 130.32(17) . . ?
O64 V13 V14 126.84(12) 4_575 . ?
O52 V13 V14 82.40(10) . . ?
O57 V14 O55 99.90(19) . . ?
O57 V14 O56 101.9(2) . . ?
O55 V14 O56 77.78(16) . . ?
O57 V14 O58 98.2(2) . . ?
O55 V14 O58 95.27(16) . . ?
O56 V14 O58 159.56(15) . . ?
O57 V14 O62 95.53(19) . . ?
O55 V14 O62 162.47(16) . . ?
O56 V14 O62 90.99(17) . . ?
O58 V14 O62 90.68(17) . . ?
O57 V14 O51 171.9(2) . . ?
O55 V14 O51 83.91(14) . . ?
O56 V14 O51 85.84(14) . . ?
O58 V14 O51 74.24(14) . . ?
O62 V14 O51 81.86(14) . . ?
O57 V14 V13 104.36(17) . . ?
O55 V14 V13 38.84(12) . . ?
O56 V14 V13 38.94(11) . . ?
O58 V14 V13 131.19(11) . . ?
O62 V14 V13 128.53(13) . . ?
O51 V14 V13 83.09(9) . . ?
O59 V15 O60 99.4(2) . . ?
O59 V15 O61 101.9(2) . . ?
O60 V15 O61 78.55(17) . . ?
O59 V15 O58 98.4(2) . . ?
O60 V15 O58 97.44(17) . . ?
O61 V15 O58 159.7(2) . . ?
O59 V15 O63 95.8(2) . . ?
O60 V15 O63 161.97(18) . . ?
O61 V15 O63 88.93(17) . . ?
O58 V15 O63 89.82(16) . . ?
O59 V15 O51 172.5(2) . . ?
O60 V15 O51 84.28(19) . . ?
O61 V15 O51 85.21(18) . . ?
O58 V15 O51 74.59(14) . . ?
O63 V15 O51 81.77(15) . . ?
O59 V15 V15 104.28(18) . 4_575 ?
O60 V15 V15 39.19(12) . 4_575 ?
O61 V15 V15 39.37(12) . 4_575 ?
O58 V15 V15 133.29(11) . 4_575 ?
O63 V15 V15 126.97(11) . 4_575 ?
O51 V15 V15 82.74(9) . 4_575 ?
O69 V16 O68 99.4(2) . . ?
O69 V16 O67 102.6(2) . . ?
O68 V16 O67 78.42(17) . . ?
O69 V16 O70 98.2(2) . . ?
O68 V16 O70 94.60(18) . . ?
O67 V16 O70 158.8(2) . . ?
O69 V16 O71 95.3(2) . . ?
O68 V16 O71 163.11(19) . . ?
O67 V16 O71 90.38(17) . . ?
O70 V16 O71 91.40(17) . . ?
O69 V16 O66 170.96(19) . . ?
O68 V16 O66 85.2(2) . . ?
O67 V16 O66 85.88(19) . . ?
O70 V16 O66 73.55(15) . . ?
O71 V16 O66 81.37(15) . . ?
O69 V16 V16 105.68(16) . 4_575 ?
O68 V16 V16 39.23(12) . 4_575 ?
O67 V16 V16 39.23(12) . 4_575 ?
O70 V16 V16 130.15(12) . 4_575 ?
O71 V16 V16 128.04(12) . 4_575 ?
O66 V16 V16 82.83(9) . 4_575 ?
O73 V17 O74 100.3(2) . . ?
O73 V17 O75 102.6(2) . . ?
O74 V17 O75 77.96(17) . . ?
O73 V17 O70 98.9(2) . . ?
O74 V17 O70 95.44(18) . . ?
O75 V17 O70 158.30(15) . . ?
O73 V17 O72 94.2(2) . . ?
O74 V17 O72 162.83(16) . . ?
O75 V17 O72 89.93(17) . . ?
O70 V17 O72 91.41(18) . . ?
O73 V17 O66 171.1(2) . . ?
O74 V17 O66 85.00(15) . . ?
O75 V17 O66 85.46(14) . . ?
O70 V17 O66 73.30(14) . . ?
O72 V17 O66 81.92(14) . . ?
O73 V17 V18 105.54(19) . . ?
O74 V17 V18 39.09(12) . . ?
O75 V17 V18 38.88(11) . . ?
O70 V17 V18 130.91(12) . . ?
O72 V17 V18 127.55(13) . . ?
O66 V17 V18 83.08(10) . . ?
O76 V18 O75 102.6(2) . . ?
O76 V18 O74 99.4(2) . . ?
O75 V18 O74 78.09(17) . . ?
O76 V18 O77 98.0(2) . . ?
O75 V18 O77 159.17(18) . . ?
O74 V18 O77 95.7(2) . . ?
O76 V18 O78 95.5(2) . . ?
O75 V18 O78 90.34(17) . . ?
O74 V18 O78 162.77(17) . . ?
O77 V18 O78 90.6(2) . . ?
O76 V18 O65 171.3(2) . . ?
O75 V18 O65 85.69(15) . . ?
O74 V18 O65 84.50(18) . . ?
O77 V18 O65 73.85(17) . . ?
O78 V18 O65 81.92(18) . . ?
O76 V18 V17 105.02(19) . . ?
O75 V18 V17 39.30(12) . . ?
O74 V18 V17 38.81(11) . . ?
O77 V18 V17 131.18(18) . . ?
O78 V18 V17 128.23(13) . . ?
O65 V18 V17 82.89(12) . . ?
O99 V19 O98 101.9(2) . . ?
O99 V19 O97 99.69(19) . . ?
O98 V19 O97 78.70(14) . . ?
O99 V19 O102 99.1(2) . . ?
O98 V19 O102 158.87(15) . . ?
O97 V19 O102 95.31(16) . . ?
O99 V19 O100 95.68(19) . . ?
O98 V19 O100 88.63(16) . . ?
O97 V19 O100 161.78(15) . . ?
O102 V19 O100 91.85(17) . . ?
O99 V19 O79 171.6(2) . . ?
O98 V19 O79 85.82(14) . . ?
O97 V19 O79 84.89(13) . . ?
O102 V19 O79 73.41(13) . . ?
O100 V19 O79 81.13(14) . . ?
O99 V19 V20 104.99(17) . . ?
O98 V19 V20 39.34(10) . . ?
O97 V19 V20 39.37(10) . . ?
O102 V19 V20 131.08(12) . . ?
O100 V19 V20 126.49(12) . . ?
O79 V19 V20 83.02(9) . . ?
O96 V20 O97 99.64(19) . . ?
O96 V20 O98 101.72(19) . . ?
O97 V20 O98 78.16(15) . . ?
O96 V20 O93 98.50(18) . . ?
O97 V20 O93 95.93(15) . . ?
O98 V20 O93 159.61(15) . . ?
O96 V20 O95 95.95(19) . . ?
O97 V20 O95 161.86(15) . . ?
O98 V20 O95 89.68(15) . . ?
O93 V20 O95 90.84(15) . . ?
O96 V20 O81 171.73(18) . . ?
O97 V20 O81 83.88(14) . . ?
O98 V20 O81 86.30(13) . . ?
O93 V20 O81 73.61(13) . . ?
O95 V20 O81 81.92(14) . . ?
O96 V20 V19 104.77(16) . . ?
O97 V20 V19 39.18(10) . . ?
O98 V20 V19 39.00(11) . . ?
O93 V20 V19 131.73(12) . . ?
O95 V20 V19 127.11(11) . . ?
O81 V20 V19 82.71(9) . . ?
O92 V21 O90 100.86(18) . . ?
O92 V21 O91 101.57(18) . . ?
O90 V21 O91 77.95(14) . . ?
O92 V21 O93 98.29(17) . . ?
O90 V21 O93 95.05(15) . . ?
O91 V21 O93 159.85(15) . . ?
O92 V21 O94 94.95(18) . . ?
O90 V21 O94 161.77(15) . . ?
O91 V21 O94 90.10(15) . . ?
O93 V21 O94 91.57(15) . . ?
O92 V21 O81 171.07(18) . . ?
O90 V21 O81 84.65(14) . . ?
O91 V21 O81 86.39(13) . . ?
O93 V21 O81 74.07(13) . . ?
O94 V21 O81 80.87(14) . . ?
O92 V21 V22 105.78(15) . . ?
O90 V21 V22 39.12(9) . . ?
O91 V21 V22 38.86(10) . . ?
O93 V21 V22 130.88(11) . . ?
O94 V21 V22 127.20(11) . . ?
O81 V21 V22 82.94(9) . . ?
O89 V22 O91 103.58(19) . . ?
O89 V22 O90 99.90(17) . . ?
O91 V22 O90 78.06(14) . . ?
O89 V22 O86 98.30(19) . . ?
O91 V22 O86 158.01(15) . . ?
O90 V22 O86 96.26(15) . . ?
O89 V22 O88 95.24(18) . . ?
O91 V22 O88 88.93(15) . . ?
O90 V22 O88 161.96(15) . . ?
O86 V22 O88 91.17(16) . . ?
O89 V22 O80 170.47(19) . . ?
O91 V22 O80 85.31(13) . . ?
O90 V22 O80 85.16(13) . . ?
O86 V22 O80 72.99(14) . . ?
O88 V22 O80 81.33(14) . . ?
O89 V22 V21 106.47(15) . . ?
O91 V22 V21 39.12(10) . . ?
O90 V22 V21 38.98(10) . . ?
O86 V22 V21 131.14(11) . . ?
O88 V22 V21 126.57(12) . . ?
O80 V22 V21 82.56(9) . . ?
O85 V23 O83 99.96(19) . . ?
O85 V23 O84 104.3(2) . . ?
O83 V23 O84 77.22(15) . . ?
O85 V23 O86 97.3(2) . . ?
O83 V23 O86 95.39(16) . . ?
O84 V23 O86 158.05(16) . . ?
O85 V23 O87 94.93(19) . . ?
O83 V23 O87 162.69(16) . . ?
O84 V23 O87 90.63(15) . . ?
O86 V23 O87 91.39(16) . . ?
O85 V23 O80 169.8(2) . . ?
O83 V23 O80 84.81(14) . . ?
O84 V23 O80 85.47(14) . . ?
O86 V23 O80 73.19(14) . . ?
O87 V23 O80 81.94(14) . . ?
O85 V23 V24 106.88(18) . . ?
O83 V23 V24 38.53(11) . . ?
O84 V23 V24 38.73(10) . . ?
O86 V23 V24 130.09(11) . . ?
O87 V23 V24 127.89(12) . . ?
O80 V23 V24 82.45(9) . . ?
O82 V24 O83 100.4(2) . . ?
O82 V24 O84 102.7(2) . . ?
O83 V24 O84 77.67(15) . . ?
O82 V24 O102 98.3(2) . . ?
O83 V24 O102 94.08(16) . . ?
O84 V24 O102 158.52(16) . . ?
O82 V24 O101 94.5(2) . . ?
O83 V24 O101 162.82(15) . . ?
O84 V24 O101 90.92(16) . . ?
O102 V24 O101 92.04(16) . . ?
O82 V24 O79 170.72(19) . . ?
O83 V24 O79 85.10(14) . . ?
O84 V24 O79 85.73(14) . . ?
O102 V24 O79 73.72(14) . . ?
O101 V24 O79 81.23(14) . . ?
O82 V24 V23 106.22(17) . . ?
O83 V24 V23 38.70(10) . . ?
O84 V24 V23 39.01(11) . . ?
O102 V24 V23 129.27(12) . . ?
O101 V24 V23 128.33(12) . . ?
O79 V24 V23 82.77(9) . . ?
C4S N1S C2S 107.1(6) . . ?
C4S N1S C1S 112.8(7) . . ?
C2S N1S C1S 108.8(6) . . ?
C4S N1S C3S 108.6(6) . . ?
C2S N1S C3S 109.7(6) . . ?
C1S N1S C3S 109.8(7) . . ?
C7S N2S C5S 110.2(8) . . ?
C7S N2S C6S 111.1(8) . . ?
C5S N2S C6S 108.3(7) . . ?
C7S N2S C8S 109.3(8) . . ?
C5S N2S C8S 109.7(8) . . ?
C6S N2S C8S 108.1(7) . . ?
C11S N3S C10S 110.0(5) . . ?
C11S N3S C9S 109.3(5) . . ?
C10S N3S C9S 109.7(5) . . ?
C11S N3S C12S 107.9(5) . . ?
C10S N3S C12S 109.4(5) . . ?
C9S N3S C12S 110.5(5) . . ?
C16S N4S C13S 106.5(9) . . ?
C16S N4S C15S 113.1(10) . . ?
C13S N4S C15S 106.0(9) . . ?
C16S N4S C14S 118.4(12) . . ?
C13S N4S C14S 106.9(10) . . ?
C15S N4S C14S 105.2(11) . . ?

_refine_diff_density_max         0.984
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.078


