# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2320775'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT230_8                   
;
PROBLEM: Hirshfeld Test Diff for    C92      --C93      .        7.9 s.u.  
RESPONSE: Possibly some unresolved disorder in this Pr group. Was not
worth modelling.
;
_vrf_PLAT241_8                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C87 Check 
RESPONSE: Part of a disordered Pr group. Restraints were applied.
;
_vrf_PLAT420_8                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check 
RESPONSE: OH hydrogens are probably making H-bonds with squeezed
MeCNs of crystallisation as they point away from the carboxylate oxygens.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H188 K0.30 O48 V8, 8(C2 H3 N)'
_chemical_formula_sum            'C208 H212 K0.30 N8 O48 V8'
_chemical_formula_weight         4010.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   21.3446(3)
_cell_length_b                   19.2640(2)
_cell_length_c                   25.4589(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.1787(14)
_cell_angle_gamma                90
_cell_volume                     9761.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    23689
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      67.90

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_F_000             4179
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    3.803
_shelx_estimated_absorpt_T_min   0.680
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.58a (Rigaku Oxford Diffraction, 2019) 
Numerical absorption correction based on gaussian integration over 
   a multifaceted crystal model 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors
and an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            94168
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.325
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             18364
_reflns_number_gt                13788
_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       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Squeezed solvent included in the formula,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)+(0.1271P)²+4.8666P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         18364
_refine_ls_number_parameters     1197
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.2122
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.044
_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
V1 V 0.47298(3) 0.31248(3) 0.40872(2) 0.04489(16) Uani 1 1 d . . . . .
V2 V 0.37884(3) 0.32217(3) 0.47154(3) 0.04637(17) Uani 1 1 d . . . . .
V3 V 0.34958(3) 0.43928(3) 0.55870(2) 0.04161(16) Uani 1 1 d . . . . .
V4 V 0.41250(3) 0.57662(3) 0.60589(2) 0.04597(17) Uani 1 1 d . . . . .
O23 O 0.52688(11) 0.39743(13) 0.42050(9) 0.0455(5) Uani 1 1 d . . . . .
O24 O 0.39113(11) 0.40620(13) 0.51260(10) 0.0444(5) Uani 1 1 d . . . . .
O1 O 0.42647(14) 0.21886(15) 0.38824(11) 0.0570(6) Uani 1 1 d . . . . .
O2 O 0.35490(14) 0.22543(15) 0.43474(12) 0.0609(7) Uani 1 1 d . . . . .
C1 C 0.3790(2) 0.1967(2) 0.40169(19) 0.0603(10) Uani 1 1 d . . . . .
C2 C 0.3436(2) 0.1295(2) 0.3730(2) 0.0689(12) Uani 1 1 d . . . . .
O3 O 0.2982(2) 0.10602(19) 0.39806(19) 0.0958(12) Uani 1 1 d . . . . .
H3 H 0.270107 0.137407 0.396051 0.144 Uiso 1 1 calc R U . . .
C3 C 0.3934(2) 0.0707(2) 0.37781(19) 0.0646(11) Uani 1 1 d . . . . .
C4 C 0.4538(3) 0.0657(3) 0.4228(2) 0.0735(13) Uani 1 1 d . . . . .
H4 H 0.466751 0.101851 0.449975 0.088 Uiso 1 1 calc R U . . .
C5 C 0.4953(3) 0.0094(3) 0.4288(2) 0.0777(13) Uani 1 1 d . . . . .
H5 H 0.536297 0.006570 0.460163 0.093 Uiso 1 1 calc R U . . .
C6 C 0.4776(3) -0.0427(3) 0.3894(2) 0.0811(14) Uani 1 1 d . . . . .
H6A H 0.506977 -0.080997 0.393038 0.097 Uiso 1 1 calc R U . . .
C7 C 0.4174(3) -0.0396(3) 0.3447(2) 0.0806(14) Uani 1 1 d . . . . .
H7 H 0.404746 -0.076032 0.317791 0.097 Uiso 1 1 calc R U . . .
C8 C 0.3754(3) 0.0166(3) 0.3392(2) 0.0738(13) Uani 1 1 d . . . . .
H8 H 0.333690 0.018372 0.308512 0.089 Uiso 1 1 calc R U . . .
C9 C 0.3050(2) 0.1513(3) 0.3113(2) 0.0772(14) Uani 1 1 d . . . . .
C10 C 0.3377(3) 0.1592(3) 0.2738(2) 0.0783(14) Uani 1 1 d . . . . .
H10 H 0.384446 0.149687 0.285795 0.094 Uiso 1 1 calc R U . . .
C11 C 0.3039(4) 0.1808(3) 0.2191(3) 0.104(2) Uani 1 1 d . . . . .
H11 H 0.327726 0.185384 0.194218 0.125 Uiso 1 1 calc R U . . .
C12 C 0.2387(4) 0.1952(5) 0.2007(4) 0.142(3) Uani 1 1 d . . . . .
H12A H 0.216228 0.211099 0.163261 0.170 Uiso 1 1 calc R U . . .
C13 C 0.2044(4) 0.1870(6) 0.2361(4) 0.154(4) Uani 1 1 d . . . . .
H13 H 0.157569 0.196309 0.222670 0.185 Uiso 1 1 calc R U . . .
C14 C 0.2365(3) 0.1653(4) 0.2918(3) 0.113(2) Uani 1 1 d . . . . .
H14 H 0.211856 0.160157 0.315999 0.136 Uiso 1 1 calc R U . . .
O4 O 0.37918(14) 0.26906(14) 0.54036(11) 0.0558(6) Uani 1 1 d . . . . .
O5 O 0.35723(13) 0.34524(14) 0.59722(11) 0.0531(6) Uani 1 1 d . . . . .
C15 C 0.36996(19) 0.2859(2) 0.58424(16) 0.0522(9) Uani 1 1 d . . . . .
C16 C 0.3802(3) 0.2256(3) 0.6267(2) 0.0722(12) Uani 1 1 d . . . . .
O6 O 0.4042(2) 0.16667(19) 0.60581(17) 0.0911(11) Uani 1 1 d . . . . .
H6 H 0.390834 0.168703 0.570505 0.137 Uiso 1 1 calc R U . . .
C17 C 0.3157(3) 0.2075(3) 0.6336(2) 0.0854(14) Uani 1 1 d D U . . .
C18 C 0.3163(4) 0.1504(4) 0.6670(3) 0.125(2) Uani 1 1 d D U . . .
H18A H 0.357027 0.125499 0.684297 0.150 Uiso 1 1 calc R U . . .
C19 C 0.2585(4) 0.1287(5) 0.6757(4) 0.142(3) Uani 1 1 d D U . . .
H19 H 0.260437 0.089683 0.698996 0.171 Uiso 1 1 calc R U . . .
C20 C 0.1997(4) 0.1628(5) 0.6512(5) 0.173(4) Uani 1 1 d D U . . .
H20 H 0.160816 0.150388 0.658904 0.207 Uiso 1 1 calc R U . . .
C21 C 0.1980(4) 0.2157(6) 0.6150(6) 0.207(4) Uani 1 1 d D U . . .
H21 H 0.155977 0.234757 0.591914 0.249 Uiso 1 1 calc R U . . .
C22 C 0.2590(3) 0.2427(4) 0.6114(4) 0.148(3) Uani 1 1 d D U . . .
H22 H 0.258617 0.285736 0.593084 0.178 Uiso 1 1 calc R U . . .
C23 C 0.4346(3) 0.2442(3) 0.6836(2) 0.0821(15) Uani 1 1 d . . . . .
C24 C 0.4977(4) 0.2141(4) 0.7018(3) 0.114(2) Uani 1 1 d . . . . .
H24 H 0.508272 0.181760 0.678038 0.137 Uiso 1 1 calc R U . . .
C25 C 0.5453(4) 0.2297(5) 0.7531(4) 0.147(3) Uani 1 1 d . . . . .
H25 H 0.587837 0.207274 0.765028 0.177 Uiso 1 1 calc R U . . .
C26 C 0.5315(4) 0.2787(5) 0.7882(3) 0.123(3) Uani 1 1 d . . . . .
H26 H 0.564778 0.290214 0.823563 0.147 Uiso 1 1 calc R U . . .
C27 C 0.4698(3) 0.3098(4) 0.7709(2) 0.105(2) Uani 1 1 d . . . . .
H27 H 0.459826 0.342967 0.794425 0.126 Uiso 1 1 calc R U . . .
C28 C 0.4218(3) 0.2928(3) 0.7192(2) 0.0828(15) Uani 1 1 d . . . . .
H28 H 0.379133 0.314833 0.707557 0.099 Uiso 1 1 calc R U . . .
O7 O 0.27852(12) 0.33532(15) 0.44583(11) 0.0548(6) Uani 1 1 d . . . . .
O8 O 0.25790(11) 0.41542(13) 0.50063(10) 0.0489(6) Uani 1 1 d . . . . .
C29 C 0.24026(17) 0.3725(2) 0.46091(15) 0.0481(8) Uani 1 1 d . . . . .
C30 C 0.16428(19) 0.3642(2) 0.42540(17) 0.0607(10) Uani 1 1 d . . . . .
O9 O 0.15666(16) 0.3136(2) 0.38323(14) 0.0784(9) Uani 1 1 d . . . . .
H9 H 0.180919 0.279096 0.397473 0.118 Uiso 1 1 calc R U . . .
C31 C 0.1239(2) 0.3430(3) 0.46164(19) 0.0728(13) Uani 1 1 d . . . . .
C32 C 0.0686(3) 0.3013(4) 0.4384(3) 0.112(2) Uani 1 1 d . . . . .
H32 H 0.058181 0.284612 0.401112 0.135 Uiso 1 1 calc R U . . .
C33 C 0.0280(4) 0.2831(5) 0.4669(3) 0.143(4) Uani 1 1 d . . . . .
H33 H -0.008909 0.252800 0.449870 0.172 Uiso 1 1 calc R U . . .
C34 C 0.0401(3) 0.3083(5) 0.5205(3) 0.122(3) Uani 1 1 d . . . . .
H34 H 0.012201 0.295070 0.540630 0.146 Uiso 1 1 calc R U . . .
C35 C 0.0931(3) 0.3527(4) 0.5443(3) 0.0978(19) Uani 1 1 d . . . . .
H35 H 0.101058 0.372062 0.580456 0.117 Uiso 1 1 calc R U . . .
C36 C 0.1351(2) 0.3692(3) 0.5153(2) 0.0764(13) Uani 1 1 d . . . . .
H36 H 0.172393 0.399083 0.532422 0.092 Uiso 1 1 calc R U . . .
C37 C 0.13912(19) 0.4322(3) 0.39460(17) 0.0641(11) Uani 1 1 d . . . . .
C38 C 0.1292(3) 0.4403(3) 0.3386(2) 0.0865(16) Uani 1 1 d . . . . .
H38 H 0.138038 0.402454 0.318359 0.104 Uiso 1 1 calc R U . . .
C39 C 0.1065(3) 0.5025(4) 0.3109(2) 0.0986(19) Uani 1 1 d . . . . .
H39 H 0.099077 0.506254 0.271892 0.118 Uiso 1 1 calc R U . . .
C40 C 0.0946(3) 0.5587(4) 0.3390(2) 0.0959(19) Uani 1 1 d . . . . .
H40 H 0.079102 0.601190 0.319690 0.115 Uiso 1 1 calc R U . . .
C41 C 0.1053(2) 0.5531(3) 0.3956(2) 0.0821(15) Uani 1 1 d . . . . .
H41 H 0.097931 0.591879 0.415658 0.099 Uiso 1 1 calc R U . . .
C42 C 0.1269(2) 0.4907(3) 0.42316(19) 0.0710(12) Uani 1 1 d . . . . .
H42 H 0.133700 0.487004 0.462044 0.085 Uiso 1 1 calc R U . . .
O10 O 0.29365(13) 0.46251(15) 0.60863(11) 0.0537(6) Uani 1 1 d . . . . .
O11 O 0.34155(13) 0.56426(15) 0.64531(11) 0.0552(6) Uani 1 1 d . . . . .
C43 C 0.30139(19) 0.5151(2) 0.63989(16) 0.0560(10) Uani 1 1 d . . . . .
C44 C 0.2575(2) 0.5198(3) 0.67613(19) 0.0750(14) Uani 1 1 d . . . . .
O12 O 0.2714(2) 0.5844(3) 0.7057(2) 0.1271(19) Uani 1 1 d . . . . .
H12 H 0.307064 0.601305 0.704266 0.191 Uiso 1 1 calc R U . . .
C45 C 0.2777(3) 0.4632(5) 0.7185(3) 0.121(2) Uani 1 1 d D U . A 1
C46 C 0.3156(3) 0.4748(6) 0.7738(3) 0.164(3) Uani 1 1 d D U . A 1
H46 H 0.329863 0.521047 0.784574 0.196 Uiso 1 1 calc R U . A 1
C47 C 0.3346(6) 0.4251(9) 0.8147(5) 0.216(4) Uani 1 1 d D U . A 1
H47 H 0.360616 0.436042 0.852740 0.259 Uiso 1 1 calc R U . A 1
C48 C 0.3142(6) 0.3583(8) 0.7979(5) 0.218(4) Uani 1 1 d D U . A 1
H48 H 0.326768 0.321981 0.824931 0.261 Uiso 1 1 calc R U . A 1
C49 C 0.2757(5) 0.3430(7) 0.7426(5) 0.186(3) Uani 1 1 d D U . A 1
H49 H 0.261775 0.296631 0.731882 0.224 Uiso 1 1 calc R U . A 1
C50 C 0.2574(4) 0.3962(5) 0.7024(4) 0.136(2) Uani 1 1 d D U . A 1
H50 H 0.231068 0.386043 0.664304 0.163 Uiso 1 1 calc R U . A 1
C51 C 0.1825(2) 0.5198(3) 0.6395(2) 0.0712(12) Uani 1 1 d . . . . .
C52 C 0.1349(3) 0.5006(4) 0.6621(2) 0.104(2) Uani 1 1 d . . . . .
H52 H 0.149355 0.482400 0.699226 0.125 Uiso 1 1 calc R U . . .
C53 C 0.0675(3) 0.5074(5) 0.6321(3) 0.112(2) Uani 1 1 d . . . . .
H53 H 0.035790 0.493611 0.648373 0.134 Uiso 1 1 calc R U . . .
C54 C 0.0458(3) 0.5341(4) 0.5784(3) 0.0967(19) Uani 1 1 d . . . . .
H54 H -0.000889 0.540359 0.558151 0.116 Uiso 1 1 calc R U . . .
C55 C 0.0908(3) 0.5516(3) 0.5543(2) 0.0819(15) Uani 1 1 d . . . . .
H55 H 0.075588 0.568386 0.516624 0.098 Uiso 1 1 calc R U . . .
C56 C 0.1600(2) 0.5449(3) 0.5851(2) 0.0727(12) Uani 1 1 d . . . . .
H56 H 0.191465 0.557864 0.568374 0.087 Uiso 1 1 calc R U . . .
O13 O 0.37120(13) 0.67299(14) 0.59689(11) 0.0519(6) Uani 1 1 d . . . . .
O14 O 0.44106(12) 0.74342(13) 0.57413(10) 0.0506(6) Uani 1 1 d . . . . .
C57 C 0.38788(18) 0.7307(2) 0.58288(15) 0.0490(8) Uani 1 1 d . . . . .
C58 C 0.33688(19) 0.7906(2) 0.57555(17) 0.0544(9) Uani 1 1 d . . . . .
O15 O 0.27611(15) 0.76232(18) 0.57644(17) 0.0777(9) Uani 1 1 d . . . . .
H15 H 0.284563 0.727580 0.597818 0.117 Uiso 1 1 calc R U . . .
C59 C 0.32104(19) 0.8238(2) 0.51768(17) 0.0567(10) Uani 1 1 d . . . . .
C60 C 0.2674(2) 0.7984(3) 0.4715(2) 0.0810(14) Uani 1 1 d . . . . .
H60 H 0.241871 0.760029 0.476173 0.097 Uiso 1 1 calc R U . . .
C61 C 0.2516(3) 0.8289(4) 0.4195(2) 0.0972(19) Uani 1 1 d . . . . .
H61 H 0.215134 0.811431 0.388311 0.117 Uiso 1 1 calc R U . . .
C62 C 0.2880(3) 0.8847(4) 0.4121(2) 0.0926(17) Uani 1 1 d . . . . .
H62 H 0.276329 0.905945 0.376195 0.111 Uiso 1 1 calc R U . . .
C63 C 0.3410(3) 0.9091(3) 0.4566(2) 0.0886(16) Uani 1 1 d . . . . .
H63 H 0.366683 0.947061 0.451611 0.106 Uiso 1 1 calc R U . . .
C64 C 0.3572(2) 0.8786(3) 0.50902(19) 0.0763(13) Uani 1 1 d . . . . .
H64 H 0.394288 0.895985 0.539736 0.092 Uiso 1 1 calc R U . . .
C65 C 0.3658(2) 0.8435(2) 0.62380(18) 0.0587(10) Uani 1 1 d . . . . .
C66 C 0.3204(3) 0.8783(3) 0.6421(2) 0.0835(15) Uani 1 1 d . . . . .
H66 H 0.273879 0.867706 0.626068 0.100 Uiso 1 1 calc R U . . .
C67 C 0.3431(3) 0.9283(4) 0.6836(3) 0.106(2) Uani 1 1 d . . . . .
H67 H 0.312061 0.951160 0.696690 0.127 Uiso 1 1 calc R U . . .
C68 C 0.4097(3) 0.9451(3) 0.7061(2) 0.0933(17) Uani 1 1 d . . . . .
H68 H 0.424558 0.980576 0.733799 0.112 Uiso 1 1 calc R U . . .
C69 C 0.4554(3) 0.9107(3) 0.6887(2) 0.0783(14) Uani 1 1 d . . . . .
H69 H 0.501926 0.921489 0.705013 0.094 Uiso 1 1 calc R U . . .
C70 C 0.4332(2) 0.8605(2) 0.64745(18) 0.0649(11) Uani 1 1 d . . . . .
H70 H 0.464663 0.837322 0.635076 0.078 Uiso 1 1 calc R U . . .
O16 O 0.47113(13) 0.60083(15) 0.68573(10) 0.0534(6) Uani 1 1 d . . . . .
O17 O 0.54245(12) 0.68079(14) 0.67531(10) 0.0512(6) Uani 1 1 d . . . . .
C71 C 0.51777(19) 0.6449(2) 0.70396(15) 0.0512(9) Uani 1 1 d . . . . .
C72 C 0.5455(2) 0.6573(3) 0.76797(16) 0.0654(11) Uani 1 1 d . . . . .
O18 O 0.61039(16) 0.6876(2) 0.78265(13) 0.0840(11) Uani 1 1 d . . . . .
H18 H 0.611337 0.713166 0.756237 0.126 Uiso 1 1 calc R U . . .
C73 C 0.4983(3) 0.7076(3) 0.78216(19) 0.0749(14) Uani 1 1 d . . . . .
C74 C 0.4286(3) 0.7132(4) 0.7490(2) 0.0923(17) Uani 1 1 d . . . . .
H74 H 0.409515 0.684451 0.716773 0.111 Uiso 1 1 calc R U . . .
C75 C 0.3886(4) 0.7603(4) 0.7634(3) 0.121(3) Uani 1 1 d . . . . .
H75 H 0.342196 0.763569 0.740927 0.145 Uiso 1 1 calc R U . . .
C76 C 0.4147(5) 0.8018(5) 0.8092(4) 0.130(3) Uani 1 1 d . . . . .
H76 H 0.386690 0.833769 0.818868 0.156 Uiso 1 1 calc R U . . .
C77 C 0.4806(4) 0.7976(4) 0.8410(3) 0.117(3) Uani 1 1 d . . . . .
H77 H 0.498627 0.826735 0.873044 0.140 Uiso 1 1 calc R U . . .
C78 C 0.5234(3) 0.7505(4) 0.8273(3) 0.102(2) Uani 1 1 d . . . . .
H78 H 0.569809 0.748965 0.849880 0.123 Uiso 1 1 calc R U . . .
C79 C 0.5550(3) 0.5886(3) 0.79969(18) 0.0753(13) Uani 1 1 d . . . . .
C80 C 0.6161(3) 0.5549(4) 0.8170(2) 0.105(2) Uani 1 1 d . . . . .
H80 H 0.652823 0.574924 0.809786 0.125 Uiso 1 1 calc R U . . .
C81 C 0.6242(5) 0.4912(6) 0.8453(4) 0.140(3) Uani 1 1 d . . . . .
H81 H 0.666229 0.467885 0.857048 0.168 Uiso 1 1 calc R U . . .
C82 C 0.5715(6) 0.4631(5) 0.8556(4) 0.150(4) Uani 1 1 d . . . . .
H82 H 0.577711 0.420926 0.876234 0.180 Uiso 1 1 calc R U . . .
C83 C 0.5093(5) 0.4941(5) 0.8371(3) 0.133(3) Uani 1 1 d . . . . .
H83 H 0.472284 0.473015 0.843232 0.160 Uiso 1 1 calc R U . . .
C84 C 0.5020(4) 0.5576(4) 0.8090(3) 0.1012(19) Uani 1 1 d . . . . .
H84 H 0.459379 0.579842 0.796022 0.121 Uiso 1 1 calc R U . . .
O19 O 0.47426(12) 0.30550(15) 0.48547(10) 0.0541(6) Uani 1 1 d D U . . .
C85 C 0.5273(3) 0.3065(5) 0.5359(2) 0.126(2) Uani 1 1 d D U . . .
H85A H 0.516428 0.335705 0.563508 0.152 Uiso 0.721(13) 1 calc R U P B 1
H85B H 0.567761 0.325667 0.530901 0.152 Uiso 0.721(13) 1 calc R U P B 1
H85C H 0.544828 0.354066 0.535956 0.152 Uiso 0.279(13) 1 calc R U P B 2
H85D H 0.503669 0.308484 0.562989 0.152 Uiso 0.279(13) 1 calc R U P B 2
C86 C 0.5398(5) 0.2307(7) 0.5569(5) 0.145(4) Uani 0.721(13) 1 d D U P B 1
H86A H 0.498627 0.213230 0.561849 0.174 Uiso 0.721(13) 1 calc R U P B 1
H86B H 0.547063 0.202243 0.527260 0.174 Uiso 0.721(13) 1 calc R U P B 1
C87 C 0.5951(5) 0.2201(7) 0.6083(4) 0.190(4) Uani 1 1 d D U . . .
H87A H 0.598770 0.170605 0.617920 0.228 Uiso 0.721(13) 1 calc R U P B 1
H87B H 0.636617 0.235654 0.603825 0.228 Uiso 0.721(13) 1 calc R U P B 1
H87C H 0.588046 0.246671 0.638510 0.228 Uiso 0.721(13) 1 calc R U P B 1
H87D H 0.642387 0.205862 0.621602 0.228 Uiso 0.279(13) 1 calc R U P B 2
H87E H 0.584553 0.238861 0.639912 0.228 Uiso 0.279(13) 1 calc R U P B 2
H87F H 0.566431 0.179809 0.592541 0.228 Uiso 0.279(13) 1 calc R U P B 2
C86X C 0.5835(9) 0.2720(14) 0.5660(8) 0.121(5) Uani 0.279(13) 1 d D U P B 2
H86C H 0.616668 0.308778 0.584044 0.145 Uiso 0.279(13) 1 calc R U P B 2
H86D H 0.598800 0.250553 0.537337 0.145 Uiso 0.279(13) 1 calc R U P B 2
O20 O 0.38628(11) 0.35555(13) 0.40086(10) 0.0479(6) Uani 1 1 d . . . . .
C88 C 0.3373(2) 0.3887(3) 0.35243(18) 0.0686(12) Uani 1 1 d . . . . .
H88A H 0.361542 0.413758 0.331552 0.082 Uiso 1 1 calc R U . . .
H88B H 0.312641 0.423718 0.365885 0.082 Uiso 1 1 calc R U . . .
C89 C 0.2887(3) 0.3422(3) 0.3135(2) 0.0861(16) Uani 1 1 d . . . . .
H89A H 0.260507 0.320791 0.332608 0.103 Uiso 1 1 calc R U . . .
H89B H 0.312718 0.304584 0.302097 0.103 Uiso 1 1 calc R U . . .
C90 C 0.2434(3) 0.3821(5) 0.2606(2) 0.119(3) Uani 1 1 d . . . . .
H90A H 0.270937 0.414320 0.248316 0.179 Uiso 1 1 calc R U . . .
H90B H 0.209242 0.408259 0.269678 0.179 Uiso 1 1 calc R U . . .
H90C H 0.221352 0.349044 0.230288 0.179 Uiso 1 1 calc R U . . .
O21 O 0.42919(11) 0.47789(13) 0.61836(10) 0.0465(6) Uani 1 1 d . . . . .
C91 C 0.4680(3) 0.4456(3) 0.6713(2) 0.0900(18) Uani 1 1 d . . . . .
H91A H 0.482157 0.482912 0.699964 0.108 Uiso 1 1 calc R U . . .
H91B H 0.437059 0.415077 0.681822 0.108 Uiso 1 1 calc R U . . .
C92 C 0.5230(4) 0.4078(6) 0.6768(4) 0.149(3) Uani 1 1 d . . . . .
H92A H 0.510657 0.368029 0.650462 0.178 Uiso 1 1 calc R U . . .
H92B H 0.542890 0.389471 0.715674 0.178 Uiso 1 1 calc R U . . .
C93 C 0.5703(5) 0.4504(5) 0.6649(4) 0.143(3) Uani 1 1 d . . . . .
H93A H 0.562945 0.499018 0.672471 0.214 Uiso 1 1 calc R U . . .
H93B H 0.564918 0.445181 0.625220 0.214 Uiso 1 1 calc R U . . .
H93C H 0.615914 0.436518 0.688823 0.214 Uiso 1 1 calc R U . . .
O22 O 0.34308(11) 0.53859(13) 0.53852(9) 0.0442(5) Uani 1 1 d . . . . .
C94 C 0.2836(2) 0.5760(2) 0.50339(19) 0.0698(13) Uani 1 1 d . . . . .
H94A H 0.245313 0.543148 0.490703 0.084 Uiso 1 1 calc R U . . .
H94B H 0.272885 0.612024 0.526563 0.084 Uiso 1 1 calc R U . . .
C95 C 0.2897(3) 0.6088(3) 0.4543(2) 0.0869(15) Uani 1 1 d . . . . .
H95A H 0.327615 0.642142 0.466565 0.104 Uiso 1 1 calc R U . . .
H95B H 0.248171 0.635138 0.434025 0.104 Uiso 1 1 calc R U . . .
C96 C 0.3018(4) 0.5554(4) 0.4145(3) 0.1027(19) Uani 1 1 d . . . . .
H96A H 0.266120 0.520327 0.404593 0.154 Uiso 1 1 calc R U . . .
H96B H 0.345385 0.532944 0.433103 0.154 Uiso 1 1 calc R U . . .
H96C H 0.301451 0.578763 0.380177 0.154 Uiso 1 1 calc R U . . .
K1 K 0.500000 0.500000 0.500000 0.127(4) Uani 0.296(9) 2 d S . . . .
N1 N 0.1231(5) 0.7103(9) 0.4795(5) 0.128(5) Uani 0.489(8) 1 d D U P C 1
C97 C 0.1330(7) 0.7169(11) 0.5266(7) 0.131(6) Uani 0.489(8) 1 d D U P C 1
C98 C 0.1445(9) 0.7250(12) 0.5888(7) 0.148(6) Uani 0.489(8) 1 d D U P C 1
N1X N 0.2266(7) 0.7105(7) 0.6521(6) 0.132(4) Uani 0.511(8) 1 d D U P C 2
C97X C 0.1805(7) 0.6960(7) 0.6642(6) 0.101(4) Uani 0.511(8) 1 d D U P C 2
C98X C 0.1235(7) 0.6729(8) 0.6794(6) 0.112(4) Uani 0.511(8) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O19 1.949(3) . ?
V1 O23 1.960(3) . ?
V1 O20 1.971(2) . ?
V1 O1 2.034(3) . ?
V1 O14 2.034(2) 3_666 ?
V1 O17 2.048(3) 3_666 ?
V1 V2 2.9921(9) . ?
V2 O24 1.893(2) . ?
V2 O19 1.963(3) . ?
V2 O20 1.971(3) . ?
V2 O7 2.016(3) . ?
V2 O4 2.027(3) . ?
V2 O2 2.065(3) . ?
V3 O24 1.823(2) . ?
V3 O21 1.970(2) . ?
V3 O22 1.973(3) . ?
V3 O8 2.034(2) . ?
V3 O5 2.038(3) . ?
V3 O10 2.083(3) . ?
V3 V4 3.0135(9) . ?
V4 O23 1.733(3) 3_666 ?
V4 O21 1.940(3) . ?
V4 O22 1.959(2) . ?
V4 O16 2.019(2) . ?
V4 O13 2.032(3) . ?
V4 O11 2.111(3) . ?
V4 K1 4.0709(6) . ?
O23 K1 3.028(2) . ?
O24 K1 3.051(2) . ?
O1 C1 1.256(5) . ?
O2 C1 1.261(5) . ?
C1 C2 1.543(6) . ?
C2 O3 1.413(6) . ?
C2 C3 1.528(7) . ?
C2 C9 1.546(7) . ?
O3 H3 0.8400 . ?
C3 C4 1.384(7) . ?
C3 C8 1.387(6) . ?
C4 C5 1.374(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.380(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.379(8) . ?
C9 C14 1.391(8) . ?
C10 C11 1.379(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.328(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.245(5) . ?
O5 C15 1.247(5) . ?
C15 C16 1.548(6) . ?
C16 O6 1.426(6) . ?
C16 C17 1.491(7) . ?
C16 C23 1.535(7) . ?
O6 H6 0.8400 . ?
C17 C22 1.323(8) . ?
C17 C18 1.387(7) . ?
C18 C19 1.393(9) . ?
C18 H18A 0.9500 . ?
C19 C20 1.354(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.435(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.385(8) . ?
C23 C28 1.397(8) . ?
C24 C25 1.368(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.368(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.247(5) . ?
O8 C29 1.254(4) . ?
C29 C30 1.554(5) . ?
C30 O9 1.415(5) . ?
C30 C37 1.522(7) . ?
C30 C31 1.528(6) . ?
O9 H9 0.8400 . ?
C31 C32 1.373(7) . ?
C31 C36 1.394(7) . ?
C32 C33 1.362(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(7) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.373(7) . ?
C37 C42 1.414(7) . ?
C38 C39 1.386(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.379(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(7) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.262(5) . ?
O11 C43 1.251(5) . ?
C43 C44 1.537(6) . ?
C44 O12 1.430(7) . ?
C44 C45 1.483(10) . ?
C44 C51 1.534(6) . ?
O12 H12 0.8400 . ?
C45 C46 1.365(9) . ?
C45 C50 1.376(10) . ?
C46 C47 1.364(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.376(14) . ?
C47 H47 0.9500 . ?
C48 C49 1.381(13) . ?
C48 H48 0.9500 . ?
C49 C50 1.399(10) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.379(7) . ?
C51 C52 1.386(7) . ?
C52 C53 1.369(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.357(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.406(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O13 C57 1.258(5) . ?
O14 C57 1.257(4) . ?
C57 C58 1.550(5) . ?
C58 O15 1.415(5) . ?
C58 C59 1.528(6) . ?
C58 C65 1.543(6) . ?
O15 H15 0.8400 . ?
C59 C64 1.372(7) . ?
C59 C60 1.400(6) . ?
C60 C61 1.376(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.378(9) . ?
C61 H61 0.9500 . ?
C62 C63 1.362(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.383(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.383(6) . ?
C65 C66 1.390(6) . ?
C66 C67 1.383(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.366(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.262(5) . ?
O17 C71 1.251(5) . ?
C71 C72 1.538(5) . ?
C72 O18 1.423(5) . ?
C72 C79 1.524(7) . ?
C72 C73 1.532(7) . ?
O18 H18 0.8400 . ?
C73 C78 1.360(7) . ?
C73 C74 1.426(8) . ?
C74 C75 1.383(8) . ?
C74 H74 0.9500 . ?
C75 C76 1.358(10) . ?
C75 H75 0.9500 . ?
C76 C77 1.347(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.416(10) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.374(8) . ?
C79 C80 1.378(9) . ?
C80 C81 1.400(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.358(13) . ?
C81 H81 0.9500 . ?
C82 C83 1.375(13) . ?
C82 H82 0.9500 . ?
C83 C84 1.396(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.371(6) . ?
C85 C86X 1.344(15) . ?
C85 C86 1.545(13) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86 C87 1.425(12) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C86X 1.424(18) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 H87D 0.9800 . ?
C87 H87E 0.9800 . ?
C87 H87F 0.9800 . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?
O20 C88 1.446(5) . ?
C88 C89 1.455(7) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.550(8) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O21 C91 1.444(5) . ?
C91 C92 1.345(10) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.416(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O22 C94 1.453(5) . ?
C94 C95 1.448(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.531(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.145(15) . ?
C97 C98 1.520(18) . ?
N1X C97X 1.166(14) . ?
C97X C98X 1.471(16) . ?

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
O19 V1 O23 96.27(11) . . ?
O19 V1 O20 78.66(10) . . ?
O23 V1 O20 98.14(10) . . ?
O19 V1 O1 91.41(12) . . ?
O23 V1 O1 169.99(11) . . ?
O20 V1 O1 89.65(11) . . ?
O19 V1 O14 93.64(11) . 3_666 ?
O23 V1 O14 88.57(10) . 3_666 ?
O20 V1 O14 170.24(11) . 3_666 ?
O1 V1 O14 84.52(11) . 3_666 ?
O19 V1 O17 172.12(11) . 3_666 ?
O23 V1 O17 88.34(10) . 3_666 ?
O20 V1 O17 94.39(10) . 3_666 ?
O1 V1 O17 84.78(11) . 3_666 ?
O14 V1 O17 92.86(10) 3_666 3_666 ?
O19 V1 V2 40.29(7) . . ?
O23 V1 V2 109.66(7) . . ?
O20 V1 V2 40.61(7) . . ?
O1 V1 V2 80.36(8) . . ?
O14 V1 V2 130.25(8) 3_666 . ?
O17 V1 V2 131.99(8) 3_666 . ?
O24 V2 O19 96.45(11) . . ?
O24 V2 O20 100.63(11) . . ?
O19 V2 O20 78.33(10) . . ?
O24 V2 O7 89.48(11) . . ?
O19 V2 O7 171.84(11) . . ?
O20 V2 O7 95.10(10) . . ?
O24 V2 O4 89.88(11) . . ?
O19 V2 O4 94.69(11) . . ?
O20 V2 O4 167.92(11) . . ?
O7 V2 O4 90.90(11) . . ?
O24 V2 O2 169.81(11) . . ?
O19 V2 O2 90.28(12) . . ?
O20 V2 O2 88.20(11) . . ?
O7 V2 O2 84.63(11) . . ?
O4 V2 O2 81.93(11) . . ?
O24 V2 V1 111.27(8) . . ?
O19 V2 V1 39.94(7) . . ?
O20 V2 V1 40.63(7) . . ?
O7 V2 V1 132.36(8) . . ?
O4 V2 V1 129.59(8) . . ?
O2 V2 V1 78.76(8) . . ?
O24 V3 O21 98.26(10) . . ?
O24 V3 O22 100.15(11) . . ?
O21 V3 O22 78.15(10) . . ?
O24 V3 O8 90.99(10) . . ?
O21 V3 O8 168.81(10) . . ?
O22 V3 O8 94.09(10) . . ?
O24 V3 O5 91.49(11) . . ?
O21 V3 O5 93.88(11) . . ?
O22 V3 O5 166.67(10) . . ?
O8 V3 O5 92.16(11) . . ?
O24 V3 O10 170.98(11) . . ?
O21 V3 O10 88.46(10) . . ?
O22 V3 O10 87.06(11) . . ?
O8 V3 O10 83.05(10) . . ?
O5 V3 O10 82.02(11) . . ?
O24 V3 V4 108.26(8) . . ?
O21 V3 V4 39.22(7) . . ?
O22 V3 V4 39.80(7) . . ?
O8 V3 V4 131.41(8) . . ?
O5 V3 V4 129.92(8) . . ?
O10 V3 V4 80.75(8) . . ?
O23 V4 O21 103.16(11) 3_666 . ?
O23 V4 O22 101.71(10) 3_666 . ?
O21 V4 O22 79.21(10) . . ?
O23 V4 O16 92.62(11) 3_666 . ?
O21 V4 O16 92.94(11) . . ?
O22 V4 O16 164.88(11) . . ?
O23 V4 O13 92.69(11) 3_666 . ?
O21 V4 O13 163.85(11) . . ?
O22 V4 O13 94.75(10) . . ?
O16 V4 O13 89.33(11) . . ?
O23 V4 O11 168.88(11) 3_666 . ?
O21 V4 O11 86.13(11) . . ?
O22 V4 O11 85.90(10) . . ?
O16 V4 O11 80.66(10) . . ?
O13 V4 O11 78.47(11) . . ?
O23 V4 V3 112.72(8) 3_666 . ?
O21 V4 V3 39.96(7) . . ?
O22 V4 V3 40.13(7) . . ?
O16 V4 V3 128.98(9) . . ?
O13 V4 V3 130.12(8) . . ?
O11 V4 V3 78.32(8) . . ?
O23 V4 K1 42.48(8) 3_666 . ?
O21 V4 K1 69.63(7) . . ?
O22 V4 K1 70.58(7) . . ?
O16 V4 K1 118.99(8) . . ?
O13 V4 K1 122.73(8) . . ?
O11 V4 K1 148.60(8) . . ?
V3 V4 K1 70.282(16) . . ?
V4 O23 V1 131.34(14) 3_666 . ?
V4 O23 K1 114.78(11) 3_666 . ?
V1 O23 K1 113.87(10) . . ?
V3 O24 V2 130.69(13) . . ?
V3 O24 K1 115.27(10) . . ?
V2 O24 K1 114.03(10) . . ?
C1 O1 V1 126.8(3) . . ?
C1 O2 V2 127.2(3) . . ?
O1 C1 O2 126.6(4) . . ?
O1 C1 C2 117.4(4) . . ?
O2 C1 C2 115.9(4) . . ?
O3 C2 C3 107.3(4) . . ?
O3 C2 C1 110.6(4) . . ?
C3 C2 C1 112.2(4) . . ?
O3 C2 C9 110.2(4) . . ?
C3 C2 C9 112.5(4) . . ?
C1 C2 C9 104.0(4) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 118.1(5) . . ?
C4 C3 C2 122.0(4) . . ?
C8 C3 C2 119.6(4) . . ?
C5 C4 C3 121.1(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.0(5) . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C8 119.8(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C3 120.9(5) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C10 C9 C14 117.4(6) . . ?
C10 C9 C2 121.2(4) . . ?
C14 C9 C2 121.4(6) . . ?
C11 C10 C9 121.4(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 121.3(8) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.2(8) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C14 121.6(8) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C9 C14 C13 119.2(8) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 O4 V2 133.8(3) . . ?
C15 O5 V3 132.4(2) . . ?
O4 C15 O5 126.6(4) . . ?
O4 C15 C16 113.8(4) . . ?
O5 C15 C16 119.4(4) . . ?
O6 C16 C17 109.3(4) . . ?
O6 C16 C23 106.6(4) . . ?
C17 C16 C23 111.1(4) . . ?
O6 C16 C15 108.3(4) . . ?
C17 C16 C15 110.8(4) . . ?
C23 C16 C15 110.6(4) . . ?
C16 O6 H6 109.5 . . ?
C22 C17 C18 118.3(6) . . ?
C22 C17 C16 124.8(5) . . ?
C18 C17 C16 116.9(5) . . ?
C17 C18 C19 121.4(7) . . ?
C17 C18 H18A 119.3 . . ?
C19 C18 H18A 119.3 . . ?
C20 C19 C18 120.6(7) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 117.9(7) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C20 C21 C22 120.6(8) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C17 C22 C21 119.8(6) . . ?
C17 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C28 117.2(6) . . ?
C24 C23 C16 122.1(6) . . ?
C28 C23 C16 120.6(5) . . ?
C25 C24 C23 121.7(7) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 120.1(7) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C26 C27 C28 119.8(7) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C23 121.7(6) . . ?
C27 C28 H28 119.1 . . ?
C23 C28 H28 119.1 . . ?
C29 O7 V2 135.2(2) . . ?
C29 O8 V3 131.7(2) . . ?
O7 C29 O8 126.0(3) . . ?
O7 C29 C30 115.1(3) . . ?
O8 C29 C30 118.9(3) . . ?
O9 C30 C37 106.2(3) . . ?
O9 C30 C31 109.8(4) . . ?
C37 C30 C31 111.7(4) . . ?
O9 C30 C29 108.8(3) . . ?
C37 C30 C29 108.1(3) . . ?
C31 C30 C29 112.0(3) . . ?
C30 O9 H9 109.5 . . ?
C32 C31 C36 116.8(5) . . ?
C32 C31 C30 118.8(5) . . ?
C36 C31 C30 124.0(4) . . ?
C33 C32 C31 122.3(7) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
C32 C33 C34 120.5(6) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.0(6) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 119.7(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C35 C36 C31 121.5(5) . . ?
C35 C36 H36 119.3 . . ?
C31 C36 H36 119.3 . . ?
C38 C37 C42 117.1(5) . . ?
C38 C37 C30 121.7(5) . . ?
C42 C37 C30 121.1(4) . . ?
C37 C38 C39 121.4(6) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C40 C39 C38 120.9(5) . . ?
C40 C39 H39 119.5 . . ?
C38 C39 H39 119.5 . . ?
C39 C40 C41 119.4(6) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 H40 120.3 . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C37 121.4(5) . . ?
C41 C42 H42 119.3 . . ?
C37 C42 H42 119.3 . . ?
C43 O10 V3 125.7(3) . . ?
C43 O11 V4 127.8(3) . . ?
O11 C43 O10 127.3(4) . . ?
O11 C43 C44 115.6(4) . . ?
O10 C43 C44 117.2(4) . . ?
O12 C44 C45 107.9(5) . . ?
O12 C44 C51 107.0(4) . . ?
C45 C44 C51 114.1(5) . . ?
O12 C44 C43 108.1(4) . . ?
C45 C44 C43 108.2(4) . . ?
C51 C44 C43 111.3(4) . . ?
C44 O12 H12 109.5 . . ?
C46 C45 C50 117.7(9) . . ?
C46 C45 C44 122.6(9) . . ?
C50 C45 C44 119.7(6) . . ?
C47 C46 C45 125.1(12) . . ?
C47 C46 H46 117.4 . . ?
C45 C46 H46 117.4 . . ?
C46 C47 C48 116.4(12) . . ?
C46 C47 H47 121.8 . . ?
C48 C47 H47 121.8 . . ?
C47 C48 C49 121.4(12) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C48 C49 C50 119.6(12) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 119.7(10) . . ?
C45 C50 H50 120.2 . . ?
C49 C50 H50 120.2 . . ?
C56 C51 C52 117.9(4) . . ?
C56 C51 C44 121.3(4) . . ?
C52 C51 C44 120.5(4) . . ?
C53 C52 C51 121.6(5) . . ?
C53 C52 H52 119.2 . . ?
C51 C52 H52 119.2 . . ?
C52 C53 C54 119.9(6) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C55 C54 C53 120.3(5) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.8(5) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 120.6(5) . . ?
C51 C56 H56 119.7 . . ?
C55 C56 H56 119.7 . . ?
C57 O13 V4 133.1(2) . . ?
C57 O14 V1 131.4(2) . 3_666 ?
O14 C57 O13 126.0(3) . . ?
O14 C57 C58 118.3(3) . . ?
O13 C57 C58 115.7(3) . . ?
O15 C58 C59 107.0(3) . . ?
O15 C58 C65 110.3(3) . . ?
C59 C58 C65 112.1(3) . . ?
O15 C58 C57 108.7(3) . . ?
C59 C58 C57 109.2(3) . . ?
C65 C58 C57 109.5(3) . . ?
C58 O15 H15 109.5 . . ?
C64 C59 C60 118.2(4) . . ?
C64 C59 C58 122.4(4) . . ?
C60 C59 C58 119.4(4) . . ?
C61 C60 C59 120.0(5) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.7(5) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C61 119.7(5) . . ?
C63 C62 H62 120.1 . . ?
C61 C62 H62 120.1 . . ?
C62 C63 C64 119.9(5) . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C59 C64 C63 121.5(4) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C70 C65 C66 118.7(4) . . ?
C70 C65 C58 123.9(4) . . ?
C66 C65 C58 117.3(4) . . ?
C67 C66 C65 119.9(5) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C68 C67 C66 120.6(5) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C67 C68 C69 120.1(5) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 H68 119.9 . . ?
C68 C69 C70 119.5(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C65 121.0(4) . . ?
C69 C70 H70 119.5 . . ?
C65 C70 H70 119.5 . . ?
C71 O16 V4 130.2(2) . . ?
C71 O17 V1 134.5(2) . 3_666 ?
O17 C71 O16 126.8(3) . . ?
O17 C71 C72 116.8(3) . . ?
O16 C71 C72 116.4(3) . . ?
O18 C72 C79 106.6(4) . . ?
O18 C72 C73 109.8(4) . . ?
C79 C72 C73 113.4(4) . . ?
O18 C72 C71 107.9(3) . . ?
C79 C72 C71 110.7(4) . . ?
C73 C72 C71 108.3(4) . . ?
C72 O18 H18 109.5 . . ?
C78 C73 C74 117.5(5) . . ?
C78 C73 C72 119.6(5) . . ?
C74 C73 C72 122.8(4) . . ?
C75 C74 C73 120.3(6) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C76 C75 C74 120.9(8) . . ?
C76 C75 H75 119.5 . . ?
C74 C75 H75 119.5 . . ?
C77 C76 C75 119.7(7) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 121.1(6) . . ?
C76 C77 H77 119.4 . . ?
C78 C77 H77 119.4 . . ?
C73 C78 C77 120.4(6) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C84 C79 C80 118.8(6) . . ?
C84 C79 C72 120.5(5) . . ?
C80 C79 C72 120.6(5) . . ?
C79 C80 C81 120.3(8) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 119.4(9) . . ?
C82 C81 H81 120.3 . . ?
C80 C81 H81 120.3 . . ?
C81 C82 C83 121.7(8) . . ?
C81 C82 H82 119.2 . . ?
C83 C82 H82 119.2 . . ?
C82 C83 C84 118.2(9) . . ?
C82 C83 H83 120.9 . . ?
C84 C83 H83 120.9 . . ?
C79 C84 C83 121.5(7) . . ?
C79 C84 H84 119.2 . . ?
C83 C84 H84 119.2 . . ?
C85 O19 V1 130.3(3) . . ?
C85 O19 V2 128.1(3) . . ?
V1 O19 V2 99.77(11) . . ?
C86X C85 O19 142.3(14) . . ?
O19 C85 C86 107.0(7) . . ?
O19 C85 H85A 110.3 . . ?
C86 C85 H85A 110.3 . . ?
O19 C85 H85B 110.3 . . ?
C86 C85 H85B 110.3 . . ?
H85A C85 H85B 108.6 . . ?
C86X C85 H85C 101.4 . . ?
O19 C85 H85C 101.4 . . ?
C86X C85 H85D 101.4 . . ?
O19 C85 H85D 101.4 . . ?
H85C C85 H85D 104.6 . . ?
C87 C86 C85 115.8(10) . . ?
C87 C86 H86A 108.3 . . ?
C85 C86 H86A 108.3 . . ?
C87 C86 H86B 108.3 . . ?
C85 C86 H86B 108.3 . . ?
H86A C86 H86B 107.4 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86X C87 H87D 109.5 . . ?
C86X C87 H87E 109.5 . . ?
H87D C87 H87E 109.5 . . ?
C86X C87 H87F 109.5 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 109.5 . . ?
C85 C86X C87 130.8(16) . . ?
C85 C86X H86C 104.6 . . ?
C87 C86X H86C 104.6 . . ?
C85 C86X H86D 104.6 . . ?
C87 C86X H86D 104.6 . . ?
H86C C86X H86D 105.7 . . ?
C88 O20 V2 130.7(2) . . ?
C88 O20 V1 129.4(2) . . ?
V2 O20 V1 98.77(11) . . ?
O20 C88 C89 115.2(4) . . ?
O20 C88 H88A 108.5 . . ?
C89 C88 H88A 108.5 . . ?
O20 C88 H88B 108.5 . . ?
C89 C88 H88B 108.5 . . ?
H88A C88 H88B 107.5 . . ?
C88 C89 C90 110.7(6) . . ?
C88 C89 H89A 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C90 C89 H89B 109.5 . . ?
H89A C89 H89B 108.1 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O21 V4 125.8(3) . . ?
C91 O21 V3 127.0(3) . . ?
V4 O21 V3 100.82(10) . . ?
C92 C91 O21 121.0(6) . . ?
C92 C91 H91A 107.1 . . ?
O21 C91 H91A 107.1 . . ?
C92 C91 H91B 107.1 . . ?
O21 C91 H91B 107.1 . . ?
H91A C91 H91B 106.8 . . ?
C91 C92 C93 109.2(9) . . ?
C91 C92 H92A 109.8 . . ?
C93 C92 H92A 109.8 . . ?
C91 C92 H92B 109.8 . . ?
C93 C92 H92B 109.8 . . ?
H92A C92 H92B 108.3 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O22 V4 124.8(2) . . ?
C94 O22 V3 127.2(2) . . ?
V4 O22 V3 100.07(10) . . ?
C95 C94 O22 114.6(4) . . ?
C95 C94 H94A 108.6 . . ?
O22 C94 H94A 108.6 . . ?
C95 C94 H94B 108.6 . . ?
O22 C94 H94B 108.6 . . ?
H94A C94 H94B 107.6 . . ?
C94 C95 C96 111.5(5) . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O23 K1 O23 180.00(8) . 3_666 ?
O23 K1 O24 91.10(6) . . ?
O23 K1 O24 88.90(6) 3_666 . ?
O23 K1 O24 88.90(6) . 3_666 ?
O23 K1 O24 91.10(7) 3_666 3_666 ?
O24 K1 O24 180.0 . 3_666 ?
O23 K1 V4 22.74(5) . 3_666 ?
O23 K1 V4 157.26(5) 3_666 3_666 ?
O24 K1 V4 113.83(5) . 3_666 ?
O24 K1 V4 66.17(5) 3_666 3_666 ?
O23 K1 V4 157.26(5) . . ?
O23 K1 V4 22.74(5) 3_666 . ?
O24 K1 V4 66.17(5) . . ?
O24 K1 V4 113.83(5) 3_666 . ?
V4 K1 V4 180.0 3_666 . ?
N1 C97 C98 178.6(16) . . ?
N1X C97X C98X 176.3(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 V3 O24 V2 138.69(16) . . . . ?
O22 V3 O24 V2 -141.96(16) . . . . ?
O8 V3 O24 V2 -47.63(17) . . . . ?
O5 V3 O24 V2 44.55(18) . . . . ?
V4 V3 O24 V2 177.75(13) . . . . ?
O21 V3 O24 K1 -40.42(12) . . . . ?
O22 V3 O24 K1 38.93(11) . . . . ?
O8 V3 O24 K1 133.26(11) . . . . ?
O5 V3 O24 K1 -134.56(11) . . . . ?
V4 V3 O24 K1 -1.36(11) . . . . ?
O19 V2 O24 V3 -140.57(17) . . . . ?
O20 V2 O24 V3 140.14(16) . . . . ?
O7 V2 O24 V3 45.05(18) . . . . ?
O4 V2 O24 V3 -45.86(17) . . . . ?
O2 V2 O24 V3 -9.5(7) . . . . ?
V1 V2 O24 V3 -178.94(13) . . . . ?
O19 V2 O24 K1 38.55(12) . . . . ?
O20 V2 O24 K1 -40.74(11) . . . . ?
O7 V2 O24 K1 -135.83(11) . . . . ?
O4 V2 O24 K1 133.26(11) . . . . ?
O2 V2 O24 K1 169.6(6) . . . . ?
V1 V2 O24 K1 0.18(11) . . . . ?
V1 O1 C1 O2 -7.0(7) . . . . ?
V1 O1 C1 C2 169.8(3) . . . . ?
V2 O2 C1 O1 6.4(7) . . . . ?
V2 O2 C1 C2 -170.4(3) . . . . ?
O1 C1 C2 O3 171.7(4) . . . . ?
O2 C1 C2 O3 -11.2(6) . . . . ?
O1 C1 C2 C3 51.9(6) . . . . ?
O2 C1 C2 C3 -131.0(4) . . . . ?
O1 C1 C2 C9 -69.9(5) . . . . ?
O2 C1 C2 C9 107.2(5) . . . . ?
O3 C2 C3 C4 -92.3(5) . . . . ?
C1 C2 C3 C4 29.4(6) . . . . ?
C9 C2 C3 C4 146.3(5) . . . . ?
O3 C2 C3 C8 81.3(5) . . . . ?
C1 C2 C3 C8 -157.0(4) . . . . ?
C9 C2 C3 C8 -40.1(6) . . . . ?
C8 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C5 174.5(5) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 -1.8(9) . . . . ?
C5 C6 C7 C8 1.0(9) . . . . ?
C6 C7 C8 C3 0.7(8) . . . . ?
C4 C3 C8 C7 -1.6(8) . . . . ?
C2 C3 C8 C7 -175.4(5) . . . . ?
O3 C2 C9 C10 -163.5(4) . . . . ?
C3 C2 C9 C10 -43.8(6) . . . . ?
C1 C2 C9 C10 77.9(5) . . . . ?
O3 C2 C9 C14 18.1(7) . . . . ?
C3 C2 C9 C14 137.9(5) . . . . ?
C1 C2 C9 C14 -100.5(6) . . . . ?
C14 C9 C10 C11 0.5(8) . . . . ?
C2 C9 C10 C11 -177.9(5) . . . . ?
C9 C10 C11 C12 0.5(10) . . . . ?
C10 C11 C12 C13 -1.5(13) . . . . ?
C11 C12 C13 C14 1.5(16) . . . . ?
C10 C9 C14 C13 -0.5(10) . . . . ?
C2 C9 C14 C13 177.9(7) . . . . ?
C12 C13 C14 C9 -0.4(14) . . . . ?
V2 O4 C15 O5 -0.1(6) . . . . ?
V2 O4 C15 C16 -176.3(3) . . . . ?
V3 O5 C15 O4 -3.0(6) . . . . ?
V3 O5 C15 C16 172.9(3) . . . . ?
O4 C15 C16 O6 5.5(5) . . . . ?
O5 C15 C16 O6 -171.0(4) . . . . ?
O4 C15 C16 C17 -114.4(5) . . . . ?
O5 C15 C16 C17 69.1(6) . . . . ?
O4 C15 C16 C23 122.0(4) . . . . ?
O5 C15 C16 C23 -54.5(5) . . . . ?
O6 C16 C17 C22 -126.1(8) . . . . ?
C23 C16 C17 C22 116.5(8) . . . . ?
C15 C16 C17 C22 -6.8(10) . . . . ?
O6 C16 C17 C18 55.4(8) . . . . ?
C23 C16 C17 C18 -61.9(8) . . . . ?
C15 C16 C17 C18 174.7(6) . . . . ?
C22 C17 C18 C19 2.1(14) . . . . ?
C16 C17 C18 C19 -179.3(8) . . . . ?
C17 C18 C19 C20 0.6(16) . . . . ?
C18 C19 C20 C21 4.4(19) . . . . ?
C19 C20 C21 C22 -12(2) . . . . ?
C18 C17 C22 C21 -9.3(15) . . . . ?
C16 C17 C22 C21 172.3(10) . . . . ?
C20 C21 C22 C17 15(2) . . . . ?
O6 C16 C23 C24 10.3(7) . . . . ?
C17 C16 C23 C24 129.3(6) . . . . ?
C15 C16 C23 C24 -107.3(6) . . . . ?
O6 C16 C23 C28 -169.8(5) . . . . ?
C17 C16 C23 C28 -50.8(6) . . . . ?
C15 C16 C23 C28 72.6(6) . . . . ?
C28 C23 C24 C25 1.7(11) . . . . ?
C16 C23 C24 C25 -178.4(7) . . . . ?
C23 C24 C25 C26 -1.8(14) . . . . ?
C24 C25 C26 C27 1.1(14) . . . . ?
C25 C26 C27 C28 -0.2(12) . . . . ?
C26 C27 C28 C23 0.2(10) . . . . ?
C24 C23 C28 C27 -0.9(9) . . . . ?
C16 C23 C28 C27 179.2(5) . . . . ?
V2 O7 C29 O8 -0.2(6) . . . . ?
V2 O7 C29 C30 178.6(3) . . . . ?
V3 O8 C29 O7 -4.3(6) . . . . ?
V3 O8 C29 C30 176.9(3) . . . . ?
O7 C29 C30 O9 0.8(5) . . . . ?
O8 C29 C30 O9 179.7(3) . . . . ?
O7 C29 C30 C37 -114.2(4) . . . . ?
O8 C29 C30 C37 64.8(5) . . . . ?
O7 C29 C30 C31 122.3(4) . . . . ?
O8 C29 C30 C31 -58.7(5) . . . . ?
O9 C30 C31 C32 -26.5(7) . . . . ?
C37 C30 C31 C32 91.1(6) . . . . ?
C29 C30 C31 C32 -147.5(6) . . . . ?
O9 C30 C31 C36 160.7(5) . . . . ?
C37 C30 C31 C36 -81.8(6) . . . . ?
C29 C30 C31 C36 39.7(7) . . . . ?
C36 C31 C32 C33 -3.3(11) . . . . ?
C30 C31 C32 C33 -176.6(8) . . . . ?
C31 C32 C33 C34 2.2(15) . . . . ?
C32 C33 C34 C35 0.8(14) . . . . ?
C33 C34 C35 C36 -2.7(12) . . . . ?
C34 C35 C36 C31 1.6(10) . . . . ?
C32 C31 C36 C35 1.4(9) . . . . ?
C30 C31 C36 C35 174.3(5) . . . . ?
O9 C30 C37 C38 -14.8(5) . . . . ?
C31 C30 C37 C38 -134.5(5) . . . . ?
C29 C30 C37 C38 101.9(5) . . . . ?
O9 C30 C37 C42 167.2(4) . . . . ?
C31 C30 C37 C42 47.5(5) . . . . ?
C29 C30 C37 C42 -76.2(5) . . . . ?
C42 C37 C38 C39 -1.6(8) . . . . ?
C30 C37 C38 C39 -179.8(5) . . . . ?
C37 C38 C39 C40 1.4(10) . . . . ?
C38 C39 C40 C41 -0.1(10) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C40 C41 C42 C37 0.7(8) . . . . ?
C38 C37 C42 C41 0.6(7) . . . . ?
C30 C37 C42 C41 178.7(4) . . . . ?
V4 O11 C43 O10 -1.5(6) . . . . ?
V4 O11 C43 C44 177.8(3) . . . . ?
V3 O10 C43 O11 3.1(6) . . . . ?
V3 O10 C43 C44 -176.2(3) . . . . ?
O11 C43 C44 O12 3.7(6) . . . . ?
O10 C43 C44 O12 -176.9(4) . . . . ?
O11 C43 C44 C45 -112.9(5) . . . . ?
O10 C43 C44 C45 66.5(6) . . . . ?
O11 C43 C44 C51 121.0(5) . . . . ?
O10 C43 C44 C51 -59.6(6) . . . . ?
O12 C44 C45 C46 -12.5(7) . . . . ?
C51 C44 C45 C46 -131.3(6) . . . . ?
C43 C44 C45 C46 104.3(6) . . . . ?
O12 C44 C45 C50 166.8(5) . . . . ?
C51 C44 C45 C50 48.0(7) . . . . ?
C43 C44 C45 C50 -76.4(7) . . . . ?
C50 C45 C46 C47 -0.6(11) . . . . ?
C44 C45 C46 C47 178.7(8) . . . . ?
C45 C46 C47 C48 0.8(17) . . . . ?
C46 C47 C48 C49 -1(2) . . . . ?
C47 C48 C49 C50 0.5(17) . . . . ?
C46 C45 C50 C49 0.2(10) . . . . ?
C44 C45 C50 C49 -179.1(5) . . . . ?
C48 C49 C50 C45 -0.2(12) . . . . ?
O12 C44 C51 C56 90.0(6) . . . . ?
C45 C44 C51 C56 -150.7(6) . . . . ?
C43 C44 C51 C56 -27.9(7) . . . . ?
O12 C44 C51 C52 -83.6(7) . . . . ?
C45 C44 C51 C52 35.6(8) . . . . ?
C43 C44 C51 C52 158.4(6) . . . . ?
C56 C51 C52 C53 -1.1(11) . . . . ?
C44 C51 C52 C53 172.8(7) . . . . ?
C51 C52 C53 C54 -0.4(13) . . . . ?
C52 C53 C54 C55 2.3(12) . . . . ?
C53 C54 C55 C56 -2.5(10) . . . . ?
C52 C51 C56 C55 0.8(8) . . . . ?
C44 C51 C56 C55 -173.0(5) . . . . ?
C54 C55 C56 C51 0.9(9) . . . . ?
V1 O14 C57 O13 -12.6(5) 3_666 . . . ?
V1 O14 C57 C58 168.0(2) 3_666 . . . ?
V4 O13 C57 O14 -5.5(6) . . . . ?
V4 O13 C57 C58 174.0(2) . . . . ?
O14 C57 C58 O15 168.6(3) . . . . ?
O13 C57 C58 O15 -10.9(5) . . . . ?
O14 C57 C58 C59 52.3(4) . . . . ?
O13 C57 C58 C59 -127.2(4) . . . . ?
O14 C57 C58 C65 -70.8(4) . . . . ?
O13 C57 C58 C65 109.7(4) . . . . ?
O15 C58 C59 C64 152.3(4) . . . . ?
C65 C58 C59 C64 31.3(6) . . . . ?
C57 C58 C59 C64 -90.3(5) . . . . ?
O15 C58 C59 C60 -27.1(5) . . . . ?
C65 C58 C59 C60 -148.1(4) . . . . ?
C57 C58 C59 C60 90.4(5) . . . . ?
C64 C59 C60 C61 -1.0(8) . . . . ?
C58 C59 C60 C61 178.4(5) . . . . ?
C59 C60 C61 C62 -0.1(10) . . . . ?
C60 C61 C62 C63 1.1(10) . . . . ?
C61 C62 C63 C64 -0.9(10) . . . . ?
C60 C59 C64 C63 1.1(8) . . . . ?
C58 C59 C64 C63 -178.3(5) . . . . ?
C62 C63 C64 C59 -0.1(9) . . . . ?
O15 C58 C65 C70 155.1(4) . . . . ?
C59 C58 C65 C70 -85.8(5) . . . . ?
C57 C58 C65 C70 35.6(6) . . . . ?
O15 C58 C65 C66 -28.4(6) . . . . ?
C59 C58 C65 C66 90.7(5) . . . . ?
C57 C58 C65 C66 -147.9(4) . . . . ?
C70 C65 C66 C67 -0.8(8) . . . . ?
C58 C65 C66 C67 -177.4(6) . . . . ?
C65 C66 C67 C68 1.5(11) . . . . ?
C66 C67 C68 C69 -2.0(11) . . . . ?
C67 C68 C69 C70 1.7(10) . . . . ?
C68 C69 C70 C65 -0.9(8) . . . . ?
C66 C65 C70 C69 0.5(7) . . . . ?
C58 C65 C70 C69 176.9(5) . . . . ?
V1 O17 C71 O16 -2.3(6) 3_666 . . . ?
V1 O17 C71 C72 179.8(3) 3_666 . . . ?
V4 O16 C71 O17 -6.4(6) . . . . ?
V4 O16 C71 C72 171.5(3) . . . . ?
O17 C71 C72 O18 -22.2(6) . . . . ?
O16 C71 C72 O18 159.7(4) . . . . ?
O17 C71 C72 C79 -138.5(4) . . . . ?
O16 C71 C72 C79 43.4(5) . . . . ?
O17 C71 C72 C73 96.6(4) . . . . ?
O16 C71 C72 C73 -81.5(5) . . . . ?
O18 C72 C73 C78 -32.9(6) . . . . ?
C79 C72 C73 C78 86.2(6) . . . . ?
C71 C72 C73 C78 -150.5(5) . . . . ?
O18 C72 C73 C74 145.3(5) . . . . ?
C79 C72 C73 C74 -95.6(6) . . . . ?
C71 C72 C73 C74 27.7(7) . . . . ?
C78 C73 C74 C75 -0.9(9) . . . . ?
C72 C73 C74 C75 -179.1(6) . . . . ?
C73 C74 C75 C76 0.0(12) . . . . ?
C74 C75 C76 C77 0.4(13) . . . . ?
C75 C76 C77 C78 0.1(13) . . . . ?
C74 C73 C78 C77 1.5(9) . . . . ?
C72 C73 C78 C77 179.7(6) . . . . ?
C76 C77 C78 C73 -1.1(12) . . . . ?
O18 C72 C79 C84 159.3(5) . . . . ?
C73 C72 C79 C84 38.4(6) . . . . ?
C71 C72 C79 C84 -83.6(6) . . . . ?
O18 C72 C79 C80 -24.0(6) . . . . ?
C73 C72 C79 C80 -144.9(5) . . . . ?
C71 C72 C79 C80 93.1(5) . . . . ?
C84 C79 C80 C81 -2.1(9) . . . . ?
C72 C79 C80 C81 -178.8(6) . . . . ?
C79 C80 C81 C82 -0.3(12) . . . . ?
C80 C81 C82 C83 2.7(15) . . . . ?
C81 C82 C83 C84 -2.7(15) . . . . ?
C80 C79 C84 C83 2.1(9) . . . . ?
C72 C79 C84 C83 178.9(6) . . . . ?
C82 C83 C84 C79 0.2(12) . . . . ?
V1 O19 C85 C86X -61.8(19) . . . . ?
V2 O19 C85 C86X 136.8(17) . . . . ?
V1 O19 C85 C86 -102.8(6) . . . . ?
V2 O19 C85 C86 95.7(7) . . . . ?
O19 C85 C86 C87 177.7(8) . . . . ?
O19 C85 C86X C87 -95(3) . . . . ?
V2 O20 C88 C89 -79.1(5) . . . . ?
V1 O20 C88 C89 86.0(5) . . . . ?
O20 C88 C89 C90 -174.5(4) . . . . ?
V4 O21 C91 C92 -120.0(7) . . . . ?
V3 O21 C91 C92 93.7(8) . . . . ?
O21 C91 C92 C93 60.0(10) . . . . ?
V4 O22 C94 C95 96.0(4) . . . . ?
V3 O22 C94 C95 -121.4(4) . . . . ?
O22 C94 C95 C96 62.1(6) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 O4 0.84 2.06 2.512(5) 113.0 . yes
O12 H12 O11 0.84 2.03 2.534(5) 118.3 . yes
O15 H15 O13 0.84 2.13 2.567(4) 111.7 . yes
O15 H15 N1X 0.84 2.19 2.702(13) 119.4 . yes
O18 H18 O17 0.84 2.15 2.593(4) 113.1 . yes
C85 H85D O4 0.99 2.62 3.283(7) 124.5 . yes
C86 H86A O4 0.99 2.64 3.381(10) 132.2 . yes
C86X H86D O14 0.99 2.65 3.43(2) 134.9 3_666 yes
C91 H91A O16 0.99 2.30 3.011(6) 128.0 . yes
C91 H91B O5 0.99 2.59 3.109(6) 112.8 . yes
C94 H94A O8 0.99 2.48 3.137(5) 123.7 . yes
C94 H94B O13 0.99 2.50 3.073(5) 116.2 . yes

_refine_diff_density_max         0.786
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 2320778'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT241_7                   
;
PROBLEM: High   'MainMol' Ueq as Compared to Neighbors of        C87 Check 
RESPONSE: Part of a disordered group; 
some geom & ADP restraints have been applied.
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H188 K0.20 O48 V8, 7(N C2 H3)'
_chemical_formula_sum            'C206 H209 K0.20 N7 O48 V8'
_chemical_formula_weight         3966.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 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 0.0063 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1960 0.2422 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2969 0.5137 '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                   21.378(3)
_cell_length_b                   19.274(3)
_cell_length_c                   25.446(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.554(2)
_cell_angle_gamma                90
_cell_volume                     9752(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    10689
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.15

_exptl_crystal_description       'Diamond block'
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             4132
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    0.421
_shelx_estimated_absorpt_T_min   0.932
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6943
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            94774
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        24.619
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             24018
_reflns_number_gt                14951
_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 APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXS (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
'Squeezed solvent included in the formula.,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)+(0.1437P)²+1.2873P] 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         24018
_refine_ls_number_parameters     1267
_refine_ls_number_restraints     603
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2534
_refine_ls_wR_factor_gt          0.2133
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.033
_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
V1 V 0.47171(3) 0.31267(3) 0.40807(3) 0.03316(15) Uani 1 1 d . . . . .
V2 V 0.37807(3) 0.32103(3) 0.47041(3) 0.03409(15) Uani 1 1 d . . . . .
V3 V 0.35068(3) 0.43915(3) 0.55731(2) 0.03025(14) Uani 1 1 d . . . . .
V4 V 0.41384(3) 0.57610(3) 0.60433(2) 0.03270(15) Uani 1 1 d . . . . .
O23 O 0.52694(12) 0.39809(12) 0.42018(10) 0.0334(5) Uani 1 1 d . . . . .
O24 O 0.38976(12) 0.40659(12) 0.51285(10) 0.0329(5) Uani 1 1 d . . . . .
O1 O 0.42687(13) 0.21939(13) 0.38799(11) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.35508(14) 0.22545(13) 0.43355(11) 0.0410(6) Uani 1 1 d . . . . .
C1 C 0.3790(2) 0.1963(2) 0.40069(17) 0.0411(8) Uani 1 1 d . . . . .
C2 C 0.3442(2) 0.1291(2) 0.37117(18) 0.0454(9) Uani 1 1 d . . . . .
O3 O 0.29731(17) 0.10669(16) 0.39490(16) 0.0618(9) Uani 1 1 d . . . . .
H3 H 0.269213 0.138389 0.391823 0.093 Uiso 1 1 calc R U . . .
C3 C 0.3941(2) 0.0707(2) 0.37729(18) 0.0427(9) Uani 1 1 d . . . . .
C4 C 0.4538(2) 0.0665(2) 0.42318(19) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.465671 0.102404 0.450648 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4967(2) 0.0101(2) 0.4298(2) 0.0542(11) Uani 1 1 d . . . . .
H5 H 0.537608 0.007774 0.461566 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4797(2) -0.0424(2) 0.3900(2) 0.0534(11) Uani 1 1 d . . . . .
H6A H 0.509256 -0.080516 0.393922 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4201(3) -0.0389(2) 0.3449(2) 0.0560(11) Uani 1 1 d . . . . .
H7 H 0.408143 -0.075075 0.317636 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3768(2) 0.0167(2) 0.33837(19) 0.0492(10) Uani 1 1 d . . . . .
H8 H 0.335132 0.017960 0.307231 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3060(2) 0.1504(2) 0.3096(2) 0.0499(10) Uani 1 1 d . . . . .
C10 C 0.3404(2) 0.1588(2) 0.27295(19) 0.0513(10) Uani 1 1 d . . . . .
H10 H 0.387305 0.149855 0.285903 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3065(3) 0.1804(2) 0.2174(2) 0.0621(13) Uani 1 1 d . . . . .
H11 H 0.330543 0.185764 0.192869 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2394(3) 0.1938(4) 0.1979(3) 0.0850(18) Uani 1 1 d . . . . .
H12A H 0.216614 0.208869 0.160107 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2050(3) 0.1853(4) 0.2336(3) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.158090 0.194524 0.220077 0.108 Uiso 1 1 calc R U . . .
C14 C 0.2374(3) 0.1634(3) 0.2890(2) 0.0684(14) Uani 1 1 d . . . . .
H14 H 0.212490 0.157386 0.312819 0.082 Uiso 1 1 calc R U . . .
O4 O 0.37834(13) 0.26972(13) 0.53960(11) 0.0414(6) Uani 1 1 d . . . . .
O5 O 0.35825(13) 0.34599(13) 0.59746(11) 0.0381(6) Uani 1 1 d . . . . .
C15 C 0.37064(18) 0.28674(18) 0.58433(16) 0.0357(8) Uani 1 1 d . . . . .
C16 C 0.3821(2) 0.2267(2) 0.62768(19) 0.0475(9) Uani 1 1 d . . . . .
O6 O 0.40444(18) 0.16744(16) 0.60622(15) 0.0590(8) Uani 1 1 d . . . . .
H6 H 0.398939 0.174125 0.572182 0.089 Uiso 1 1 calc R U . . .
C17 C 0.31766(14) 0.20822(18) 0.63623(17) 0.0561(11) Uani 1 1 d G U . . .
C18 C 0.32127(16) 0.1540(2) 0.67329(19) 0.0902(19) Uani 1 1 d G U . . .
H18A H 0.363221 0.132357 0.693285 0.108 Uiso 1 1 calc R U . . .
C19 C 0.2635(2) 0.1316(2) 0.6811(2) 0.100(2) Uani 1 1 d G U . . .
H19 H 0.265969 0.094554 0.706419 0.120 Uiso 1 1 calc R U . . .
C20 C 0.20212(18) 0.1633(3) 0.6518(3) 0.130(3) Uani 1 1 d G U . . .
H20 H 0.162639 0.147958 0.657170 0.156 Uiso 1 1 calc R U . . .
C21 C 0.19851(15) 0.2175(3) 0.6148(3) 0.162(4) Uani 1 1 d G U . . .
H21 H 0.156561 0.239166 0.594786 0.194 Uiso 1 1 calc R U . . .
C22 C 0.25628(17) 0.2399(2) 0.6070(2) 0.111(3) Uani 1 1 d G U . . .
H22 H 0.253812 0.276970 0.581651 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4364(2) 0.2457(2) 0.68381(19) 0.0524(10) Uani 1 1 d . . . . .
C24 C 0.5002(3) 0.2155(3) 0.7018(3) 0.0697(14) Uani 1 1 d . . . . .
H24 H 0.510792 0.183376 0.678020 0.084 Uiso 1 1 calc R U . . .
C25 C 0.5483(3) 0.2322(3) 0.7541(3) 0.0827(18) Uani 1 1 d . . . . .
H25 H 0.591045 0.210277 0.766082 0.099 Uiso 1 1 calc R U . . .
C26 C 0.5350(3) 0.2800(3) 0.7891(3) 0.0775(16) Uani 1 1 d . . . . .
H26 H 0.568750 0.292043 0.824253 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4715(3) 0.3103(3) 0.7722(2) 0.0670(13) Uani 1 1 d . . . . .
H27 H 0.461261 0.342449 0.796159 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4228(2) 0.2930(3) 0.7196(2) 0.0544(11) Uani 1 1 d . . . . .
H28 H 0.379559 0.313868 0.708151 0.065 Uiso 1 1 calc R U . . .
O7 O 0.27870(13) 0.33618(14) 0.44406(11) 0.0402(6) Uani 1 1 d . . . . .
O8 O 0.25840(12) 0.41548(13) 0.50031(11) 0.0355(5) Uani 1 1 d . . . . .
C29 C 0.24040(18) 0.37257(19) 0.46019(15) 0.0354(7) Uani 1 1 d . . . . .
C30 C 0.16375(18) 0.3645(2) 0.42491(16) 0.0411(8) Uani 1 1 d . . . . .
O9 O 0.15550(15) 0.31451(16) 0.38244(12) 0.0511(7) Uani 1 1 d . . . . .
H9 H 0.173314 0.277011 0.397371 0.077 Uiso 1 1 calc R U . . .
C31 C 0.12418(19) 0.3434(2) 0.46222(18) 0.0467(9) Uani 1 1 d . . . . .
C32 C 0.0703(2) 0.2977(3) 0.4391(2) 0.0713(15) Uani 1 1 d . . . . .
H32 H 0.061028 0.278602 0.402594 0.086 Uiso 1 1 calc R U . . .
C33 C 0.0302(3) 0.2801(4) 0.4693(3) 0.089(2) Uani 1 1 d . . . . .
H33 H -0.005717 0.248123 0.453687 0.107 Uiso 1 1 calc R U . . .
C34 C 0.0419(3) 0.3085(4) 0.5219(2) 0.0758(16) Uani 1 1 d . . . . .
H34 H 0.013790 0.296602 0.541985 0.091 Uiso 1 1 calc R U . . .
C35 C 0.0935(2) 0.3531(3) 0.5447(2) 0.0608(12) Uani 1 1 d . . . . .
H35 H 0.101277 0.372927 0.580712 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1360(2) 0.3706(2) 0.51547(19) 0.0494(10) Uani 1 1 d . . . . .
H36 H 0.172816 0.401174 0.532299 0.059 Uiso 1 1 calc R U . . .
C37 C 0.13862(19) 0.4333(2) 0.39526(17) 0.0430(9) Uani 1 1 d . . . . .
C38 C 0.1274(3) 0.4407(3) 0.3382(2) 0.0600(12) Uani 1 1 d . . . . .
H38 H 0.135352 0.402594 0.317735 0.072 Uiso 1 1 calc R U . . .
C39 C 0.1047(3) 0.5032(3) 0.3109(2) 0.0736(16) Uani 1 1 d . . . . .
H39 H 0.096710 0.507097 0.271704 0.088 Uiso 1 1 calc R U . . .
C40 C 0.0936(2) 0.5595(3) 0.3393(2) 0.0636(13) Uani 1 1 d . . . . .
H40 H 0.078448 0.602146 0.320079 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1049(2) 0.5534(3) 0.3963(2) 0.0537(11) Uani 1 1 d . . . . .
H41 H 0.097684 0.591935 0.416671 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1267(2) 0.4904(2) 0.42358(19) 0.0502(10) Uani 1 1 d . . . . .
H42 H 0.133597 0.486371 0.462531 0.060 Uiso 1 1 calc R U . . .
O10 O 0.29420(12) 0.46292(13) 0.60689(10) 0.0347(5) Uani 1 1 d . . . . .
O11 O 0.34251(13) 0.56396(13) 0.64388(11) 0.0378(6) Uani 1 1 d . . . . .
C43 C 0.30177(18) 0.5149(2) 0.63820(15) 0.0362(8) Uani 1 1 d . . . . .
C44 C 0.2578(2) 0.5209(3) 0.67468(18) 0.0492(9) Uani 1 1 d D U . . .
O12 O 0.27327(18) 0.5829(2) 0.70521(18) 0.0872(14) Uani 1 1 d . . . . .
H12 H 0.262539 0.616613 0.682731 0.131 Uiso 1 1 calc R U . . .
C45 C 0.2825(6) 0.4733(5) 0.7226(3) 0.0460(18) Uani 0.524(8) 1 d D U P A 1
C46 C 0.3207(4) 0.4929(6) 0.7762(3) 0.0536(19) Uani 0.524(8) 1 d D U P A 1
H46 H 0.334542 0.539758 0.784574 0.064 Uiso 0.524(8) 1 calc R U P A 1
C47 C 0.3390(5) 0.4425(6) 0.8187(4) 0.065(2) Uani 0.524(8) 1 d D U P A 1
H47 H 0.366007 0.455493 0.856270 0.077 Uiso 0.524(8) 1 calc R U P A 1
C48 C 0.3191(12) 0.3752(7) 0.8075(5) 0.065(3) Uani 0.524(8) 1 d D U P A 1
H48 H 0.330009 0.342266 0.837349 0.078 Uiso 0.524(8) 1 calc R U P A 1
C49 C 0.2832(5) 0.3552(6) 0.7528(5) 0.0605(19) Uani 0.524(8) 1 d D U P A 1
H49 H 0.270944 0.308045 0.744014 0.073 Uiso 0.524(8) 1 calc R U P A 1
C50 C 0.2650(6) 0.4059(6) 0.7101(4) 0.0509(19) Uani 0.524(8) 1 d D U P A 1
H50 H 0.240125 0.392795 0.672167 0.061 Uiso 0.524(8) 1 calc R U P A 1
C45X C 0.2718(7) 0.4491(6) 0.7103(4) 0.052(2) Uani 0.476(8) 1 d D U P A 2
C46X C 0.3104(5) 0.4484(6) 0.7674(4) 0.0550(19) Uani 0.476(8) 1 d D U P A 2
H46X H 0.328030 0.491215 0.785125 0.066 Uiso 0.476(8) 1 calc R U P A 2
C47X C 0.3250(13) 0.3883(8) 0.8008(6) 0.066(3) Uani 0.476(8) 1 d D U P A 2
H47X H 0.353911 0.390676 0.839362 0.079 Uiso 0.476(8) 1 calc R U P A 2
C48X C 0.2974(6) 0.3262(6) 0.7777(4) 0.069(2) Uani 0.476(8) 1 d D U P A 2
H48X H 0.304244 0.285760 0.800445 0.083 Uiso 0.476(8) 1 calc R U P A 2
C49X C 0.2594(6) 0.3236(6) 0.7204(5) 0.065(2) Uani 0.476(8) 1 d D U P A 2
H49X H 0.241078 0.280693 0.703154 0.078 Uiso 0.476(8) 1 calc R U P A 2
C50X C 0.2482(6) 0.3835(6) 0.6883(4) 0.0503(19) Uani 0.476(8) 1 d D U P A 2
H50X H 0.222980 0.379885 0.648928 0.060 Uiso 0.476(8) 1 calc R U P A 2
C51 C 0.1829(2) 0.5213(2) 0.63775(18) 0.0451(9) Uani 1 1 d . . . . .
C52 C 0.1355(2) 0.5036(4) 0.6614(2) 0.0772(18) Uani 1 1 d . . . . .
H52 H 0.150245 0.486486 0.698985 0.093 Uiso 1 1 calc R U . . .
C53 C 0.0678(3) 0.5108(4) 0.6308(3) 0.0822(19) Uani 1 1 d . . . . .
H53 H 0.036281 0.497585 0.647373 0.099 Uiso 1 1 calc R U . . .
C54 C 0.0450(2) 0.5368(3) 0.5768(2) 0.0591(12) Uani 1 1 d . . . . .
H54 H -0.001754 0.542942 0.556191 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0916(2) 0.5536(2) 0.5534(2) 0.0537(11) Uani 1 1 d . . . . .
H55 H 0.076897 0.571118 0.515863 0.064 Uiso 1 1 calc R U . . .
C56 C 0.1594(2) 0.5454(2) 0.58359(18) 0.0443(9) Uani 1 1 d . . . . .
H56 H 0.190500 0.556781 0.566235 0.053 Uiso 1 1 calc R U . . .
O13 O 0.37173(13) 0.67144(13) 0.59526(11) 0.0390(6) Uani 1 1 d . . . . .
O14 O 0.44146(13) 0.74177(13) 0.57334(11) 0.0383(6) Uani 1 1 d . . . . .
C57 C 0.38823(18) 0.72890(19) 0.58143(15) 0.0360(8) Uani 1 1 d . . . . .
C58 C 0.33690(19) 0.78869(19) 0.57448(18) 0.0400(8) Uani 1 1 d . . . . .
O15 O 0.27635(16) 0.75962(16) 0.57472(16) 0.0610(9) Uani 1 1 d . . . . .
H15 H 0.283384 0.740495 0.606034 0.091 Uiso 1 1 calc R U . . .
C59 C 0.32107(19) 0.8225(2) 0.51711(18) 0.0426(9) Uani 1 1 d . . . . .
C60 C 0.2676(3) 0.7973(3) 0.4706(2) 0.0656(13) Uani 1 1 d . . . . .
H60 H 0.242617 0.758354 0.474956 0.079 Uiso 1 1 calc R U . . .
C61 C 0.2506(3) 0.8288(3) 0.4181(2) 0.0720(15) Uani 1 1 d . . . . .
H61 H 0.213921 0.811545 0.386794 0.086 Uiso 1 1 calc R U . . .
C62 C 0.2865(3) 0.8846(3) 0.4111(2) 0.0710(14) Uani 1 1 d . . . . .
H62 H 0.274495 0.906349 0.375232 0.085 Uiso 1 1 calc R U . . .
C63 C 0.3402(3) 0.9091(3) 0.4566(2) 0.0676(14) Uani 1 1 d . . . . .
H63 H 0.365829 0.947169 0.451869 0.081 Uiso 1 1 calc R U . . .
C64 C 0.3568(2) 0.8784(3) 0.50891(19) 0.0567(11) Uani 1 1 d . . . . .
H64 H 0.393578 0.896041 0.539959 0.068 Uiso 1 1 calc R U . . .
C65 C 0.3657(2) 0.8406(2) 0.62352(18) 0.0452(9) Uani 1 1 d . . . . .
C66 C 0.3205(3) 0.8727(3) 0.6436(3) 0.0715(16) Uani 1 1 d . . . . .
H66 H 0.274208 0.860687 0.628487 0.086 Uiso 1 1 calc R U . . .
C67 C 0.3435(3) 0.9223(3) 0.6859(3) 0.092(2) Uani 1 1 d . . . . .
H67 H 0.312546 0.943846 0.699624 0.111 Uiso 1 1 calc R U . . .
C68 C 0.4102(3) 0.9409(3) 0.7082(3) 0.0802(18) Uani 1 1 d . . . . .
H68 H 0.425114 0.975192 0.736898 0.096 Uiso 1 1 calc R U . . .
C69 C 0.4553(3) 0.9093(2) 0.6886(2) 0.0572(11) Uani 1 1 d . . . . .
H69 H 0.501434 0.921913 0.703563 0.069 Uiso 1 1 calc R U . . .
C70 C 0.4329(2) 0.8593(2) 0.64700(18) 0.0458(9) Uani 1 1 d . . . . .
H70 H 0.464369 0.837101 0.634188 0.055 Uiso 1 1 calc R U . . .
O16 O 0.47129(13) 0.59968(14) 0.68494(11) 0.0402(6) Uani 1 1 d . . . . .
O17 O 0.54275(13) 0.67985(13) 0.67564(10) 0.0385(6) Uani 1 1 d . . . . .
C71 C 0.51763(18) 0.6433(2) 0.70413(15) 0.0379(8) Uani 1 1 d . . . . .
C72 C 0.5451(2) 0.6555(2) 0.76788(16) 0.0465(9) Uani 1 1 d . . . . .
O18 O 0.61014(16) 0.68519(18) 0.78383(12) 0.0571(8) Uani 1 1 d . . . . .
H18 H 0.610048 0.715659 0.760199 0.086 Uiso 1 1 calc R U . . .
C73 C 0.4977(2) 0.7063(2) 0.78182(18) 0.0525(11) Uani 1 1 d . . . . .
C74 C 0.4295(3) 0.7108(3) 0.7494(2) 0.0655(14) Uani 1 1 d . . . . .
H74 H 0.410549 0.681222 0.717588 0.079 Uiso 1 1 calc R U . . .
C75 C 0.3883(3) 0.7588(4) 0.7632(3) 0.0860(19) Uani 1 1 d . . . . .
H75 H 0.341815 0.762349 0.740550 0.103 Uiso 1 1 calc R U . . .
C76 C 0.4160(4) 0.8003(4) 0.8098(3) 0.096(2) Uani 1 1 d . . . . .
H76 H 0.388503 0.832278 0.819807 0.115 Uiso 1 1 calc R U . . .
C77 C 0.4817(4) 0.7959(3) 0.8413(3) 0.085(2) Uani 1 1 d . . . . .
H77 H 0.500143 0.825493 0.873153 0.102 Uiso 1 1 calc R U . . .
C78 C 0.5238(3) 0.7490(3) 0.8283(2) 0.0698(15) Uani 1 1 d . . . . .
H78 H 0.570118 0.746499 0.851476 0.084 Uiso 1 1 calc R U . . .
C79 C 0.5535(3) 0.5872(3) 0.79992(18) 0.0578(12) Uani 1 1 d . . . . .
C80 C 0.6150(3) 0.5517(3) 0.8164(2) 0.0742(15) Uani 1 1 d . . . . .
H80 H 0.651350 0.570186 0.807865 0.089 Uiso 1 1 calc R U . . .
C81 C 0.6223(4) 0.4890(4) 0.8455(3) 0.104(2) Uani 1 1 d . . . . .
H81 H 0.664493 0.465869 0.857859 0.124 Uiso 1 1 calc R U . . .
C82 C 0.5715(5) 0.4607(4) 0.8564(3) 0.106(3) Uani 1 1 d . . . . .
H82 H 0.577429 0.417738 0.875888 0.127 Uiso 1 1 calc R U . . .
C83 C 0.5096(4) 0.4947(4) 0.8391(3) 0.098(2) Uani 1 1 d . . . . .
H83 H 0.473162 0.474631 0.846650 0.118 Uiso 1 1 calc R U . . .
C84 C 0.5010(3) 0.5574(3) 0.8109(2) 0.0714(15) Uani 1 1 d . . . . .
H84 H 0.458579 0.580089 0.799020 0.086 Uiso 1 1 calc R U . . .
O19 O 0.47301(13) 0.30828(13) 0.48553(10) 0.0377(6) Uani 1 1 d D U . . .
C85 C 0.5261(3) 0.3134(4) 0.5356(2) 0.0958(19) Uani 1 1 d D U . . .
H85A H 0.514641 0.342493 0.562861 0.115 Uiso 0.706(11) 1 calc R U P B 1
H85B H 0.565962 0.333298 0.530113 0.115 Uiso 0.706(11) 1 calc R U P B 1
H85C H 0.504064 0.318403 0.563482 0.115 Uiso 0.294(11) 1 calc R U P B 2
H85D H 0.544645 0.359900 0.533320 0.115 Uiso 0.294(11) 1 calc R U P B 2
C86 C 0.5394(4) 0.2329(5) 0.5571(4) 0.111(3) Uani 0.706(11) 1 d D U P B 1
H86A H 0.498143 0.215847 0.561787 0.134 Uiso 0.706(11) 1 calc R U P B 1
H86B H 0.545179 0.205366 0.526307 0.134 Uiso 0.706(11) 1 calc R U P B 1
C87 C 0.5979(5) 0.2167(6) 0.6106(4) 0.153(4) Uani 1 1 d D U . . .
H87A H 0.599313 0.166632 0.617906 0.184 Uiso 0.706(11) 1 calc R U P B 1
H87B H 0.639863 0.231102 0.606613 0.184 Uiso 0.706(11) 1 calc R U P B 1
H87C H 0.592577 0.241638 0.642282 0.184 Uiso 0.706(11) 1 calc R U P B 1
H87D H 0.644343 0.199919 0.622592 0.184 Uiso 0.294(11) 1 calc R U P B 2
H87E H 0.589888 0.235757 0.643307 0.184 Uiso 0.294(11) 1 calc R U P B 2
H87F H 0.566863 0.178054 0.594712 0.184 Uiso 0.294(11) 1 calc R U P B 2
C86X C 0.5865(6) 0.2724(8) 0.5665(5) 0.072(4) Uani 0.294(11) 1 d D U P B 2
H86C H 0.621827 0.307408 0.584509 0.086 Uiso 0.294(11) 1 calc R U P B 2
H86D H 0.599121 0.250502 0.536586 0.086 Uiso 0.294(11) 1 calc R U P B 2
O20 O 0.38588(12) 0.35564(13) 0.39955(10) 0.0343(5) Uani 1 1 d . . . . .
C88 C 0.3365(2) 0.3884(2) 0.35108(18) 0.0467(9) Uani 1 1 d . . . . .
H88A H 0.360099 0.412831 0.329525 0.056 Uiso 1 1 calc R U . . .
H88B H 0.312083 0.423680 0.364390 0.056 Uiso 1 1 calc R U . . .
C89 C 0.2872(2) 0.3401(3) 0.31278(18) 0.0535(10) Uani 1 1 d . . . . .
H89A H 0.260150 0.318762 0.332870 0.064 Uiso 1 1 calc R U . . .
H89B H 0.311220 0.302440 0.301538 0.064 Uiso 1 1 calc R U . . .
C90 C 0.2401(3) 0.3776(3) 0.2597(2) 0.0708(14) Uani 1 1 d . . . . .
H90A H 0.267001 0.401695 0.241338 0.106 Uiso 1 1 calc R U . . .
H90B H 0.212653 0.411340 0.270373 0.106 Uiso 1 1 calc R U . . .
H90C H 0.210761 0.343622 0.233427 0.106 Uiso 1 1 calc R U . . .
O21 O 0.42930(12) 0.47772(12) 0.61805(10) 0.0327(5) Uani 1 1 d . . . . .
C91 C 0.4647(2) 0.4455(2) 0.6728(2) 0.0545(11) Uani 1 1 d . . . . .
H91A H 0.478234 0.482258 0.702022 0.065 Uiso 1 1 calc R U . . .
H91B H 0.433088 0.414256 0.681648 0.065 Uiso 1 1 calc R U . . .
C92 C 0.5236(3) 0.4062(3) 0.6767(3) 0.0776(16) Uani 1 1 d . . . . .
H92A H 0.510830 0.368120 0.648616 0.093 Uiso 1 1 calc R U . . .
H92B H 0.543962 0.385412 0.714794 0.093 Uiso 1 1 calc R U . . .
C93 C 0.5733(4) 0.4524(4) 0.6659(3) 0.092(2) Uani 1 1 d . . . . .
H93A H 0.578359 0.495101 0.687923 0.139 Uiso 1 1 calc R U . . .
H93B H 0.557489 0.463801 0.625559 0.139 Uiso 1 1 calc R U . . .
H93C H 0.616786 0.428628 0.677009 0.139 Uiso 1 1 calc R U . . .
O22 O 0.34352(11) 0.53808(12) 0.53751(10) 0.0317(5) Uani 1 1 d . . . . .
C94 C 0.28290(19) 0.57472(19) 0.50372(17) 0.0389(8) Uani 1 1 d . . . . .
H94A H 0.273228 0.611399 0.526899 0.047 Uiso 1 1 calc R U . . .
H94B H 0.244538 0.541968 0.491697 0.047 Uiso 1 1 calc R U . . .
C95 C 0.2899(2) 0.6067(2) 0.45292(18) 0.0491(10) Uani 1 1 d . . . . .
H95A H 0.328481 0.639120 0.465034 0.059 Uiso 1 1 calc R U . . .
H95B H 0.248839 0.633706 0.432160 0.059 Uiso 1 1 calc R U . . .
C96 C 0.3007(3) 0.5519(3) 0.4132(2) 0.0635(13) Uani 1 1 d . . . . .
H96A H 0.264446 0.517533 0.403549 0.095 Uiso 1 1 calc R U . . .
H96B H 0.344027 0.528747 0.432159 0.095 Uiso 1 1 calc R U . . .
H96C H 0.300609 0.574464 0.378692 0.095 Uiso 1 1 calc R U . . .
K1 K 0.500000 0.500000 0.500000 0.125(8) Uani 0.198(10) 2 d S . . . .
N1 N 0.1232(4) 0.7096(6) 0.4812(4) 0.077(3) Uani 0.509(6) 1 d D U P C 1
C97 C 0.1333(5) 0.7135(7) 0.5293(4) 0.073(3) Uani 0.509(6) 1 d D U P C 1
C98 C 0.1446(6) 0.7236(7) 0.5896(4) 0.077(3) Uani 0.509(6) 1 d D U P C 1
H98A H 0.146306 0.773335 0.597918 0.116 Uiso 0.509(6) 1 calc R U P C 1
H98B H 0.187308 0.701949 0.612854 0.116 Uiso 0.509(6) 1 calc R U P C 1
H98C H 0.107774 0.702160 0.597954 0.116 Uiso 0.509(6) 1 calc R U P C 1
N1X N 0.2296(5) 0.7103(5) 0.6531(5) 0.081(3) Uani 0.491(6) 1 d D U P C 2
C97X C 0.1808(5) 0.6984(5) 0.6617(4) 0.060(2) Uani 0.491(6) 1 d D U P C 2
C98X C 0.1233(6) 0.6791(7) 0.6748(6) 0.087(4) Uani 0.491(6) 1 d D U P C 2
H98D H 0.100395 0.639804 0.651114 0.130 Uiso 0.491(6) 1 calc R U P C 2
H98E H 0.092269 0.718532 0.667552 0.130 Uiso 0.491(6) 1 calc R U P C 2
H98F H 0.137866 0.665875 0.714718 0.130 Uiso 0.491(6) 1 calc R U P C 2
N2 N 0.1975(4) 0.1872(4) 0.4243(5) 0.066(3) Uani 0.5 1 d D U P . .
C99 C 0.2087(9) 0.1477(10) 0.4628(7) 0.124(5) Uani 0.5 1 d D U P . .
C100 C 0.181(2) 0.0823(17) 0.4782(15) 0.314(17) Uani 0.5 1 d D U P . .
H10A H 0.208897 0.068431 0.516722 0.471 Uiso 0.5 1 calc R U P . .
H10B H 0.134774 0.090576 0.475973 0.471 Uiso 0.5 1 calc R U P . .
H10C H 0.180910 0.045223 0.451798 0.471 Uiso 0.5 1 calc 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
V1 O20 1.951(2) . ?
V1 O19 1.963(3) . ?
V1 O23 1.983(2) . ?
V1 O1 2.013(3) . ?
V1 O14 2.031(3) 3_666 ?
V1 O17 2.042(3) 3_666 ?
V1 V2 2.9804(9) . ?
V1 V4 3.3540(9) 3_666 ?
V2 O24 1.936(2) . ?
V2 O19 1.937(3) . ?
V2 O20 1.986(2) . ?
V2 O7 2.000(3) . ?
V2 O4 2.017(3) . ?
V2 O2 2.044(3) . ?
V2 V3 3.3715(9) . ?
V3 O24 1.751(2) . ?
V3 O22 1.964(2) . ?
V3 O21 1.964(2) . ?
V3 O8 2.025(3) . ?
V3 O5 2.043(2) . ?
V3 O10 2.092(2) . ?
V3 V4 3.0058(9) . ?
V4 O23 1.679(2) 3_666 ?
V4 O21 1.934(2) . ?
V4 O22 1.952(2) . ?
V4 O16 2.018(3) . ?
V4 O13 2.022(3) . ?
V4 O11 2.126(3) . ?
O23 K1 3.029(2) . ?
O24 K1 3.077(2) . ?
O1 C1 1.262(4) . ?
O2 C1 1.262(5) . ?
C1 C2 1.545(5) . ?
C2 O3 1.414(5) . ?
C2 C3 1.518(6) . ?
C2 C9 1.532(6) . ?
O3 H3 0.8400 . ?
C3 C4 1.379(6) . ?
C3 C8 1.390(5) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.387(7) . ?
C9 C10 1.393(6) . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.359(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.252(4) . ?
O5 C15 1.245(4) . ?
C15 C16 1.555(5) . ?
C16 O6 1.421(5) . ?
C16 C17 1.514(5) . ?
C16 C23 1.518(6) . ?
O6 H6 0.8400 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.394(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.256(4) . ?
O8 C29 1.259(4) . ?
C29 C30 1.560(5) . ?
C30 O9 1.410(5) . ?
C30 C37 1.521(6) . ?
C30 C31 1.540(5) . ?
O9 H9 0.8400 . ?
C31 C36 1.387(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.351(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.390(6) . ?
C37 C42 1.391(6) . ?
C38 C39 1.387(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.253(4) . ?
O11 C43 1.257(4) . ?
C43 C44 1.549(5) . ?
C44 O12 1.398(6) . ?
C44 C45 1.462(9) . ?
C44 C51 1.529(6) . ?
C44 C45X 1.619(11) . ?
O12 H12 0.8400 . ?
C45 C50 1.357(11) . ?
C45 C46 1.361(10) . ?
C46 C47 1.399(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C45X C46X 1.383(10) . ?
C45X C50X 1.400(12) . ?
C46X C47X 1.402(13) . ?
C46X H46X 0.9500 . ?
C47X C48X 1.367(13) . ?
C47X H47X 0.9500 . ?
C48X C49X 1.385(12) . ?
C48X H48X 0.9500 . ?
C49X C50X 1.384(11) . ?
C49X H49X 0.9500 . ?
C50X H50X 0.9500 . ?
C51 C56 1.363(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.377(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O13 C57 1.251(4) . ?
O14 C57 1.253(4) . ?
C57 C58 1.556(5) . ?
C58 O15 1.412(5) . ?
C58 C59 1.519(6) . ?
C58 C65 1.540(6) . ?
O15 H15 0.8400 . ?
C59 C64 1.379(6) . ?
C59 C60 1.396(6) . ?
C60 C61 1.390(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.385(6) . ?
C65 C66 1.394(6) . ?
C66 C67 1.386(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.254(4) . ?
O17 C71 1.263(4) . ?
C71 C72 1.527(5) . ?
C72 O18 1.419(5) . ?
C72 C79 1.523(7) . ?
C72 C73 1.541(6) . ?
O18 H18 0.8400 . ?
C73 C78 1.380(6) . ?
C73 C74 1.388(7) . ?
C74 C75 1.409(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.339(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.397(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.378(7) . ?
C79 C80 1.403(8) . ?
C80 C81 1.397(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.331(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.396(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.363(6) . ?
C85 C86X 1.471(8) . ?
C85 C86 1.635(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86 C87 1.505(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C86X 1.509(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 H87D 0.9800 . ?
C87 H87E 0.9800 . ?
C87 H87F 0.9800 . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?
O20 C88 1.441(5) . ?
C88 C89 1.475(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.537(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O21 C91 1.459(5) . ?
C91 C92 1.442(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.486(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O22 C94 1.449(4) . ?
C94 C95 1.488(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.536(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.165(11) . ?
C97 C98 1.476(13) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1X C97X 1.166(11) . ?
C97X C98X 1.437(13) . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?
N2 C99 1.194(14) . ?
C99 C100 1.506(17) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 V1 O19 78.21(10) . . ?
O20 V1 O23 98.45(10) . . ?
O19 V1 O23 95.27(10) . . ?
O20 V1 O1 90.59(11) . . ?
O19 V1 O1 92.65(11) . . ?
O23 V1 O1 169.03(10) . . ?
O20 V1 O14 170.68(10) . 3_666 ?
O19 V1 O14 93.97(11) . 3_666 ?
O23 V1 O14 87.23(10) . 3_666 ?
O1 V1 O14 84.66(11) . 3_666 ?
O20 V1 O17 94.49(11) . 3_666 ?
O19 V1 O17 172.49(11) . 3_666 ?
O23 V1 O17 87.52(10) . 3_666 ?
O1 V1 O17 85.57(10) . 3_666 ?
O14 V1 O17 93.12(11) 3_666 3_666 ?
O24 V2 O19 94.94(11) . . ?
O24 V2 O20 100.57(10) . . ?
O19 V2 O20 77.97(10) . . ?
O24 V2 O7 88.06(10) . . ?
O19 V2 O7 172.35(11) . . ?
O20 V2 O7 94.57(11) . . ?
O24 V2 O4 88.43(10) . . ?
O19 V2 O4 95.60(11) . . ?
O20 V2 O4 169.28(11) . . ?
O7 V2 O4 91.51(11) . . ?
O24 V2 O2 169.62(10) . . ?
O19 V2 O2 91.98(11) . . ?
O20 V2 O2 88.41(10) . . ?
O7 V2 O2 86.04(11) . . ?
O4 V2 O2 83.21(11) . . ?
O24 V3 O22 101.11(11) . . ?
O24 V3 O21 99.82(11) . . ?
O22 V3 O21 78.34(10) . . ?
O24 V3 O8 91.55(11) . . ?
O22 V3 O8 94.09(10) . . ?
O21 V3 O8 167.34(10) . . ?
O24 V3 O5 92.25(11) . . ?
O22 V3 O5 165.07(10) . . ?
O21 V3 O5 92.95(10) . . ?
O8 V3 O5 92.15(11) . . ?
O24 V3 O10 170.39(11) . . ?
O22 V3 O10 86.23(10) . . ?
O21 V3 O10 87.66(10) . . ?
O8 V3 O10 81.67(10) . . ?
O5 V3 O10 81.27(10) . . ?
O23 V4 O21 104.79(11) 3_666 . ?
O23 V4 O22 103.43(11) 3_666 . ?
O21 V4 O22 79.35(10) . . ?
O23 V4 O16 92.88(11) 3_666 . ?
O21 V4 O16 92.15(11) . . ?
O22 V4 O16 163.04(11) . . ?
O23 V4 O13 93.05(11) 3_666 . ?
O21 V4 O13 161.98(10) . . ?
O22 V4 O13 94.23(11) . . ?
O16 V4 O13 89.45(11) . . ?
O23 V4 O11 168.00(11) 3_666 . ?
O21 V4 O11 84.92(10) . . ?
O22 V4 O11 85.09(10) . . ?
O16 V4 O11 79.52(10) . . ?
O13 V4 O11 77.73(10) . . ?
V4 O23 V1 132.49(13) 3_666 . ?
V4 O23 K1 114.33(11) 3_666 . ?
V1 O23 K1 113.17(9) . . ?
V3 O24 V2 132.14(13) . . ?
V3 O24 K1 115.14(10) . . ?
V2 O24 K1 112.71(10) . . ?
C1 O1 V1 127.3(2) . . ?
C1 O2 V2 128.2(2) . . ?
O1 C1 O2 125.2(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 117.1(3) . . ?
O3 C2 C3 108.2(3) . . ?
O3 C2 C9 108.9(4) . . ?
C3 C2 C9 113.2(3) . . ?
O3 C2 C1 109.8(3) . . ?
C3 C2 C1 112.0(3) . . ?
C9 C2 C1 104.6(3) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 118.7(4) . . ?
C4 C3 C2 121.8(4) . . ?
C8 C3 C2 119.2(4) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 C2 121.9(4) . . ?
C10 C9 C2 120.1(4) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 120.2(6) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 O4 V2 134.9(2) . . ?
C15 O5 V3 131.1(2) . . ?
O5 C15 O4 126.6(3) . . ?
O5 C15 C16 119.1(3) . . ?
O4 C15 C16 114.2(3) . . ?
O6 C16 C17 108.6(3) . . ?
O6 C16 C23 107.9(4) . . ?
C17 C16 C23 110.1(4) . . ?
O6 C16 C15 108.3(3) . . ?
C17 C16 C15 111.2(3) . . ?
C23 C16 C15 110.8(3) . . ?
C16 O6 H6 109.5 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 116.6(3) . . ?
C22 C17 C16 123.3(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C28 C23 C24 118.2(5) . . ?
C28 C23 C16 120.1(4) . . ?
C24 C23 C16 121.7(5) . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.3(5) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C29 O7 V2 135.4(2) . . ?
C29 O8 V3 131.0(2) . . ?
O7 C29 O8 126.2(3) . . ?
O7 C29 C30 115.4(3) . . ?
O8 C29 C30 118.4(3) . . ?
O9 C30 C37 107.0(3) . . ?
O9 C30 C31 110.4(3) . . ?
C37 C30 C31 111.2(3) . . ?
O9 C30 C29 108.5(3) . . ?
C37 C30 C29 107.7(3) . . ?
C31 C30 C29 111.7(3) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C32 118.4(4) . . ?
C36 C31 C30 123.9(4) . . ?
C32 C31 C30 117.5(4) . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 117.8(4) . . ?
C38 C37 C30 120.1(4) . . ?
C42 C37 C30 122.1(4) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.1(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C43 O10 V3 126.2(2) . . ?
C43 O11 V4 128.0(2) . . ?
O10 C43 O11 126.6(3) . . ?
O10 C43 C44 118.4(3) . . ?
O11 C43 C44 115.0(3) . . ?
O12 C44 C45 97.7(5) . . ?
O12 C44 C51 108.5(4) . . ?
C45 C44 C51 119.5(6) . . ?
O12 C44 C43 108.9(4) . . ?
C45 C44 C43 109.9(6) . . ?
C51 C44 C43 111.1(3) . . ?
O12 C44 C45X 117.5(5) . . ?
C51 C44 C45X 106.6(6) . . ?
C43 C44 C45X 104.1(6) . . ?
C44 O12 H12 109.5 . . ?
C50 C45 C46 120.9(9) . . ?
C50 C45 C44 114.9(7) . . ?
C46 C45 C44 124.2(8) . . ?
C45 C46 C47 118.5(9) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 121.5(10) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 119.6(11) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 118.8(10) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C49 120.7(9) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C46X C45X C50X 113.5(9) . . ?
C46X C45X C44 120.9(9) . . ?
C50X C45X C44 125.7(7) . . ?
C45X C46X C47X 124.0(11) . . ?
C45X C46X H46X 118.0 . . ?
C47X C46X H46X 118.0 . . ?
C48X C47X C46X 119.8(12) . . ?
C48X C47X H47X 120.1 . . ?
C46X C47X H47X 120.1 . . ?
C47X C48X C49X 118.6(11) . . ?
C47X C48X H48X 120.7 . . ?
C49X C48X H48X 120.7 . . ?
C50X C49X C48X 119.9(11) . . ?
C50X C49X H49X 120.1 . . ?
C48X C49X H49X 120.1 . . ?
C49X C50X C45X 124.1(10) . . ?
C49X C50X H50X 118.0 . . ?
C45X C50X H50X 118.0 . . ?
C56 C51 C52 117.4(4) . . ?
C56 C51 C44 122.5(4) . . ?
C52 C51 C44 119.7(4) . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 118.3(4) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C54 C55 C56 120.8(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 121.8(4) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C57 O13 V4 132.6(2) . . ?
C57 O14 V1 131.8(2) . 3_666 ?
O13 C57 O14 126.0(3) . . ?
O13 C57 C58 115.3(3) . . ?
O14 C57 C58 118.7(3) . . ?
O15 C58 C59 107.1(3) . . ?
O15 C58 C65 110.4(3) . . ?
C59 C58 C65 112.4(3) . . ?
O15 C58 C57 108.4(3) . . ?
C59 C58 C57 109.0(3) . . ?
C65 C58 C57 109.5(3) . . ?
C58 O15 H15 109.5 . . ?
C64 C59 C60 118.1(4) . . ?
C64 C59 C58 122.7(4) . . ?
C60 C59 C58 119.2(4) . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.5(5) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C59 C64 C63 121.4(4) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C70 C65 C66 118.3(4) . . ?
C70 C65 C58 124.1(3) . . ?
C66 C65 C58 117.5(4) . . ?
C67 C66 C65 119.7(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 121.2(5) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 119.5(5) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 119.6(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C65 121.6(4) . . ?
C69 C70 H70 119.2 . . ?
C65 C70 H70 119.2 . . ?
C71 O16 V4 130.2(2) . . ?
C71 O17 V1 134.8(2) . 3_666 ?
O16 C71 O17 126.3(3) . . ?
O16 C71 C72 117.2(3) . . ?
O17 C71 C72 116.5(3) . . ?
O18 C72 C79 106.6(4) . . ?
O18 C72 C71 108.6(3) . . ?
C79 C72 C71 111.1(3) . . ?
O18 C72 C73 109.6(3) . . ?
C79 C72 C73 112.6(4) . . ?
C71 C72 C73 108.3(4) . . ?
C72 O18 H18 109.5 . . ?
C78 C73 C74 118.5(5) . . ?
C78 C73 C72 118.9(5) . . ?
C74 C73 C72 122.5(4) . . ?
C73 C74 C75 120.6(5) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 119.1(6) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C77 C76 C75 120.5(6) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 121.5(5) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C73 C78 C77 119.8(6) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C84 C79 C80 118.7(5) . . ?
C84 C79 C72 121.6(5) . . ?
C80 C79 C72 119.7(5) . . ?
C81 C80 C79 119.4(6) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C82 C81 C80 121.6(8) . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C81 C82 C83 119.6(7) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C84 C83 C82 120.2(7) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C79 C84 C83 120.5(6) . . ?
C79 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C85 O19 V2 128.9(3) . . ?
C85 O19 V1 129.4(3) . . ?
V2 O19 V1 99.66(12) . . ?
O19 C85 C86X 136.6(9) . . ?
O19 C85 C86 103.1(6) . . ?
O19 C85 H85A 111.1 . . ?
C86 C85 H85A 111.1 . . ?
O19 C85 H85B 111.1 . . ?
C86 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
O19 C85 H85C 103.0 . . ?
C86X C85 H85C 103.0 . . ?
O19 C85 H85D 103.0 . . ?
C86X C85 H85D 103.0 . . ?
H85C C85 H85D 105.1 . . ?
C87 C86 C85 119.0(8) . . ?
C87 C86 H86A 107.6 . . ?
C85 C86 H86A 107.6 . . ?
C87 C86 H86B 107.6 . . ?
C85 C86 H86B 107.6 . . ?
H86A C86 H86B 107.0 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86X C87 H87D 109.5 . . ?
C86X C87 H87E 109.5 . . ?
H87D C87 H87E 109.5 . . ?
C86X C87 H87F 109.5 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 109.5 . . ?
C85 C86X C87 130.5(9) . . ?
C85 C86X H86C 104.6 . . ?
C87 C86X H86C 104.6 . . ?
C85 C86X H86D 104.6 . . ?
C87 C86X H86D 104.6 . . ?
H86C C86X H86D 105.7 . . ?
C88 O20 V1 130.1(2) . . ?
C88 O20 V2 130.1(2) . . ?
V1 O20 V2 98.38(11) . . ?
O20 C88 C89 114.2(4) . . ?
O20 C88 H88A 108.7 . . ?
C89 C88 H88A 108.7 . . ?
O20 C88 H88B 108.7 . . ?
C89 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C88 C89 C90 111.2(4) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O21 V4 125.8(2) . . ?
C91 O21 V3 125.8(2) . . ?
V4 O21 V3 100.89(11) . . ?
C92 C91 O21 115.0(4) . . ?
C92 C91 H91A 108.5 . . ?
O21 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
O21 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C91 C92 C93 109.8(5) . . ?
C91 C92 H92A 109.7 . . ?
C93 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
C93 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O22 V4 124.7(2) . . ?
C94 O22 V3 126.4(2) . . ?
V4 O22 V3 100.28(11) . . ?
O22 C94 C95 111.3(3) . . ?
O22 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
O22 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 112.0(4) . . ?
C94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O23 K1 O23 180.0 . 3_666 ?
O23 K1 O24 88.07(6) . 3_666 ?
O23 K1 O24 91.93(6) 3_666 3_666 ?
O23 K1 O24 91.92(6) . . ?
O23 K1 O24 88.07(6) 3_666 . ?
O24 K1 O24 180.0 3_666 . ?
N1 C97 C98 175.9(14) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1X C97X C98X 175.7(13) . . ?
C97X C98X H98D 109.5 . . ?
C97X C98X H98E 109.5 . . ?
H98D C98X H98E 109.5 . . ?
C97X C98X H98F 109.5 . . ?
H98D C98X H98F 109.5 . . ?
H98E C98X H98F 109.5 . . ?
N2 C99 C100 140.1(19) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O22 V3 O24 V2 -141.90(17) . . . . ?
O21 V3 O24 V2 138.18(17) . . . . ?
O8 V3 O24 V2 -47.42(19) . . . . ?
O5 V3 O24 V2 44.79(19) . . . . ?
O22 V3 O24 K1 39.36(12) . . . . ?
O21 V3 O24 K1 -40.55(12) . . . . ?
O8 V3 O24 K1 133.84(11) . . . . ?
O5 V3 O24 K1 -133.94(11) . . . . ?
V1 O1 C1 O2 -7.6(6) . . . . ?
V1 O1 C1 C2 168.7(3) . . . . ?
V2 O2 C1 O1 6.2(6) . . . . ?
V2 O2 C1 C2 -170.1(3) . . . . ?
O1 C1 C2 O3 173.5(4) . . . . ?
O2 C1 C2 O3 -9.9(5) . . . . ?
O1 C1 C2 C3 53.2(5) . . . . ?
O2 C1 C2 C3 -130.2(4) . . . . ?
O1 C1 C2 C9 -69.8(5) . . . . ?
O2 C1 C2 C9 106.8(4) . . . . ?
O3 C2 C3 C4 -92.5(4) . . . . ?
C9 C2 C3 C4 146.8(4) . . . . ?
C1 C2 C3 C4 28.7(5) . . . . ?
O3 C2 C3 C8 81.5(5) . . . . ?
C9 C2 C3 C8 -39.2(5) . . . . ?
C1 C2 C3 C8 -157.2(4) . . . . ?
C8 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C5 175.7(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C7 C8 C3 1.2(7) . . . . ?
C4 C3 C8 C7 -2.3(6) . . . . ?
C2 C3 C8 C7 -176.5(4) . . . . ?
O3 C2 C9 C14 16.6(5) . . . . ?
C3 C2 C9 C14 137.0(4) . . . . ?
C1 C2 C9 C14 -100.7(5) . . . . ?
O3 C2 C9 C10 -164.9(4) . . . . ?
C3 C2 C9 C10 -44.5(5) . . . . ?
C1 C2 C9 C10 77.7(4) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C2 C9 C10 C11 -177.9(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C10 C9 C14 C13 -1.0(8) . . . . ?
C2 C9 C14 C13 177.5(5) . . . . ?
C12 C13 C14 C9 0.7(10) . . . . ?
V3 O5 C15 O4 -4.1(6) . . . . ?
V3 O5 C15 C16 172.2(3) . . . . ?
V2 O4 C15 O5 1.8(6) . . . . ?
V2 O4 C15 C16 -174.7(3) . . . . ?
O5 C15 C16 O6 -172.0(3) . . . . ?
O4 C15 C16 O6 4.8(5) . . . . ?
O5 C15 C16 C17 68.9(5) . . . . ?
O4 C15 C16 C17 -114.4(4) . . . . ?
O5 C15 C16 C23 -53.9(5) . . . . ?
O4 C15 C16 C23 122.9(4) . . . . ?
O6 C16 C17 C18 59.7(4) . . . . ?
C23 C16 C17 C18 -58.2(4) . . . . ?
C15 C16 C17 C18 178.7(3) . . . . ?
O6 C16 C17 C22 -116.8(4) . . . . ?
C23 C16 C17 C22 125.4(4) . . . . ?
C15 C16 C17 C22 2.2(5) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 -176.6(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 176.3(4) . . . . ?
O6 C16 C23 C28 -167.3(4) . . . . ?
C17 C16 C23 C28 -49.0(5) . . . . ?
C15 C16 C23 C28 74.4(5) . . . . ?
O6 C16 C23 C24 11.0(6) . . . . ?
C17 C16 C23 C24 129.3(5) . . . . ?
C15 C16 C23 C24 -107.3(5) . . . . ?
C28 C23 C24 C25 0.4(8) . . . . ?
C16 C23 C24 C25 -177.9(5) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 C27 2.1(10) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C24 C23 C28 C27 0.2(7) . . . . ?
C16 C23 C28 C27 178.6(4) . . . . ?
C26 C27 C28 C23 0.3(8) . . . . ?
V2 O7 C29 O8 3.7(6) . . . . ?
V2 O7 C29 C30 -178.6(2) . . . . ?
V3 O8 C29 O7 -4.8(5) . . . . ?
V3 O8 C29 C30 177.6(2) . . . . ?
O7 C29 C30 O9 1.7(4) . . . . ?
O8 C29 C30 O9 179.6(3) . . . . ?
O7 C29 C30 C37 -113.8(4) . . . . ?
O8 C29 C30 C37 64.0(4) . . . . ?
O7 C29 C30 C31 123.7(4) . . . . ?
O8 C29 C30 C31 -58.4(5) . . . . ?
O9 C30 C31 C36 161.9(4) . . . . ?
C37 C30 C31 C36 -79.4(5) . . . . ?
C29 C30 C31 C36 41.0(6) . . . . ?
O9 C30 C31 C32 -22.7(6) . . . . ?
C37 C30 C31 C32 96.0(5) . . . . ?
C29 C30 C31 C32 -143.6(4) . . . . ?
C36 C31 C32 C33 -0.4(8) . . . . ?
C30 C31 C32 C33 -176.0(5) . . . . ?
C31 C32 C33 C34 1.5(10) . . . . ?
C32 C33 C34 C35 -1.0(11) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C32 C31 C36 C35 -1.1(7) . . . . ?
C30 C31 C36 C35 174.2(4) . . . . ?
C34 C35 C36 C31 1.6(8) . . . . ?
O9 C30 C37 C38 -13.9(5) . . . . ?
C31 C30 C37 C38 -134.6(4) . . . . ?
C29 C30 C37 C38 102.6(4) . . . . ?
O9 C30 C37 C42 166.6(4) . . . . ?
C31 C30 C37 C42 45.9(5) . . . . ?
C29 C30 C37 C42 -76.8(4) . . . . ?
C42 C37 C38 C39 -0.3(7) . . . . ?
C30 C37 C38 C39 -179.8(4) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C38 C39 C40 C41 -0.5(8) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C40 C41 C42 C37 1.0(7) . . . . ?
C38 C37 C42 C41 -0.6(6) . . . . ?
C30 C37 C42 C41 178.8(4) . . . . ?
V3 O10 C43 O11 3.3(5) . . . . ?
V3 O10 C43 C44 -176.1(3) . . . . ?
V4 O11 C43 O10 -1.2(6) . . . . ?
V4 O11 C43 C44 178.3(2) . . . . ?
O10 C43 C44 O12 -178.8(4) . . . . ?
O11 C43 C44 O12 1.7(5) . . . . ?
O10 C43 C44 C45 75.3(6) . . . . ?
O11 C43 C44 C45 -104.2(5) . . . . ?
O10 C43 C44 C51 -59.3(5) . . . . ?
O11 C43 C44 C51 121.2(4) . . . . ?
O10 C43 C44 C45X 55.1(6) . . . . ?
O11 C43 C44 C45X -124.4(5) . . . . ?
O12 C44 C45 C50 168.7(9) . . . . ?
C51 C44 C45 C50 52.3(12) . . . . ?
C43 C44 C45 C50 -77.9(11) . . . . ?
O12 C44 C45 C46 -11.7(12) . . . . ?
C51 C44 C45 C46 -128.1(10) . . . . ?
C43 C44 C45 C46 101.7(11) . . . . ?
C50 C45 C46 C47 -2.7(16) . . . . ?
C44 C45 C46 C47 177.7(9) . . . . ?
C45 C46 C47 C48 -0.5(18) . . . . ?
C46 C47 C48 C49 4(3) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C46 C45 C50 C49 3.0(17) . . . . ?
C44 C45 C50 C49 -177.4(9) . . . . ?
C48 C49 C50 C45 0(2) . . . . ?
O12 C44 C45X C46X -13.4(14) . . . . ?
C51 C44 C45X C46X -135.3(10) . . . . ?
C43 C44 C45X C46X 107.2(11) . . . . ?
O12 C44 C45X C50X 167.1(10) . . . . ?
C51 C44 C45X C50X 45.2(13) . . . . ?
C43 C44 C45X C50X -72.3(13) . . . . ?
C50X C45X C46X C47X 0(2) . . . . ?
C44 C45X C46X C47X -179.5(17) . . . . ?
C45X C46X C47X C48X -4(3) . . . . ?
C46X C47X C48X C49X 5(3) . . . . ?
C47X C48X C49X C50X -2(2) . . . . ?
C48X C49X C50X C45X -1.7(17) . . . . ?
C46X C45X C50X C49X 2.6(17) . . . . ?
C44 C45X C50X C49X -177.9(10) . . . . ?
O12 C44 C51 C56 91.7(5) . . . . ?
C45 C44 C51 C56 -157.7(6) . . . . ?
C43 C44 C51 C56 -28.0(6) . . . . ?
C45X C44 C51 C56 -140.8(6) . . . . ?
O12 C44 C51 C52 -81.1(6) . . . . ?
C45 C44 C51 C52 29.5(8) . . . . ?
C43 C44 C51 C52 159.1(5) . . . . ?
C45X C44 C51 C52 46.3(7) . . . . ?
C56 C51 C52 C53 -0.3(9) . . . . ?
C44 C51 C52 C53 172.9(6) . . . . ?
C51 C52 C53 C54 -1.3(11) . . . . ?
C52 C53 C54 C55 1.8(10) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C52 C51 C56 C55 1.4(7) . . . . ?
C44 C51 C56 C55 -171.6(4) . . . . ?
C54 C55 C56 C51 -0.9(7) . . . . ?
V4 O13 C57 O14 -5.8(6) . . . . ?
V4 O13 C57 C58 174.7(2) . . . . ?
V1 O14 C57 O13 -13.2(6) 3_666 . . . ?
V1 O14 C57 C58 166.3(2) 3_666 . . . ?
O13 C57 C58 O15 -11.7(5) . . . . ?
O14 C57 C58 O15 168.8(3) . . . . ?
O13 C57 C58 C59 -127.9(3) . . . . ?
O14 C57 C58 C59 52.6(4) . . . . ?
O13 C57 C58 C65 108.8(4) . . . . ?
O14 C57 C58 C65 -70.8(4) . . . . ?
O15 C58 C59 C64 152.1(4) . . . . ?
C65 C58 C59 C64 30.7(5) . . . . ?
C57 C58 C59 C64 -90.9(5) . . . . ?
O15 C58 C59 C60 -26.8(5) . . . . ?
C65 C58 C59 C60 -148.2(4) . . . . ?
C57 C58 C59 C60 90.2(4) . . . . ?
C64 C59 C60 C61 -1.1(7) . . . . ?
C58 C59 C60 C61 177.8(5) . . . . ?
C59 C60 C61 C62 0.5(9) . . . . ?
C60 C61 C62 C63 0.6(9) . . . . ?
C61 C62 C63 C64 -1.3(9) . . . . ?
C60 C59 C64 C63 0.5(7) . . . . ?
C58 C59 C64 C63 -178.4(4) . . . . ?
C62 C63 C64 C59 0.7(9) . . . . ?
O15 C58 C65 C70 156.6(4) . . . . ?
C59 C58 C65 C70 -83.9(5) . . . . ?
C57 C58 C65 C70 37.4(5) . . . . ?
O15 C58 C65 C66 -26.2(6) . . . . ?
C59 C58 C65 C66 93.3(5) . . . . ?
C57 C58 C65 C66 -145.4(4) . . . . ?
C70 C65 C66 C67 0.4(8) . . . . ?
C58 C65 C66 C67 -176.9(6) . . . . ?
C65 C66 C67 C68 0.4(11) . . . . ?
C66 C67 C68 C69 -0.5(11) . . . . ?
C67 C68 C69 C70 -0.3(9) . . . . ?
C68 C69 C70 C65 1.2(8) . . . . ?
C66 C65 C70 C69 -1.2(7) . . . . ?
C58 C65 C70 C69 175.9(4) . . . . ?
V4 O16 C71 O17 -6.1(6) . . . . ?
V4 O16 C71 C72 171.9(3) . . . . ?
V1 O17 C71 O16 -2.5(6) 3_666 . . . ?
V1 O17 C71 C72 179.6(3) 3_666 . . . ?
O16 C71 C72 O18 159.1(4) . . . . ?
O17 C71 C72 O18 -22.7(5) . . . . ?
O16 C71 C72 C79 42.2(5) . . . . ?
O17 C71 C72 C79 -139.7(4) . . . . ?
O16 C71 C72 C73 -81.9(4) . . . . ?
O17 C71 C72 C73 96.2(4) . . . . ?
O18 C72 C73 C78 -32.7(6) . . . . ?
C79 C72 C73 C78 85.7(5) . . . . ?
C71 C72 C73 C78 -151.1(4) . . . . ?
O18 C72 C73 C74 147.4(4) . . . . ?
C79 C72 C73 C74 -94.2(5) . . . . ?
C71 C72 C73 C74 29.0(6) . . . . ?
C78 C73 C74 C75 1.1(8) . . . . ?
C72 C73 C74 C75 -179.0(5) . . . . ?
C73 C74 C75 C76 -1.2(9) . . . . ?
C74 C75 C76 C77 1.0(11) . . . . ?
C75 C76 C77 C78 -0.7(11) . . . . ?
C74 C73 C78 C77 -0.8(8) . . . . ?
C72 C73 C78 C77 179.3(5) . . . . ?
C76 C77 C78 C73 0.6(9) . . . . ?
O18 C72 C79 C84 156.2(4) . . . . ?
C71 C72 C79 C84 -85.6(5) . . . . ?
C73 C72 C79 C84 36.0(6) . . . . ?
O18 C72 C79 C80 -27.0(5) . . . . ?
C71 C72 C79 C80 91.2(5) . . . . ?
C73 C72 C79 C80 -147.2(4) . . . . ?
C84 C79 C80 C81 -2.8(8) . . . . ?
C72 C79 C80 C81 -179.7(5) . . . . ?
C79 C80 C81 C82 2.3(11) . . . . ?
C80 C81 C82 C83 -0.8(12) . . . . ?
C81 C82 C83 C84 -0.2(12) . . . . ?
C80 C79 C84 C83 1.9(8) . . . . ?
C72 C79 C84 C83 178.7(5) . . . . ?
C82 C83 C84 C79 -0.4(10) . . . . ?
V2 O19 C85 C86X 133.5(9) . . . . ?
V1 O19 C85 C86X -66.0(11) . . . . ?
V2 O19 C85 C86 96.5(5) . . . . ?
V1 O19 C85 C86 -103.0(5) . . . . ?
O19 C85 C86 C87 176.7(8) . . . . ?
O19 C85 C86X C87 -92.6(17) . . . . ?
V1 O20 C88 C89 86.4(4) . . . . ?
V2 O20 C88 C89 -77.2(4) . . . . ?
O20 C88 C89 C90 -175.0(4) . . . . ?
V4 O21 C91 C92 -119.9(4) . . . . ?
V3 O21 C91 C92 96.4(5) . . . . ?
O21 C91 C92 C93 60.5(7) . . . . ?
V4 O22 C94 C95 97.8(3) . . . . ?
V3 O22 C94 C95 -121.0(3) . . . . ?
O22 C94 C95 C96 62.5(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 N2 0.84 2.20 2.950(7) 148.0 . yes
O6 H6 O4 0.84 2.00 2.525(4) 119.6 . yes
O9 H9 N2 0.84 1.86 2.694(10) 169.7 . yes
O12 H12 N1X 0.84 1.98 2.785(12) 158.9 . yes
O15 H15 N1X 0.84 2.03 2.709(10) 138.1 . yes
C86 H86A O4 0.99 2.63 3.382(9) 133.3 . yes
C86X H86D O14 0.99 2.61 3.395(14) 136.2 3_666 yes
C91 H91A O16 0.99 2.30 2.986(5) 125.6 . yes
C91 H91B O5 0.99 2.52 3.054(5) 113.4 . yes
C94 H94A O13 0.99 2.47 3.043(5) 116.3 . yes
C94 H94B O8 0.99 2.46 3.109(4) 123.1 . yes

_refine_diff_density_max         1.224
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.103



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 2320777'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_6                   
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Fairly weak data set but a Cu rotating anode souce was used.
;
_vrf_RINTA01_6                   
;
PROBLEM: The value of Rint is greater than 0.18
RESPONSE: Poor quality crystals.
;
_vrf_PLAT414_6                   
;
PROBLEM: Short Intra D-H..H-X       H12A     ..H56      .       1.40 Ang.  
RESPONSE: Positions of OH hydrogens were hard to pin down. This is the
best fit to the local electron density.
;
_vrf_PLAT020_6                   
;
PROBLEM: The Value of Rint is Greater Than 0.12 .........      0.212 Report
RESPONSE: Poor quality crystals.
;
_vrf_PLAT084_6                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.43 Report
RESPONSE: Poor quality crystals
;
_vrf_PLAT088_6                   
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.45 Note  
RESPONSE: Low resolution data set due to weak diffraction.
;
_vrf_PLAT330_6                   
;
PROBLEM: Large Aver Phenyl C-C Dist C3       --C8       .       1.42 Ang.  
RESPONSE: Not too bad, another symptom of a poor data set.
;
_vrf_PLAT341_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03227 Ang.  
RESPONSE: Low resolution data set due to weak diffraction.
;
_vrf_PLAT420_6                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check 
RESPONSE: OH hydrogens not H-bonding with carboxylate O point towards 
voids where disordered MeCN of crystallisation is located and may well
H-bond to them.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H188 Na0.77 O48 V8, 4(C2 H3 N)'
_chemical_formula_sum            'C200 H200 N4 Na0.77 O48 V8'
_chemical_formula_weight         3852.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   21.1654(11)
_cell_length_b                   19.0447(11)
_cell_length_c                   25.1144(15)
_cell_angle_alpha                90
_cell_angle_beta                 110.027(6)
_cell_angle_gamma                90
_cell_volume                     9511.2(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14418
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      54.97

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_F_000             4009
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.833
_shelx_estimated_absorpt_T_min   0.514
_shelx_estimated_absorpt_T_max   0.862
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            94666
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_av_R_equivalents  0.2123
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.365
_diffrn_reflns_theta_max         50.429
_diffrn_reflns_theta_full        50.429
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9963
_reflns_number_gt                7333
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Squeezed solvent included in the formula,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)+(0.2647P)²+47.9300P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         9963
_refine_ls_number_parameters     1338
_refine_ls_number_restraints     2885
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1501
_refine_ls_wR_factor_ref         0.4286
_refine_ls_wR_factor_gt          0.4097
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.38077(11) 0.31899(13) 0.47373(10) 0.0909(8) Uani 1 1 d . . . . .
V2 V 0.52503(10) 0.68843(12) 0.59209(10) 0.0866(8) Uani 1 1 d . . . . .
V3 V 0.40949(10) 0.57573(12) 0.61116(10) 0.0869(8) Uani 1 1 d . . . . .
V4 V 0.34727(10) 0.43927(12) 0.56057(10) 0.0861(8) Uani 1 1 d . . . . .
O23 O 0.4728(4) 0.6024(4) 0.5803(3) 0.084(2) Uani 1 1 d . . . . .
O24 O 0.3932(4) 0.4048(4) 0.5145(4) 0.087(2) Uani 1 1 d . . . . .
O1 O 0.6430(5) 0.7789(5) 0.5648(5) 0.109(3) Uani 1 1 d . U . . .
O2 O 0.5727(5) 0.7837(5) 0.6126(4) 0.101(3) Uani 1 1 d . U . . .
C1 C 0.6200(8) 0.8049(9) 0.5992(8) 0.111(3) Uani 1 1 d . U . . .
C2 C 0.6555(9) 0.8740(10) 0.6268(9) 0.130(3) Uani 1 1 d . U . . .
O3 O 0.7053(7) 0.8927(7) 0.6039(7) 0.164(4) Uani 1 1 d . U . . .
H3 H 0.720970 0.932334 0.616214 0.197 Uiso 1 1 calc R U . . .
C3 C 0.6967(9) 0.8513(11) 0.6848(11) 0.152(4) Uani 1 1 d D U . . .
C4 C 0.6668(12) 0.8404(12) 0.7258(10) 0.168(5) Uani 1 1 d D U . . .
H4 H 0.619773 0.849199 0.713198 0.202 Uiso 1 1 calc R U . . .
C5 C 0.6947(12) 0.8184(13) 0.7830(10) 0.189(6) Uani 1 1 d D U . . .
H5 H 0.669917 0.816561 0.808182 0.227 Uiso 1 1 calc R U . . .
C6 C 0.7652(12) 0.7988(17) 0.7992(14) 0.221(7) Uani 1 1 d D U . . .
H6 H 0.788568 0.783742 0.836925 0.266 Uiso 1 1 calc R U . . .
C7 C 0.8010(13) 0.8020(16) 0.7588(13) 0.220(7) Uani 1 1 d D U . . .
H7 H 0.845992 0.786012 0.768156 0.264 Uiso 1 1 calc R U . . .
C8 C 0.7644(11) 0.8303(13) 0.7045(11) 0.192(6) Uani 1 1 d D U . . .
H8 H 0.788282 0.835568 0.678926 0.230 Uiso 1 1 calc R U . . .
C9 C 0.6083(8) 0.9288(9) 0.6255(7) 0.138(4) Uani 1 1 d D U . . .
C10 C 0.5504(8) 0.9382(9) 0.5782(8) 0.142(5) Uani 1 1 d D U . . .
H10 H 0.539059 0.904733 0.548330 0.170 Uiso 1 1 calc R U . . .
C11 C 0.5087(9) 0.9969(10) 0.5743(9) 0.154(6) Uani 1 1 d D U . . .
H11 H 0.467169 1.000037 0.543808 0.185 Uiso 1 1 calc R U . . .
C12 C 0.5267(9) 1.0494(10) 0.6135(8) 0.159(6) Uani 1 1 d D U . . .
H12 H 0.497879 1.088623 0.610210 0.191 Uiso 1 1 calc R U . . .
C13 C 0.5860(10) 1.0456(9) 0.6574(9) 0.158(6) Uani 1 1 d D U . . .
H13 H 0.599513 1.082509 0.684342 0.190 Uiso 1 1 calc R U . . .
C14 C 0.6277(9) 0.9855(9) 0.6623(8) 0.151(5) Uani 1 1 d D U . . .
H14 H 0.670255 0.984198 0.691823 0.181 Uiso 1 1 calc R U . . .
O4 O 0.5409(4) 0.6817(5) 0.6775(4) 0.093(2) Uani 1 1 d . U . . .
O5 O 0.4714(4) 0.5994(5) 0.6907(4) 0.095(2) Uani 1 1 d . U . . .
C15 C 0.5187(7) 0.6446(8) 0.7085(7) 0.097(3) Uani 1 1 d . U . . .
C16 C 0.5452(9) 0.6579(9) 0.7712(7) 0.117(3) Uani 1 1 d . U . . .
O6 O 0.6113(6) 0.6877(7) 0.7836(5) 0.141(4) Uani 1 1 d . U . . .
H6A H 0.624020 0.682002 0.755629 0.170 Uiso 1 1 calc R U . . .
C17 C 0.5549(8) 0.5889(11) 0.8033(7) 0.134(4) Uani 1 1 d D U . . .
C18 C 0.5022(12) 0.5621(11) 0.8158(9) 0.161(5) Uani 1 1 d D U . . .
H18 H 0.461318 0.587942 0.804206 0.194 Uiso 1 1 calc R U . . .
C19 C 0.5044(13) 0.4981(12) 0.8450(11) 0.193(7) Uani 1 1 d D U . . .
H19 H 0.466269 0.479559 0.851934 0.232 Uiso 1 1 calc R U . . .
C20 C 0.5657(11) 0.4645(15) 0.8627(12) 0.201(7) Uani 1 1 d D U . . .
H20 H 0.570047 0.422392 0.883959 0.242 Uiso 1 1 calc R U . . .
C21 C 0.6215(13) 0.4887(12) 0.8510(10) 0.184(7) Uani 1 1 d D U . . .
H21 H 0.663188 0.464392 0.863552 0.221 Uiso 1 1 calc R U . . .
C22 C 0.6127(11) 0.5517(10) 0.8194(8) 0.157(5) Uani 1 1 d D U . . .
H22 H 0.649076 0.568671 0.809111 0.188 Uiso 1 1 calc R U . . .
C23 C 0.5039(10) 0.7123(9) 0.7878(7) 0.159(5) Uani 1 1 d D U . . .
C24 C 0.4385(10) 0.7251(10) 0.7540(8) 0.181(6) Uani 1 1 d D U . . .
H24 H 0.419596 0.698227 0.720429 0.217 Uiso 1 1 calc R U . . .
C25 C 0.3984(11) 0.7763(11) 0.7675(9) 0.205(7) Uani 1 1 d D U . . .
H25 H 0.353181 0.784385 0.743829 0.246 Uiso 1 1 calc R U . . .
C26 C 0.4270(13) 0.8132(11) 0.8150(9) 0.224(8) Uani 1 1 d D U . . .
H26 H 0.400690 0.848518 0.824275 0.268 Uiso 1 1 calc R U . . .
C27 C 0.4905(13) 0.8037(11) 0.8508(10) 0.218(8) Uani 1 1 d D U . . .
H27 H 0.507914 0.830830 0.884413 0.261 Uiso 1 1 calc R U . . .
C28 C 0.5309(11) 0.7519(10) 0.8368(8) 0.186(7) Uani 1 1 d D U . . .
H28 H 0.576066 0.744542 0.860926 0.223 Uiso 1 1 calc R U . . .
O7 O 0.4402(4) 0.7455(4) 0.5796(4) 0.091(2) Uani 1 1 d . U . . .
O8 O 0.3705(4) 0.6741(5) 0.6024(4) 0.092(2) Uani 1 1 d . U . . .
C29 C 0.3873(7) 0.7323(8) 0.5879(6) 0.091(3) Uani 1 1 d . U . . .
C30 C 0.3367(7) 0.7930(7) 0.5827(7) 0.099(2) Uani 1 1 d . U . . .
O9 O 0.2789(5) 0.7668(7) 0.5862(5) 0.126(3) Uani 1 1 d . U . . .
H9 H 0.286019 0.751059 0.619027 0.151 Uiso 1 1 calc R U . . .
C31 C 0.3193(6) 0.8260(7) 0.5205(7) 0.104(3) Uani 1 1 d D U . . .
C32 C 0.3563(8) 0.8775(9) 0.5090(7) 0.116(4) Uani 1 1 d D U . . .
H32 H 0.394974 0.893816 0.538585 0.139 Uiso 1 1 calc R U . . .
C33 C 0.3406(8) 0.9076(10) 0.4560(7) 0.133(5) Uani 1 1 d D U . . .
H33 H 0.367253 0.944010 0.448896 0.159 Uiso 1 1 calc R U . . .
C34 C 0.2844(8) 0.8824(10) 0.4140(8) 0.138(5) Uani 1 1 d D U . . .
H34 H 0.271034 0.902683 0.377197 0.166 Uiso 1 1 calc R U . . .
C35 C 0.2473(10) 0.8279(11) 0.4249(8) 0.148(5) Uani 1 1 d D U . . .
H35 H 0.208754 0.810353 0.395838 0.178 Uiso 1 1 calc R U . . .
C36 C 0.2672(8) 0.7995(9) 0.4783(7) 0.129(5) Uani 1 1 d D U . . .
H36 H 0.243625 0.760292 0.485479 0.155 Uiso 1 1 calc R U . . .
C37 C 0.3666(7) 0.8523(8) 0.6282(7) 0.105(3) Uani 1 1 d . U . . .
C38 C 0.3230(9) 0.8918(9) 0.6443(8) 0.125(4) Uani 1 1 d . U . . .
H38 H 0.276303 0.881141 0.630692 0.150 Uiso 1 1 calc R U . . .
C39 C 0.3471(10) 0.9485(11) 0.6812(9) 0.147(5) Uani 1 1 d . U . . .
H39 H 0.316139 0.978171 0.690196 0.176 Uiso 1 1 calc R U . . .
C40 C 0.4148(11) 0.9620(12) 0.7046(9) 0.153(6) Uani 1 1 d . U . . .
H40 H 0.430486 0.998601 0.731624 0.184 Uiso 1 1 calc R U . . .
C41 C 0.4587(10) 0.9232(11) 0.6890(8) 0.142(5) Uani 1 1 d . U . . .
H41 H 0.505507 0.933027 0.704141 0.171 Uiso 1 1 calc R U . . .
C42 C 0.4342(8) 0.8668(9) 0.6492(8) 0.123(4) Uani 1 1 d . U . . .
H42 H 0.464760 0.839593 0.637510 0.148 Uiso 1 1 calc R U . . .
O10 O 0.3385(5) 0.5617(6) 0.6507(4) 0.109(3) Uani 1 1 d . U . . .
O11 O 0.2906(5) 0.4617(6) 0.6112(5) 0.108(3) Uani 1 1 d . U . . .
C43 C 0.2975(9) 0.5112(12) 0.6427(8) 0.126(4) Uani 1 1 d . U . . .
C44 C 0.2535(10) 0.5167(15) 0.6780(10) 0.161(4) Uani 1 1 d . U . . .
O12 O 0.2686(10) 0.5771(11) 0.7131(9) 0.215(6) Uani 1 1 d . U . . .
H12A H 0.279333 0.564847 0.747219 0.258 Uiso 1 1 calc R U . . .
C45 C 0.1808(12) 0.5200(17) 0.6432(10) 0.192(5) Uani 1 1 d D U . . .
C46 C 0.1556(12) 0.5398(18) 0.5905(11) 0.212(7) Uani 1 1 d D U . . .
H46 H 0.188080 0.547976 0.572830 0.255 Uiso 1 1 calc R U . . .
C47 C 0.0873(13) 0.551(2) 0.5542(12) 0.228(8) Uani 1 1 d D U . . .
H47 H 0.075120 0.567010 0.516048 0.274 Uiso 1 1 calc R U . . .
C48 C 0.0437(15) 0.538(2) 0.5795(12) 0.236(8) Uani 1 1 d D U . . .
H48 H -0.002896 0.540186 0.557737 0.283 Uiso 1 1 calc R U . . .
C49 C 0.0614(11) 0.522(2) 0.6340(13) 0.231(8) Uani 1 1 d D U . . .
H49 H 0.029316 0.513732 0.652001 0.277 Uiso 1 1 calc R U . . .
C50 C 0.1323(10) 0.5186(18) 0.6640(11) 0.215(7) Uani 1 1 d D U . . .
H50 H 0.145560 0.514620 0.704041 0.258 Uiso 1 1 calc R U . . .
C51 C 0.2724(12) 0.4577(17) 0.7213(12) 0.188(5) Uani 1 1 d D U . . .
C52 C 0.2417(15) 0.3954(18) 0.7014(12) 0.204(7) Uani 1 1 d D U . . .
H52 H 0.206610 0.388945 0.666038 0.244 Uiso 1 1 calc R U . . .
C53 C 0.2723(16) 0.3373(18) 0.7447(14) 0.232(8) Uani 1 1 d D U . . .
H53 H 0.260309 0.290240 0.733044 0.278 Uiso 1 1 calc R U . . .
C54 C 0.3146(18) 0.347(2) 0.7977(15) 0.248(9) Uani 1 1 d D U . . .
H54 H 0.331704 0.309261 0.823053 0.298 Uiso 1 1 calc R U . . .
C55 C 0.3316(16) 0.414(2) 0.8130(14) 0.235(8) Uani 1 1 d D U . . .
H55 H 0.357029 0.422331 0.851781 0.282 Uiso 1 1 calc R U . . .
C56 C 0.3142(14) 0.4779(18) 0.7748(13) 0.220(7) Uani 1 1 d D U . . .
H56 H 0.329511 0.524360 0.785715 0.265 Uiso 1 1 calc R U . . .
O13 O 0.3506(5) 0.3416(5) 0.5964(4) 0.109(3) Uani 1 1 d . U . . .
O14 O 0.3791(4) 0.2667(5) 0.5437(4) 0.095(2) Uani 1 1 d . U . . .
C57 C 0.3619(8) 0.2861(9) 0.5822(7) 0.105(3) Uani 1 1 d . U . . .
C58 C 0.328(2) 0.2242(19) 0.6131(17) 0.119(3) Uani 0.518(8) 1 d . U P A 1
O15 O 0.2762(12) 0.2521(12) 0.6321(11) 0.124(5) Uani 0.518(8) 1 d . U P A 1
H15 H 0.270787 0.225394 0.656813 0.149 Uiso 0.518(8) 1 calc R U P A 1
C59 C 0.3031(13) 0.1626(12) 0.5778(11) 0.126(5) Uani 0.518(8) 1 d D U P A 1
C60 C 0.2412(13) 0.1679(12) 0.5351(11) 0.140(8) Uani 0.518(8) 1 d D U P A 1
H60 H 0.215977 0.210059 0.531373 0.168 Uiso 0.518(8) 1 calc R U P A 1
C61 C 0.2146(14) 0.1123(14) 0.4968(12) 0.156(9) Uani 0.518(8) 1 d D U P A 1
H61 H 0.172090 0.116995 0.467565 0.187 Uiso 0.518(8) 1 calc R U P A 1
C62 C 0.2502(15) 0.0523(14) 0.5021(13) 0.169(10) Uani 0.518(8) 1 d D U P A 1
H62 H 0.232123 0.014574 0.476747 0.203 Uiso 0.518(8) 1 calc R U P A 1
C63 C 0.3103(16) 0.0449(14) 0.5423(13) 0.169(10) Uani 0.518(8) 1 d D U P A 1
H63 H 0.334766 0.002460 0.544756 0.203 Uiso 0.518(8) 1 calc R U P A 1
C64 C 0.3380(14) 0.0999(13) 0.5814(12) 0.154(8) Uani 0.518(8) 1 d D U P A 1
H64 H 0.380531 0.093861 0.610261 0.184 Uiso 0.518(8) 1 calc R U P A 1
C65 C 0.3872(15) 0.2061(14) 0.6700(12) 0.137(4) Uani 0.518(8) 1 d D U P A 1
C66 C 0.3737(14) 0.1849(14) 0.7178(13) 0.149(5) Uani 0.518(8) 1 d D U P A 1
H66 H 0.328428 0.185092 0.716798 0.178 Uiso 0.518(8) 1 calc R U P A 1
C67 C 0.4250(17) 0.1628(15) 0.7684(11) 0.166(7) Uani 0.518(8) 1 d D U P A 1
H67 H 0.414410 0.148442 0.800584 0.199 Uiso 0.518(8) 1 calc R U P A 1
C68 C 0.4893(16) 0.1627(15) 0.7692(12) 0.162(6) Uani 0.518(8) 1 d D U P A 1
H68 H 0.524168 0.147943 0.802618 0.195 Uiso 0.518(8) 1 calc R U P A 1
C69 C 0.5053(14) 0.1831(15) 0.7239(14) 0.155(6) Uani 0.518(8) 1 d D U P A 1
H69 H 0.550880 0.182951 0.725830 0.186 Uiso 0.518(8) 1 calc R U P A 1
C70 C 0.4540(16) 0.2047(14) 0.6733(12) 0.141(5) Uani 0.518(8) 1 d D U P A 1
H70 H 0.465539 0.218246 0.641404 0.169 Uiso 0.518(8) 1 calc R U P A 1
C58X C 0.371(2) 0.220(2) 0.6236(19) 0.125(3) Uani 0.482(8) 1 d . U P A 2
O15X O 0.4039(12) 0.1625(11) 0.6091(11) 0.123(5) Uani 0.482(8) 1 d . U P A 2
H15X H 0.390219 0.157942 0.573681 0.147 Uiso 0.482(8) 1 calc R U P A 2
C59X C 0.3112(14) 0.2078(16) 0.6296(13) 0.129(4) Uani 0.482(8) 1 d D U P A 2
C60X C 0.3001(15) 0.1499(16) 0.6587(13) 0.151(6) Uani 0.482(8) 1 d D U P A 2
H60X H 0.337458 0.121926 0.679672 0.181 Uiso 0.482(8) 1 calc R U P A 2
C61X C 0.2355(17) 0.1307(16) 0.6583(14) 0.164(8) Uani 0.482(8) 1 d D U P A 2
H61X H 0.229806 0.090743 0.678850 0.197 Uiso 0.482(8) 1 calc R U P A 2
C62X C 0.1823(16) 0.1695(18) 0.6287(15) 0.173(9) Uani 0.482(8) 1 d D U P A 2
H62X H 0.138687 0.156662 0.628002 0.207 Uiso 0.482(8) 1 calc R U P A 2
C63X C 0.1901(15) 0.2271(17) 0.5997(15) 0.160(8) Uani 0.482(8) 1 d D U P A 2
H63X H 0.151908 0.254388 0.579300 0.191 Uiso 0.482(8) 1 calc R U P A 2
C64X C 0.2546(16) 0.2467(16) 0.5996(14) 0.137(6) Uani 0.482(8) 1 d D U P A 2
H64X H 0.259232 0.286894 0.578763 0.164 Uiso 0.482(8) 1 calc R U P A 2
C65X C 0.4243(16) 0.2396(16) 0.6849(12) 0.144(5) Uani 0.482(8) 1 d D U P A 2
C66X C 0.4082(14) 0.2830(15) 0.7226(13) 0.147(6) Uani 0.482(8) 1 d D U P A 2
H66X H 0.364114 0.301903 0.712414 0.177 Uiso 0.482(8) 1 calc R U P A 2
C67X C 0.4566(17) 0.3000(16) 0.7765(12) 0.159(8) Uani 0.482(8) 1 d D U P A 2
H67X H 0.445241 0.329850 0.802140 0.191 Uiso 0.482(8) 1 calc R U P A 2
C68X C 0.5186(16) 0.2727(17) 0.7901(13) 0.164(9) Uani 0.482(8) 1 d D U P A 2
H68X H 0.551071 0.283638 0.825900 0.196 Uiso 0.482(8) 1 calc R U P A 2
C69X C 0.5363(15) 0.2304(18) 0.7548(15) 0.166(7) Uani 0.482(8) 1 d D U P A 2
H69X H 0.580665 0.212143 0.765943 0.199 Uiso 0.482(8) 1 calc R U P A 2
C70X C 0.4894(18) 0.2131(16) 0.7013(14) 0.156(6) Uani 0.482(8) 1 d D U P A 2
H70X H 0.502239 0.183217 0.676462 0.188 Uiso 0.482(8) 1 calc R U P A 2
O16 O 0.2570(4) 0.4146(5) 0.5003(4) 0.098(2) Uani 1 1 d . U . . .
O17 O 0.2803(4) 0.3325(5) 0.4495(4) 0.101(3) Uani 1 1 d . U . . .
C71 C 0.2410(7) 0.3702(9) 0.4626(7) 0.097(3) Uani 1 1 d . U . . .
C72 C 0.1654(7) 0.3619(11) 0.4274(8) 0.127(3) Uani 1 1 d . U . . .
O18 O 0.1624(6) 0.3105(7) 0.3816(6) 0.155(4) Uani 1 1 d . U . . .
H18A H 0.145804 0.330096 0.349834 0.185 Uiso 1 1 calc R U . . .
C73 C 0.1400(8) 0.4245(12) 0.3959(7) 0.139(4) Uani 1 1 d D U . . .
C74 C 0.1243(10) 0.4813(12) 0.4250(10) 0.167(5) Uani 1 1 d D U . . .
H74 H 0.131006 0.475581 0.464165 0.200 Uiso 1 1 calc R U . . .
C75 C 0.0995(12) 0.5451(13) 0.3998(11) 0.187(7) Uani 1 1 d D U . . .
H75 H 0.088824 0.582471 0.420364 0.225 Uiso 1 1 calc R U . . .
C76 C 0.0912(13) 0.5511(16) 0.3424(10) 0.195(7) Uani 1 1 d D U . . .
H76 H 0.073565 0.593927 0.323875 0.234 Uiso 1 1 calc R U . . .
C77 C 0.1070(11) 0.4988(13) 0.3107(10) 0.172(6) Uani 1 1 d D U . . .
H77 H 0.101693 0.505225 0.271898 0.206 Uiso 1 1 calc R U . . .
C78 C 0.1306(9) 0.4374(12) 0.3385(9) 0.158(5) Uani 1 1 d D U . . .
H78 H 0.141604 0.400725 0.317527 0.190 Uiso 1 1 calc R U . . .
C79 C 0.1291(8) 0.3304(11) 0.4590(9) 0.169(5) Uani 1 1 d D U . . .
C80 C 0.1391(9) 0.3496(12) 0.5155(10) 0.199(6) Uani 1 1 d D U . . .
H80 H 0.174878 0.381213 0.532986 0.239 Uiso 1 1 calc R U . . .
C81 C 0.1025(11) 0.3274(14) 0.5473(11) 0.230(7) Uani 1 1 d D U . . .
H81 H 0.112485 0.343027 0.585252 0.277 Uiso 1 1 calc R U . . .
C82 C 0.0456(11) 0.2771(14) 0.5205(11) 0.246(8) Uani 1 1 d D U . . .
H82 H 0.017968 0.259541 0.540353 0.295 Uiso 1 1 calc R U . . .
C83 C 0.0352(11) 0.2568(14) 0.4611(12) 0.231(8) Uani 1 1 d D U . . .
H83 H 0.000558 0.224750 0.441787 0.277 Uiso 1 1 calc R U . . .
C84 C 0.0755(9) 0.2844(13) 0.4348(10) 0.205(7) Uani 1 1 d D U . . .
H84 H 0.066575 0.271296 0.396372 0.246 Uiso 1 1 calc R U . . .
O19 O 0.6115(4) 0.6451(5) 0.5965(4) 0.089(2) Uani 1 1 d . U . . .
C85 C 0.6596(7) 0.6122(9) 0.6447(7) 0.112(4) Uani 1 1 d . U . . .
H85A H 0.634483 0.587383 0.665764 0.135 Uiso 0.726(19) 1 calc R U P B 1
H85B H 0.683569 0.576104 0.630553 0.135 Uiso 0.726(19) 1 calc R U P B 1
H85C H 0.699227 0.600814 0.633884 0.135 Uiso 0.274(19) 1 calc R U P B 2
H85D H 0.674334 0.648352 0.674764 0.135 Uiso 0.274(19) 1 calc R U P B 2
C86 C 0.7079(11) 0.6544(14) 0.6832(9) 0.125(7) Uani 0.726(19) 1 d . U P B 1
H86A H 0.685030 0.693193 0.695610 0.150 Uiso 0.726(19) 1 calc R U P B 1
H86B H 0.737081 0.675496 0.663939 0.150 Uiso 0.726(19) 1 calc R U P B 1
C87 C 0.7511(14) 0.6142(17) 0.7346(11) 0.156(10) Uani 0.726(19) 1 d . U P B 1
H87A H 0.791597 0.641420 0.754376 0.234 Uiso 0.726(19) 1 calc R U P B 1
H87B H 0.763924 0.569026 0.722586 0.234 Uiso 0.726(19) 1 calc R U P B 1
H87C H 0.725664 0.605976 0.760098 0.234 Uiso 0.726(19) 1 calc R U P B 1
C86X C 0.645(3) 0.553(4) 0.669(3) 0.124(10) Uani 0.274(19) 1 d . U P B 2
H86C H 0.627577 0.516226 0.640045 0.149 Uiso 0.274(19) 1 calc R U P B 2
H86D H 0.609265 0.564045 0.685292 0.149 Uiso 0.274(19) 1 calc R U P B 2
C87X C 0.704(4) 0.529(4) 0.713(3) 0.151(16) Uani 0.274(19) 1 d . U P B 2
H87D H 0.743613 0.541206 0.703386 0.226 Uiso 0.274(19) 1 calc R U P B 2
H87E H 0.701439 0.477705 0.716244 0.226 Uiso 0.274(19) 1 calc R U P B 2
H87F H 0.706729 0.550814 0.748904 0.226 Uiso 0.274(19) 1 calc R U P B 2
O20 O 0.5245(4) 0.7008(5) 0.5150(4) 0.097(3) Uani 1 1 d . U . . .
C88 C 0.4817(17) 0.759(2) 0.4709(17) 0.122(6) Uani 0.53(2) 1 d . U P C 1
H88A H 0.508028 0.778954 0.448712 0.147 Uiso 0.53(2) 1 calc R U P C 1
H88B H 0.467297 0.797308 0.490725 0.147 Uiso 0.53(2) 1 calc R U P C 1
C89 C 0.4146(19) 0.712(2) 0.4287(16) 0.156(7) Uani 0.53(2) 1 d . U P C 1
H89A H 0.426359 0.670059 0.411386 0.187 Uiso 0.53(2) 1 calc R U P C 1
H89B H 0.379951 0.702280 0.446019 0.187 Uiso 0.53(2) 1 calc R U P C 1
C90 C 0.4002(12) 0.7791(15) 0.3902(10) 0.197(8) Uani 0.53(2) 1 d . U P C 1
H90A H 0.359775 0.771414 0.357016 0.296 Uiso 0.53(2) 1 calc R U P C 1
H90B H 0.393260 0.819627 0.411634 0.296 Uiso 0.53(2) 1 calc R U P C 1
H90C H 0.438601 0.788148 0.377797 0.296 Uiso 0.53(2) 1 calc R U P C 1
C88X C 0.4698(18) 0.699(2) 0.4632(17) 0.130(7) Uani 0.47(2) 1 d . U P C 2
H88C H 0.429300 0.681230 0.469841 0.156 Uiso 0.47(2) 1 calc R U P C 2
H88D H 0.480365 0.667121 0.436362 0.156 Uiso 0.47(2) 1 calc R U P C 2
C89X C 0.456(2) 0.771(3) 0.438(2) 0.142(7) Uani 0.47(2) 1 d . U P C 2
H89C H 0.451915 0.803149 0.467626 0.171 Uiso 0.47(2) 1 calc R U P C 2
H89D H 0.496080 0.786007 0.429019 0.171 Uiso 0.47(2) 1 calc R U P C 2
C90X C 0.4002(12) 0.7791(15) 0.3902(10) 0.197(8) Uani 0.47(2) 1 d . U P C 2
H90D H 0.396758 0.828246 0.377922 0.296 Uiso 0.47(2) 1 calc R U P C 2
H90E H 0.404214 0.748900 0.359943 0.296 Uiso 0.47(2) 1 calc R U P C 2
H90F H 0.359877 0.766108 0.398700 0.296 Uiso 0.47(2) 1 calc R U P C 2
O21 O 0.4276(4) 0.4752(5) 0.6217(4) 0.091(2) Uani 1 1 d . U . . .
C91 C 0.4673(8) 0.4395(9) 0.6703(8) 0.125(5) Uani 1 1 d . U . . .
H91A H 0.483043 0.396957 0.655923 0.150 Uiso 0.458(19) 1 calc R U P D 1
H91B H 0.507523 0.469403 0.686667 0.150 Uiso 0.458(19) 1 calc R U P D 1
H91C H 0.481802 0.475740 0.700278 0.150 Uiso 0.542(19) 1 calc R U P D 2
H91D H 0.435710 0.408632 0.680746 0.150 Uiso 0.542(19) 1 calc R U P D 2
C92 C 0.4516(19) 0.417(2) 0.7152(17) 0.133(7) Uani 0.458(19) 1 d . U P D 1
H92A H 0.403291 0.404861 0.699572 0.159 Uiso 0.458(19) 1 calc R U P D 1
H92B H 0.454501 0.459546 0.738722 0.159 Uiso 0.458(19) 1 calc R U P D 1
C93 C 0.482(2) 0.363(3) 0.754(2) 0.171(15) Uani 0.458(19) 1 d . U P D 1
H93A H 0.528230 0.356609 0.756143 0.257 Uiso 0.458(19) 1 calc R U P D 1
H93B H 0.456524 0.319338 0.741618 0.257 Uiso 0.458(19) 1 calc R U P D 1
H93C H 0.480629 0.375908 0.791656 0.257 Uiso 0.458(19) 1 calc R U P D 1
C92X C 0.5181(15) 0.4027(18) 0.6769(15) 0.130(7) Uani 0.542(19) 1 d . U P D 2
H92C H 0.508613 0.364499 0.648495 0.156 Uiso 0.542(19) 1 calc R U P D 2
H92D H 0.535445 0.382284 0.715401 0.156 Uiso 0.542(19) 1 calc R U P D 2
C93X C 0.5629(18) 0.452(2) 0.6686(19) 0.160(12) Uani 0.542(19) 1 d . U P D 2
H93D H 0.607878 0.443815 0.696313 0.240 Uiso 0.542(19) 1 calc R U P D 2
H93F H 0.547881 0.499328 0.673375 0.240 Uiso 0.542(19) 1 calc R U P D 2
H93G H 0.564424 0.446775 0.630184 0.240 Uiso 0.542(19) 1 calc R U P D 2
O22 O 0.3425(4) 0.5381(4) 0.5411(4) 0.087(2) Uani 1 1 d . U . . .
C94 C 0.2803(14) 0.5767(17) 0.5039(15) 0.119(6) Uani 0.65(3) 1 d . U P E 1
H94A H 0.242061 0.543428 0.491802 0.143 Uiso 0.65(3) 1 calc R U P E 1
H94B H 0.268999 0.614130 0.526509 0.143 Uiso 0.65(3) 1 calc R U P E 1
C95 C 0.2885(17) 0.6079(17) 0.4540(15) 0.153(7) Uani 0.65(3) 1 d . U P E 1
H95A H 0.319208 0.648699 0.465305 0.184 Uiso 0.65(3) 1 calc R U P E 1
H95B H 0.308775 0.573190 0.435333 0.184 Uiso 0.65(3) 1 calc R U P E 1
C96 C 0.2266(14) 0.6297(15) 0.4161(11) 0.221(9) Uani 0.65(3) 1 d . U P E 1
H96A H 0.232938 0.650625 0.382684 0.332 Uiso 0.65(3) 1 calc R U P E 1
H96B H 0.196418 0.589157 0.404572 0.332 Uiso 0.65(3) 1 calc R U P E 1
H96C H 0.206833 0.664542 0.434495 0.332 Uiso 0.65(3) 1 calc R U P E 1
C94X C 0.306(3) 0.578(4) 0.491(3) 0.129(7) Uani 0.35(3) 1 d . U P E 2
H94C H 0.304199 0.549114 0.457717 0.155 Uiso 0.35(3) 1 calc R U P E 2
H94D H 0.332778 0.620226 0.490496 0.155 Uiso 0.35(3) 1 calc R U P E 2
C95X C 0.237(3) 0.601(3) 0.484(3) 0.152(7) Uani 0.35(3) 1 d . U P E 2
H95C H 0.234491 0.638592 0.509935 0.183 Uiso 0.35(3) 1 calc R U P E 2
H95D H 0.206229 0.561472 0.484597 0.183 Uiso 0.35(3) 1 calc R U P E 2
C96X C 0.2266(14) 0.6297(15) 0.4161(11) 0.221(9) Uani 0.35(3) 1 d . U P E 2
H96D H 0.181397 0.649402 0.398770 0.332 Uiso 0.35(3) 1 calc R U P E 2
H96E H 0.260189 0.665898 0.418083 0.332 Uiso 0.35(3) 1 calc R U P E 2
H96F H 0.232453 0.590214 0.393217 0.332 Uiso 0.35(3) 1 calc R U P E 2
Na1 Na 0.500000 0.500000 0.500000 0.164(9) Uani 0.77(4) 2 d S . . . .


_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
V1 O24 1.899(9) . ?
V1 O19 1.950(9) 3_666 ?
V1 O20 1.963(8) 3_666 ?
V1 O17 2.018(9) . ?
V1 O14 2.031(11) . ?
V1 O1 2.082(10) 3_666 ?
V1 V2 2.998(4) 3_666 ?
V1 V4 3.401(3) . ?
V2 O23 1.942(8) . ?
V2 O20 1.946(10) . ?
V2 O19 1.976(8) . ?
V2 O7 2.029(8) . ?
V2 O2 2.055(9) . ?
V2 O4 2.058(10) . ?
V2 V3 3.408(3) . ?
V3 O23 1.834(9) . ?
V3 O21 1.953(9) . ?
V3 O22 1.978(8) . ?
V3 O8 2.027(9) . ?
V3 O5 2.029(9) . ?
V3 O10 2.084(11) . ?
V3 V4 2.993(3) . ?
V4 O24 1.867(9) . ?
V4 O22 1.939(9) . ?
V4 O21 1.982(8) . ?
V4 O16 2.044(9) . ?
V4 O13 2.057(10) . ?
V4 O11 2.068(11) . ?
O23 Na1 3.000(8) . ?
O24 Na1 3.015(8) . ?
O1 C1 1.232(18) . ?
O2 C1 1.227(18) . ?
C1 C2 1.56(2) . ?
C2 O3 1.41(2) . ?
C2 C9 1.44(2) . ?
C2 C3 1.48(3) . ?
O3 H3 0.8400 . ?
C3 C4 1.40(2) . ?
C3 C8 1.40(2) . ?
C4 C5 1.42(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.46(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.46(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.42(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.389(14) . ?
C9 C10 1.397(15) . ?
C10 C11 1.407(16) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.359(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.424(16) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.258(17) . ?
O5 C15 1.278(17) . ?
C15 C16 1.50(2) . ?
C16 O6 1.44(2) . ?
C16 C23 1.51(2) . ?
C16 C17 1.52(3) . ?
O6 H6A 0.8400 . ?
C17 C22 1.350(19) . ?
C17 C18 1.36(2) . ?
C18 C19 1.42(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.38(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.39(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.42(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.374(15) . ?
C23 C28 1.390(15) . ?
C24 C25 1.408(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.339(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.350(17) . ?
C26 H26 0.9500 . ?
C27 C28 1.425(17) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.233(15) . ?
O8 C29 1.256(16) . ?
C29 C30 1.552(19) . ?
C30 O9 1.352(17) . ?
C30 C37 1.58(2) . ?
C30 C31 1.61(2) . ?
O9 H9 0.8400 . ?
C31 C36 1.340(16) . ?
C31 C32 1.346(17) . ?
C32 C33 1.380(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.36(2) . ?
C37 C42 1.37(2) . ?
C38 C39 1.40(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.37(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.35(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.44(2) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.27(2) . ?
O11 C43 1.21(2) . ?
C43 C44 1.49(3) . ?
C44 O12 1.42(3) . ?
C44 C45 1.49(3) . ?
C44 C51 1.52(4) . ?
O12 H12A 0.8400 . ?
C45 C46 1.30(2) . ?
C45 C50 1.30(2) . ?
C46 C47 1.44(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.31(3) . ?
C47 H47 0.9500 . ?
C48 C49 1.32(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.43(3) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.36(3) . ?
C51 C56 1.39(3) . ?
C52 C53 1.53(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.34(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.34(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.51(3) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O13 C57 1.167(17) . ?
O14 C57 1.203(17) . ?
C57 C58X 1.60(4) . ?
C57 C58 1.69(4) . ?
C58 O15 1.45(4) . ?
C58 C59 1.46(4) . ?
C58 C65 1.58(5) . ?
O15 H15 0.8400 . ?
C59 C60 1.385(17) . ?
C59 C64 1.391(17) . ?
C60 C61 1.412(18) . ?
C60 H60 0.9500 . ?
C61 C62 1.351(17) . ?
C61 H61 0.9500 . ?
C62 C63 1.332(17) . ?
C62 H62 0.9500 . ?
C63 C64 1.419(18) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.386(17) . ?
C65 C70 1.388(17) . ?
C66 C67 1.422(18) . ?
C66 H66 0.9500 . ?
C67 C68 1.355(18) . ?
C67 H67 0.9500 . ?
C68 C69 1.351(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.420(18) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C58X C59X 1.35(5) . ?
C58X O15X 1.41(4) . ?
C58X C65X 1.61(5) . ?
O15X H15X 0.8400 . ?
C59X C60X 1.387(17) . ?
C59X C64X 1.390(17) . ?
C60X C61X 1.412(18) . ?
C60X H60X 0.9500 . ?
C61X C62X 1.339(18) . ?
C61X H61X 0.9500 . ?
C62X C63X 1.356(18) . ?
C62X H62X 0.9500 . ?
C63X C64X 1.418(18) . ?
C63X H63X 0.9500 . ?
C64X H64X 0.9500 . ?
C65X C66X 1.385(17) . ?
C65X C70X 1.391(17) . ?
C66X C67X 1.427(18) . ?
C66X H66X 0.9500 . ?
C67X C68X 1.342(18) . ?
C67X H67X 0.9500 . ?
C68X C69X 1.341(17) . ?
C68X H68X 0.9500 . ?
C69X C70X 1.410(18) . ?
C69X H69X 0.9500 . ?
C70X H70X 0.9500 . ?
O16 C71 1.226(17) . ?
O17 C71 1.226(17) . ?
C71 C72 1.549(19) . ?
C72 C79 1.41(3) . ?
C72 C73 1.43(3) . ?
C72 O18 1.49(2) . ?
O18 H18A 0.8400 . ?
C73 C74 1.41(2) . ?
C73 C78 1.41(2) . ?
C74 C75 1.39(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.40(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.39(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.36(2) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.40(2) . ?
C79 C80 1.41(2) . ?
C80 C81 1.36(2) . ?
C80 H80 0.9500 . ?
C81 C82 1.51(2) . ?
C81 H81 0.9500 . ?
C82 C83 1.48(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.35(2) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.431(17) . ?
C85 C86X 1.37(7) . ?
C85 C86 1.40(3) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86 C87 1.51(3) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C86X C87X 1.43(8) . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?
C87X H87D 0.9800 . ?
C87X H87E 0.9800 . ?
C87X H87F 0.9800 . ?
O20 C88X 1.41(3) . ?
O20 C88 1.61(4) . ?
C88 C89 1.70(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.56(5) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C88X C89X 1.49(6) . ?
C88X H88C 0.9900 . ?
C88X H88D 0.9900 . ?
C89X C90X 1.38(5) . ?
C89X H89C 0.9900 . ?
C89X H89D 0.9900 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
O21 C91 1.398(18) . ?
C91 C92X 1.25(3) . ?
C91 C92 1.35(4) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C92 C93 1.41(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C92X C93X 1.40(4) . ?
C92X H92C 0.9900 . ?
C92X H92D 0.9900 . ?
C93X H93D 0.9800 . ?
C93X H93F 0.9800 . ?
C93X H93G 0.9800 . ?
O22 C94X 1.44(6) . ?
O22 C94 1.52(3) . ?
C94 C95 1.45(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.39(4) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C94X C95X 1.48(9) . ?
C94X H94C 0.9900 . ?
C94X H94D 0.9900 . ?
C95X C96X 1.73(7) . ?
C95X H95C 0.9900 . ?
C95X H95D 0.9900 . ?
C96X H96D 0.9800 . ?
C96X H96E 0.9800 . ?
C96X H96F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O24 V1 O19 98.4(4) . 3_666 ?
O24 V1 O20 98.1(4) . 3_666 ?
O19 V1 O20 78.4(4) 3_666 3_666 ?
O24 V1 O17 89.4(4) . . ?
O19 V1 O17 95.1(4) 3_666 . ?
O20 V1 O17 170.7(4) 3_666 . ?
O24 V1 O14 89.8(4) . . ?
O19 V1 O14 170.5(4) 3_666 . ?
O20 V1 O14 95.8(4) 3_666 . ?
O17 V1 O14 89.7(4) . . ?
O24 V1 O1 171.4(4) . 3_666 ?
O19 V1 O1 88.6(4) 3_666 3_666 ?
O20 V1 O1 88.2(4) 3_666 3_666 ?
O17 V1 O1 84.9(4) . 3_666 ?
O14 V1 O1 83.7(4) . 3_666 ?
O24 V1 V2 110.0(3) . 3_666 ?
O19 V1 V2 40.5(2) 3_666 3_666 ?
O20 V1 V2 39.7(3) 3_666 3_666 ?
O17 V1 V2 132.2(3) . 3_666 ?
O14 V1 V2 131.8(3) . 3_666 ?
O1 V1 V2 78.6(3) 3_666 3_666 ?
O24 V1 V4 25.2(3) . . ?
O19 V1 V4 116.4(3) 3_666 . ?
O20 V1 V4 117.6(3) 3_666 . ?
O17 V1 V4 71.2(3) . . ?
O14 V1 V4 72.9(3) . . ?
O1 V1 V4 146.2(3) 3_666 . ?
V2 V1 V4 135.20(9) 3_666 . ?
O23 V2 O20 98.1(4) . . ?
O23 V2 O19 97.1(4) . . ?
O20 V2 O19 78.2(4) . . ?
O23 V2 O7 90.1(3) . . ?
O20 V2 O7 94.5(4) . . ?
O19 V2 O7 170.4(4) . . ?
O23 V2 O2 171.4(4) . . ?
O20 V2 O2 88.7(4) . . ?
O19 V2 O2 89.4(4) . . ?
O7 V2 O2 84.1(4) . . ?
O23 V2 O4 89.3(4) . . ?
O20 V2 O4 170.8(4) . . ?
O19 V2 O4 95.6(4) . . ?
O7 V2 O4 90.8(4) . . ?
O2 V2 O4 84.4(4) . . ?
O23 V2 V1 109.1(3) . 3_666 ?
O20 V2 V1 40.1(2) . 3_666 ?
O19 V2 V1 39.9(3) . 3_666 ?
O7 V2 V1 131.3(3) . 3_666 ?
O2 V2 V1 79.5(3) . 3_666 ?
O4 V2 V1 132.0(3) . 3_666 ?
O23 V2 V3 24.7(3) . . ?
O20 V2 V3 117.1(3) . . ?
O19 V2 V3 115.1(3) . . ?
O7 V2 V3 73.7(3) . . ?
O2 V2 V3 146.7(3) . . ?
O4 V2 V3 71.6(3) . . ?
V1 V2 V3 133.83(9) 3_666 . ?
O23 V3 O21 101.0(4) . . ?
O23 V3 O22 97.4(4) . . ?
O21 V3 O22 79.2(4) . . ?
O23 V3 O8 91.6(4) . . ?
O21 V3 O8 166.8(4) . . ?
O22 V3 O8 95.5(3) . . ?
O23 V3 O5 92.0(4) . . ?
O21 V3 O5 93.1(4) . . ?
O22 V3 O5 168.8(4) . . ?
O8 V3 O5 90.2(4) . . ?
O23 V3 O10 171.0(4) . . ?
O21 V3 O10 87.1(4) . . ?
O22 V3 O10 87.9(4) . . ?
O8 V3 O10 80.6(4) . . ?
O5 V3 O10 83.5(4) . . ?
O23 V3 V4 109.9(3) . . ?
O21 V3 V4 40.8(2) . . ?
O22 V3 V4 39.7(3) . . ?
O8 V3 V4 130.7(2) . . ?
O5 V3 V4 130.8(3) . . ?
O10 V3 V4 78.9(3) . . ?
O23 V3 V2 26.3(2) . . ?
O21 V3 V2 121.3(3) . . ?
O22 V3 V2 115.7(3) . . ?
O8 V3 V2 71.8(3) . . ?
O5 V3 V2 75.2(3) . . ?
O10 V3 V2 144.8(3) . . ?
V4 V3 V2 136.03(10) . . ?
O24 V4 O22 100.3(4) . . ?
O24 V4 O21 96.4(4) . . ?
O22 V4 O21 79.5(3) . . ?
O24 V4 O16 90.8(4) . . ?
O22 V4 O16 94.7(3) . . ?
O21 V4 O16 171.5(4) . . ?
O24 V4 O13 90.4(4) . . ?
O22 V4 O13 168.3(4) . . ?
O21 V4 O13 94.7(4) . . ?
O16 V4 O13 90.0(4) . . ?
O24 V4 O11 171.1(4) . . ?
O22 V4 O11 87.9(4) . . ?
O21 V4 O11 88.6(4) . . ?
O16 V4 O11 84.9(4) . . ?
O13 V4 O11 81.8(4) . . ?
O24 V4 V3 108.7(3) . . ?
O22 V4 V3 40.7(2) . . ?
O21 V4 V3 40.1(3) . . ?
O16 V4 V3 132.7(3) . . ?
O13 V4 V3 130.9(3) . . ?
O11 V4 V3 79.8(3) . . ?
O24 V4 V1 25.7(3) . . ?
O22 V4 V1 119.8(3) . . ?
O21 V4 V1 114.7(3) . . ?
O16 V4 V1 73.6(3) . . ?
O13 V4 V1 71.8(3) . . ?
O11 V4 V1 145.6(3) . . ?
V3 V4 V1 134.36(10) . . ?
V3 O23 V2 129.0(5) . . ?
V3 O23 Na1 116.1(3) . . ?
V2 O23 Na1 114.9(4) . . ?
V4 O24 V1 129.1(5) . . ?
V4 O24 Na1 115.8(4) . . ?
V1 O24 Na1 115.1(4) . . ?
C1 O1 V1 126.5(10) . 3_666 ?
C1 O2 V2 126.7(10) . . ?
O2 C1 O1 128.1(15) . . ?
O2 C1 C2 118.1(15) . . ?
O1 C1 C2 113.8(15) . . ?
O3 C2 C9 114.8(18) . . ?
O3 C2 C3 101.8(15) . . ?
C9 C2 C3 113.7(16) . . ?
O3 C2 C1 110.4(14) . . ?
C9 C2 C1 112.2(14) . . ?
C3 C2 C1 102.8(16) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 111(3) . . ?
C4 C3 C2 120.4(18) . . ?
C8 C3 C2 128(2) . . ?
C3 C4 C5 131(2) . . ?
C3 C4 H4 114.6 . . ?
C5 C4 H4 114.6 . . ?
C4 C5 C6 113(2) . . ?
C4 C5 H5 123.5 . . ?
C6 C5 H5 123.5 . . ?
C5 C6 C7 121(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 116(3) . . ?
C8 C7 H7 121.9 . . ?
C6 C7 H7 121.9 . . ?
C3 C8 C7 127(2) . . ?
C3 C8 H8 116.6 . . ?
C7 C8 H8 116.6 . . ?
C14 C9 C10 116.2(15) . . ?
C14 C9 C2 120.4(14) . . ?
C10 C9 C2 120.8(14) . . ?
C9 C10 C11 120.4(14) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 121.3(15) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C13 C12 C11 119.9(17) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.1(14) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C9 C14 C13 122.2(14) . . ?
C9 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C15 O4 V2 135.9(9) . . ?
C15 O5 V3 131.3(10) . . ?
O4 C15 O5 125.1(14) . . ?
O4 C15 C16 118.1(14) . . ?
O5 C15 C16 116.6(15) . . ?
O6 C16 C15 106.3(14) . . ?
O6 C16 C23 106.4(14) . . ?
C15 C16 C23 111.2(14) . . ?
O6 C16 C17 106.4(14) . . ?
C15 C16 C17 110.3(14) . . ?
C23 C16 C17 115.7(15) . . ?
C16 O6 H6A 109.5 . . ?
C22 C17 C18 118(2) . . ?
C22 C17 C16 123.7(18) . . ?
C18 C17 C16 118.4(16) . . ?
C17 C18 C19 124(2) . . ?
C17 C18 H18 118.0 . . ?
C19 C18 H18 118.0 . . ?
C20 C19 C18 115(2) . . ?
C20 C19 H19 122.3 . . ?
C18 C19 H19 122.3 . . ?
C19 C20 C21 124(3) . . ?
C19 C20 H20 118.2 . . ?
C21 C20 H20 118.2 . . ?
C20 C21 C22 116(2) . . ?
C20 C21 H21 121.9 . . ?
C22 C21 H21 121.9 . . ?
C17 C22 C21 123(2) . . ?
C17 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C24 C23 C28 118.3(17) . . ?
C24 C23 C16 120.6(15) . . ?
C28 C23 C16 121.2(16) . . ?
C23 C24 C25 122.5(16) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
C26 C25 C24 116.9(17) . . ?
C26 C25 H25 121.5 . . ?
C24 C25 H25 121.5 . . ?
C25 C26 C27 124(2) . . ?
C25 C26 H26 117.8 . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C28 118.4(18) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C23 C28 C27 119.6(17) . . ?
C23 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C29 O7 V2 132.1(9) . . ?
C29 O8 V3 134.6(9) . . ?
O7 C29 O8 126.4(12) . . ?
O7 C29 C30 118.3(13) . . ?
O8 C29 C30 115.3(13) . . ?
O9 C30 C29 109.5(13) . . ?
O9 C30 C37 111.4(12) . . ?
C29 C30 C37 112.3(11) . . ?
O9 C30 C31 107.3(11) . . ?
C29 C30 C31 107.1(12) . . ?
C37 C30 C31 109.0(12) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C32 119.0(17) . . ?
C36 C31 C30 118.3(14) . . ?
C32 C31 C30 122.6(12) . . ?
C31 C32 C33 122.9(14) . . ?
C31 C32 H32 118.5 . . ?
C33 C32 H32 118.5 . . ?
C34 C33 C32 117.1(16) . . ?
C34 C33 H33 121.5 . . ?
C32 C33 H33 121.5 . . ?
C33 C34 C35 120.5(19) . . ?
C33 C34 H34 119.8 . . ?
C35 C34 H34 119.8 . . ?
C36 C35 C34 118.9(16) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C31 C36 C35 121.3(16) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C42 120.0(15) . . ?
C38 C37 C30 118.0(13) . . ?
C42 C37 C30 121.9(13) . . ?
C37 C38 C39 119.6(17) . . ?
C37 C38 H38 120.2 . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 121.3(17) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 119.7(18) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 119.5(18) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 119.8(16) . . ?
C37 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 O10 V3 126.0(11) . . ?
C43 O11 V4 126.8(12) . . ?
O11 C43 O10 128.4(18) . . ?
O11 C43 C44 119(2) . . ?
O10 C43 C44 112.6(19) . . ?
O12 C44 C45 107(2) . . ?
O12 C44 C43 112(2) . . ?
C45 C44 C43 112.5(19) . . ?
O12 C44 C51 102(2) . . ?
C45 C44 C51 115(2) . . ?
C43 C44 C51 108(2) . . ?
C44 O12 H12A 109.5 . . ?
C46 C45 C50 108(3) . . ?
C46 C45 C44 126(2) . . ?
C50 C45 C44 124(2) . . ?
C45 C46 C47 132(3) . . ?
C45 C46 H46 114.2 . . ?
C47 C46 H46 114.2 . . ?
C48 C47 C46 113(3) . . ?
C48 C47 H47 123.7 . . ?
C46 C47 H47 123.7 . . ?
C47 C48 C49 123(3) . . ?
C47 C48 H48 118.4 . . ?
C49 C48 H48 118.4 . . ?
C48 C49 C50 116(3) . . ?
C48 C49 H49 122.2 . . ?
C50 C49 H49 122.2 . . ?
C45 C50 C49 128(2) . . ?
C45 C50 H50 116.0 . . ?
C49 C50 H50 116.0 . . ?
C52 C51 C56 132(4) . . ?
C52 C51 C44 114(3) . . ?
C56 C51 C44 114(3) . . ?
C51 C52 C53 110(3) . . ?
C51 C52 H52 125.2 . . ?
C53 C52 H52 125.2 . . ?
C54 C53 C52 125(3) . . ?
C54 C53 H53 117.3 . . ?
C52 C53 H53 117.3 . . ?
C53 C54 C55 116(4) . . ?
C53 C54 H54 121.9 . . ?
C55 C54 H54 121.9 . . ?
C54 C55 C56 127(3) . . ?
C54 C55 H55 116.7 . . ?
C56 C55 H55 116.7 . . ?
C51 C56 C55 109(3) . . ?
C51 C56 H56 125.4 . . ?
C55 C56 H56 125.4 . . ?
C57 O13 V4 131.8(12) . . ?
C57 O14 V1 130.2(10) . . ?
O13 C57 O14 132.4(17) . . ?
O13 C57 C58X 120(2) . . ?
O14 C57 C58X 106(2) . . ?
O13 C57 C58 109.3(19) . . ?
O14 C57 C58 116.3(18) . . ?
O15 C58 C59 109(3) . . ?
O15 C58 C65 104(3) . . ?
C59 C58 C65 113(3) . . ?
O15 C58 C57 112(3) . . ?
C59 C58 C57 114(3) . . ?
C65 C58 C57 104(3) . . ?
C58 O15 H15 109.5 . . ?
C60 C59 C64 117.0(19) . . ?
C60 C59 C58 118(2) . . ?
C64 C59 C58 125(3) . . ?
C59 C60 C61 121.6(18) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C62 C61 C60 119.2(19) . . ?
C62 C61 H61 120.4 . . ?
C60 C61 H61 120.4 . . ?
C63 C62 C61 121(2) . . ?
C63 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C62 C63 C64 120(2) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C59 C64 C63 120.4(19) . . ?
C59 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C66 C65 C70 117(2) . . ?
C66 C65 C58 121(3) . . ?
C70 C65 C58 122(3) . . ?
C65 C66 C67 123(2) . . ?
C65 C66 H66 118.7 . . ?
C67 C66 H66 118.7 . . ?
C68 C67 C66 118(2) . . ?
C68 C67 H67 121.0 . . ?
C66 C67 H67 121.0 . . ?
C69 C68 C67 122(2) . . ?
C69 C68 H68 119.1 . . ?
C67 C68 H68 119.1 . . ?
C68 C69 C70 120(2) . . ?
C68 C69 H69 119.9 . . ?
C70 C69 H69 119.9 . . ?
C65 C70 C69 120.6(19) . . ?
C65 C70 H70 119.7 . . ?
C69 C70 H70 119.7 . . ?
C59X C58X O15X 117(3) . . ?
C59X C58X C57 107(3) . . ?
O15X C58X C57 114(3) . . ?
C59X C58X C65X 108(3) . . ?
O15X C58X C65X 100(3) . . ?
C57 C58X C65X 109(3) . . ?
C58X O15X H15X 109.5 . . ?
C58X C59X C60X 122(3) . . ?
C58X C59X C64X 121(3) . . ?
C60X C59X C64X 116(2) . . ?
C59X C60X C61X 123(2) . . ?
C59X C60X H60X 118.6 . . ?
C61X C60X H60X 118.6 . . ?
C62X C61X C60X 119(2) . . ?
C62X C61X H61X 120.4 . . ?
C60X C61X H61X 120.4 . . ?
C61X C62X C63X 121(2) . . ?
C61X C62X H62X 119.6 . . ?
C63X C62X H62X 119.6 . . ?
C62X C63X C64X 121(2) . . ?
C62X C63X H63X 119.7 . . ?
C64X C63X H63X 119.7 . . ?
C59X C64X C63X 121(2) . . ?
C59X C64X H64X 119.7 . . ?
C63X C64X H64X 119.7 . . ?
C66X C65X C70X 118(2) . . ?
C66X C65X C58X 122(3) . . ?
C70X C65X C58X 120(3) . . ?
C65X C66X C67X 121(2) . . ?
C65X C66X H66X 119.3 . . ?
C67X C66X H66X 119.3 . . ?
C68X C67X C66X 118(2) . . ?
C68X C67X H67X 120.8 . . ?
C66X C67X H67X 120.8 . . ?
C69X C68X C67X 122(2) . . ?
C69X C68X H68X 118.9 . . ?
C67X C68X H68X 118.9 . . ?
C68X C69X C70X 120(2) . . ?
C68X C69X H69X 119.8 . . ?
C70X C69X H69X 119.8 . . ?
C65X C70X C69X 120(2) . . ?
C65X C70X H70X 120.0 . . ?
C69X C70X H70X 120.0 . . ?
C71 O16 V4 132.1(9) . . ?
C71 O17 V1 137.3(10) . . ?
O17 C71 O16 125.3(12) . . ?
O17 C71 C72 116.7(16) . . ?
O16 C71 C72 118.0(15) . . ?
C79 C72 C73 119.4(16) . . ?
C79 C72 O18 105.5(16) . . ?
C73 C72 O18 102.2(15) . . ?
C79 C72 C71 112.1(15) . . ?
C73 C72 C71 110.5(15) . . ?
O18 C72 C71 105.7(14) . . ?
C72 O18 H18A 109.5 . . ?
C74 C73 C78 115(2) . . ?
C74 C73 C72 117.7(18) . . ?
C78 C73 C72 127.3(19) . . ?
C75 C74 C73 124(2) . . ?
C75 C74 H74 118.1 . . ?
C73 C74 H74 118.1 . . ?
C74 C75 C76 116(2) . . ?
C74 C75 H75 122.1 . . ?
C76 C75 H75 122.1 . . ?
C77 C76 C75 124(3) . . ?
C77 C76 H76 117.8 . . ?
C75 C76 H76 117.8 . . ?
C78 C77 C76 116(2) . . ?
C78 C77 H77 122.0 . . ?
C76 C77 H77 122.0 . . ?
C77 C78 C73 125(2) . . ?
C77 C78 H78 117.6 . . ?
C73 C78 H78 117.6 . . ?
C84 C79 C80 115(2) . . ?
C84 C79 C72 122.5(19) . . ?
C80 C79 C72 122.2(17) . . ?
C81 C80 C79 126(2) . . ?
C81 C80 H80 116.8 . . ?
C79 C80 H80 116.8 . . ?
C80 C81 C82 118(2) . . ?
C80 C81 H81 121.2 . . ?
C82 C81 H81 121.2 . . ?
C83 C82 C81 116(2) . . ?
C83 C82 H82 122.1 . . ?
C81 C82 H82 122.1 . . ?
C84 C83 C82 119(2) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C79 126(2) . . ?
C83 C84 H84 117.1 . . ?
C79 C84 H84 117.1 . . ?
C85 O19 V1 131.5(8) . 3_666 ?
C85 O19 V2 127.4(9) . . ?
V1 O19 V2 99.5(4) 3_666 . ?
C86X C85 O19 122(3) . . ?
C86 C85 O19 118.3(16) . . ?
C86 C85 H85A 107.7 . . ?
O19 C85 H85A 107.7 . . ?
C86 C85 H85B 107.7 . . ?
O19 C85 H85B 107.7 . . ?
H85A C85 H85B 107.1 . . ?
C86X C85 H85C 106.8 . . ?
O19 C85 H85C 106.8 . . ?
C86X C85 H85D 106.8 . . ?
O19 C85 H85D 106.8 . . ?
H85C C85 H85D 106.6 . . ?
C85 C86 C87 113(2) . . ?
C85 C86 H86A 109.1 . . ?
C87 C86 H86A 109.1 . . ?
C85 C86 H86B 109.1 . . ?
C87 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C86X C87X 110(6) . . ?
C85 C86X H86C 109.7 . . ?
C87X C86X H86C 109.7 . . ?
C85 C86X H86D 109.7 . . ?
C87X C86X H86D 109.7 . . ?
H86C C86X H86D 108.2 . . ?
C86X C87X H87D 109.5 . . ?
C86X C87X H87E 109.5 . . ?
H87D C87X H87E 109.5 . . ?
C86X C87X H87F 109.5 . . ?
H87D C87X H87F 109.5 . . ?
H87E C87X H87F 109.5 . . ?
C88X O20 V2 129.5(19) . . ?
C88 O20 V2 125.3(15) . . ?
C88 O20 V1 122.5(14) . 3_666 ?
V2 O20 V1 100.1(4) . 3_666 ?
O20 C88 C89 103(3) . . ?
O20 C88 H88A 111.2 . . ?
C89 C88 H88A 111.2 . . ?
O20 C88 H88B 111.2 . . ?
C89 C88 H88B 111.2 . . ?
H88A C88 H88B 109.1 . . ?
C90 C89 C88 85(3) . . ?
C90 C89 H89A 114.5 . . ?
C88 C89 H89A 114.5 . . ?
C90 C89 H89B 114.5 . . ?
C88 C89 H89B 114.5 . . ?
H89A C89 H89B 111.6 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O20 C88X C89X 110(4) . . ?
O20 C88X H88C 109.6 . . ?
C89X C88X H88C 109.6 . . ?
O20 C88X H88D 109.6 . . ?
C89X C88X H88D 109.6 . . ?
H88C C88X H88D 108.1 . . ?
C90X C89X C88X 117(4) . . ?
C90X C89X H89C 108.0 . . ?
C88X C89X H89C 108.0 . . ?
C90X C89X H89D 108.0 . . ?
C88X C89X H89D 108.0 . . ?
H89C C89X H89D 107.2 . . ?
C89X C90X H90D 109.5 . . ?
C89X C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89X C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C91 O21 V3 128.8(10) . . ?
C91 O21 V4 127.4(9) . . ?
V3 O21 V4 99.0(4) . . ?
C92X C91 O21 128(2) . . ?
C92 C91 O21 130(2) . . ?
C92 C91 H91A 104.9 . . ?
O21 C91 H91A 104.9 . . ?
C92 C91 H91B 104.9 . . ?
O21 C91 H91B 104.9 . . ?
H91A C91 H91B 105.8 . . ?
C92X C91 H91C 105.2 . . ?
O21 C91 H91C 105.2 . . ?
C92X C91 H91D 105.2 . . ?
O21 C91 H91D 105.2 . . ?
H91C C91 H91D 105.9 . . ?
C91 C92 C93 129(4) . . ?
C91 C92 H92A 105.0 . . ?
C93 C92 H92A 105.0 . . ?
C91 C92 H92B 105.0 . . ?
C93 C92 H92B 105.0 . . ?
H92A C92 H92B 105.9 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C92X C93X 102(3) . . ?
C91 C92X H92C 111.4 . . ?
C93X C92X H92C 111.4 . . ?
C91 C92X H92D 111.4 . . ?
C93X C92X H92D 111.4 . . ?
H92C C92X H92D 109.3 . . ?
C92X C93X H93D 109.5 . . ?
C92X C93X H93F 109.5 . . ?
H93D C93X H93F 109.5 . . ?
C92X C93X H93G 109.5 . . ?
H93D C93X H93G 109.5 . . ?
H93F C93X H93G 109.5 . . ?
C94X O22 V4 134(3) . . ?
C94 O22 V4 125.8(13) . . ?
C94X O22 V3 126(3) . . ?
C94 O22 V3 125.4(14) . . ?
V4 O22 V3 99.6(4) . . ?
C95 C94 O22 113(3) . . ?
C95 C94 H94A 108.9 . . ?
O22 C94 H94A 108.9 . . ?
C95 C94 H94B 108.9 . . ?
O22 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C96 C95 C94 110(3) . . ?
C96 C95 H95A 109.6 . . ?
C94 C95 H95A 109.6 . . ?
C96 C95 H95B 109.6 . . ?
C94 C95 H95B 109.6 . . ?
H95A C95 H95B 108.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O22 C94X C95X 118(6) . . ?
O22 C94X H94C 107.7 . . ?
C95X C94X H94C 107.7 . . ?
O22 C94X H94D 107.7 . . ?
C95X C94X H94D 107.7 . . ?
H94C C94X H94D 107.1 . . ?
C94X C95X C96X 90(5) . . ?
C94X C95X H95C 113.6 . . ?
C96X C95X H95C 113.6 . . ?
C94X C95X H95D 113.6 . . ?
C96X C95X H95D 113.6 . . ?
H95C C95X H95D 110.9 . . ?
C95X C96X H96D 109.5 . . ?
C95X C96X H96E 109.5 . . ?
H96D C96X H96E 109.5 . . ?
C95X C96X H96F 109.5 . . ?
H96D C96X H96F 109.5 . . ?
H96E C96X H96F 109.5 . . ?
O23 Na1 O23 180.0(2) 3_666 . ?
O23 Na1 O24 90.9(2) 3_666 . ?
O23 Na1 O24 89.1(2) . . ?
O23 Na1 O24 89.1(2) 3_666 3_666 ?
O23 Na1 O24 90.9(2) . 3_666 ?
O24 Na1 O24 180.0 . 3_666 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 V3 O23 V2 -143.3(5) . . . . ?
O22 V3 O23 V2 136.3(5) . . . . ?
O8 V3 O23 V2 40.5(5) . . . . ?
O5 V3 O23 V2 -49.8(5) . . . . ?
V4 V3 O23 V2 175.2(4) . . . . ?
O21 V3 O23 Na1 37.0(4) . . . . ?
O22 V3 O23 Na1 -43.4(4) . . . . ?
O8 V3 O23 Na1 -139.2(4) . . . . ?
O5 V3 O23 Na1 130.5(4) . . . . ?
V4 V3 O23 Na1 -4.5(4) . . . . ?
V2 V3 O23 Na1 -179.7(7) . . . . ?
O22 V4 O24 V1 -142.0(5) . . . . ?
O21 V4 O24 V1 137.6(5) . . . . ?
O16 V4 O24 V1 -47.1(6) . . . . ?
O13 V4 O24 V1 42.9(6) . . . . ?
V3 V4 O24 V1 176.8(4) . . . . ?
O22 V4 O24 Na1 36.2(4) . . . . ?
O21 V4 O24 Na1 -44.2(4) . . . . ?
O16 V4 O24 Na1 131.1(4) . . . . ?
O13 V4 O24 Na1 -138.9(4) . . . . ?
V3 V4 O24 Na1 -5.0(4) . . . . ?
V1 V4 O24 Na1 178.2(7) . . . . ?
O19 V1 O24 V4 137.7(5) 3_666 . . . ?
O20 V1 O24 V4 -142.9(5) 3_666 . . . ?
O17 V1 O24 V4 42.6(6) . . . . ?
O14 V1 O24 V4 -47.1(5) . . . . ?
V2 V1 O24 V4 177.9(4) 3_666 . . . ?
O19 V1 O24 Na1 -40.5(4) 3_666 . . . ?
O20 V1 O24 Na1 38.9(4) 3_666 . . . ?
O17 V1 O24 Na1 -135.6(4) . . . . ?
O14 V1 O24 Na1 134.7(3) . . . . ?
V2 V1 O24 Na1 -0.3(4) 3_666 . . . ?
V4 V1 O24 Na1 -178.2(7) . . . . ?
V2 O2 C1 O1 11(3) . . . . ?
V2 O2 C1 C2 -171.0(12) . . . . ?
V1 O1 C1 O2 -10(3) 3_666 . . . ?
V1 O1 C1 C2 171.5(11) 3_666 . . . ?
O2 C1 C2 O3 -176.2(17) . . . . ?
O1 C1 C2 O3 2(2) . . . . ?
O2 C1 C2 C9 -47(3) . . . . ?
O1 C1 C2 C9 131.7(18) . . . . ?
O2 C1 C2 C3 76(2) . . . . ?
O1 C1 C2 C3 -105.8(18) . . . . ?
O3 C2 C3 C4 168.2(18) . . . . ?
C9 C2 C3 C4 44(3) . . . . ?
C1 C2 C3 C4 -77(2) . . . . ?
O3 C2 C3 C8 -20(3) . . . . ?
C9 C2 C3 C8 -144(2) . . . . ?
C1 C2 C3 C8 94(2) . . . . ?
C8 C3 C4 C5 6(3) . . . . ?
C2 C3 C4 C5 179(2) . . . . ?
C3 C4 C5 C6 -6(4) . . . . ?
C4 C5 C6 C7 -1(4) . . . . ?
C5 C6 C7 C8 5(4) . . . . ?
C4 C3 C8 C7 -1(3) . . . . ?
C2 C3 C8 C7 -173(2) . . . . ?
C6 C7 C8 C3 -4(4) . . . . ?
O3 C2 C9 C14 -73(3) . . . . ?
C3 C2 C9 C14 44(3) . . . . ?
C1 C2 C9 C14 159.9(19) . . . . ?
O3 C2 C9 C10 88(2) . . . . ?
C3 C2 C9 C10 -155.7(18) . . . . ?
C1 C2 C9 C10 -40(3) . . . . ?
C14 C9 C10 C11 -11(3) . . . . ?
C2 C9 C10 C11 -172(2) . . . . ?
C9 C10 C11 C12 7(4) . . . . ?
C10 C11 C12 C13 0(4) . . . . ?
C11 C12 C13 C14 -2(4) . . . . ?
C10 C9 C14 C13 9(3) . . . . ?
C2 C9 C14 C13 171(2) . . . . ?
C12 C13 C14 C9 -3(4) . . . . ?
V2 O4 C15 O5 -5(2) . . . . ?
V2 O4 C15 C16 179.9(10) . . . . ?
V3 O5 C15 O4 -7(2) . . . . ?
V3 O5 C15 C16 168.2(10) . . . . ?
O4 C15 C16 O6 -26.0(19) . . . . ?
O5 C15 C16 O6 158.8(13) . . . . ?
O4 C15 C16 C23 89.4(18) . . . . ?
O5 C15 C16 C23 -85.9(18) . . . . ?
O4 C15 C16 C17 -140.9(14) . . . . ?
O5 C15 C16 C17 43.9(19) . . . . ?
O6 C16 C17 C22 -24(2) . . . . ?
C15 C16 C17 C22 91(2) . . . . ?
C23 C16 C17 C22 -142.0(19) . . . . ?
O6 C16 C17 C18 157.2(18) . . . . ?
C15 C16 C17 C18 -88(2) . . . . ?
C23 C16 C17 C18 39(2) . . . . ?
C22 C17 C18 C19 1(3) . . . . ?
C16 C17 C18 C19 179(2) . . . . ?
C17 C18 C19 C20 2(4) . . . . ?
C18 C19 C20 C21 -3(4) . . . . ?
C19 C20 C21 C22 0(4) . . . . ?
C18 C17 C22 C21 -3(3) . . . . ?
C16 C17 C22 C21 177.8(19) . . . . ?
C20 C21 C22 C17 3(4) . . . . ?
O6 C16 C23 C24 138.5(13) . . . . ?
C15 C16 C23 C24 23(2) . . . . ?
C17 C16 C23 C24 -103.6(16) . . . . ?
O6 C16 C23 C28 -40.3(18) . . . . ?
C15 C16 C23 C28 -155.6(14) . . . . ?
C17 C16 C23 C28 77.5(19) . . . . ?
C28 C23 C24 C25 0.0(6) . . . . ?
C16 C23 C24 C25 -178.9(17) . . . . ?
C23 C24 C25 C26 0.3(6) . . . . ?
C24 C25 C26 C27 -1.0(15) . . . . ?
C25 C26 C27 C28 1.3(19) . . . . ?
C24 C23 C28 C27 0.3(13) . . . . ?
C16 C23 C28 C27 179.2(17) . . . . ?
C26 C27 C28 C23 -0.9(17) . . . . ?
V2 O7 C29 O8 -7(2) . . . . ?
V2 O7 C29 C30 170.1(9) . . . . ?
V3 O8 C29 O7 -8(2) . . . . ?
V3 O8 C29 C30 175.0(9) . . . . ?
O7 C29 C30 O9 172.5(13) . . . . ?
O8 C29 C30 O9 -10.0(18) . . . . ?
O7 C29 C30 C37 -63.2(18) . . . . ?
O8 C29 C30 C37 114.3(15) . . . . ?
O7 C29 C30 C31 56.4(15) . . . . ?
O8 C29 C30 C31 -126.1(13) . . . . ?
O9 C30 C31 C36 -27.3(18) . . . . ?
C29 C30 C31 C36 90.2(16) . . . . ?
C37 C30 C31 C36 -148.1(14) . . . . ?
O9 C30 C31 C32 154.9(14) . . . . ?
C29 C30 C31 C32 -87.6(17) . . . . ?
C37 C30 C31 C32 34.2(18) . . . . ?
C36 C31 C32 C33 4(3) . . . . ?
C30 C31 C32 C33 -178.0(15) . . . . ?
C31 C32 C33 C34 0(3) . . . . ?
C32 C33 C34 C35 -2(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C32 C31 C36 C35 -6(3) . . . . ?
C30 C31 C36 C35 176.3(16) . . . . ?
C34 C35 C36 C31 4(3) . . . . ?
O9 C30 C37 C38 -30(2) . . . . ?
C29 C30 C37 C38 -153.6(16) . . . . ?
C31 C30 C37 C38 87.9(18) . . . . ?
O9 C30 C37 C42 152.9(16) . . . . ?
C29 C30 C37 C42 30(2) . . . . ?
C31 C30 C37 C42 -88.9(18) . . . . ?
C42 C37 C38 C39 2(3) . . . . ?
C30 C37 C38 C39 -175.0(18) . . . . ?
C37 C38 C39 C40 -5(3) . . . . ?
C38 C39 C40 C41 5(4) . . . . ?
C39 C40 C41 C42 -2(4) . . . . ?
C38 C37 C42 C41 1(3) . . . . ?
C30 C37 C42 C41 177.6(17) . . . . ?
C40 C41 C42 C37 -1(3) . . . . ?
V4 O11 C43 O10 3(3) . . . . ?
V4 O11 C43 C44 -177.1(14) . . . . ?
V3 O10 C43 O11 0(3) . . . . ?
V3 O10 C43 C44 179.7(13) . . . . ?
O11 C43 C44 O12 179(2) . . . . ?
O10 C43 C44 O12 -1(3) . . . . ?
O11 C43 C44 C45 -60(3) . . . . ?
O10 C43 C44 C45 120(2) . . . . ?
O11 C43 C44 C51 68(2) . . . . ?
O10 C43 C44 C51 -112(2) . . . . ?
O12 C44 C45 C46 101(4) . . . . ?
C43 C44 C45 C46 -23(5) . . . . ?
C51 C44 C45 C46 -146(3) . . . . ?
O12 C44 C45 C50 -63(4) . . . . ?
C43 C44 C45 C50 174(3) . . . . ?
C51 C44 C45 C50 50(4) . . . . ?
C50 C45 C46 C47 -7(6) . . . . ?
C44 C45 C46 C47 -173(3) . . . . ?
C45 C46 C47 C48 -1(6) . . . . ?
C46 C47 C48 C49 6(6) . . . . ?
C47 C48 C49 C50 -1(6) . . . . ?
C46 C45 C50 C49 13(5) . . . . ?
C44 C45 C50 C49 179(3) . . . . ?
C48 C49 C50 C45 -10(6) . . . . ?
O12 C44 C51 C52 158(2) . . . . ?
C45 C44 C51 C52 42(3) . . . . ?
C43 C44 C51 C52 -84(3) . . . . ?
O12 C44 C51 C56 -18(3) . . . . ?
C45 C44 C51 C56 -134(2) . . . . ?
C43 C44 C51 C56 100(3) . . . . ?
C56 C51 C52 C53 -14(4) . . . . ?
C44 C51 C52 C53 171(2) . . . . ?
C51 C52 C53 C54 10(5) . . . . ?
C52 C53 C54 C55 -1(6) . . . . ?
C53 C54 C55 C56 -8(6) . . . . ?
C52 C51 C56 C55 7(5) . . . . ?
C44 C51 C56 C55 -178(2) . . . . ?
C54 C55 C56 C51 5(5) . . . . ?
V4 O13 C57 O14 5(3) . . . . ?
V4 O13 C57 C58X 171(2) . . . . ?
V4 O13 C57 C58 -158.0(17) . . . . ?
V1 O14 C57 O13 -13(3) . . . . ?
V1 O14 C57 C58X 178.9(18) . . . . ?
V1 O14 C57 C58 148.8(17) . . . . ?
O13 C57 C58 O15 20(3) . . . . ?
O14 C57 C58 O15 -146(2) . . . . ?
O13 C57 C58 C59 145(2) . . . . ?
O14 C57 C58 C59 -21(4) . . . . ?
O13 C57 C58 C65 -91(2) . . . . ?
O14 C57 C58 C65 103(2) . . . . ?
O15 C58 C59 C60 49(4) . . . . ?
C65 C58 C59 C60 163(2) . . . . ?
C57 C58 C59 C60 -78(3) . . . . ?
O15 C58 C59 C64 -136(3) . . . . ?
C65 C58 C59 C64 -21(4) . . . . ?
C57 C58 C59 C64 98(3) . . . . ?
C64 C59 C60 C61 0.0(6) . . . . ?
C58 C59 C60 C61 176(3) . . . . ?
C59 C60 C61 C62 0.3(6) . . . . ?
C60 C61 C62 C63 -0.9(14) . . . . ?
C61 C62 C63 C64 1.2(19) . . . . ?
C60 C59 C64 C63 0.3(13) . . . . ?
C58 C59 C64 C63 -176(3) . . . . ?
C62 C63 C64 C59 -0.9(18) . . . . ?
O15 C58 C65 C66 32(3) . . . . ?
C59 C58 C65 C66 -86(3) . . . . ?
C57 C58 C65 C66 149.5(18) . . . . ?
O15 C58 C65 C70 -154(2) . . . . ?
C59 C58 C65 C70 88(3) . . . . ?
C57 C58 C65 C70 -36(3) . . . . ?
C70 C65 C66 C67 0.3(6) . . . . ?
C58 C65 C66 C67 175(3) . . . . ?
C65 C66 C67 C68 0.0(6) . . . . ?
C66 C67 C68 C69 0.2(14) . . . . ?
C67 C68 C69 C70 -0.6(18) . . . . ?
C66 C65 C70 C69 -0.7(13) . . . . ?
C58 C65 C70 C69 -175(3) . . . . ?
C68 C69 C70 C65 0.9(18) . . . . ?
O13 C57 C58X C59X 67(4) . . . . ?
O14 C57 C58X C59X -124(3) . . . . ?
O13 C57 C58X O15X -162(2) . . . . ?
O14 C57 C58X O15X 8(4) . . . . ?
O13 C57 C58X C65X -51(4) . . . . ?
O14 C57 C58X C65X 119(3) . . . . ?
O15X C58X C59X C60X 44(5) . . . . ?
C57 C58X C59X C60X 174(2) . . . . ?
C65X C58X C59X C60X -68(3) . . . . ?
O15X C58X C59X C64X -126(3) . . . . ?
C57 C58X C59X C64X 4(4) . . . . ?
C65X C58X C59X C64X 122(3) . . . . ?
C58X C59X C60X C61X -170(4) . . . . ?
C64X C59X C60X C61X -0.1(6) . . . . ?
C59X C60X C61X C62X 0.2(6) . . . . ?
C60X C61X C62X C63X -0.6(14) . . . . ?
C61X C62X C63X C64X 0.8(19) . . . . ?
C58X C59X C64X C63X 171(3) . . . . ?
C60X C59X C64X C63X 0.2(13) . . . . ?
C62X C63X C64X C59X -0.6(18) . . . . ?
C59X C58X C65X C66X -41(4) . . . . ?
O15X C58X C65X C66X -165(2) . . . . ?
C57 C58X C65X C66X 75(3) . . . . ?
C59X C58X C65X C70X 139(3) . . . . ?
O15X C58X C65X C70X 16(4) . . . . ?
C57 C58X C65X C70X -104(3) . . . . ?
C70X C65X C66X C67X -0.1(6) . . . . ?
C58X C65X C66X C67X -179(3) . . . . ?
C65X C66X C67X C68X -0.1(6) . . . . ?
C66X C67X C68X C69X 0.1(14) . . . . ?
C67X C68X C69X C70X 0.0(19) . . . . ?
C66X C65X C70X C69X 0.2(13) . . . . ?
C58X C65X C70X C69X 180(3) . . . . ?
C68X C69X C70X C65X -0.2(18) . . . . ?
V1 O17 C71 O16 -2(3) . . . . ?
V1 O17 C71 C72 176.8(11) . . . . ?
V4 O16 C71 O17 -7(2) . . . . ?
V4 O16 C71 C72 174.7(10) . . . . ?
O17 C71 C72 C79 109.9(19) . . . . ?
O16 C71 C72 C79 -72(2) . . . . ?
O17 C71 C72 C73 -114.3(18) . . . . ?
O16 C71 C72 C73 64(2) . . . . ?
O17 C71 C72 O18 -4(2) . . . . ?
O16 C71 C72 O18 174.0(14) . . . . ?
C79 C72 C73 C74 53(2) . . . . ?
O18 C72 C73 C74 168.8(16) . . . . ?
C71 C72 C73 C74 -79(2) . . . . ?
C79 C72 C73 C78 -129(2) . . . . ?
O18 C72 C73 C78 -14(2) . . . . ?
C71 C72 C73 C78 99(2) . . . . ?
C78 C73 C74 C75 2(3) . . . . ?
C72 C73 C74 C75 180(2) . . . . ?
C73 C74 C75 C76 -1(4) . . . . ?
C74 C75 C76 C77 -1(4) . . . . ?
C75 C76 C77 C78 2(4) . . . . ?
C76 C77 C78 C73 0(3) . . . . ?
C74 C73 C78 C77 -1(3) . . . . ?
C72 C73 C78 C77 -179.0(19) . . . . ?
C73 C72 C79 C84 84(2) . . . . ?
O18 C72 C79 C84 -30.1(19) . . . . ?
C71 C72 C79 C84 -144.6(16) . . . . ?
C73 C72 C79 C80 -88.2(19) . . . . ?
O18 C72 C79 C80 157.8(13) . . . . ?
C71 C72 C79 C80 43(2) . . . . ?
C84 C79 C80 C81 0.6(6) . . . . ?
C72 C79 C80 C81 173.3(18) . . . . ?
C79 C80 C81 C82 0.1(6) . . . . ?
C80 C81 C82 C83 0.0(12) . . . . ?
C81 C82 C83 C84 -0.9(17) . . . . ?
C82 C83 C84 C79 2(2) . . . . ?
C80 C79 C84 C83 -1.7(15) . . . . ?
C72 C79 C84 C83 -174(2) . . . . ?
V1 O19 C85 C86X -135(4) 3_666 . . . ?
V2 O19 C85 C86X 63(4) . . . . ?
V1 O19 C85 C86 76(2) 3_666 . . . ?
V2 O19 C85 C86 -86.3(19) . . . . ?
O19 C85 C86 C87 174.6(18) . . . . ?
O19 C85 C86X C87X 175(4) . . . . ?
V2 O20 C88 C89 -101(3) . . . . ?
V1 O20 C88 C89 124(2) 3_666 . . . ?
O20 C88 C89 C90 -169(2) . . . . ?
V2 O20 C88X C89X 110(3) . . . . ?
V1 O20 C88X C89X -95(4) 3_666 . . . ?
O20 C88X C89X C90X -174(4) . . . . ?
V3 O21 C91 C92X -119(3) . . . . ?
V4 O21 C91 C92X 90(3) . . . . ?
V3 O21 C91 C92 83(3) . . . . ?
V4 O21 C91 C92 -67(3) . . . . ?
O21 C91 C92 C93 157(4) . . . . ?
O21 C91 C92X C93X 63(4) . . . . ?
V4 O22 C94 C95 -120(2) . . . . ?
V3 O22 C94 C95 100(3) . . . . ?
O22 C94 C95 C96 168(3) . . . . ?
V4 O22 C94X C95X 86(7) . . . . ?
V3 O22 C94X C95X -98(5) . . . . ?
O22 C94X C95X C96X -172(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C85 H85C O17 0.99 2.61 3.22(2) 120.1 3_666 yes
C86X H86D O4 0.99 2.64 3.34(6) 128.2 . yes
C88 H88A O14 0.99 2.49 3.13(4) 122.2 3_666 yes
C88 H88B O7 0.99 2.68 3.15(4) 109.7 . yes
C89X H89D O14 0.99 2.69 3.43(5) 132.3 3_666 yes
C91 H91C O5 0.99 2.37 3.09(2) 128.5 . yes
C91 H91D O13 0.99 2.60 3.14(2) 114.7 . yes
C94 H94A O16 0.99 2.47 3.12(3) 122.8 . yes
C94 H94B O8 0.99 2.60 3.16(3) 115.8 . yes

_refine_diff_density_max         1.126
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.120



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2320776'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-02-27 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         'C192 H188 Na0.45 O48 V8, 6.38(C2 H3 N)'
_chemical_formula_sum            'C204.77 H207.15 N6.38 Na0.45 O48 V8'
_chemical_formula_weight         3943.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   21.4100(2)
_cell_length_b                   19.24118(15)
_cell_length_c                   25.4130(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.1170(12)
_cell_angle_gamma                90
_cell_volume                     9765.95(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    68244
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      69.85

_exptl_crystal_description       trapezoid
_exptl_crystal_colour            'dark orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_F_000             4107
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.743
_shelx_estimated_absorpt_T_min   0.400
_shelx_estimated_absorpt_T_max   0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.174
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019). 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            171151
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.323
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_full        67.071
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17412
_reflns_number_gt                14474
_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       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Squeezed solvent included in the formula,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)+(0.1427P)²+9.3579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         17412
_refine_ls_number_parameters     1464
_refine_ls_number_restraints     1819
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.2190
_refine_ls_wR_factor_gt          0.2077
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.028
_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
V1 V 1.02675(3) -0.18885(3) 0.09075(3) 0.04045(17) Uani 1 1 d . . . . .
V2 V 0.91236(3) -0.07746(3) 0.10542(3) 0.04084(17) Uani 1 1 d . . . . .
V3 V 0.84924(3) 0.05957(3) 0.05844(2) 0.03742(16) Uani 1 1 d . . . . .
V4 V 0.87957(3) 0.17860(3) -0.02772(3) 0.04226(17) Uani 1 1 d . . . . .
O1 O 1.04160(13) -0.18194(14) 0.17463(11) 0.0488(6) Uani 1 1 d . . . . .
O2 O 0.97084(13) -0.10176(15) 0.18513(10) 0.0487(6) Uani 1 1 d . . . . .
C1 C 1.01673(19) -0.1455(2) 0.20338(16) 0.0479(9) Uani 1 1 d . . . . .
C2 C 1.0446(2) -0.1591(3) 0.26754(17) 0.0592(11) Uani 1 1 d . . . . .
O3 O 1.10877(17) -0.1897(2) 0.28228(13) 0.0754(10) Uani 1 1 d . . . . .
H3 H 1.123815 -0.182542 0.256460 0.113 Uiso 1 1 calc R U . . .
C3 C 0.9972(3) -0.2090(3) 0.2812(2) 0.0702(13) Uani 1 1 d . . . . .
C4 C 1.0224(4) -0.2529(4) 0.3276(3) 0.099(2) Uani 1 1 d . . . . .
H4 H 1.068558 -0.250583 0.350518 0.118 Uiso 1 1 calc R U . . .
C5 C 0.9815(5) -0.3000(4) 0.3410(3) 0.115(3) Uani 1 1 d . . . . .
H5 H 0.999808 -0.329208 0.373000 0.139 Uiso 1 1 calc R U . . .
C6 C 0.9138(5) -0.3049(4) 0.3079(4) 0.116(3) Uani 1 1 d . . . . .
H6 H 0.885821 -0.336831 0.317481 0.139 Uiso 1 1 calc R U . . .
C7 C 0.8878(4) -0.2632(4) 0.2613(3) 0.107(2) Uani 1 1 d . . . . .
H7 H 0.841893 -0.267138 0.238137 0.128 Uiso 1 1 calc R U . . .
C8 C 0.9277(3) -0.2158(3) 0.2478(2) 0.0821(16) Uani 1 1 d . . . . .
H8 H 0.908628 -0.186903 0.215692 0.099 Uiso 1 1 calc R U . . .
C9 C 1.0534(3) -0.0899(3) 0.29986(18) 0.0693(13) Uani 1 1 d . . . . .
C10 C 1.1145(4) -0.0559(4) 0.3176(3) 0.098(2) Uani 1 1 d . . . . .
H10 H 1.150852 -0.075397 0.309595 0.118 Uiso 1 1 calc R U . . .
C11 C 1.1232(5) 0.0059(5) 0.3469(4) 0.127(3) Uani 1 1 d . . . . .
H11 H 1.165539 0.028437 0.359785 0.152 Uiso 1 1 calc R U . . .
C12 C 1.0702(6) 0.0344(5) 0.3571(4) 0.140(4) Uani 1 1 d . . . . .
H12 H 1.076267 0.076544 0.377761 0.168 Uiso 1 1 calc R U . . .
C13 C 1.0081(5) 0.0030(4) 0.3380(3) 0.126(3) Uani 1 1 d . . . . .
H13 H 0.971215 0.024032 0.344179 0.151 Uiso 1 1 calc R U . . .
C14 C 1.0005(4) -0.0600(4) 0.3094(3) 0.0945(19) Uani 1 1 d . . . . .
H14 H 0.958158 -0.082518 0.296394 0.113 Uiso 1 1 calc R U . . .
O4 O 0.94082(13) -0.24425(13) 0.07348(11) 0.0464(6) Uani 1 1 d . . . . .
O5 O 0.87104(13) -0.17381(13) 0.09617(11) 0.0465(6) Uani 1 1 d . . . . .
C15 C 0.88749(19) -0.23191(19) 0.08206(15) 0.0435(8) Uani 1 1 d . . . . .
C16 C 0.8374(2) -0.2914(2) 0.07546(19) 0.0515(9) Uani 1 1 d . . . . .
O6 O 0.77685(16) -0.26335(17) 0.07711(18) 0.0722(9) Uani 1 1 d . . . . .
H6A H 0.785596 -0.230914 0.100789 0.108 Uiso 1 1 calc R U . . .
C17 C 0.8661(2) -0.3449(2) 0.12308(18) 0.0545(10) Uani 1 1 d . . . . .
C18 C 0.9334(2) -0.3615(2) 0.14710(19) 0.0609(11) Uani 1 1 d . . . . .
H18 H 0.964937 -0.337338 0.135526 0.073 Uiso 1 1 calc R U . . .
C19 C 0.9552(3) -0.4129(3) 0.1879(2) 0.0719(13) Uani 1 1 d . . . . .
H19 H 1.001559 -0.423654 0.203841 0.086 Uiso 1 1 calc R U . . .
C20 C 0.9101(3) -0.4488(3) 0.2056(3) 0.0907(18) Uani 1 1 d . . . . .
H20 H 0.925333 -0.483648 0.233809 0.109 Uiso 1 1 calc R U . . .
C21 C 0.8425(3) -0.4330(4) 0.1814(3) 0.096(2) Uani 1 1 d . . . . .
H21 H 0.811135 -0.457645 0.192879 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8205(3) -0.3817(3) 0.1407(2) 0.0774(15) Uani 1 1 d . . . . .
H22 H 0.774053 -0.371340 0.124595 0.093 Uiso 1 1 calc R U . . .
C23 C 0.82134(19) -0.3251(2) 0.01732(18) 0.0510(9) Uani 1 1 d . . . . .
C24 C 0.8573(2) -0.3792(3) 0.00821(19) 0.0645(12) Uani 1 1 d . . . . .
H24 H 0.894482 -0.396378 0.038817 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8413(3) -0.4096(3) -0.0441(2) 0.0796(15) Uani 1 1 d . . . . .
H25 H 0.867375 -0.447097 -0.049323 0.096 Uiso 1 1 calc R U . . .
C26 C 0.7872(3) -0.3852(3) -0.0888(2) 0.0856(17) Uani 1 1 d . . . . .
H26 H 0.775575 -0.406502 -0.124824 0.103 Uiso 1 1 calc R U . . .
C27 C 0.7505(3) -0.3307(3) -0.0815(3) 0.0890(18) Uani 1 1 d . . . . .
H27 H 0.713571 -0.313741 -0.112438 0.107 Uiso 1 1 calc R U . . .
C28 C 0.7675(3) -0.2998(3) -0.0282(2) 0.0768(15) Uani 1 1 d . . . . .
H28 H 0.742284 -0.261508 -0.023112 0.092 Uiso 1 1 calc R U . . .
O7 O 0.84112(13) -0.06559(14) 0.14460(11) 0.0477(6) Uani 1 1 d . U . . .
O8 O 0.79330(13) 0.03570(14) 0.10800(11) 0.0460(6) Uani 1 1 d . U . . .
C29 C 0.80070(19) -0.0166(2) 0.13932(16) 0.0477(8) Uani 1 1 d . U . . .
C30 C 0.7569(8) -0.0290(5) 0.1749(5) 0.0544(15) Uani 0.565(8) 1 d D U P A 1
O9 O 0.7676(6) -0.0991(4) 0.1970(4) 0.074(2) Uani 0.565(8) 1 d D U P A 1
H9 H 0.791204 -0.120972 0.182338 0.112 Uiso 0.565(8) 1 calc R U P A 1
C31 C 0.6821(2) -0.0215(3) 0.13941(19) 0.0624(10) Uani 1 1 d . U . . .
C32 C 0.6584(2) -0.0450(3) 0.0843(2) 0.0647(11) Uani 1 1 d . U . . .
H32 H 0.689430 -0.056593 0.066802 0.078 Uiso 1 1 calc R U . . .
C33 C 0.5908(3) -0.0521(3) 0.0542(2) 0.0713(12) Uani 1 1 d . U . . .
H33 H 0.576039 -0.068956 0.016553 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5451(3) -0.0353(3) 0.0780(2) 0.0805(14) Uani 1 1 d . U . . .
H34 H 0.498569 -0.041416 0.057642 0.097 Uiso 1 1 calc R U . . .
C35 C 0.5675(3) -0.0091(4) 0.1322(3) 0.101(2) Uani 1 1 d . U . . .
H35 H 0.536110 0.004612 0.148782 0.121 Uiso 1 1 calc R U . . .
C36 C 0.6349(3) -0.0028(4) 0.1622(3) 0.0920(18) Uani 1 1 d . U . . .
H36 H 0.649464 0.014981 0.199565 0.110 Uiso 1 1 calc R U . . .
C37 C 0.7796(5) 0.0253(5) 0.2213(4) 0.0610(18) Uani 0.565(8) 1 d D U P A 1
C38 C 0.7620(6) 0.0933(6) 0.2099(5) 0.070(2) Uani 0.565(8) 1 d D U P A 1
H38 H 0.735427 0.106466 0.172488 0.084 Uiso 0.565(8) 1 calc R U P A 1
C39 C 0.7822(5) 0.1446(6) 0.2523(5) 0.082(2) Uani 0.565(8) 1 d D U P A 1
H39 H 0.771649 0.192182 0.243503 0.099 Uiso 0.565(8) 1 calc R U P A 1
C40 C 0.8180(12) 0.1237(8) 0.3074(6) 0.091(3) Uani 0.565(8) 1 d D U P A 1
H40 H 0.827871 0.156660 0.337132 0.110 Uiso 0.565(8) 1 calc R U P A 1
C41 C 0.8400(6) 0.0538(7) 0.3199(4) 0.095(3) Uani 0.565(8) 1 d D U P A 1
H41 H 0.867732 0.040305 0.356967 0.114 Uiso 0.565(8) 1 calc R U P A 1
C42 C 0.8194(5) 0.0057(7) 0.2759(4) 0.078(2) Uani 0.565(8) 1 d D U P A 1
H42 H 0.832742 -0.041434 0.283332 0.094 Uiso 0.565(8) 1 calc R U P A 1
C30X C 0.7556(11) -0.0105(7) 0.1767(6) 0.0597(18) Uani 0.435(8) 1 d D U P A 2
O9X O 0.7742(7) -0.0700(6) 0.2134(5) 0.066(2) Uani 0.435(8) 1 d D U P A 2
H9X H 0.806850 -0.059713 0.242657 0.099 Uiso 0.435(8) 1 calc R U P A 2
C37X C 0.7696(9) 0.0553(8) 0.2119(5) 0.071(2) Uani 0.435(8) 1 d D U P A 2
C38X C 0.7442(9) 0.1187(7) 0.1879(6) 0.078(3) Uani 0.435(8) 1 d D U P A 2
H38X H 0.718237 0.120787 0.148764 0.093 Uiso 0.435(8) 1 calc R U P A 2
C39X C 0.7560(8) 0.1811(8) 0.2206(6) 0.092(3) Uani 0.435(8) 1 d D U P A 2
H39X H 0.737654 0.224266 0.204005 0.110 Uiso 0.435(8) 1 calc R U P A 2
C40X C 0.7965(8) 0.1761(8) 0.2789(5) 0.097(3) Uani 0.435(8) 1 d D U P A 2
H40X H 0.804005 0.216119 0.302247 0.116 Uiso 0.435(8) 1 calc R U P A 2
C41X C 0.8256(17) 0.1116(10) 0.3025(8) 0.092(4) Uani 0.435(8) 1 d D U P A 2
H41X H 0.855478 0.108787 0.340558 0.110 Uiso 0.435(8) 1 calc R U P A 2
C42X C 0.8096(7) 0.0528(8) 0.2686(5) 0.078(3) Uani 0.435(8) 1 d D U P A 2
H42X H 0.826779 0.009139 0.284921 0.094 Uiso 0.435(8) 1 calc R U P A 2
O10 O 0.75818(12) 0.08375(14) -0.00019(11) 0.0462(6) Uani 1 1 d . . . . .
O11 O 0.77937(13) 0.16570(15) -0.05326(11) 0.0520(7) Uani 1 1 d . . . . .
C43 C 0.74105(18) 0.1278(2) -0.03894(16) 0.0436(8) Uani 1 1 d . . . . .
C44 C 0.66553(19) 0.1367(2) -0.07434(18) 0.0567(10) Uani 1 1 d . . . . .
O12 O 0.65837(17) 0.18776(19) -0.11649(14) 0.0713(9) Uani 1 1 d . . . . .
H12A H 0.671300 0.226431 -0.101085 0.107 Uiso 1 1 calc R U . . .
C45 C 0.6251(2) 0.1576(3) -0.03787(19) 0.0671(13) Uani 1 1 d . . . . .
C46 C 0.5704(3) 0.1995(5) -0.0607(3) 0.113(3) Uani 1 1 d . . . . .
H46 H 0.561003 0.217872 -0.097464 0.136 Uiso 1 1 calc R U . . .
C47 C 0.5288(4) 0.2157(6) -0.0324(3) 0.140(4) Uani 1 1 d . . . . .
H47 H 0.490503 0.243747 -0.050296 0.168 Uiso 1 1 calc R U . . .
C48 C 0.5418(3) 0.1918(5) 0.0219(3) 0.122(3) Uani 1 1 d . . . . .
H48 H 0.514520 0.205773 0.042399 0.147 Uiso 1 1 calc R U . . .
C49 C 0.5949(3) 0.1474(4) 0.0457(3) 0.0903(19) Uani 1 1 d . . . . .
H49 H 0.603099 0.128151 0.082036 0.108 Uiso 1 1 calc R U . . .
C50 C 0.6368(2) 0.1306(3) 0.0159(2) 0.0717(14) Uani 1 1 d . . . . .
H50 H 0.673793 0.100317 0.032549 0.086 Uiso 1 1 calc R U . . .
C51 C 0.6395(2) 0.0686(3) -0.10571(18) 0.0596(11) Uani 1 1 d . . . . .
C52 C 0.6304(3) 0.0611(3) -0.1619(2) 0.0789(15) Uani 1 1 d . . . . .
H52 H 0.639114 0.099070 -0.182137 0.095 Uiso 1 1 calc R U . . .
C53 C 0.6083(3) -0.0021(4) -0.1892(2) 0.0905(18) Uani 1 1 d . . . . .
H53 H 0.602829 -0.006650 -0.227876 0.109 Uiso 1 1 calc R U . . .
C54 C 0.5946(3) -0.0565(4) -0.1623(3) 0.0890(18) Uani 1 1 d . . . . .
H54 H 0.577636 -0.098397 -0.182034 0.107 Uiso 1 1 calc R U . . .
C55 C 0.6054(2) -0.0511(3) -0.1052(2) 0.0753(14) Uani 1 1 d . . . . .
H55 H 0.597606 -0.090110 -0.085504 0.090 Uiso 1 1 calc R U . . .
C56 C 0.6271(2) 0.0099(3) -0.0774(2) 0.0657(12) Uani 1 1 d . . . . .
H56 H 0.634100 0.013077 -0.038362 0.079 Uiso 1 1 calc R U . . .
O13 O 0.85552(15) 0.15362(14) 0.09697(11) 0.0512(6) Uani 1 1 d . U . . .
O14 O 0.87974(14) 0.23018(13) 0.04175(11) 0.0498(6) Uani 1 1 d . U . . .
C57 C 0.8685(2) 0.2136(2) 0.08438(16) 0.0490(8) Uani 1 1 d D U . . .
C58 C 0.8814(3) 0.2727(3) 0.1282(2) 0.0476(10) Uani 0.693(3) 1 d D U P B 1
O15 O 0.9044(2) 0.3323(2) 0.10672(19) 0.0583(10) Uani 0.693(3) 1 d D U P B 1
H15 H 0.887541 0.332273 0.071318 0.070 Uiso 0.693(3) 1 calc R U P B 1
C59 C 0.8156(3) 0.2914(3) 0.1351(3) 0.0537(12) Uani 0.693(3) 1 d D U P B 1
C60 C 0.8158(4) 0.3490(4) 0.1674(4) 0.078(2) Uani 0.693(3) 1 d D U P B 1
H60 H 0.856168 0.374536 0.184061 0.093 Uiso 0.693(3) 1 calc R U P B 1
C61 C 0.7584(4) 0.3707(4) 0.1761(4) 0.086(2) Uani 0.693(3) 1 d D U P B 1
H61 H 0.759858 0.410275 0.198889 0.104 Uiso 0.693(3) 1 calc R U P B 1
C62 C 0.7012(4) 0.3359(5) 0.1525(5) 0.117(3) Uani 0.693(3) 1 d D U P B 1
H62 H 0.661333 0.351077 0.157316 0.141 Uiso 0.693(3) 1 calc R U P B 1
C63 C 0.7010(5) 0.2795(6) 0.1222(7) 0.147(4) Uani 0.693(3) 1 d D U P B 1
H63 H 0.662249 0.250906 0.110736 0.176 Uiso 0.693(3) 1 calc R U P B 1
C64 C 0.7549(4) 0.2597(6) 0.1061(6) 0.112(4) Uani 0.693(3) 1 d D U P B 1
H64 H 0.749910 0.226589 0.077072 0.135 Uiso 0.693(3) 1 calc R U P B 1
C65 C 0.9334(3) 0.2539(3) 0.1848(2) 0.0517(12) Uani 0.693(3) 1 d D U P B 1
C66 C 0.9205(3) 0.2060(3) 0.2199(2) 0.0550(13) Uani 0.693(3) 1 d D U P B 1
H66 H 0.878116 0.183727 0.208496 0.066 Uiso 0.693(3) 1 calc R U P B 1
C67 C 0.9693(3) 0.1901(4) 0.2721(3) 0.0718(17) Uani 0.693(3) 1 d D U P B 1
H67 H 0.959950 0.156903 0.295890 0.086 Uiso 0.693(3) 1 calc R U P B 1
C68 C 1.0296(4) 0.2213(5) 0.2890(3) 0.085(2) Uani 0.693(3) 1 d D U P B 1
H68 H 1.062535 0.210103 0.324611 0.102 Uiso 0.693(3) 1 calc R U P B 1
C69 C 1.0432(4) 0.2677(5) 0.2560(4) 0.096(2) Uani 0.693(3) 1 d D U P B 1
H69 H 1.085328 0.290553 0.269264 0.115 Uiso 0.693(3) 1 calc R U P B 1
C70 C 0.9973(4) 0.2842(4) 0.2020(4) 0.078(2) Uani 0.693(3) 1 d D U P B 1
H70 H 1.009243 0.314919 0.177926 0.094 Uiso 0.693(3) 1 calc R U P B 1
C58X C 0.8332(7) 0.2723(7) 0.1125(6) 0.068(2) Uani 0.307(3) 1 d D U P B 2
O15X O 0.7783(6) 0.2474(8) 0.1295(6) 0.069(3) Uani 0.307(3) 1 d D U P B 2
H15X H 0.767954 0.206693 0.117541 0.083 Uiso 0.307(3) 1 calc R U P B 2
C59X C 0.8074(8) 0.3355(7) 0.0738(6) 0.089(3) Uani 0.307(3) 1 d D U P B 2
C60X C 0.7496(9) 0.3270(9) 0.0260(7) 0.116(6) Uani 0.307(3) 1 d D U P B 2
H60X H 0.727889 0.283138 0.017580 0.139 Uiso 0.307(3) 1 calc R U P B 2
C61X C 0.7238(10) 0.3850(9) -0.0098(8) 0.105(5) Uani 0.307(3) 1 d D U P B 2
H61X H 0.685440 0.380165 -0.043248 0.126 Uiso 0.307(3) 1 calc R U P B 2
C62X C 0.7539(9) 0.4457(9) 0.0041(8) 0.098(5) Uani 0.307(3) 1 d D U P B 2
H62X H 0.732977 0.484566 -0.018337 0.118 Uiso 0.307(3) 1 calc R U P B 2
C63X C 0.8091(10) 0.4566(8) 0.0452(8) 0.097(5) Uani 0.307(3) 1 d D U P B 2
H63X H 0.830969 0.500388 0.049823 0.117 Uiso 0.307(3) 1 calc R U P B 2
C64X C 0.8364(9) 0.4016(8) 0.0837(7) 0.106(5) Uani 0.307(3) 1 d D U P B 2
H64X H 0.874815 0.409624 0.116490 0.127 Uiso 0.307(3) 1 calc R U P B 2
C65X C 0.8868(7) 0.2943(9) 0.1669(6) 0.083(3) Uani 0.307(3) 1 d D U P B 2
C66X C 0.9536(8) 0.2881(12) 0.1737(8) 0.091(3) Uani 0.307(3) 1 d D U P B 2
H66X H 0.965677 0.272466 0.143229 0.109 Uiso 0.307(3) 1 calc R U P B 2
C67X C 1.0037(10) 0.3048(13) 0.2255(8) 0.101(4) Uani 0.307(3) 1 d D U P B 2
H67X H 1.049767 0.298452 0.231414 0.121 Uiso 0.307(3) 1 calc R U P B 2
C68X C 0.9842(11) 0.3303(14) 0.2666(8) 0.121(5) Uani 0.307(3) 1 d D U P B 2
H68X H 1.017827 0.340977 0.302017 0.145 Uiso 0.307(3) 1 calc R U P B 2
C69X C 0.9201(11) 0.3413(16) 0.2603(8) 0.129(6) Uani 0.307(3) 1 d D U P B 2
H69X H 0.909336 0.363838 0.289250 0.155 Uiso 0.307(3) 1 calc R U P B 2
C70X C 0.8683(9) 0.3191(12) 0.2102(7) 0.102(4) Uani 0.307(3) 1 d D U P B 2
H70X H 0.822593 0.321193 0.206615 0.123 Uiso 0.307(3) 1 calc R U P B 2
O16 O 1.07265(14) -0.28219(14) 0.11048(12) 0.0516(6) Uani 1 1 d . . . . .
O17 O 1.14345(14) -0.27541(15) 0.06389(12) 0.0549(7) Uani 1 1 d . . . . .
C71 C 1.1199(2) -0.3051(2) 0.09702(18) 0.0527(9) Uani 1 1 d . . . . .
C72 C 1.1552(2) -0.3720(2) 0.1257(2) 0.0623(11) Uani 1 1 d . . . . .
O18 O 1.1999(2) -0.39550(19) 0.0997(2) 0.0892(13) Uani 1 1 d . . . . .
H18A H 1.227707 -0.364005 0.101247 0.134 Uiso 1 1 calc R U . . .
C73 C 1.1059(2) -0.4310(2) 0.1211(2) 0.0586(11) Uani 1 1 d . . . . .
C74 C 1.0451(3) -0.4362(2) 0.0763(2) 0.0664(12) Uani 1 1 d . . . . .
H74 H 1.031843 -0.400130 0.049007 0.080 Uiso 1 1 calc R U . . .
C75 C 1.0041(3) -0.4922(3) 0.0710(2) 0.0723(13) Uani 1 1 d . . . . .
H75 H 0.963223 -0.495300 0.039630 0.087 Uiso 1 1 calc R U . . .
C76 C 1.0219(3) -0.5444(3) 0.1110(2) 0.0735(13) Uani 1 1 d . . . . .
H76 H 0.992720 -0.582567 0.108058 0.088 Uiso 1 1 calc R U . . .
C77 C 1.0818(3) -0.5404(3) 0.1548(2) 0.0743(14) Uani 1 1 d . . . . .
H77 H 1.094494 -0.576591 0.182084 0.089 Uiso 1 1 calc R U . . .
C78 C 1.1242(3) -0.4847(2) 0.1602(2) 0.0658(12) Uani 1 1 d . . . . .
H78 H 1.166001 -0.483029 0.190630 0.079 Uiso 1 1 calc R U . . .
C79 C 1.1942(2) -0.3497(3) 0.1871(2) 0.0726(14) Uani 1 1 d . . . . .
C80 C 1.2623(3) -0.3347(4) 0.2045(4) 0.112(2) Uani 1 1 d . . . . .
H80 H 1.285859 -0.340529 0.179539 0.135 Uiso 1 1 calc R U . . .
C81 C 1.2955(4) -0.3108(6) 0.2602(5) 0.150(4) Uani 1 1 d . . . . .
H81 H 1.341552 -0.298690 0.272566 0.180 Uiso 1 1 calc R U . . .
C82 C 1.2617(5) -0.3049(5) 0.2963(4) 0.139(3) Uani 1 1 d . . . . .
H82 H 1.284976 -0.290108 0.333969 0.167 Uiso 1 1 calc R U . . .
C83 C 1.1962(4) -0.3197(4) 0.2795(3) 0.098(2) Uani 1 1 d . . . . .
H83 H 1.173192 -0.314462 0.304993 0.118 Uiso 1 1 calc R U . . .
C84 C 1.1624(3) -0.3423(3) 0.2254(2) 0.0714(13) Uani 1 1 d . . . . .
H84 H 1.116105 -0.353204 0.214041 0.086 Uiso 1 1 calc R U . . .
O19 O 1.11325(12) -0.14528(14) 0.09875(10) 0.0443(6) Uani 1 1 d . . . . .
C85 C 1.1616(2) -0.1117(3) 0.1468(2) 0.0665(12) Uani 1 1 d . . . . .
H85A H 1.137482 -0.086565 0.167659 0.080 Uiso 1 1 calc R U . . .
H85B H 1.186192 -0.076762 0.133131 0.080 Uiso 1 1 calc R U . . .
C86 C 1.2100(3) -0.1587(3) 0.1857(2) 0.0802(15) Uani 1 1 d . . . . .
H86A H 1.238275 -0.180271 0.166691 0.096 Uiso 1 1 calc R U . . .
H86B H 1.186271 -0.196166 0.197508 0.096 Uiso 1 1 calc R U . . .
C87 C 1.2548(4) -0.1169(5) 0.2383(3) 0.120(3) Uani 1 1 d . . . . .
H87A H 1.294800 -0.144141 0.259006 0.180 Uiso 1 1 calc R U . . .
H87B H 1.229539 -0.107373 0.262863 0.180 Uiso 1 1 calc R U . . .
H87C H 1.268235 -0.072903 0.226033 0.180 Uiso 1 1 calc R U . . .
O20 O 1.02556(13) -0.19442(15) 0.01363(11) 0.0490(6) Uani 1 1 d D U . . .
C88 C 0.9708(3) -0.1897(5) -0.0376(3) 0.0751(19) Uani 0.694(8) 1 d D U P C 1
H88A H 0.981553 -0.161179 -0.065577 0.090 Uiso 0.694(8) 1 calc R U P C 1
H88B H 0.930759 -0.170392 -0.031993 0.090 Uiso 0.694(8) 1 calc R U P C 1
C89 C 0.9601(4) -0.2732(5) -0.0566(4) 0.092(2) Uani 0.694(8) 1 d D U P C 1
H89A H 0.999297 -0.291973 -0.063898 0.110 Uiso 0.694(8) 1 calc R U P C 1
H89B H 0.951318 -0.302115 -0.027825 0.110 Uiso 0.694(8) 1 calc R U P C 1
C90 C 0.8973(9) -0.2681(10) -0.1118(8) 0.199(9) Uani 0.694(8) 1 d D U P C 1
H90A H 0.885163 -0.314618 -0.127996 0.299 Uiso 0.694(8) 1 calc R U P C 1
H90B H 0.859935 -0.248280 -0.103254 0.299 Uiso 0.694(8) 1 calc R U P C 1
H90C H 0.907442 -0.238238 -0.138973 0.299 Uiso 0.694(8) 1 calc R U P C 1
C88X C 0.9899(8) -0.2558(8) -0.0208(8) 0.080(4) Uani 0.306(8) 1 d D U P C 2
H88C H 0.979955 -0.291348 0.003229 0.096 Uiso 0.306(8) 1 calc R U P C 2
H88D H 1.016900 -0.277264 -0.040975 0.096 Uiso 0.306(8) 1 calc R U P C 2
C89X C 0.9200(7) -0.2210(8) -0.0658(6) 0.066(4) Uani 0.306(8) 1 d D U P C 2
H89C H 0.883270 -0.217287 -0.050889 0.079 Uiso 0.306(8) 1 calc R U P C 2
H89D H 0.926736 -0.176674 -0.082714 0.079 Uiso 0.306(8) 1 calc R U P C 2
C90X C 0.9151(16) -0.2854(13) -0.1034(7) 0.099(6) Uani 0.306(8) 1 d D U P C 2
H90D H 0.874968 -0.281676 -0.137630 0.149 Uiso 0.306(8) 1 calc R U P C 2
H90E H 0.954880 -0.287743 -0.113854 0.149 Uiso 0.306(8) 1 calc R U P C 2
H90F H 0.912335 -0.327495 -0.082702 0.149 Uiso 0.306(8) 1 calc R U P C 2
O21 O 0.92838(12) 0.02146(13) 0.11847(10) 0.0413(5) Uani 1 1 d . U . . .
C91 C 0.9661(3) 0.0542(3) 0.1714(2) 0.0802(15) Uani 1 1 d D U . . .
H91A H 0.934941 0.085099 0.181129 0.096 Uiso 0.791(8) 1 calc R U P D 1
H91B H 0.979640 0.017153 0.200324 0.096 Uiso 0.791(8) 1 calc R U P D 1
H91C H 1.004478 0.022415 0.188477 0.096 Uiso 0.209(8) 1 calc R U P D 2
H91D H 0.985253 0.095996 0.160125 0.096 Uiso 0.209(8) 1 calc R U P D 2
C92 C 1.0225(4) 0.0925(4) 0.1774(4) 0.090(2) Uani 0.791(8) 1 d D U P D 1
H92A H 1.042909 0.109977 0.216525 0.108 Uiso 0.791(8) 1 calc R U P D 1
H92B H 1.010810 0.132874 0.151450 0.108 Uiso 0.791(8) 1 calc R U P D 1
C93 C 1.0673(5) 0.0488(5) 0.1646(4) 0.107(3) Uani 0.791(8) 1 d D U P D 1
H93A H 1.108167 0.074694 0.168448 0.160 Uiso 0.791(8) 1 calc R U P D 1
H93B H 1.078544 0.009201 0.190517 0.160 Uiso 0.791(8) 1 calc R U P D 1
H93C H 1.046578 0.032004 0.125711 0.160 Uiso 0.791(8) 1 calc R U P D 1
C92X C 0.9508(15) 0.0763(17) 0.2161(10) 0.110(7) Uani 0.209(8) 1 d D U P D 2
H92C H 0.949947 0.035114 0.239233 0.132 Uiso 0.209(8) 1 calc R U P D 2
H92D H 0.904876 0.095603 0.201432 0.132 Uiso 0.209(8) 1 calc R U P D 2
C93X C 0.993(2) 0.126(2) 0.2516(14) 0.137(12) Uani 0.209(8) 1 d D U P D 2
H93D H 0.976615 0.137376 0.282014 0.206 Uiso 0.209(8) 1 calc R U P D 2
H93E H 1.038434 0.107170 0.267882 0.206 Uiso 0.209(8) 1 calc R U P D 2
H93F H 0.993183 0.167901 0.229930 0.206 Uiso 0.209(8) 1 calc R U P D 2
O22 O 0.84303(11) -0.03931(12) 0.03790(10) 0.0387(5) Uani 1 1 d . . . . .
C94 C 0.7834(2) -0.0765(2) 0.00335(19) 0.0596(11) Uani 1 1 d . . . . .
H94A H 0.745224 -0.043770 -0.009007 0.072 Uiso 1 1 calc R U . . .
H94B H 0.773175 -0.112901 0.026610 0.072 Uiso 1 1 calc R U . . .
C95 C 0.7898(3) -0.1091(3) -0.0463(2) 0.0726(13) Uani 1 1 d . . . . .
H95A H 0.748490 -0.135496 -0.066760 0.087 Uiso 1 1 calc R U . . .
H95B H 0.827658 -0.142304 -0.034206 0.087 Uiso 1 1 calc R U . . .
C96 C 0.8016(3) -0.0556(4) -0.0858(3) 0.0899(18) Uani 1 1 d . . . . .
H96A H 0.765126 -0.021487 -0.096574 0.135 Uiso 1 1 calc R U . . .
H96B H 0.802974 -0.078894 -0.119605 0.135 Uiso 1 1 calc R U . . .
H96C H 0.844264 -0.031821 -0.066547 0.135 Uiso 1 1 calc R U . . .
Na1 Na 1.000000 0.000000 0.000000 0.085(3) Uani 0.449(13) 2 d S . . . .
O23 O 0.97248(11) -0.10323(13) 0.07893(10) 0.0408(5) Uani 1 1 d . . . . .
O24 O 0.89125(11) 0.09323(13) 0.01285(10) 0.0405(5) Uani 1 1 d . . . . .
N1 N 0.7730(6) 0.2864(7) 0.3476(5) 0.151(4) Uani 0.693(3) 1 d D U P B 1
C97 C 0.8214(6) 0.3007(7) 0.3375(5) 0.119(3) Uani 0.693(3) 1 d D U P B 1
C98 C 0.8774(7) 0.3238(8) 0.3223(7) 0.146(5) Uani 0.693(3) 1 d D U P B 1
H98A H 0.864671 0.365790 0.299030 0.219 Uiso 0.693(3) 1 calc R U P B 1
H98B H 0.889521 0.287063 0.300989 0.219 Uiso 0.693(3) 1 calc R U P B 1
H98C H 0.915879 0.334067 0.356633 0.219 Uiso 0.693(3) 1 calc R U P B 1
N1X N 0.8780(5) 0.2914(8) 0.5202(5) 0.063(3) Uani 0.307(3) 1 d D U P B 2
C97X C 0.8661(7) 0.2854(9) 0.4710(5) 0.066(4) Uani 0.307(3) 1 d D U P B 2
C98X C 0.8564(8) 0.2805(11) 0.4105(6) 0.075(4) Uani 0.307(3) 1 d D U P B 2
H98D H 0.900098 0.279183 0.406284 0.112 Uiso 0.307(3) 1 calc R U P B 2
H98E H 0.831139 0.320985 0.390522 0.112 Uiso 0.307(3) 1 calc R U P B 2
H98F H 0.831479 0.237982 0.394636 0.112 Uiso 0.307(3) 1 calc R U P B 2
N2 N 0.7019(6) 0.3200(6) -0.0638(6) 0.150(4) Uani 0.693(3) 1 d D U P B 1
C99 C 0.6822(11) 0.3414(11) -0.0291(8) 0.182(5) Uani 0.693(3) 1 d D U P B 1
C100 C 0.6448(14) 0.3786(15) 0.0014(10) 0.270(10) Uani 0.693(3) 1 d D U P B 1
H10D H 0.663130 0.365818 0.041439 0.405 Uiso 0.693(3) 1 calc R U P B 1
H10E H 0.649259 0.428810 -0.002420 0.405 Uiso 0.693(3) 1 calc R U P B 1
H10F H 0.597439 0.365550 -0.014559 0.405 Uiso 0.693(3) 1 calc R U P B 1


_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
V1 O20 1.954(3) . ?
V1 O19 1.975(3) . ?
V1 O23 1.976(3) . ?
V1 O16 2.022(3) . ?
V1 O4 2.033(3) . ?
V1 O1 2.043(3) . ?
V1 V4 2.9901(9) 3_755 ?
V1 V2 3.3749(9) . ?
V1 V4 7.8834(9) . ?
V2 O23 1.726(2) . ?
V2 O21 1.941(3) . ?
V2 O22 1.962(2) . ?
V2 O2 2.016(3) . ?
V2 O5 2.031(3) . ?
V2 O7 2.113(3) . ?
V2 V3 3.0068(9) . ?
V3 O24 1.823(3) . ?
V3 O22 1.965(2) . ?
V3 O21 1.968(2) . ?
V3 O10 2.036(3) . ?
V3 O13 2.039(3) . ?
V3 O8 2.078(3) . ?
V3 V4 3.3893(8) . ?
V4 O24 1.907(3) . ?
V4 O20 1.955(3) 3_755 ?
V4 O19 1.973(3) 3_755 ?
V4 O11 2.020(3) . ?
V4 O14 2.024(3) . ?
V4 O17 2.057(3) 3_755 ?
O1 C1 1.260(5) . ?
O2 C1 1.249(5) . ?
C1 C2 1.543(5) . ?
C2 O3 1.415(5) . ?
C2 C3 1.528(7) . ?
C2 C9 1.540(7) . ?
O3 H3 0.8400 . ?
C3 C4 1.392(7) . ?
C3 C8 1.428(8) . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.367(8) . ?
C9 C10 1.384(9) . ?
C10 C11 1.379(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.260(4) . ?
O5 C15 1.262(4) . ?
C15 C16 1.536(5) . ?
C16 O6 1.419(5) . ?
C16 C23 1.536(6) . ?
C16 C17 1.539(6) . ?
O6 H6A 0.8400 . ?
C17 C18 1.384(6) . ?
C17 C22 1.404(6) . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.362(6) . ?
C23 C28 1.394(6) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.253(5) . ?
O8 C29 1.258(5) . ?
C29 C30 1.538(15) . ?
C29 C30X 1.58(2) . ?
C30 O9 1.446(10) . ?
C30 C37 1.518(12) . ?
C30 C31 1.535(15) . ?
O9 H9 0.8400 . ?
C31 C36 1.381(7) . ?
C31 C32 1.382(7) . ?
C31 C30X 1.53(2) . ?
C32 C33 1.378(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.365(11) . ?
C37 C42 1.392(10) . ?
C38 C39 1.409(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.424(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C30X O9X 1.440(13) . ?
C30X C37X 1.517(14) . ?
O9X H9X 0.8400 . ?
C37X C38X 1.385(13) . ?
C37X C42X 1.387(12) . ?
C38X C39X 1.429(13) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.427(14) . ?
C39X H39X 0.9500 . ?
C40X C41X 1.420(15) . ?
C40X H40X 0.9500 . ?
C41X C42X 1.387(15) . ?
C41X H41X 0.9500 . ?
C42X H42X 0.9500 . ?
O10 C43 1.250(5) . ?
O11 C43 1.246(5) . ?
C43 C44 1.551(5) . ?
C44 O12 1.421(6) . ?
C44 C51 1.530(7) . ?
C44 C45 1.532(6) . ?
O12 H12A 0.8400 . ?
C45 C46 1.366(7) . ?
C45 C50 1.397(7) . ?
C46 C47 1.367(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.378(7) . ?
C51 C56 1.414(7) . ?
C52 C53 1.396(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.341(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.364(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O13 C57 1.255(5) . ?
O14 C57 1.234(5) . ?
C57 C58 1.545(6) . ?
C57 C58X 1.658(13) . ?
C58 O15 1.432(7) . ?
C58 C65 1.513(8) . ?
C58 C59 1.523(8) . ?
O15 H15 0.8400 . ?
C59 C60 1.379(8) . ?
C59 C64 1.383(9) . ?
C60 C61 1.390(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.333(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.330(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.410(11) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.378(8) . ?
C65 C70 1.404(8) . ?
C66 C67 1.395(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.346(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.327(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C58X O15X 1.471(15) . ?
C58X C65X 1.504(15) . ?
C58X C59X 1.536(15) . ?
O15X H15X 0.8400 . ?
C59X C60X 1.396(14) . ?
C59X C64X 1.398(13) . ?
C60X C61X 1.420(14) . ?
C60X H60X 0.9500 . ?
C61X C62X 1.319(14) . ?
C61X H61X 0.9500 . ?
C62X C63X 1.281(14) . ?
C62X H62X 0.9500 . ?
C63X C64X 1.417(14) . ?
C63X H63X 0.9500 . ?
C64X H64X 0.9500 . ?
C65X C66X 1.382(14) . ?
C65X C70X 1.383(13) . ?
C66X C67X 1.403(14) . ?
C66X H66X 0.9500 . ?
C67X C68X 1.349(14) . ?
C67X H67X 0.9500 . ?
C68X C69X 1.342(14) . ?
C68X H68X 0.9500 . ?
C69X C70X 1.420(14) . ?
C69X H69X 0.9500 . ?
C70X H70X 0.9500 . ?
O16 C71 1.259(5) . ?
O17 C71 1.262(5) . ?
C71 C72 1.539(6) . ?
C72 O18 1.419(6) . ?
C72 C73 1.525(7) . ?
C72 C79 1.541(8) . ?
O18 H18A 0.8400 . ?
C73 C78 1.387(6) . ?
C73 C74 1.390(7) . ?
C74 C75 1.365(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.364(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.381(8) . ?
C79 C80 1.393(8) . ?
C80 C81 1.413(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.360(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.342(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.438(5) . ?
C85 C86 1.460(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.559(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O20 C88 1.406(7) . ?
O20 C88X 1.504(14) . ?
C88 C89 1.669(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.557(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C88X C89X 1.662(16) . ?
C88X H88C 0.9900 . ?
C88X H88D 0.9900 . ?
C89X C90X 1.545(19) . ?
C89X H89C 0.9900 . ?
C89X H89D 0.9900 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
O21 C91 1.440(5) . ?
C91 C92X 1.360(19) . ?
C91 C92 1.375(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C92 C93 1.400(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C92X C93X 1.40(2) . ?
C92X H92C 0.9900 . ?
C92X H92D 0.9900 . ?
C93X H93D 0.9800 . ?
C93X H93E 0.9800 . ?
C93X H93F 0.9800 . ?
O22 C94 1.451(5) . ?
C94 C95 1.458(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.521(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Na1 O23 3.028(2) . ?
Na1 O24 3.049(2) . ?
N1 C97 1.186(12) . ?
C97 C98 1.456(14) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1X C97X 1.189(14) . ?
C97X C98X 1.478(16) . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?
N2 C99 1.180(15) . ?
C99 C100 1.484(17) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 V1 O19 78.44(11) . . ?
O20 V1 O23 95.68(11) . . ?
O19 V1 O23 98.05(10) . . ?
O20 V1 O16 91.70(12) . . ?
O19 V1 O16 89.87(11) . . ?
O23 V1 O16 170.11(11) . . ?
O20 V1 O4 94.07(11) . . ?
O19 V1 O4 170.68(11) . . ?
O23 V1 O4 88.13(10) . . ?
O16 V1 O4 84.78(11) . . ?
O20 V1 O1 172.33(11) . . ?
O19 V1 O1 94.43(11) . . ?
O23 V1 O1 88.06(10) . . ?
O16 V1 O1 85.41(11) . . ?
O4 V1 O1 92.74(11) . . ?
O20 V1 V4 40.11(8) . 3_755 ?
O19 V1 V4 40.74(7) . 3_755 ?
O23 V1 V4 109.57(7) . 3_755 ?
O16 V1 V4 80.31(8) . 3_755 ?
O4 V1 V4 130.43(8) . 3_755 ?
O1 V1 V4 132.24(8) . 3_755 ?
O20 V1 V2 113.45(8) . . ?
O19 V1 V2 114.19(8) . . ?
O23 V1 V2 22.58(7) . . ?
O16 V1 V2 147.56(8) . . ?
O4 V1 V2 73.76(8) . . ?
O1 V1 V2 71.92(8) . . ?
V4 V1 V2 132.13(3) 3_755 . ?
O20 V1 V4 78.88(8) . . ?
O19 V1 V4 83.67(8) . . ?
O23 V1 V4 20.25(7) . . ?
O16 V1 V4 169.46(8) . . ?
O4 V1 V4 100.46(8) . . ?
O1 V1 V4 103.33(8) . . ?
V4 V1 V4 89.385(18) 3_755 . ?
V2 V1 V4 42.816(14) . . ?
O23 V2 O21 103.75(11) . . ?
O23 V2 O22 101.65(11) . . ?
O21 V2 O22 79.29(10) . . ?
O23 V2 O2 92.57(11) . . ?
O21 V2 O2 92.76(11) . . ?
O22 V2 O2 164.99(11) . . ?
O23 V2 O5 92.73(11) . . ?
O21 V2 O5 163.24(11) . . ?
O22 V2 O5 94.56(10) . . ?
O2 V2 O5 89.52(11) . . ?
O23 V2 O7 168.83(11) . . ?
O21 V2 O7 85.79(10) . . ?
O22 V2 O7 85.67(10) . . ?
O2 V2 O7 81.02(11) . . ?
O5 V2 O7 78.16(11) . . ?
O23 V2 V3 112.87(8) . . ?
O21 V2 V3 40.05(7) . . ?
O22 V2 V3 40.06(7) . . ?
O2 V2 V3 129.05(9) . . ?
O5 V2 V3 129.77(8) . . ?
O7 V2 V3 78.16(7) . . ?
O23 V2 V1 26.07(8) . . ?
O21 V2 V1 123.44(7) . . ?
O22 V2 V1 119.43(7) . . ?
O2 V2 V1 75.58(8) . . ?
O5 V2 V1 73.18(8) . . ?
O7 V2 V1 142.80(8) . . ?
V3 V2 V1 138.88(3) . . ?
O24 V3 O22 100.19(10) . . ?
O24 V3 O21 98.10(10) . . ?
O22 V3 O21 78.59(10) . . ?
O24 V3 O10 90.88(11) . . ?
O22 V3 O10 94.10(10) . . ?
O21 V3 O10 169.27(11) . . ?
O24 V3 O13 91.57(11) . . ?
O22 V3 O13 166.81(11) . . ?
O21 V3 O13 93.96(11) . . ?
O10 V3 O13 91.65(11) . . ?
O24 V3 O8 171.11(11) . . ?
O22 V3 O8 87.04(10) . . ?
O21 V3 O8 88.34(10) . . ?
O10 V3 O8 83.40(11) . . ?
O13 V3 O8 81.83(11) . . ?
O24 V3 V2 108.05(8) . . ?
O22 V3 V2 40.01(7) . . ?
O21 V3 V2 39.40(7) . . ?
O10 V3 V2 131.75(8) . . ?
O13 V3 V2 130.18(8) . . ?
O8 V3 V2 80.81(8) . . ?
O24 V3 V4 25.29(8) . . ?
O22 V3 V4 119.55(7) . . ?
O21 V3 V4 116.15(7) . . ?
O10 V3 V4 74.25(8) . . ?
O13 V3 V4 73.47(8) . . ?
O8 V3 V4 145.83(8) . . ?
V2 V3 V4 133.30(2) . . ?
O24 V4 O20 96.30(11) . 3_755 ?
O24 V4 O19 100.17(11) . 3_755 ?
O20 V4 O19 78.46(11) 3_755 3_755 ?
O24 V4 O11 89.14(11) . . ?
O20 V4 O11 172.23(11) 3_755 . ?
O19 V4 O11 95.16(11) 3_755 . ?
O24 V4 O14 89.54(11) . . ?
O20 V4 O14 95.08(11) 3_755 . ?
O19 V4 O14 168.82(11) 3_755 . ?
O11 V4 O14 90.48(11) . . ?
O24 V4 O17 170.09(11) . 3_755 ?
O20 V4 O17 90.39(12) 3_755 3_755 ?
O19 V4 O17 88.31(11) 3_755 3_755 ?
O11 V4 O17 84.95(12) . 3_755 ?
O14 V4 O17 82.57(11) . 3_755 ?
O24 V4 V1 111.33(8) . 3_755 ?
O20 V4 V1 40.08(8) 3_755 3_755 ?
O19 V4 V1 40.80(7) 3_755 3_755 ?
O11 V4 V1 132.50(8) . 3_755 ?
O14 V4 V1 130.09(8) . 3_755 ?
O17 V4 V1 78.46(8) 3_755 3_755 ?
O24 V4 V3 24.09(7) . . ?
O20 V4 V3 114.52(8) 3_755 . ?
O19 V4 V3 117.89(8) 3_755 . ?
O11 V4 V3 72.30(8) . . ?
O14 V4 V3 73.04(8) . . ?
O17 V4 V3 146.08(8) 3_755 . ?
V1 V4 V3 135.42(3) 3_755 . ?
O24 V4 V1 20.72(7) . . ?
O20 V4 V1 79.84(8) 3_755 . ?
O19 V4 V1 84.59(8) 3_755 . ?
O11 V4 V1 104.16(8) . . ?
O14 V4 V1 103.40(8) . . ?
O17 V4 V1 168.90(8) 3_755 . ?
V1 V4 V1 90.614(18) 3_755 . ?
V3 V4 V1 44.802(13) . . ?
C1 O1 V1 134.6(2) . . ?
C1 O2 V2 130.5(3) . . ?
O2 C1 O1 126.8(3) . . ?
O2 C1 C2 117.3(4) . . ?
O1 C1 C2 115.8(3) . . ?
O3 C2 C3 109.8(4) . . ?
O3 C2 C9 107.4(4) . . ?
C3 C2 C9 112.7(4) . . ?
O3 C2 C1 108.6(3) . . ?
C3 C2 C1 108.1(4) . . ?
C9 C2 C1 110.1(4) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 116.8(5) . . ?
C4 C3 C2 119.2(5) . . ?
C8 C3 C2 123.9(4) . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.6(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 121.3(6) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C14 C9 C10 119.3(6) . . ?
C14 C9 C2 120.5(5) . . ?
C10 C9 C2 120.1(5) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.2(8) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 118.8(9) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 120.6(7) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 O4 V1 132.1(2) . . ?
C15 O5 V2 133.4(2) . . ?
O4 C15 O5 125.4(3) . . ?
O4 C15 C16 118.8(3) . . ?
O5 C15 C16 115.8(3) . . ?
O6 C16 C23 107.4(3) . . ?
O6 C16 C15 108.9(3) . . ?
C23 C16 C15 109.0(3) . . ?
O6 C16 C17 110.0(3) . . ?
C23 C16 C17 111.2(3) . . ?
C15 C16 C17 110.4(3) . . ?
C16 O6 H6A 109.5 . . ?
C18 C17 C22 118.4(4) . . ?
C18 C17 C16 123.9(4) . . ?
C22 C17 C16 117.6(4) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C16 122.8(4) . . ?
C28 C23 C16 118.8(4) . . ?
C23 C24 C25 122.0(4) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.2(5) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 O7 V2 128.2(2) . . ?
C29 O8 V3 126.3(2) . . ?
O7 C29 O8 126.5(3) . . ?
O7 C29 C30 111.4(5) . . ?
O8 C29 C30 122.1(5) . . ?
O7 C29 C30X 122.6(6) . . ?
O8 C29 C30X 110.8(6) . . ?
O9 C30 C37 112.2(8) . . ?
O9 C30 C31 107.6(10) . . ?
C37 C30 C31 111.5(9) . . ?
O9 C30 C29 109.1(9) . . ?
C37 C30 C29 104.9(9) . . ?
C31 C30 C29 111.6(7) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C32 116.9(5) . . ?
C36 C31 C30X 116.7(7) . . ?
C32 C31 C30X 126.3(7) . . ?
C36 C31 C30 122.9(6) . . ?
C32 C31 C30 119.3(6) . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.7(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C38 C37 C42 119.6(9) . . ?
C38 C37 C30 120.6(8) . . ?
C42 C37 C30 119.9(9) . . ?
C37 C38 C39 121.6(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 118.2(11) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 121.1(12) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 117.6(11) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
C37 C42 C41 121.6(11) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
O9X C30X C37X 109.3(10) . . ?
O9X C30X C31 105.8(12) . . ?
C37X C30X C31 114.9(13) . . ?
O9X C30X C29 104.2(12) . . ?
C37X C30X C29 112.6(13) . . ?
C31 C30X C29 109.4(8) . . ?
C30X O9X H9X 109.5 . . ?
C38X C37X C42X 119.1(13) . . ?
C38X C37X C30X 120.8(10) . . ?
C42X C37X C30X 120.1(12) . . ?
C37X C38X C39X 121.7(13) . . ?
C37X C38X H38X 119.1 . . ?
C39X C38X H38X 119.1 . . ?
C40X C39X C38X 117.4(13) . . ?
C40X C39X H39X 121.3 . . ?
C38X C39X H39X 121.3 . . ?
C41X C40X C39X 120.5(14) . . ?
C41X C40X H40X 119.8 . . ?
C39X C40X H40X 119.8 . . ?
C42X C41X C40X 118.6(15) . . ?
C42X C41X H41X 120.7 . . ?
C40X C41X H41X 120.7 . . ?
C41X C42X C37X 122.6(14) . . ?
C41X C42X H42X 118.7 . . ?
C37X C42X H42X 118.7 . . ?
C43 O10 V3 131.6(2) . . ?
C43 O11 V4 135.5(2) . . ?
O11 C43 O10 126.1(3) . . ?
O11 C43 C44 115.1(3) . . ?
O10 C43 C44 118.7(4) . . ?
O12 C44 C51 106.2(4) . . ?
O12 C44 C45 110.1(4) . . ?
C51 C44 C45 111.2(4) . . ?
O12 C44 C43 108.7(4) . . ?
C51 C44 C43 108.4(3) . . ?
C45 C44 C43 112.1(3) . . ?
C44 O12 H12A 109.5 . . ?
C46 C45 C50 117.4(5) . . ?
C46 C45 C44 118.8(5) . . ?
C50 C45 C44 123.5(4) . . ?
C45 C46 C47 122.2(7) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 120.9(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 118.8(6) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 119.6(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 121.1(5) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C56 117.5(5) . . ?
C52 C51 C44 121.3(5) . . ?
C56 C51 C44 121.2(4) . . ?
C51 C52 C53 120.2(6) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 121.5(5) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.4(6) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.3(6) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C57 O13 V3 132.5(2) . . ?
C57 O14 V4 134.4(3) . . ?
O14 C57 O13 126.4(4) . . ?
O14 C57 C58 113.7(4) . . ?
O13 C57 C58 119.4(4) . . ?
O14 C57 C58X 117.8(6) . . ?
O13 C57 C58X 109.9(6) . . ?
O15 C58 C65 108.5(5) . . ?
O15 C58 C59 108.3(5) . . ?
C65 C58 C59 110.0(5) . . ?
O15 C58 C57 108.2(4) . . ?
C65 C58 C57 112.9(5) . . ?
C59 C58 C57 108.9(4) . . ?
C58 O15 H15 109.5 . . ?
C60 C59 C64 118.3(7) . . ?
C60 C59 C58 117.0(5) . . ?
C64 C59 C58 124.3(6) . . ?
C59 C60 C61 121.5(7) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C62 C61 C60 120.0(7) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 118.7(7) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 123.9(9) . . ?
C62 C63 H63 118.0 . . ?
C64 C63 H63 118.0 . . ?
C59 C64 C63 115.8(9) . . ?
C59 C64 H64 122.1 . . ?
C63 C64 H64 122.1 . . ?
C66 C65 C70 118.4(6) . . ?
C66 C65 C58 121.6(5) . . ?
C70 C65 C58 120.0(6) . . ?
C65 C66 C67 120.4(6) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.6(7) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.1(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 122.3(7) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C65 C70 C69 118.1(8) . . ?
C65 C70 H70 121.0 . . ?
C69 C70 H70 121.0 . . ?
O15X C58X C65X 104.4(11) . . ?
O15X C58X C59X 107.8(12) . . ?
C65X C58X C59X 110.2(12) . . ?
O15X C58X C57 116.1(10) . . ?
C65X C58X C57 105.8(10) . . ?
C59X C58X C57 112.2(10) . . ?
C58X O15X H15X 109.5 . . ?
C60X C59X C64X 117.4(13) . . ?
C60X C59X C58X 117.9(12) . . ?
C64X C59X C58X 124.8(13) . . ?
C59X C60X C61X 119.0(14) . . ?
C59X C60X H60X 120.5 . . ?
C61X C60X H60X 120.5 . . ?
C62X C61X C60X 118.9(16) . . ?
C62X C61X H61X 120.5 . . ?
C60X C61X H61X 120.5 . . ?
C63X C62X C61X 125.6(16) . . ?
C63X C62X H62X 117.2 . . ?
C61X C62X H62X 117.2 . . ?
C62X C63X C64X 118.0(15) . . ?
C62X C63X H63X 121.0 . . ?
C64X C63X H63X 121.0 . . ?
C59X C64X C63X 120.7(14) . . ?
C59X C64X H64X 119.7 . . ?
C63X C64X H64X 119.7 . . ?
C66X C65X C70X 120.7(13) . . ?
C66X C65X C58X 120.2(12) . . ?
C70X C65X C58X 119.0(12) . . ?
C65X C66X C67X 120.3(14) . . ?
C65X C66X H66X 119.8 . . ?
C67X C66X H66X 119.8 . . ?
C68X C67X C66X 117.7(16) . . ?
C68X C67X H67X 121.2 . . ?
C66X C67X H67X 121.2 . . ?
C69X C68X C67X 123.7(17) . . ?
C69X C68X H68X 118.2 . . ?
C67X C68X H68X 118.2 . . ?
C68X C69X C70X 119.6(16) . . ?
C68X C69X H69X 120.2 . . ?
C70X C69X H69X 120.2 . . ?
C65X C70X C69X 117.5(14) . . ?
C65X C70X H70X 121.2 . . ?
C69X C70X H70X 121.2 . . ?
C71 O16 V1 127.6(3) . . ?
C71 O17 V4 128.2(3) . 3_755 ?
O16 C71 O17 125.2(4) . . ?
O16 C71 C72 118.0(4) . . ?
O17 C71 C72 116.7(4) . . ?
O18 C72 C73 107.0(4) . . ?
O18 C72 C71 110.1(4) . . ?
C73 C72 C71 112.2(4) . . ?
O18 C72 C79 110.5(4) . . ?
C73 C72 C79 113.1(4) . . ?
C71 C72 C79 103.9(4) . . ?
C72 O18 H18A 109.5 . . ?
C78 C73 C74 118.2(5) . . ?
C78 C73 C72 119.3(4) . . ?
C74 C73 C72 122.3(4) . . ?
C75 C74 C73 121.1(4) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C74 C75 C76 120.2(5) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 119.3(5) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C73 120.1(5) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
C84 C79 C80 118.7(6) . . ?
C84 C79 C72 121.2(5) . . ?
C80 C79 C72 120.2(6) . . ?
C79 C80 C81 118.5(8) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C82 C81 C80 120.3(8) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C81 121.1(9) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 119.9(8) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 121.5(6) . . ?
C83 C84 H84 119.3 . . ?
C79 C84 H84 119.3 . . ?
C85 O19 V4 130.7(2) . 3_755 ?
C85 O19 V1 129.8(2) . . ?
V4 O19 V1 98.45(11) 3_755 . ?
O19 C85 C86 114.5(4) . . ?
O19 C85 H85A 108.6 . . ?
C86 C85 H85A 108.6 . . ?
O19 C85 H85B 108.6 . . ?
C86 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 C87 109.2(6) . . ?
C85 C86 H86A 109.8 . . ?
C87 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
C87 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O20 V1 129.0(3) . . ?
C88X O20 V1 116.6(8) . . ?
C88 O20 V4 128.7(3) . 3_755 ?
V1 O20 V4 99.81(12) . 3_755 ?
O20 C88 C89 100.8(6) . . ?
O20 C88 H88A 111.6 . . ?
C89 C88 H88A 111.6 . . ?
O20 C88 H88B 111.6 . . ?
C89 C88 H88B 111.6 . . ?
H88A C88 H88B 109.4 . . ?
C90 C89 C88 100.6(9) . . ?
C90 C89 H89A 111.6 . . ?
C88 C89 H89A 111.6 . . ?
C90 C89 H89B 111.6 . . ?
C88 C89 H89B 111.6 . . ?
H89A C89 H89B 109.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O20 C88X C89X 103.1(10) . . ?
O20 C88X H88C 111.1 . . ?
C89X C88X H88C 111.1 . . ?
O20 C88X H88D 111.1 . . ?
C89X C88X H88D 111.1 . . ?
H88C C88X H88D 109.1 . . ?
C90X C89X C88X 86.9(13) . . ?
C90X C89X H89C 114.2 . . ?
C88X C89X H89C 114.2 . . ?
C90X C89X H89D 114.2 . . ?
C88X C89X H89D 114.2 . . ?
H89C C89X H89D 111.3 . . ?
C89X C90X H90D 109.5 . . ?
C89X C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89X C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C91 O21 V2 126.4(3) . . ?
C91 O21 V3 126.7(3) . . ?
V2 O21 V3 100.55(11) . . ?
C92X C91 O21 133.9(12) . . ?
C92 C91 O21 120.9(6) . . ?
C92 C91 H91A 107.1 . . ?
O21 C91 H91A 107.1 . . ?
C92 C91 H91B 107.1 . . ?
O21 C91 H91B 107.1 . . ?
H91A C91 H91B 106.8 . . ?
C92X C91 H91C 103.7 . . ?
O21 C91 H91C 103.7 . . ?
C92X C91 H91D 103.7 . . ?
O21 C91 H91D 103.7 . . ?
H91C C91 H91D 105.4 . . ?
C91 C92 C93 107.4(7) . . ?
C91 C92 H92A 110.2 . . ?
C93 C92 H92A 110.2 . . ?
C91 C92 H92B 110.2 . . ?
C93 C92 H92B 110.2 . . ?
H92A C92 H92B 108.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C92X C93X 117(2) . . ?
C91 C92X H92C 108.0 . . ?
C93X C92X H92C 108.0 . . ?
C91 C92X H92D 108.0 . . ?
C93X C92X H92D 108.0 . . ?
H92C C92X H92D 107.2 . . ?
C92X C93X H93D 109.5 . . ?
C92X C93X H93E 109.5 . . ?
H93D C93X H93E 109.5 . . ?
C92X C93X H93F 109.5 . . ?
H93D C93X H93F 109.5 . . ?
H93E C93X H93F 109.5 . . ?
C94 O22 V2 124.6(2) . . ?
C94 O22 V3 126.8(2) . . ?
V2 O22 V3 99.93(10) . . ?
O22 C94 C95 113.5(4) . . ?
O22 C94 H94A 108.9 . . ?
C95 C94 H94A 108.9 . . ?
O22 C94 H94B 108.9 . . ?
C95 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C94 C95 C96 111.7(5) . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O23 Na1 O24 88.66(7) . . ?
V2 O23 V1 131.35(14) . . ?
V2 O23 Na1 114.85(11) . . ?
V1 O23 Na1 113.79(10) . . ?
V3 O24 V4 130.63(13) . . ?
V3 O24 Na1 115.46(11) . . ?
V4 O24 Na1 113.91(10) . . ?
N1 C97 C98 174.8(16) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1X C97X C98X 175.5(14) . . ?
C97X C98X H98D 109.5 . . ?
C97X C98X H98E 109.5 . . ?
H98D C98X H98E 109.5 . . ?
C97X C98X H98F 109.5 . . ?
H98D C98X H98F 109.5 . . ?
H98E C98X H98F 109.5 . . ?
N2 C99 C100 165(2) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V2 O2 C1 O1 6.7(6) . . . . ?
V2 O2 C1 C2 -170.8(3) . . . . ?
V1 O1 C1 O2 2.5(7) . . . . ?
V1 O1 C1 C2 180.0(3) . . . . ?
O2 C1 C2 O3 -159.9(4) . . . . ?
O1 C1 C2 O3 22.3(5) . . . . ?
O2 C1 C2 C3 81.0(5) . . . . ?
O1 C1 C2 C3 -96.8(4) . . . . ?
O2 C1 C2 C9 -42.6(5) . . . . ?
O1 C1 C2 C9 139.6(4) . . . . ?
O3 C2 C3 C4 33.3(6) . . . . ?
C9 C2 C3 C4 -86.4(6) . . . . ?
C1 C2 C3 C4 151.6(5) . . . . ?
O3 C2 C3 C8 -144.2(5) . . . . ?
C9 C2 C3 C8 96.1(6) . . . . ?
C1 C2 C3 C8 -25.9(7) . . . . ?
C8 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C5 C6 C7 C8 -1.4(13) . . . . ?
C6 C7 C8 C3 0.9(11) . . . . ?
C4 C3 C8 C7 0.4(9) . . . . ?
C2 C3 C8 C7 178.0(6) . . . . ?
O3 C2 C9 C14 -158.2(5) . . . . ?
C3 C2 C9 C14 -37.1(6) . . . . ?
C1 C2 C9 C14 83.7(6) . . . . ?
O3 C2 C9 C10 24.4(6) . . . . ?
C3 C2 C9 C10 145.4(5) . . . . ?
C1 C2 C9 C10 -93.8(5) . . . . ?
C14 C9 C10 C11 2.8(9) . . . . ?
C2 C9 C10 C11 -179.6(6) . . . . ?
C9 C10 C11 C12 -1.5(12) . . . . ?
C10 C11 C12 C13 -1.0(15) . . . . ?
C11 C12 C13 C14 2.2(15) . . . . ?
C10 C9 C14 C13 -1.7(10) . . . . ?
C2 C9 C14 C13 -179.2(6) . . . . ?
C12 C13 C14 C9 -0.8(12) . . . . ?
V1 O4 C15 O5 12.7(6) . . . . ?
V1 O4 C15 C16 -167.0(3) . . . . ?
V2 O5 C15 O4 5.5(6) . . . . ?
V2 O5 C15 C16 -174.8(3) . . . . ?
O4 C15 C16 O6 -169.7(4) . . . . ?
O5 C15 C16 O6 10.6(5) . . . . ?
O4 C15 C16 C23 -52.8(5) . . . . ?
O5 C15 C16 C23 127.5(4) . . . . ?
O4 C15 C16 C17 69.5(5) . . . . ?
O5 C15 C16 C17 -110.2(4) . . . . ?
O6 C16 C17 C18 -154.0(4) . . . . ?
C23 C16 C17 C18 87.2(5) . . . . ?
C15 C16 C17 C18 -33.9(6) . . . . ?
O6 C16 C17 C22 29.7(6) . . . . ?
C23 C16 C17 C22 -89.1(5) . . . . ?
C15 C16 C17 C22 149.8(4) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
C16 C17 C18 C19 -176.6(5) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C17 0.2(11) . . . . ?
C18 C17 C22 C21 0.4(8) . . . . ?
C16 C17 C22 C21 176.8(6) . . . . ?
O6 C16 C23 C24 -152.5(4) . . . . ?
C15 C16 C23 C24 89.7(5) . . . . ?
C17 C16 C23 C24 -32.2(5) . . . . ?
O6 C16 C23 C28 27.2(5) . . . . ?
C15 C16 C23 C28 -90.6(5) . . . . ?
C17 C16 C23 C28 147.5(4) . . . . ?
C28 C23 C24 C25 -0.9(8) . . . . ?
C16 C23 C24 C25 178.8(5) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
C24 C23 C28 C27 1.4(8) . . . . ?
C16 C23 C28 C27 -178.4(5) . . . . ?
C26 C27 C28 C23 -0.7(10) . . . . ?
V2 O7 C29 O8 1.7(6) . . . . ?
V2 O7 C29 C30 179.3(5) . . . . ?
V2 O7 C29 C30X -172.9(7) . . . . ?
V3 O8 C29 O7 -3.3(6) . . . . ?
V3 O8 C29 C30 179.3(6) . . . . ?
V3 O8 C29 C30X 171.8(7) . . . . ?
O7 C29 C30 O9 -9.3(10) . . . . ?
O8 C29 C30 O9 168.4(7) . . . . ?
O7 C29 C30 C37 111.1(6) . . . . ?
O8 C29 C30 C37 -71.2(9) . . . . ?
O7 C29 C30 C31 -128.0(5) . . . . ?
O8 C29 C30 C31 49.7(8) . . . . ?
O9 C30 C31 C36 86.8(9) . . . . ?
C37 C30 C31 C36 -36.6(11) . . . . ?
C29 C30 C31 C36 -153.6(6) . . . . ?
O9 C30 C31 C32 -82.3(9) . . . . ?
C37 C30 C31 C32 154.2(7) . . . . ?
C29 C30 C31 C32 37.3(9) . . . . ?
C36 C31 C32 C33 -2.6(8) . . . . ?
C30X C31 C32 C33 -179.0(8) . . . . ?
C30 C31 C32 C33 167.2(6) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C32 C33 C34 C35 1.8(10) . . . . ?
C33 C34 C35 C36 -2.5(12) . . . . ?
C34 C35 C36 C31 0.6(12) . . . . ?
C32 C31 C36 C35 1.9(10) . . . . ?
C30X C31 C36 C35 178.7(9) . . . . ?
C30 C31 C36 C35 -167.4(8) . . . . ?
O9 C30 C37 C38 -167.3(11) . . . . ?
C31 C30 C37 C38 -46.5(14) . . . . ?
C29 C30 C37 C38 74.4(12) . . . . ?
O9 C30 C37 C42 13.4(16) . . . . ?
C31 C30 C37 C42 134.2(9) . . . . ?
C29 C30 C37 C42 -104.9(10) . . . . ?
C42 C37 C38 C39 -1.0(16) . . . . ?
C30 C37 C38 C39 179.7(11) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C38 C39 C40 C41 7(3) . . . . ?
C39 C40 C41 C42 -6(3) . . . . ?
C38 C37 C42 C41 2.1(15) . . . . ?
C30 C37 C42 C41 -178.6(11) . . . . ?
C40 C41 C42 C37 1.1(19) . . . . ?
C36 C31 C30X O9X 82.4(11) . . . . ?
C32 C31 C30X O9X -101.2(11) . . . . ?
C36 C31 C30X C37X -38.3(14) . . . . ?
C32 C31 C30X C37X 138.2(11) . . . . ?
C36 C31 C30X C29 -166.0(7) . . . . ?
C32 C31 C30X C29 10.5(13) . . . . ?
O7 C29 C30X O9X 0.6(13) . . . . ?
O8 C29 C30X O9X -174.7(8) . . . . ?
O7 C29 C30X C37X 118.9(9) . . . . ?
O8 C29 C30X C37X -56.4(12) . . . . ?
O7 C29 C30X C31 -112.1(8) . . . . ?
O8 C29 C30X C31 72.5(9) . . . . ?
O9X C30X C37X C38X -167.0(16) . . . . ?
C31 C30X C37X C38X -48(2) . . . . ?
C29 C30X C37X C38X 78(2) . . . . ?
O9X C30X C37X C42X 15(2) . . . . ?
C31 C30X C37X C42X 133.5(14) . . . . ?
C29 C30X C37X C42X -100.5(16) . . . . ?
C42X C37X C38X C39X -3(3) . . . . ?
C30X C37X C38X C39X 179.2(16) . . . . ?
C37X C38X C39X C40X 1(2) . . . . ?
C38X C39X C40X C41X 2(3) . . . . ?
C39X C40X C41X C42X -5(4) . . . . ?
C40X C41X C42X C37X 4(4) . . . . ?
C38X C37X C42X C41X 0(3) . . . . ?
C30X C37X C42X C41X 178(2) . . . . ?
V4 O11 C43 O10 0.6(6) . . . . ?
V4 O11 C43 C44 -178.1(3) . . . . ?
V3 O10 C43 O11 5.6(6) . . . . ?
V3 O10 C43 C44 -175.8(3) . . . . ?
O11 C43 C44 O12 0.4(5) . . . . ?
O10 C43 C44 O12 -178.4(3) . . . . ?
O11 C43 C44 C51 115.4(4) . . . . ?
O10 C43 C44 C51 -63.3(5) . . . . ?
O11 C43 C44 C45 -121.5(4) . . . . ?
O10 C43 C44 C45 59.7(5) . . . . ?
O12 C44 C45 C46 26.5(7) . . . . ?
C51 C44 C45 C46 -90.9(7) . . . . ?
C43 C44 C45 C46 147.5(6) . . . . ?
O12 C44 C45 C50 -160.4(5) . . . . ?
C51 C44 C45 C50 82.2(6) . . . . ?
C43 C44 C45 C50 -39.3(7) . . . . ?
C50 C45 C46 C47 1.0(12) . . . . ?
C44 C45 C46 C47 174.6(8) . . . . ?
C45 C46 C47 C48 2.0(16) . . . . ?
C46 C47 C48 C49 -4.4(16) . . . . ?
C47 C48 C49 C50 3.7(13) . . . . ?
C46 C45 C50 C49 -1.6(9) . . . . ?
C44 C45 C50 C49 -174.9(5) . . . . ?
C48 C49 C50 C45 -0.8(10) . . . . ?
O12 C44 C51 C52 15.6(5) . . . . ?
C45 C44 C51 C52 135.4(5) . . . . ?
C43 C44 C51 C52 -101.0(5) . . . . ?
O12 C44 C51 C56 -167.6(4) . . . . ?
C45 C44 C51 C56 -47.9(5) . . . . ?
C43 C44 C51 C56 75.7(5) . . . . ?
C56 C51 C52 C53 1.4(8) . . . . ?
C44 C51 C52 C53 178.2(5) . . . . ?
C51 C52 C53 C54 0.9(10) . . . . ?
C52 C53 C54 C55 -2.9(10) . . . . ?
C53 C54 C55 C56 2.7(9) . . . . ?
C54 C55 C56 C51 -0.4(8) . . . . ?
C52 C51 C56 C55 -1.6(7) . . . . ?
C44 C51 C56 C55 -178.5(4) . . . . ?
V4 O14 C57 O13 3.5(7) . . . . ?
V4 O14 C57 C58 175.2(3) . . . . ?
V4 O14 C57 C58X -146.4(6) . . . . ?
V3 O13 C57 O14 1.9(7) . . . . ?
V3 O13 C57 C58 -169.4(3) . . . . ?
V3 O13 C57 C58X 153.7(6) . . . . ?
O14 C57 C58 O15 -0.7(6) . . . . ?
O13 C57 C58 O15 171.7(4) . . . . ?
O14 C57 C58 C65 -120.7(5) . . . . ?
O13 C57 C58 C65 51.6(6) . . . . ?
O14 C57 C58 C59 116.8(5) . . . . ?
O13 C57 C58 C59 -70.9(6) . . . . ?
O15 C58 C59 C60 -54.8(8) . . . . ?
C65 C58 C59 C60 63.6(8) . . . . ?
C57 C58 C59 C60 -172.2(6) . . . . ?
O15 C58 C59 C64 117.3(10) . . . . ?
C65 C58 C59 C64 -124.4(10) . . . . ?
C57 C58 C59 C64 -0.1(12) . . . . ?
C64 C59 C60 C61 7.2(15) . . . . ?
C58 C59 C60 C61 179.7(8) . . . . ?
C59 C60 C61 C62 -0.7(16) . . . . ?
C60 C61 C62 C63 2(2) . . . . ?
C61 C62 C63 C64 -10(3) . . . . ?
C60 C59 C64 C63 -13.9(18) . . . . ?
C58 C59 C64 C63 174.1(11) . . . . ?
C62 C63 C64 C59 16(2) . . . . ?
O15 C58 C65 C66 169.1(5) . . . . ?
C59 C58 C65 C66 50.9(7) . . . . ?
C57 C58 C65 C66 -71.0(7) . . . . ?
O15 C58 C65 C70 -12.6(8) . . . . ?
C59 C58 C65 C70 -130.9(6) . . . . ?
C57 C58 C65 C70 107.2(7) . . . . ?
C70 C65 C66 C67 2.1(10) . . . . ?
C58 C65 C66 C67 -179.6(6) . . . . ?
C65 C66 C67 C68 0.2(11) . . . . ?
C66 C67 C68 C69 0.0(13) . . . . ?
C67 C68 C69 C70 -2.5(15) . . . . ?
C66 C65 C70 C69 -4.5(11) . . . . ?
C58 C65 C70 C69 177.2(7) . . . . ?
C68 C69 C70 C65 4.8(15) . . . . ?
O14 C57 C58X O15X 135.5(9) . . . . ?
O13 C57 C58X O15X -19.1(12) . . . . ?
O14 C57 C58X C65X -109.3(10) . . . . ?
O13 C57 C58X C65X 96.2(10) . . . . ?
O14 C57 C58X C59X 11.0(12) . . . . ?
O13 C57 C58X C59X -143.6(9) . . . . ?
O15X C58X C59X C60X -55.5(14) . . . . ?
C65X C58X C59X C60X -168.8(11) . . . . ?
C57 C58X C59X C60X 73.5(13) . . . . ?
O15X C58X C59X C64X 122.5(14) . . . . ?
C65X C58X C59X C64X 9.2(18) . . . . ?
C57 C58X C59X C64X -108.5(13) . . . . ?
C64X C59X C60X C61X 0.4(5) . . . . ?
C58X C59X C60X C61X 178.6(13) . . . . ?
C59X C60X C61X C62X -2.2(6) . . . . ?
C60X C61X C62X C63X 6.6(14) . . . . ?
C61X C62X C63X C64X -8.4(17) . . . . ?
C60X C59X C64X C63X -2.2(12) . . . . ?
C58X C59X C64X C63X 179.7(15) . . . . ?
C62X C63X C64X C59X 6.0(16) . . . . ?
O15X C58X C65X C66X 148.0(19) . . . . ?
C59X C58X C65X C66X -97(2) . . . . ?
C57 C58X C65X C66X 25(2) . . . . ?
O15X C58X C65X C70X -30(2) . . . . ?
C59X C58X C65X C70X 85(2) . . . . ?
C57 C58X C65X C70X -153.4(17) . . . . ?
C70X C65X C66X C67X 2(4) . . . . ?
C58X C65X C66X C67X -176(2) . . . . ?
C65X C66X C67X C68X -3(4) . . . . ?
C66X C67X C68X C69X -1(4) . . . . ?
C67X C68X C69X C70X 7(5) . . . . ?
C66X C65X C70X C69X 3(4) . . . . ?
C58X C65X C70X C69X -178(2) . . . . ?
C68X C69X C70X C65X -8(4) . . . . ?
V1 O16 C71 O17 -6.8(7) . . . . ?
V1 O16 C71 C72 169.1(3) . . . . ?
V4 O17 C71 O16 6.5(7) 3_755 . . . ?
V4 O17 C71 C72 -169.5(3) 3_755 . . . ?
O16 C71 C72 O18 171.4(4) . . . . ?
O17 C71 C72 O18 -12.3(6) . . . . ?
O16 C71 C72 C73 52.4(6) . . . . ?
O17 C71 C72 C73 -131.3(4) . . . . ?
O16 C71 C72 C79 -70.2(5) . . . . ?
O17 C71 C72 C79 106.1(5) . . . . ?
O18 C72 C73 C78 82.4(5) . . . . ?
C71 C72 C73 C78 -156.7(4) . . . . ?
C79 C72 C73 C78 -39.5(6) . . . . ?
O18 C72 C73 C74 -92.1(5) . . . . ?
C71 C72 C73 C74 28.8(6) . . . . ?
C79 C72 C73 C74 146.0(5) . . . . ?
C78 C73 C74 C75 0.4(7) . . . . ?
C72 C73 C74 C75 175.1(5) . . . . ?
C73 C74 C75 C76 1.5(8) . . . . ?
C74 C75 C76 C77 -2.2(8) . . . . ?
C75 C76 C77 C78 1.0(9) . . . . ?
C76 C77 C78 C73 0.9(8) . . . . ?
C74 C73 C78 C77 -1.6(7) . . . . ?
C72 C73 C78 C77 -176.4(5) . . . . ?
O18 C72 C79 C84 -162.9(4) . . . . ?
C73 C72 C79 C84 -43.0(6) . . . . ?
C71 C72 C79 C84 79.0(5) . . . . ?
O18 C72 C79 C80 18.8(7) . . . . ?
C73 C72 C79 C80 138.7(5) . . . . ?
C71 C72 C79 C80 -99.3(6) . . . . ?
C84 C79 C80 C81 -1.8(10) . . . . ?
C72 C79 C80 C81 176.6(7) . . . . ?
C79 C80 C81 C82 2.2(15) . . . . ?
C80 C81 C82 C83 -2.0(16) . . . . ?
C81 C82 C83 C84 1.2(14) . . . . ?
C82 C83 C84 C79 -0.8(10) . . . . ?
C80 C79 C84 C83 1.1(8) . . . . ?
C72 C79 C84 C83 -177.3(5) . . . . ?
V4 O19 C85 C86 -79.7(5) 3_755 . . . ?
V1 O19 C85 C86 86.1(5) . . . . ?
O19 C85 C86 C87 -174.6(4) . . . . ?
V1 O20 C88 C89 -103.4(5) . . . . ?
V4 O20 C88 C89 98.2(6) 3_755 . . . ?
O20 C88 C89 C90 177.4(12) . . . . ?
V1 O20 C88X C89X 106.6(11) . . . . ?
V4 O20 C88X C89X -132.5(9) 3_755 . . . ?
O20 C88X C89X C90X 159.1(16) . . . . ?
V2 O21 C91 C92X -86(2) . . . . ?
V3 O21 C91 C92X 61(2) . . . . ?
V2 O21 C91 C92 118.9(6) . . . . ?
V3 O21 C91 C92 -94.6(6) . . . . ?
O21 C91 C92 C93 -58.1(9) . . . . ?
O21 C91 C92X C93X -159(2) . . . . ?
V2 O22 C94 C95 -97.0(4) . . . . ?
V3 O22 C94 C95 121.9(4) . . . . ?
O22 C94 C95 C96 -61.9(6) . . . . ?
O21 V2 O23 V1 142.26(16) . . . . ?
O22 V2 O23 V1 -136.08(16) . . . . ?
O2 V2 O23 V1 48.79(18) . . . . ?
O5 V2 O23 V1 -40.85(18) . . . . ?
O7 V2 O23 V1 -5.8(7) . . . . ?
V3 V2 O23 V1 -176.51(13) . . . . ?
O21 V2 O23 Na1 -38.01(13) . . . . ?
O22 V2 O23 Na1 43.65(12) . . . . ?
O2 V2 O23 Na1 -131.48(12) . . . . ?
O5 V2 O23 Na1 138.88(11) . . . . ?
O7 V2 O23 Na1 173.9(5) . . . . ?
V3 V2 O23 Na1 3.22(12) . . . . ?
V1 V2 O23 Na1 179.7(2) . . . . ?
O22 V3 O24 V4 142.42(16) . . . . ?
O21 V3 O24 V4 -137.81(17) . . . . ?
O10 V3 O24 V4 48.09(18) . . . . ?
O13 V3 O24 V4 -43.58(18) . . . . ?
V2 V3 O24 V4 -177.04(13) . . . . ?
O22 V3 O24 Na1 -38.74(12) . . . . ?
O21 V3 O24 Na1 41.04(12) . . . . ?
O10 V3 O24 Na1 -133.06(11) . . . . ?
O13 V3 O24 Na1 135.26(12) . . . . ?
V2 V3 O24 Na1 1.80(11) . . . . ?
V4 V3 O24 Na1 178.8(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A N1 0.84 2.14 2.681(12) 121.7 2_645 yes
O9 H9 O7 0.84 1.98 2.484(11) 117.3 . yes
O12 H12A N2 0.84 2.03 2.870(15) 179.6 . yes
O15 H15 O14 0.84 2.09 2.498(5) 109.5 . yes
O18 H18A N2 0.84 2.22 2.956(10) 146.4 3_755 yes
C88X H88C O4 0.99 2.41 2.95(2) 114.1 . yes
C88X H88D O14 0.99 2.40 3.06(2) 124.0 3_755 yes
C91 H91A O13 0.99 2.57 3.101(6) 113.8 . yes
C91 H91B O2 0.99 2.32 3.019(6) 127.1 . yes
C94 H94A O10 0.99 2.47 3.127(5) 123.4 . yes
C94 H94B O5 0.99 2.49 3.065(5) 116.4 . yes

_refine_diff_density_max         1.141
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.091



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2320821'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT601_4                   
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of .        237 Ang**3
RESPONSE: Not squeezed, but this small void could contain a little more
MeCN. This is discussed in the text.
;
_vrf_PLAT214_4                   
;
PROBLEM: Atom C189      (Anion/Solvent) ADP max/min Ratio        5.3 prolat
RESPONSE: In a lower occupancy, disordered MeCN. 
Some ADP restraints have been applied.
;
_vrf_PLAT260_4                   
;
PROBLEM: Large Average Ueq of Residue Including        N4      0.345 Check 
RESPONSE: Part of a 2-fold disordered MeCN. MeCN occupancy issues are
discussed in the text.
;
_vrf_PLAT420_4                   
;
PROBLEM: D-H Bond Without Acceptor  O12      --H12A     .     Please Check 
RESPONSE: H12A points towards a 2-fold disordered MeCN, so may in reality
H-bond to these.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C184 H172 Na0.74 O48 V8, 3.75(C2 H3 N)'
_chemical_formula_sum            'C191.50 H183.25 N3.75 Na0.74 O48 V8'
_chemical_formula_weight         3729.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   21.5339(3)
_cell_length_b                   36.8417(6)
_cell_length_c                   25.4428(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.623(2)
_cell_angle_gamma                90
_cell_volume                     19128.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    58436
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      70.23

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             7739
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    3.794
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Rotating anode'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector 
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_detector_area_resol_mean 10
_diffrn_reflns_number            175601
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.165
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             34845
_reflns_number_gt                23854
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/3 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1796P)²+53.5923P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_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         34845
_refine_ls_number_parameters     2578
_refine_ls_number_restraints     3520
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1059
_refine_ls_wR_factor_ref         0.3239
_refine_ls_wR_factor_gt          0.2963
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.44957(4) 0.26714(3) 0.32091(4) 0.0413(2) Uani 1 1 d . . . . .
V2 V 0.34629(4) 0.20959(3) 0.28237(4) 0.0428(3) Uani 1 1 d . . . . .
V3 V 0.17971(4) 0.20696(3) 0.23606(4) 0.0414(2) Uani 1 1 d . . . . .
V4 V 0.07525(4) 0.26352(3) 0.19492(4) 0.0426(3) Uani 1 1 d . . . . .
V5 V 0.07838(4) 0.35565(3) 0.17678(4) 0.0414(2) Uani 1 1 d . . . . .
V6 V 0.17826(5) 0.41451(3) 0.21611(4) 0.0486(3) Uani 1 1 d . . . . .
V7 V 0.34089(6) 0.41641(3) 0.28902(5) 0.0573(3) Uani 1 1 d . . . . .
V8 V 0.44287(5) 0.35944(3) 0.33043(4) 0.0468(3) Uani 1 1 d . . . . .
O45 O 0.40551(19) 0.31333(11) 0.30813(16) 0.0471(9) Uani 1 1 d . U . . .
O46 O 0.26361(17) 0.23066(12) 0.25852(16) 0.0469(9) Uani 1 1 d . U . . .
O47 O 0.11735(19) 0.31047(11) 0.20341(17) 0.0477(9) Uani 1 1 d . U . . .
O48 O 0.25904(19) 0.39333(13) 0.25323(16) 0.0512(9) Uani 1 1 d . U . . .
O1 O 0.50716(17) 0.22213(12) 0.33481(17) 0.0472(10) Uani 1 1 d D . . . .
O2 O 0.43072(18) 0.17825(12) 0.30804(17) 0.0479(10) Uani 1 1 d D . . . .
C1 C 0.4891(3) 0.18963(17) 0.3276(2) 0.0467(14) Uani 1 1 d D . . . .
C2 C 0.5433(3) 0.16067(17) 0.3419(3) 0.0531(15) Uani 1 1 d D . . . .
O3 O 0.5127(2) 0.12605(13) 0.3256(2) 0.0690(14) Uani 1 1 d D . . . .
H3 H 0.471807 0.128749 0.313326 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5869(3) 0.16749(18) 0.3054(3) 0.0530(16) Uani 1 1 d D . . . .
C4 C 0.5638(3) 0.1583(3) 0.2497(3) 0.080(2) Uani 1 1 d D . . . .
H4 H 0.522227 0.146952 0.235230 0.095 Uiso 1 1 calc R U . . .
C5 C 0.6001(4) 0.1654(3) 0.2147(3) 0.085(3) Uani 1 1 d D . . . .
H5 H 0.583930 0.158496 0.176760 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6602(3) 0.1825(2) 0.2354(3) 0.070(2) Uani 1 1 d D . . . .
H6 H 0.685715 0.187148 0.211820 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6829(3) 0.1927(2) 0.2901(3) 0.0609(18) Uani 1 1 d D . . . .
H7 H 0.723818 0.204789 0.304121 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6463(3) 0.18550(19) 0.3254(3) 0.0572(17) Uani 1 1 d D . . . .
H8 H 0.662181 0.192937 0.363116 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5776(3) 0.16017(18) 0.4039(3) 0.0551(17) Uani 1 1 d D . . . .
C10 C 0.5876(4) 0.1275(2) 0.4333(3) 0.074(2) Uani 1 1 d D . . . .
H10 H 0.574086 0.105387 0.413818 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6173(4) 0.1269(3) 0.4908(4) 0.087(3) Uani 1 1 d D . . . .
H11 H 0.622404 0.104400 0.510008 0.105 Uiso 1 1 calc R U . . .
C12 C 0.6390(4) 0.1580(3) 0.5195(3) 0.084(3) Uani 1 1 d D . . . .
H12 H 0.660282 0.157270 0.558479 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6299(4) 0.1906(3) 0.4918(3) 0.080(3) Uani 1 1 d D . . . .
H13 H 0.644588 0.212552 0.511350 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5989(3) 0.1911(2) 0.4344(3) 0.066(2) Uani 1 1 d D . . . .
H14 H 0.592327 0.213780 0.415710 0.079 Uiso 1 1 calc R U . . .
O4 O 0.31766(17) 0.17392(12) 0.32878(16) 0.0459(10) Uani 1 1 d D . . . .
O5 O 0.20830(17) 0.17197(11) 0.30226(16) 0.0449(9) Uani 1 1 d D . . . .
C15 C 0.2642(2) 0.16108(15) 0.3310(2) 0.0386(12) Uani 1 1 d D . . . .
C16 C 0.2705(2) 0.13082(16) 0.3735(2) 0.0432(13) Uani 1 1 d D . . . .
O6 O 0.20806(18) 0.12322(12) 0.37870(18) 0.0502(10) Uani 1 1 d D . . . .
H6A H 0.180156 0.121515 0.347009 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2980(3) 0.09634(18) 0.3541(3) 0.0614(16) Uani 1 1 d D U . . .
C18 C 0.2916(5) 0.0637(2) 0.3782(5) 0.102(3) Uani 1 1 d D U . . .
H18 H 0.268111 0.062891 0.404079 0.122 Uiso 1 1 calc R U . . .
C19 C 0.3186(6) 0.0320(2) 0.3655(6) 0.125(3) Uani 1 1 d D U . . .
H19 H 0.319258 0.010566 0.386489 0.150 Uiso 1 1 calc R U . . .
C20 C 0.3443(7) 0.0315(3) 0.3229(6) 0.133(4) Uani 1 1 d D U . . .
H20 H 0.353730 0.009213 0.308308 0.159 Uiso 1 1 calc R U . . .
C21 C 0.3563(7) 0.0639(3) 0.3016(5) 0.127(3) Uani 1 1 d D U . . .
H21 H 0.381367 0.064367 0.276877 0.153 Uiso 1 1 calc R U . . .
C22 C 0.3322(5) 0.0961(3) 0.3157(4) 0.097(3) Uani 1 1 d D U . . .
H22 H 0.338924 0.118239 0.299096 0.117 Uiso 1 1 calc R U . . .
C23 C 0.3142(3) 0.14389(18) 0.4295(2) 0.0514(14) Uani 1 1 d D U . . .
C24 C 0.3820(3) 0.1413(2) 0.4434(3) 0.075(2) Uani 1 1 d D U . . .
H24 H 0.400679 0.129378 0.418942 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4230(4) 0.1561(3) 0.4932(3) 0.092(3) Uani 1 1 d D U . . .
H25 H 0.469226 0.155407 0.501628 0.111 Uiso 1 1 calc R U . . .
C26 C 0.3954(4) 0.1715(3) 0.5298(3) 0.094(3) Uani 1 1 d D U . . .
H26 H 0.422685 0.179777 0.564914 0.113 Uiso 1 1 calc R U . . .
C27 C 0.3290(4) 0.1751(3) 0.5157(3) 0.081(2) Uani 1 1 d D U . . .
H27 H 0.310103 0.186611 0.540312 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2890(3) 0.1615(2) 0.4646(3) 0.0614(16) Uani 1 1 d D U . . .
H28 H 0.242920 0.164725 0.454424 0.074 Uiso 1 1 calc R U . . .
O7 O 0.32182(18) 0.17327(12) 0.21791(17) 0.0471(10) Uani 1 1 d . . . . .
O8 O 0.21183(17) 0.17102(12) 0.19074(16) 0.0452(9) Uani 1 1 d . . . . .
C29 C 0.2668(3) 0.16057(17) 0.1884(2) 0.0441(13) Uani 1 1 d . . . . .
C30 C 0.2667(4) 0.1317(2) 0.1460(3) 0.0588(17) Uani 1 1 d . . . . .
O9 O 0.3308(3) 0.12659(18) 0.1449(2) 0.0785(16) Uani 1 1 d . . . . .
H9 H 0.357165 0.128191 0.177310 0.094 Uiso 1 1 calc R U . . .
C31 C 0.2387(6) 0.0958(3) 0.1603(4) 0.107(3) Uani 1 1 d D U . . .
C32 C 0.1930(7) 0.0929(3) 0.1874(6) 0.128(4) Uani 1 1 d D U . . .
H32 H 0.176940 0.114330 0.199182 0.154 Uiso 1 1 calc R U . . .
C33 C 0.1691(9) 0.0587(4) 0.1982(8) 0.170(5) Uani 1 1 d D U . . .
H33 H 0.138895 0.057532 0.218411 0.204 Uiso 1 1 calc R U . . .
C34 C 0.1892(10) 0.0281(4) 0.1799(9) 0.197(5) Uani 1 1 d D U . . .
H34 H 0.165932 0.006040 0.178227 0.236 Uiso 1 1 calc R U . . .
C35 C 0.2440(10) 0.0295(3) 0.1635(8) 0.187(5) Uani 1 1 d D U . . .
H35 H 0.268336 0.008129 0.162728 0.225 Uiso 1 1 calc R U . . .
C36 C 0.2637(9) 0.0635(3) 0.1479(6) 0.155(4) Uani 1 1 d D U . . .
H36 H 0.294654 0.064088 0.128428 0.186 Uiso 1 1 calc R U . . .
C37 C 0.2234(4) 0.1438(2) 0.0884(3) 0.0699(18) Uani 1 1 d D U . . .
C38 C 0.1553(4) 0.1400(3) 0.0708(4) 0.095(3) Uani 1 1 d D U . . .
H38 H 0.135552 0.127716 0.094224 0.114 Uiso 1 1 calc R U . . .
C39 C 0.1156(5) 0.1535(4) 0.0204(4) 0.118(3) Uani 1 1 d D U . . .
H39 H 0.069284 0.151578 0.009783 0.142 Uiso 1 1 calc R U . . .
C40 C 0.1459(5) 0.1699(4) -0.0136(4) 0.123(3) Uani 1 1 d D U . . .
H40 H 0.119728 0.177036 -0.049762 0.147 Uiso 1 1 calc R U . . .
C41 C 0.2112(5) 0.1762(3) 0.0023(4) 0.109(3) Uani 1 1 d D U . . .
H41 H 0.230392 0.189335 -0.020721 0.131 Uiso 1 1 calc R U . . .
C42 C 0.2498(4) 0.1624(3) 0.0542(3) 0.085(2) Uani 1 1 d D U . . .
H42 H 0.295834 0.166190 0.065807 0.102 Uiso 1 1 calc R U . . .
O10 O 0.09764(18) 0.17496(12) 0.21252(18) 0.0492(10) Uani 1 1 d . U . . .
O11 O 0.01961(18) 0.21757(13) 0.18366(19) 0.0529(10) Uani 1 1 d . U . . .
C43 C 0.0389(3) 0.18516(19) 0.1914(3) 0.0516(13) Uani 1 1 d . U . . .
O12 O 0.0188(2) 0.12145(16) 0.1881(3) 0.0917(18) Uani 1 1 d . U . . .
H12A H -0.008306 0.105529 0.190000 0.110 Uiso 1 1 calc R U . . .
C44 C -0.0136(3) 0.1557(2) 0.1749(4) 0.0696(14) Uani 1 1 d . U . . .
C45 C -0.0469(3) 0.1587(2) 0.1116(4) 0.0810(18) Uani 1 1 d D U . . .
C46 C -0.0818(4) 0.1887(3) 0.0875(4) 0.094(2) Uani 1 1 d D U . . .
H46 H -0.085448 0.208081 0.111002 0.113 Uiso 1 1 calc R U . . .
C47 C -0.1122(5) 0.1926(3) 0.0307(5) 0.106(3) Uani 1 1 d D U . . .
H47 H -0.137812 0.213415 0.015921 0.127 Uiso 1 1 calc R U . . .
C48 C -0.1042(7) 0.1665(4) -0.0017(6) 0.140(4) Uani 1 1 d D U . . .
H48 H -0.123590 0.169188 -0.040673 0.168 Uiso 1 1 calc R U . . .
C49 C -0.0706(7) 0.1369(5) 0.0176(5) 0.154(4) Uani 1 1 d D U . . .
H49 H -0.067638 0.118221 -0.007209 0.184 Uiso 1 1 calc R U . . .
C50 C -0.0393(6) 0.1330(4) 0.0744(5) 0.135(4) Uani 1 1 d D U . . .
H50 H -0.012390 0.112410 0.087803 0.162 Uiso 1 1 calc R U . . .
C51 C -0.0596(3) 0.1599(2) 0.2112(4) 0.0854(17) Uani 0.623(10) 1 d D U P A 1
C52 C -0.0354(4) 0.1705(3) 0.2665(4) 0.107(2) Uani 0.623(10) 1 d D U P A 1
H52 H 0.008700 0.178551 0.281397 0.128 Uiso 0.623(10) 1 calc R U P A 1
C53 C -0.0758(7) 0.1693(4) 0.3006(6) 0.112(3) Uani 0.623(10) 1 d D U P A 1
H53 H -0.059095 0.176349 0.338427 0.135 Uiso 0.623(10) 1 calc R U P A 1
C54 C -0.1389(6) 0.1578(4) 0.2788(6) 0.107(4) Uani 0.623(10) 1 d D U P A 1
H54 H -0.165845 0.157377 0.301900 0.128 Uiso 0.623(10) 1 calc R U P A 1
C55 C -0.1651(6) 0.1469(4) 0.2244(6) 0.091(3) Uani 0.623(10) 1 d D U P A 1
H55 H -0.209228 0.138843 0.209617 0.109 Uiso 0.623(10) 1 calc R U P A 1
C56 C -0.1228(5) 0.1483(3) 0.1916(5) 0.092(3) Uani 0.623(10) 1 d D U P A 1
H56 H -0.139457 0.140687 0.154026 0.110 Uiso 0.623(10) 1 calc R U P A 1
C51X C -0.0596(3) 0.1599(2) 0.2112(4) 0.0854(17) Uani 0.377(10) 1 d D U P A 2
C52X C -0.0354(4) 0.1705(3) 0.2665(4) 0.107(2) Uani 0.377(10) 1 d D U P A 2
H52X H 0.009989 0.176262 0.279962 0.128 Uiso 0.377(10) 1 calc R U P A 2
C53X C -0.0695(10) 0.1736(11) 0.3046(8) 0.107(4) Uani 0.377(10) 1 d D U P A 2
H53X H -0.048748 0.170566 0.343315 0.129 Uiso 0.377(10) 1 calc R U P A 2
C54X C -0.1353(9) 0.1813(9) 0.2824(8) 0.098(4) Uani 0.377(10) 1 d D U P A 2
H54X H -0.163043 0.184169 0.304538 0.118 Uiso 0.377(10) 1 calc R U P A 2
C55X C -0.1575(9) 0.1846(7) 0.2259(8) 0.093(4) Uani 0.377(10) 1 d D U P A 2
H55X H -0.202395 0.190344 0.208294 0.111 Uiso 0.377(10) 1 calc R U P A 2
C56X C -0.1173(8) 0.1800(7) 0.1927(8) 0.086(3) Uani 0.377(10) 1 d D U P A 2
H56X H -0.129604 0.190687 0.156826 0.103 Uiso 0.377(10) 1 calc R U P A 2
O13 O 0.01854(17) 0.27661(12) 0.11583(17) 0.0469(10) Uani 1 1 d . . . . .
O14 O 0.03456(17) 0.33489(12) 0.10046(16) 0.0430(9) Uani 1 1 d . . . . .
C57 C 0.0136(2) 0.30383(17) 0.0852(2) 0.0409(13) Uani 1 1 d . . . . .
C58 C -0.0219(3) 0.29775(17) 0.0230(2) 0.0439(13) Uani 1 1 d . . . . .
O15 O -0.0263(3) 0.25995(13) 0.0114(2) 0.0635(12) Uani 1 1 d . . . . .
H15 H -0.027964 0.248502 0.039475 0.076 Uiso 1 1 calc R U . . .
C59 C 0.0182(3) 0.31514(17) -0.0102(2) 0.0492(13) Uani 1 1 d D U . . .
C60 C 0.0135(3) 0.3519(2) -0.0211(3) 0.0588(15) Uani 1 1 d D U . . .
H60 H -0.015865 0.366454 -0.009071 0.071 Uiso 1 1 calc R U . . .
C61 C 0.0520(3) 0.3677(3) -0.0497(3) 0.079(2) Uani 1 1 d D U . . .
H61 H 0.049399 0.393122 -0.056664 0.095 Uiso 1 1 calc R U . . .
C62 C 0.0935(4) 0.3466(3) -0.0677(3) 0.085(2) Uani 1 1 d D U . . .
H62 H 0.118229 0.357308 -0.088637 0.102 Uiso 1 1 calc R U . . .
C63 C 0.0995(4) 0.3106(3) -0.0560(3) 0.081(2) Uani 1 1 d D U . . .
H63 H 0.129844 0.296482 -0.067359 0.097 Uiso 1 1 calc R U . . .
C64 C 0.0616(3) 0.2942(2) -0.0274(3) 0.0615(15) Uani 1 1 d D U . . .
H64 H 0.065493 0.268875 -0.019869 0.074 Uiso 1 1 calc R U . . .
C65 C -0.0914(3) 0.31317(19) 0.0070(2) 0.0511(15) Uani 1 1 d D U . . .
C66 C -0.1209(3) 0.3222(3) 0.0455(3) 0.092(3) Uani 1 1 d D U . . .
H66 H -0.096505 0.321184 0.083844 0.111 Uiso 1 1 calc R U . . .
C67 C -0.1863(4) 0.3329(4) 0.0290(4) 0.113(3) Uani 1 1 d D U . . .
H67 H -0.206923 0.338087 0.056035 0.136 Uiso 1 1 calc R U . . .
C68 C -0.2209(3) 0.3360(3) -0.0264(3) 0.087(2) Uani 1 1 d D U . . .
H68 H -0.265177 0.343900 -0.037741 0.104 Uiso 1 1 calc R U . . .
C69 C -0.1916(3) 0.3278(2) -0.0648(3) 0.0647(18) Uani 1 1 d D U . . .
H69 H -0.215256 0.330099 -0.103185 0.078 Uiso 1 1 calc R U . . .
C70 C -0.1276(3) 0.3161(2) -0.0480(3) 0.0564(15) Uani 1 1 d D U . . .
H70 H -0.107936 0.309850 -0.075303 0.068 Uiso 1 1 calc R U . . .
O16 O 0.00547(18) 0.28367(13) 0.22493(18) 0.0519(11) Uani 1 1 d . . . . .
O17 O -0.00131(17) 0.34209(12) 0.19905(16) 0.0458(10) Uani 1 1 d . . . . .
C71 C -0.0207(3) 0.31468(18) 0.2180(2) 0.0459(14) Uani 1 1 d . . . . .
C72 C -0.0827(3) 0.32039(19) 0.2352(3) 0.0514(16) Uani 1 1 d . . . . .
O18 O -0.0997(2) 0.35750(14) 0.2292(2) 0.0677(14) Uani 1 1 d . . . . .
H18A H -0.083763 0.367106 0.206467 0.081 Uiso 1 1 calc R U . . .
C73 C -0.1408(3) 0.2981(2) 0.1996(3) 0.0660(17) Uani 1 1 d D U . . .
C74 C -0.2020(3) 0.3089(3) 0.1959(4) 0.098(3) Uani 1 1 d D U . . .
H74 H -0.207306 0.330038 0.215394 0.117 Uiso 1 1 calc R U . . .
C75 C -0.2567(4) 0.2904(3) 0.1652(4) 0.105(3) Uani 1 1 d D U . . .
H75 H -0.298542 0.298361 0.165590 0.126 Uiso 1 1 calc R U . . .
C76 C -0.2531(4) 0.2628(4) 0.1360(6) 0.137(4) Uani 1 1 d D U . . .
H76 H -0.291188 0.249477 0.116335 0.164 Uiso 1 1 calc R U . . .
C77 C -0.1957(5) 0.2535(5) 0.1342(8) 0.191(5) Uani 1 1 d D U . . .
H77 H -0.192709 0.233953 0.110783 0.229 Uiso 1 1 calc R U . . .
C78 C -0.1388(4) 0.2709(4) 0.1647(6) 0.157(5) Uani 1 1 d D U . . .
H78 H -0.098010 0.263620 0.161138 0.188 Uiso 1 1 calc R U . . .
C79 C -0.0641(3) 0.3106(2) 0.2972(3) 0.0616(15) Uani 1 1 d D U . . .
C80 C -0.0467(4) 0.3378(3) 0.3353(3) 0.083(2) Uani 1 1 d D U . . .
H80 H -0.046023 0.362169 0.323379 0.100 Uiso 1 1 calc R U . . .
C81 C -0.0296(5) 0.3299(3) 0.3921(4) 0.108(3) Uani 1 1 d D U . . .
H81 H -0.020607 0.349026 0.418536 0.129 Uiso 1 1 calc R U . . .
C82 C -0.0261(5) 0.2953(3) 0.4089(4) 0.101(3) Uani 1 1 d D U . . .
H82 H -0.011769 0.290124 0.447474 0.122 Uiso 1 1 calc R U . . .
C83 C -0.0421(4) 0.2676(3) 0.3727(4) 0.086(2) Uani 1 1 d D U . . .
H83 H -0.040430 0.243280 0.385480 0.103 Uiso 1 1 calc R U . . .
C84 C -0.0619(3) 0.2753(2) 0.3144(3) 0.0734(17) Uani 1 1 d D U . . .
H84 H -0.073349 0.256099 0.288123 0.088 Uiso 1 1 calc R U . . .
O19 O 0.02199(19) 0.40021(12) 0.14693(17) 0.0494(10) Uani 1 1 d . . . . .
O20 O 0.0964(2) 0.44507(12) 0.17702(18) 0.0538(11) Uani 1 1 d . . . . .
C85 C 0.0395(3) 0.4324(2) 0.1521(3) 0.0517(15) Uani 1 1 d . . . . .
C86 C -0.0130(3) 0.4616(2) 0.1246(3) 0.0624(18) Uani 1 1 d . . . . .
O21 O 0.0175(3) 0.49507(13) 0.1243(2) 0.0685(13) Uani 1 1 d . . . . .
H21A H 0.054031 0.495330 0.149461 0.082 Uiso 1 1 calc R U . . .
C87 C -0.0445(3) 0.4499(2) 0.0642(4) 0.0736(18) Uani 1 1 d D U . . .
C88 C -0.0140(5) 0.4587(3) 0.0253(4) 0.092(2) Uani 1 1 d D U . . .
H88 H 0.026429 0.471517 0.036851 0.111 Uiso 1 1 calc R U . . .
C89 C -0.0412(7) 0.4493(3) -0.0299(4) 0.121(3) Uani 1 1 d D U . . .
H89 H -0.021164 0.456308 -0.056585 0.146 Uiso 1 1 calc R U . . .
C90 C -0.0994(6) 0.4291(3) -0.0451(5) 0.134(4) Uani 1 1 d D U . . .
H90 H -0.118791 0.421941 -0.082673 0.161 Uiso 1 1 calc R U . . .
C91 C -0.1296(6) 0.4191(3) -0.0057(6) 0.135(4) Uani 1 1 d D U . . .
H91 H -0.168730 0.405171 -0.016446 0.162 Uiso 1 1 calc R U . . .
C92 C -0.1020(4) 0.4298(3) 0.0481(5) 0.105(3) Uani 1 1 d D U . . .
H92 H -0.122366 0.423298 0.074829 0.126 Uiso 1 1 calc R U . . .
C93 C -0.0609(5) 0.4655(3) 0.1554(5) 0.111(3) Uani 1 1 d D U . . .
C94 C -0.0621(7) 0.4440(4) 0.1992(7) 0.163(4) Uani 1 1 d D U . . .
H94 H -0.030042 0.425426 0.211183 0.195 Uiso 1 1 calc R U . . .
C95 C -0.1092(9) 0.4481(4) 0.2276(8) 0.194(5) Uani 1 1 d D U . . .
H95 H -0.110920 0.431929 0.256191 0.233 Uiso 1 1 calc R U . . .
C96 C -0.1514(8) 0.4764(4) 0.2117(8) 0.181(5) Uani 1 1 d D U . . .
H96 H -0.185391 0.479229 0.227741 0.217 Uiso 1 1 calc R U . . .
C97 C -0.1462(6) 0.5003(4) 0.1743(6) 0.148(4) Uani 1 1 d D U . . .
H97 H -0.174921 0.520562 0.165029 0.177 Uiso 1 1 calc R U . . .
C98 C -0.0986(5) 0.4956(3) 0.1489(5) 0.117(3) Uani 1 1 d D U . . .
H98 H -0.092187 0.514457 0.125702 0.140 Uiso 1 1 calc R U . . .
O22 O 0.22010(19) 0.44747(11) 0.17362(17) 0.0479(10) Uani 1 1 d . . . . .
O23 O 0.3255(2) 0.45196(13) 0.2252(2) 0.0628(12) Uani 1 1 d . . . . .
C99 C 0.2776(3) 0.45899(17) 0.1833(3) 0.0508(15) Uani 1 1 d . . . . .
C100 C 0.2904(3) 0.48451(19) 0.1407(3) 0.0526(15) Uani 1 1 d . . . . .
O24 O 0.3588(2) 0.48257(17) 0.1461(3) 0.0779(16) Uani 1 1 d . . . . .
H24A H 0.381309 0.485781 0.179475 0.093 Uiso 1 1 calc R U . . .
C101 C 0.2520(3) 0.47077(17) 0.0820(3) 0.0506(15) Uani 1 1 d . . . . .
C102 C 0.1900(3) 0.48323(19) 0.0540(3) 0.0570(16) Uani 1 1 d . . . . .
H102 H 0.170333 0.501288 0.070130 0.068 Uiso 1 1 calc R U . . .
C103 C 0.1565(4) 0.4694(2) 0.0022(3) 0.0645(18) Uani 1 1 d . . . . .
H103 H 0.114214 0.478594 -0.017547 0.077 Uiso 1 1 calc R U . . .
C104 C 0.1833(4) 0.4427(2) -0.0209(3) 0.0666(19) Uani 1 1 d . . . . .
H104 H 0.159921 0.433247 -0.056466 0.080 Uiso 1 1 calc R U . . .
C105 C 0.2431(5) 0.4298(2) 0.0071(4) 0.082(3) Uani 1 1 d . . . . .
H105 H 0.261586 0.410949 -0.008560 0.098 Uiso 1 1 calc R U . . .
C106 C 0.2776(4) 0.4436(2) 0.0580(3) 0.069(2) Uani 1 1 d . . . . .
H106 H 0.319939 0.434226 0.077087 0.082 Uiso 1 1 calc R U . . .
C107 C 0.2734(3) 0.52344(19) 0.1519(3) 0.0560(16) Uani 1 1 d . . . . .
C108 C 0.2286(5) 0.5311(2) 0.1779(4) 0.079(2) Uani 1 1 d . . . . .
H108 H 0.204924 0.512016 0.187830 0.095 Uiso 1 1 calc R U . . .
C109 C 0.2175(6) 0.5673(3) 0.1899(5) 0.101(3) Uani 1 1 d . . . . .
H109 H 0.187216 0.572796 0.208930 0.121 Uiso 1 1 calc R U . . .
C110 C 0.2509(6) 0.5945(2) 0.1740(4) 0.095(3) Uani 1 1 d . . . . .
H110 H 0.245194 0.618868 0.183830 0.114 Uiso 1 1 calc R U . . .
C111 C 0.2909(6) 0.5875(3) 0.1453(4) 0.095(3) Uani 1 1 d . . . . .
H111 H 0.310499 0.606791 0.131362 0.114 Uiso 1 1 calc R U . . .
C112 C 0.3035(4) 0.5524(2) 0.1359(4) 0.080(2) Uani 1 1 d . . . . .
H112 H 0.334684 0.547655 0.117445 0.096 Uiso 1 1 calc R U . . .
O25 O 0.1911(2) 0.45271(13) 0.27621(19) 0.0602(12) Uani 1 1 d . . . . .
O26 O 0.2963(3) 0.44944(14) 0.3288(2) 0.0730(15) Uani 1 1 d . . . . .
C113 C 0.2391(4) 0.4612(2) 0.3176(3) 0.0659(19) Uani 1 1 d . . . . .
C114 C 0.2273(5) 0.4884(3) 0.3584(4) 0.097(3) Uani 1 1 d . . . . .
O27 O 0.1600(4) 0.4933(3) 0.3457(4) 0.172(5) Uani 1 1 d . . . . .
H27A H 0.144887 0.502890 0.314222 0.206 Uiso 1 1 calc R U . . .
C115 C 0.2644(8) 0.5246(3) 0.3571(4) 0.132(4) Uani 1 1 d D U . . .
C116 C 0.2469(11) 0.5519(3) 0.3822(7) 0.201(5) Uani 1 1 d D U . . .
H116 H 0.216567 0.548686 0.401910 0.241 Uiso 1 1 calc R U . . .
C117 C 0.2741(13) 0.5859(4) 0.3792(9) 0.233(6) Uani 1 1 d D U . . .
H117 H 0.255248 0.606573 0.390415 0.280 Uiso 1 1 calc R U . . .
C118 C 0.3278(11) 0.5910(4) 0.3604(8) 0.203(6) Uani 1 1 d D U . . .
H118 H 0.355245 0.611775 0.369018 0.244 Uiso 1 1 calc R U . . .
C119 C 0.3365(9) 0.5639(3) 0.3293(7) 0.166(4) Uani 1 1 d D U . . .
H119 H 0.364619 0.566649 0.307479 0.199 Uiso 1 1 calc R U . . .
C120 C 0.3036(7) 0.5310(3) 0.3291(6) 0.135(4) Uani 1 1 d D U . . .
H120 H 0.310778 0.511983 0.306552 0.162 Uiso 1 1 calc R U . . .
C121 C 0.2533(5) 0.4699(3) 0.4165(4) 0.088(2) Uani 1 1 d D U . . .
C122 C 0.2129(6) 0.4480(3) 0.4331(4) 0.112(3) Uani 1 1 d D U . . .
H122 H 0.168550 0.445264 0.410422 0.134 Uiso 1 1 calc R U . . .
C123 C 0.2360(7) 0.4294(4) 0.4835(5) 0.136(4) Uani 1 1 d D U . . .
H123 H 0.206331 0.415620 0.496266 0.163 Uiso 1 1 calc R U . . .
C124 C 0.3019(6) 0.4307(4) 0.5153(5) 0.127(3) Uani 1 1 d D U . . .
H124 H 0.318121 0.416251 0.547767 0.152 Uiso 1 1 calc R U . . .
C125 C 0.3436(6) 0.4535(3) 0.4987(4) 0.114(3) Uani 1 1 d D U . . .
H125 H 0.388124 0.456394 0.520902 0.137 Uiso 1 1 calc R U . . .
C126 C 0.3184(5) 0.4720(3) 0.4489(4) 0.097(2) Uani 1 1 d D U . . .
H126 H 0.347168 0.486672 0.436530 0.117 Uiso 1 1 calc R U . . .
O28 O 0.4208(3) 0.44816(15) 0.3247(3) 0.095(2) Uani 1 1 d D U . . .
O29 O 0.4987(2) 0.40559(14) 0.3529(2) 0.0670(12) Uani 1 1 d D U . . .
C127 C 0.4789(4) 0.4376(2) 0.3448(4) 0.100(3) Uani 1 1 d D U . . .
C128 C 0.5264(4) 0.4687(3) 0.3677(5) 0.139(3) Uani 1 1 d D U . . .
O30 O 0.4964(11) 0.4931(6) 0.3987(10) 0.212(6) Uani 0.5 1 d D U P B 1
H30 H 0.461362 0.501616 0.377097 0.254 Uiso 0.5 1 calc R U P B 1
C129 C 0.5959(7) 0.4575(5) 0.3970(9) 0.163(5) Uani 0.5 1 d D U P B 1
C130 C 0.6490(8) 0.4752(6) 0.3891(10) 0.180(6) Uani 0.5 1 d D U P B 1
H130 H 0.644530 0.487447 0.355294 0.216 Uiso 0.5 1 calc R U P B 1
C131 C 0.7093(9) 0.4747(6) 0.4316(11) 0.179(7) Uani 0.5 1 d D U P B 1
H131 H 0.745748 0.486861 0.426345 0.215 Uiso 0.5 1 calc R U P B 1
C132 C 0.7165(10) 0.4575(6) 0.4796(11) 0.175(7) Uani 0.5 1 d D U P B 1
H132 H 0.757800 0.457378 0.507988 0.210 Uiso 0.5 1 calc R U P B 1
C133 C 0.6641(10) 0.4401(6) 0.4876(9) 0.165(7) Uani 0.5 1 d D U P B 1
H133 H 0.669277 0.427970 0.521721 0.198 Uiso 0.5 1 calc R U P B 1
C134 C 0.6045(9) 0.4399(5) 0.4470(9) 0.163(6) Uani 0.5 1 d D U P B 1
H134 H 0.568648 0.427621 0.453137 0.196 Uiso 0.5 1 calc R U P B 1
C135 C 0.5187(8) 0.4991(4) 0.3270(8) 0.161(5) Uani 0.5 1 d D U P B 1
C136 C 0.4693(10) 0.5119(6) 0.2842(8) 0.185(6) Uani 0.5 1 d D U P B 1
H136 H 0.432816 0.496278 0.269344 0.222 Uiso 0.5 1 calc R U P B 1
C137 C 0.4663(10) 0.5461(6) 0.2590(9) 0.184(7) Uani 0.5 1 d D U P B 1
H137 H 0.429744 0.553542 0.228665 0.221 Uiso 0.5 1 calc R U P B 1
C138 C 0.5190(10) 0.5677(6) 0.2810(10) 0.161(7) Uani 0.5 1 d D U P B 1
H138 H 0.520163 0.591190 0.265805 0.194 Uiso 0.5 1 calc R U P B 1
C139 C 0.5705(10) 0.5561(5) 0.3247(10) 0.176(8) Uani 0.5 1 d D U P B 1
H139 H 0.606637 0.572026 0.339489 0.212 Uiso 0.5 1 calc R U P B 1
C140 C 0.5724(9) 0.5216(5) 0.3490(9) 0.155(6) Uani 0.5 1 d D U P B 1
H140 H 0.608984 0.513969 0.379193 0.186 Uiso 0.5 1 calc R U P B 1
O30X O 0.5935(6) 0.4526(5) 0.3760(8) 0.151(4) Uani 0.5 1 d D U P B -2
H30X H 0.589737 0.433651 0.356899 0.181 Uiso 0.5 1 calc R U P B -2
C29X C 0.5247(9) 0.4790(5) 0.4254(6) 0.157(5) Uani 0.5 1 d D U P B -2
C30X C 0.4820(9) 0.5068(5) 0.4300(10) 0.175(7) Uani 0.5 1 d D U P B -2
H30A H 0.461902 0.521561 0.398500 0.210 Uiso 0.5 1 calc R U P B -2
C31X C 0.4680(12) 0.5136(7) 0.4787(11) 0.182(8) Uani 0.5 1 d D U P B -2
H31X H 0.438962 0.532580 0.480683 0.219 Uiso 0.5 1 calc R U P B -2
C32X C 0.4971(13) 0.4924(8) 0.5232(11) 0.186(8) Uani 0.5 1 d D U P B -2
H32X H 0.487877 0.496838 0.556768 0.223 Uiso 0.5 1 calc R U P B -2
C33X C 0.5394(12) 0.4647(6) 0.5220(9) 0.178(7) Uani 0.5 1 d D U P B -2
H33X H 0.559090 0.450233 0.553885 0.214 Uiso 0.5 1 calc R U P B -2
C34X C 0.5525(10) 0.4583(5) 0.4724(8) 0.166(6) Uani 0.5 1 d D U P B -2
H34X H 0.581482 0.439174 0.471020 0.199 Uiso 0.5 1 calc R U P B -2
C35X C 0.5313(9) 0.4863(5) 0.3164(7) 0.163(4) Uani 0.5 1 d D U P B -2
C36X C 0.5060(9) 0.5058(6) 0.2701(9) 0.181(5) Uani 0.5 1 d D U P B -2
H36X H 0.485504 0.527858 0.274514 0.218 Uiso 0.5 1 calc R U P B -2
C37X C 0.5056(10) 0.4982(8) 0.2157(10) 0.204(7) Uani 0.5 1 d D U P B -2
H37X H 0.485922 0.514445 0.186081 0.245 Uiso 0.5 1 calc R U P B -2
C38X C 0.5345(12) 0.4664(8) 0.2067(11) 0.200(7) Uani 0.5 1 d D U P B -2
H38X H 0.535045 0.460058 0.170648 0.240 Uiso 0.5 1 calc R U P B -2
C39X C 0.5623(11) 0.4443(7) 0.2513(12) 0.195(7) Uani 0.5 1 d D U P B -2
H39X H 0.582838 0.422293 0.246608 0.234 Uiso 0.5 1 calc R U P B -2
C40X C 0.5603(10) 0.4542(6) 0.3028(10) 0.169(5) Uani 0.5 1 d D U P B -2
H40X H 0.580249 0.437967 0.332494 0.203 Uiso 0.5 1 calc R U P B -2
O31 O 0.4899(2) 0.34207(13) 0.40873(17) 0.0512(10) Uani 1 1 d . . . . .
O32 O 0.50622(18) 0.28303(12) 0.39906(16) 0.0452(9) Uani 1 1 d . . . . .
C142 C 0.5124(3) 0.31160(18) 0.4265(2) 0.0448(14) Uani 1 1 d . . . . .
O33 O 0.5606(4) 0.27159(17) 0.5030(2) 0.0937(18) Uani 1 1 d . U . . .
H33A H 0.549119 0.258973 0.473996 0.112 Uiso 1 1 calc R U . . .
C143 C 0.5530(3) 0.3087(2) 0.4888(3) 0.0608(15) Uani 1 1 d . U . . .
C144 C 0.6198(3) 0.3249(2) 0.4984(3) 0.0763(17) Uani 1 1 d D U . . .
C145 C 0.6346(4) 0.3489(4) 0.4634(4) 0.116(3) Uani 1 1 d D U . . .
H145 H 0.600814 0.357640 0.431946 0.140 Uiso 1 1 calc R U . . .
C146 C 0.6995(5) 0.3609(5) 0.4736(6) 0.156(4) Uani 1 1 d D U . . .
H146 H 0.709647 0.376106 0.447299 0.188 Uiso 1 1 calc R U . . .
C147 C 0.7456(6) 0.3514(5) 0.5186(6) 0.162(4) Uani 1 1 d D U . . .
H147 H 0.789030 0.359914 0.524675 0.194 Uiso 1 1 calc R U . . .
C148 C 0.7337(6) 0.3307(5) 0.5549(7) 0.174(5) Uani 1 1 d D U . . .
H148 H 0.767181 0.325481 0.588779 0.209 Uiso 1 1 calc R U . . .
C149 C 0.6703(5) 0.3159(3) 0.5442(5) 0.141(4) Uani 1 1 d D U . . .
H149 H 0.662814 0.299107 0.569899 0.169 Uiso 1 1 calc R U . . .
C150 C 0.5170(3) 0.3275(3) 0.5234(3) 0.069(2) Uani 1 1 d . . . . .
C151 C 0.5231(4) 0.3646(3) 0.5333(3) 0.079(3) Uani 1 1 d . . . . .
H151 H 0.551484 0.378506 0.519254 0.095 Uiso 1 1 calc R U . . .
C152 C 0.4878(5) 0.3816(4) 0.5637(4) 0.118(4) Uani 1 1 d . . . . .
H152 H 0.490618 0.407065 0.569872 0.142 Uiso 1 1 calc R U . . .
C153 C 0.4474(6) 0.3594(6) 0.5853(4) 0.148(8) Uani 1 1 d . . . . .
H153 H 0.423283 0.370189 0.606689 0.177 Uiso 1 1 calc R U . . .
C154 C 0.4429(6) 0.3239(5) 0.5759(5) 0.132(6) Uani 1 1 d . . . . .
H154 H 0.415687 0.309677 0.590810 0.158 Uiso 1 1 calc R U . . .
C155 C 0.4771(4) 0.3070(4) 0.5449(4) 0.103(4) Uani 1 1 d . . . . .
H155 H 0.473095 0.281550 0.538557 0.123 Uiso 1 1 calc R U . . .
O34 O 0.52274(18) 0.34550(12) 0.30812(17) 0.0497(10) Uani 1 1 d . . . . .
O35 O 0.51911(18) 0.28617(12) 0.29019(16) 0.0468(10) Uani 1 1 d . . . . .
C156 C 0.5447(3) 0.31685(18) 0.2940(2) 0.0435(13) Uani 1 1 d . . . . .
C157 C 0.6076(3) 0.32108(18) 0.2784(3) 0.0482(14) Uani 1 1 d . . . . .
O36 O 0.6262(2) 0.35823(14) 0.2824(2) 0.0648(13) Uani 1 1 d . . . . .
H36A H 0.602000 0.370118 0.296255 0.078 Uiso 1 1 calc R U . . .
C158 C 0.6647(3) 0.2996(2) 0.3184(3) 0.0513(15) Uani 1 1 d . . . . .
C159 C 0.7228(4) 0.2987(3) 0.3070(4) 0.101(4) Uani 1 1 d . . . . .
H159 H 0.724740 0.308831 0.273290 0.122 Uiso 1 1 calc R U . . .
C160 C 0.7787(4) 0.2833(3) 0.3436(4) 0.106(4) Uani 1 1 d . . . . .
H160 H 0.818411 0.283250 0.334905 0.127 Uiso 1 1 calc R U . . .
C161 C 0.7767(3) 0.2684(2) 0.3917(3) 0.071(2) Uani 1 1 d . . . . .
H161 H 0.814889 0.258122 0.417227 0.085 Uiso 1 1 calc R U . . .
C162 C 0.7190(3) 0.2685(2) 0.4028(3) 0.071(2) Uani 1 1 d . . . . .
H162 H 0.717121 0.257950 0.436309 0.085 Uiso 1 1 calc R U . . .
C163 C 0.6626(3) 0.2839(2) 0.3660(3) 0.0611(18) Uani 1 1 d . . . . .
H163 H 0.622627 0.283396 0.374347 0.073 Uiso 1 1 calc R U . . .
C164 C 0.5912(3) 0.30825(19) 0.2179(2) 0.0481(15) Uani 1 1 d . . . . .
C165 C 0.5878(3) 0.2720(2) 0.2049(3) 0.0493(15) Uani 1 1 d . . . . .
H165 H 0.596172 0.254422 0.233622 0.059 Uiso 1 1 calc R U . . .
C166 C 0.5725(3) 0.2610(2) 0.1506(3) 0.0575(17) Uani 1 1 d . . . . .
H166 H 0.571164 0.235878 0.142080 0.069 Uiso 1 1 calc R U . . .
C167 C 0.5591(3) 0.2865(3) 0.1083(3) 0.068(2) Uani 1 1 d . . . . .
H167 H 0.548158 0.278978 0.070693 0.082 Uiso 1 1 calc R U . . .
C168 C 0.5618(3) 0.3233(3) 0.1216(3) 0.069(2) Uani 1 1 d . . . . .
H168 H 0.552522 0.340933 0.092830 0.083 Uiso 1 1 calc R U . . .
C169 C 0.5778(3) 0.3344(2) 0.1764(3) 0.0572(17) Uani 1 1 d . . . . .
H169 H 0.579613 0.359471 0.185378 0.069 Uiso 1 1 calc R U . . .
O37 O 0.38560(18) 0.24257(11) 0.34637(15) 0.0448(9) Uani 1 1 d . U . . .
C170 C 0.3793(3) 0.2408(2) 0.4008(3) 0.0560(15) Uani 1 1 d . U . . .
H17A H 0.411390 0.257311 0.426137 0.067 Uiso 1 1 calc R U . . .
H17B H 0.388422 0.215768 0.415477 0.067 Uiso 1 1 calc R U . . .
C171 C 0.3092(4) 0.2519(3) 0.3975(3) 0.082(2) Uani 1 1 d . U . . .
H17C H 0.299750 0.276189 0.381275 0.123 Uiso 1 1 calc R U . C 2
H17D H 0.305330 0.251987 0.434822 0.123 Uiso 1 1 calc R U . C 2
H17E H 0.277848 0.234487 0.374212 0.123 Uiso 1 1 calc R U . C 2
O38 O 0.39354(17) 0.24350(11) 0.25020(16) 0.0424(9) Uani 1 1 d . U . . .
C172 C 0.4155(3) 0.23672(19) 0.2028(2) 0.0510(14) Uani 1 1 d . U . . .
H17F H 0.392005 0.215437 0.182028 0.061 Uiso 1 1 calc R U . . .
H17G H 0.462968 0.231046 0.215880 0.061 Uiso 1 1 calc R U . . .
C173 C 0.4034(4) 0.2690(2) 0.1651(3) 0.069(2) Uani 1 1 d . U . . .
H17H H 0.356994 0.275710 0.154250 0.104 Uiso 1 1 calc R U . . .
H17I H 0.415164 0.263091 0.131950 0.104 Uiso 1 1 calc R U . . .
H17J H 0.430230 0.289454 0.184530 0.104 Uiso 1 1 calc R U . . .
O39 O 0.14003(17) 0.23806(11) 0.17058(15) 0.0432(9) Uani 1 1 d . U . . .
C174 C 0.1496(3) 0.2371(2) 0.1173(3) 0.0583(17) Uani 1 1 d . U . . .
H17K H 0.115816 0.252213 0.090774 0.070 Uiso 1 1 calc R U . . .
H17L H 0.144468 0.211843 0.103148 0.070 Uiso 1 1 calc R U . . .
C175 C 0.2167(5) 0.2509(3) 0.1210(4) 0.102(3) Uani 1 1 d . U . . .
H17M H 0.225594 0.273474 0.142537 0.153 Uiso 1 1 calc R U . . .
H17N H 0.218584 0.255583 0.083602 0.153 Uiso 1 1 calc R U . . .
H17O H 0.249717 0.232696 0.139287 0.153 Uiso 1 1 calc R U . . .
O40 O 0.13251(17) 0.24209(12) 0.26681(16) 0.0462(9) Uani 1 1 d . U . . .
C176 C 0.1138(3) 0.2379(2) 0.3159(3) 0.0587(16) Uani 1 1 d . U . . .
H17P H 0.139470 0.217838 0.338531 0.070 Uiso 1 1 calc R U . . .
H17Q H 0.066881 0.231127 0.304922 0.070 Uiso 1 1 calc R U . . .
C177 C 0.1241(5) 0.2705(3) 0.3490(4) 0.085(2) Uani 1 1 d . U . . .
H17R H 0.171120 0.275917 0.363068 0.127 Uiso 1 1 calc R U . . .
H17S H 0.107484 0.266881 0.380222 0.127 Uiso 1 1 calc R U . . .
H17T H 0.100878 0.290733 0.326136 0.127 Uiso 1 1 calc R U . . .
O41 O 0.14893(18) 0.37870(11) 0.15594(15) 0.0431(9) Uani 1 1 d . U . . .
C178 C 0.1513(3) 0.38232(18) 0.0995(2) 0.0477(13) Uani 1 1 d . U . . .
H17U H 0.106117 0.383893 0.073389 0.057 Uiso 1 1 calc R U . . .
H17V H 0.174323 0.405119 0.096505 0.057 Uiso 1 1 calc R U . . .
C179 C 0.1847(4) 0.3520(2) 0.0839(3) 0.072(2) Uani 1 1 d . U . . .
H17W H 0.230605 0.351551 0.107758 0.108 Uiso 1 1 calc R U . . .
H17X H 0.182880 0.354641 0.045149 0.108 Uiso 1 1 calc R U . . .
H17Y H 0.163307 0.329262 0.088433 0.108 Uiso 1 1 calc R U . . .
O42 O 0.1237(2) 0.38292(12) 0.24491(17) 0.0508(10) Uani 1 1 d . U . . .
C180 C 0.1132(6) 0.3839(3) 0.2975(4) 0.101(3) Uani 1 1 d . U . . .
H18B H 0.103214 0.409554 0.303418 0.121 Uiso 0.590(19) 1 calc R U P D 1
H18C H 0.072398 0.370119 0.292862 0.121 Uiso 0.590(19) 1 calc R U P D 1
H18D H 0.101833 0.358525 0.303106 0.121 Uiso 0.410(19) 1 calc R U P D 2
H18E H 0.157809 0.387621 0.323923 0.121 Uiso 0.410(19) 1 calc R U P D 2
C181 C 0.1537(15) 0.3733(7) 0.3429(7) 0.152(8) Uani 0.590(19) 1 d . U P D 1
H81A H 0.186847 0.357811 0.335372 0.229 Uiso 0.590(19) 1 calc R U P D 1
H81B H 0.130467 0.359507 0.363785 0.229 Uiso 0.590(19) 1 calc R U P D 1
H81C H 0.175063 0.394405 0.364732 0.229 Uiso 0.590(19) 1 calc R U P D 1
C81X C 0.0790(14) 0.4014(10) 0.3175(11) 0.132(8) Uani 0.410(19) 1 d . U P D 2
H81D H 0.032844 0.397798 0.295681 0.197 Uiso 0.410(19) 1 calc R U P D 2
H81E H 0.090007 0.427230 0.317292 0.197 Uiso 0.410(19) 1 calc R U P D 2
H81F H 0.086249 0.393474 0.355748 0.197 Uiso 0.410(19) 1 calc R U P D 2
O43 O 0.3728(2) 0.38205(13) 0.35130(17) 0.0541(10) Uani 1 1 d . U . . .
C182 C 0.3692(3) 0.3861(2) 0.4069(3) 0.0617(17) Uani 1 1 d . U . . .
H18G H 0.343075 0.407981 0.408280 0.074 Uiso 1 1 calc R U . . .
H18H H 0.413902 0.389760 0.433066 0.074 Uiso 1 1 calc R U . . .
C183 C 0.3391(5) 0.3541(3) 0.4250(4) 0.102(3) Uani 1 1 d . U . . .
H18I H 0.293419 0.351626 0.401240 0.153 Uiso 1 1 calc R U . . .
H18J H 0.340540 0.357397 0.463556 0.153 Uiso 1 1 calc R U . . .
H18K H 0.363470 0.332139 0.422001 0.153 Uiso 1 1 calc R U . . .
O44 O 0.3944(2) 0.38407(12) 0.26022(17) 0.0521(10) Uani 1 1 d . U . . .
C184 C 0.3778(10) 0.3737(5) 0.2042(6) 0.081(4) Uani 0.536(17) 1 d . U P E 1
H18F H 0.375248 0.346931 0.201514 0.097 Uiso 0.536(17) 1 calc R U P E 1
H18L H 0.334134 0.383651 0.183476 0.097 Uiso 0.536(17) 1 calc R U P E 1
C185 C 0.4228(11) 0.3860(7) 0.1808(8) 0.115(6) Uani 0.536(17) 1 d . U P E 1
H18M H 0.402276 0.403952 0.152106 0.172 Uiso 0.536(17) 1 calc R U P E 1
H18N H 0.438916 0.365573 0.164095 0.172 Uiso 0.536(17) 1 calc R U P E 1
H18O H 0.459605 0.397245 0.209407 0.172 Uiso 0.536(17) 1 calc R U P E 1
C84X C 0.4163(9) 0.3867(6) 0.2117(7) 0.063(4) Uani 0.464(17) 1 d . U P E 2
H84A H 0.426559 0.412216 0.205465 0.075 Uiso 0.464(17) 1 calc R U P E 2
H84B H 0.456128 0.371847 0.216995 0.075 Uiso 0.464(17) 1 calc R U P E 2
C85X C 0.3631(13) 0.3734(7) 0.1646(8) 0.108(7) Uani 0.464(17) 1 d . U P E 2
H85A H 0.328920 0.362878 0.177761 0.163 Uiso 0.464(17) 1 calc R U P E 2
H85B H 0.379827 0.354772 0.145138 0.163 Uiso 0.464(17) 1 calc R U P E 2
H85C H 0.344709 0.393529 0.139296 0.163 Uiso 0.464(17) 1 calc R U P E 2
Na1 Na 0.2607(3) 0.31160(18) 0.2609(6) 0.152(6) Uani 0.594(16) 1 d . U . F 1
Na1X Na 0.2543(8) 0.3142(5) 0.3167(13) 0.077(3) Uani 0.150(9) 1 d . U . F 2
N1 N 0.0963(7) 0.0935(4) 0.3040(6) 0.130(6) Uani 0.649(10) 1 d D U P G 1
C186 C 0.0377(8) 0.0877(7) 0.3018(8) 0.159(8) Uani 0.649(10) 1 d D U P G 1
C187 C -0.0280(8) 0.0787(7) 0.3092(10) 0.173(10) Uani 0.649(10) 1 d D U P G 1
H18P H -0.048060 0.058187 0.285184 0.260 Uiso 0.649(10) 1 calc R U P G 1
H18Q H -0.056943 0.099854 0.299072 0.260 Uiso 0.649(10) 1 calc R U P G 1
H18R H -0.021345 0.072223 0.347940 0.260 Uiso 0.649(10) 1 calc R U P G 1
N1X N -0.0823(13) 0.0308(8) 0.2584(8) 0.124(10) Uani 0.351(10) 1 d D U P G 2
C86X C -0.0405(18) 0.0182(14) 0.2347(16) 0.174(14) Uani 0.351(10) 1 d D U P G 2
C87X C -0.0069(16) 0.0146(16) 0.1889(16) 0.212(17) Uani 0.351(10) 1 d D U P G 2
H87A H 0.028233 -0.003449 0.200351 0.317 Uiso 0.351(10) 1 calc R U P G 2
H87B H -0.039409 0.006934 0.154017 0.317 Uiso 0.351(10) 1 calc R U P G 2
H87C H 0.011519 0.038129 0.183511 0.317 Uiso 0.351(10) 1 calc R U P G 2
N2 N 0.748(3) 0.415(2) 0.109(3) 0.28(3) Uani 0.25 1 d D U P H 1
C188 C 0.708(3) 0.4118(18) 0.139(3) 0.29(3) Uani 0.25 1 d D U P H 1
C189 C 0.697(3) 0.403(2) 0.195(3) 0.28(3) Uani 0.25 1 d D U P H 1
H18S H 0.650636 0.406013 0.190898 0.423 Uiso 0.25 1 calc R U P H 1
H18T H 0.710489 0.377968 0.205442 0.423 Uiso 0.25 1 calc R U P H 1
H18U H 0.723365 0.419636 0.223385 0.423 Uiso 0.25 1 calc R U P H 1
N2X N 0.7666(15) 0.4676(9) 0.4732(15) 0.203(10) Uani 0.5 1 d D U P I 2
C88X C 0.8282(17) 0.4624(12) 0.5052(19) 0.218(13) Uani 0.5 1 d D U P I 2
C89X C 0.9021(16) 0.4703(11) 0.523(2) 0.238(16) Uani 0.5 1 d D U P I 2
H89A H 0.924760 0.454728 0.554951 0.357 Uiso 0.5 1 calc R U P I 2
H89B H 0.918812 0.465484 0.492590 0.357 Uiso 0.5 1 calc R U P I 2
H89C H 0.909819 0.495847 0.534557 0.357 Uiso 0.5 1 calc R U P I 2
N3 N 0.4093(10) -0.0242(6) 0.5264(12) 0.286(10) Uani 1 1 d D U . . .
C190 C 0.3464(11) -0.0292(6) 0.5016(12) 0.234(9) Uani 1 1 d D U . . .
C191 C 0.2726(8) -0.0360(5) 0.4751(9) 0.194(7) Uani 1 1 d D U . . .
H19A H 0.263899 -0.045227 0.437305 0.291 Uiso 1 1 calc R U . . .
H19B H 0.248688 -0.013172 0.473852 0.291 Uiso 1 1 calc R U . . .
H19C H 0.258020 -0.053836 0.497186 0.291 Uiso 1 1 calc R U . . .
N4 N -0.1755(17) 0.4160(15) 0.3455(17) 0.342(18) Uani 0.609(19) 1 d D U P J 1
C192 C -0.223(2) 0.4339(17) 0.308(2) 0.407(19) Uani 0.609(19) 1 d D U P J 1
C193 C -0.291(2) 0.4422(18) 0.264(2) 0.46(3) Uani 0.609(19) 1 d D U P J 1
H19D H -0.291485 0.467357 0.250812 0.688 Uiso 0.609(19) 1 calc R U P J 1
H19E H -0.297880 0.425695 0.232033 0.688 Uiso 0.609(19) 1 calc R U P J 1
H19F H -0.326057 0.438828 0.279951 0.688 Uiso 0.609(19) 1 calc R U P J 1
N4X N -0.277(3) 0.425(2) 0.372(3) 0.41(2) Uani 0.391(19) 1 d D U P J 2
C92X C -0.223(3) 0.410(2) 0.370(3) 0.387(19) Uani 0.391(19) 1 d D U P J 2
C93X C -0.184(3) 0.380(2) 0.351(3) 0.37(2) Uani 0.391(19) 1 d D U P J 2
H93A H -0.137358 0.385217 0.365677 0.549 Uiso 0.391(19) 1 calc R U P J 2
H93B H -0.193035 0.356327 0.365191 0.549 Uiso 0.391(19) 1 calc R U P J 2
H93C H -0.198030 0.379093 0.310423 0.549 Uiso 0.391(19) 1 calc R U P J 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O45 1.925(4) . ?
V1 O37 1.925(4) . ?
V1 O38 2.016(4) . ?
V1 O35 2.023(4) . ?
V1 O1 2.033(4) . ?
V1 O32 2.058(4) . ?
V1 V2 3.0017(14) . ?
V1 V8 3.4155(16) . ?
V2 O46 1.858(4) . ?
V2 O38 1.949(4) . ?
V2 O37 1.991(4) . ?
V2 O4 1.991(4) . ?
V2 O7 2.051(4) . ?
V2 O2 2.075(4) . ?
V2 V3 3.4008(13) . ?
V3 O46 1.922(4) . ?
V3 O40 1.956(4) . ?
V3 O39 1.977(4) . ?
V3 O8 2.018(4) . ?
V3 O10 2.048(4) . ?
V3 O5 2.053(4) . ?
V3 V4 2.9990(13) . ?
V4 O47 1.932(4) . ?
V4 O39 1.939(4) . ?
V4 O40 2.012(4) . ?
V4 O16 2.031(4) . ?
V4 O11 2.041(4) . ?
V4 O13 2.050(4) . ?
V4 V5 3.4290(15) . ?
V5 O47 1.890(4) . ?
V5 O41 1.956(4) . ?
V5 O42 1.971(4) . ?
V5 O14 2.019(4) . ?
V5 O17 2.034(4) . ?
V5 O19 2.039(4) . ?
V5 V6 2.9923(15) . ?
V6 O48 1.865(4) . ?
V6 O42 1.954(4) . ?
V6 O41 1.966(4) . ?
V6 O22 2.019(4) . ?
V6 O25 2.031(5) . ?
V6 O20 2.060(4) . ?
V6 V7 3.4003(15) . ?
V7 O48 1.906(4) . ?
V7 O44 1.956(5) . ?
V7 O43 1.972(4) . ?
V7 O26 2.012(6) . ?
V7 O23 2.030(5) . ?
V7 O28 2.038(5) . ?
V7 V8 2.9766(15) . ?
V8 O45 1.888(4) . ?
V8 O43 1.941(4) . ?
V8 O44 1.978(4) . ?
V8 O31 2.028(4) . ?
V8 O34 2.042(4) . ?
V8 O29 2.055(5) . ?
O45 Na1 2.963(7) . ?
O45 Na1X 3.33(2) . ?
O46 Na1 2.984(8) . ?
O46 Na1X 3.45(2) . ?
O47 Na1 2.964(7) . ?
O47 Na1X 3.40(2) . ?
O48 Na1 3.017(8) . ?
O48 Na1X 3.35(2) . ?
O1 C1 1.254(7) . ?
O2 C1 1.267(6) . ?
C1 C2 1.537(8) . ?
C2 O3 1.435(7) . ?
C2 C9 1.513(8) . ?
C2 C3 1.536(8) . ?
O3 H3 0.8400 . ?
C3 C8 1.386(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.372(8) . ?
C9 C10 1.396(8) . ?
C10 C11 1.397(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.263(6) . ?
O5 C15 1.258(6) . ?
C15 C16 1.528(7) . ?
C16 O6 1.421(6) . ?
C16 C23 1.514(8) . ?
C16 C17 1.547(8) . ?
O6 H6A 0.8400 . ?
C17 C18 1.376(9) . ?
C17 C22 1.399(9) . ?
C18 C19 1.390(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.348(8) . ?
C23 C24 1.392(8) . ?
C24 C25 1.402(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.272(7) . ?
O8 C29 1.265(6) . ?
C29 C30 1.512(9) . ?
C30 O9 1.402(8) . ?
C30 C37 1.532(11) . ?
C30 C31 1.544(12) . ?
O9 H9 0.8400 . ?
C31 C32 1.373(12) . ?
C31 C36 1.383(12) . ?
C32 C33 1.418(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.343(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.419(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.364(10) . ?
C37 C38 1.397(10) . ?
C38 C39 1.387(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.355(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.412(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.263(7) . ?
O11 C43 1.259(7) . ?
C43 C44 1.527(10) . ?
O12 C44 1.428(9) . ?
O12 H12A 0.8400 . ?
C44 C45 1.544(12) . ?
C44 C51X 1.564(11) . ?
C44 C51 1.564(11) . ?
C45 C46 1.366(11) . ?
C45 C50 1.385(12) . ?
C46 C47 1.390(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.312(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.315(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.361(10) . ?
C51 C52 1.389(9) . ?
C52 C53 1.414(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.420(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51X C52X 1.389(9) . ?
C51X C56X 1.391(13) . ?
C52X C53X 1.397(14) . ?
C52X H52X 0.9500 . ?
C53X C54X 1.376(14) . ?
C53X H53X 0.9500 . ?
C54X C55X 1.368(14) . ?
C54X H54X 0.9500 . ?
C55X C56X 1.400(13) . ?
C55X H55X 0.9500 . ?
C56X H56X 0.9500 . ?
O13 C57 1.253(7) . ?
O14 C57 1.245(7) . ?
C57 C58 1.540(8) . ?
C58 O15 1.421(8) . ?
C58 C59 1.528(8) . ?
C58 C65 1.529(8) . ?
O15 H15 0.8400 . ?
C59 C60 1.381(9) . ?
C59 C64 1.389(8) . ?
C60 C61 1.392(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.358(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.367(9) . ?
C65 C70 1.372(8) . ?
C66 C67 1.392(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.372(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.356(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.261(7) . ?
O17 C71 1.247(7) . ?
C71 C72 1.547(7) . ?
C72 O18 1.411(8) . ?
C72 C73 1.526(10) . ?
C72 C79 1.540(9) . ?
O18 H18A 0.8400 . ?
C73 C78 1.350(11) . ?
C73 C74 1.351(8) . ?
C74 C75 1.369(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.276(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.298(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(13) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.359(10) . ?
C79 C84 1.371(9) . ?
C80 C81 1.404(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.340(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.343(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.433(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.238(8) . ?
O20 C85 1.276(8) . ?
C85 C86 1.555(9) . ?
C86 O21 1.399(9) . ?
C86 C93 1.488(11) . ?
C86 C87 1.530(11) . ?
O21 H21A 0.8400 . ?
C87 C92 1.389(10) . ?
C87 C88 1.391(11) . ?
C88 C89 1.381(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.403(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.405(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.364(13) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.353(10) . ?
C93 C94 1.375(13) . ?
C94 C95 1.430(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.357(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.327(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.386(12) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
O22 C99 1.257(7) . ?
O23 C99 1.251(7) . ?
C99 C100 1.526(9) . ?
C100 O24 1.436(7) . ?
C100 C107 1.530(10) . ?
C100 C101 1.543(9) . ?
O24 H24A 0.8400 . ?
C101 C102 1.376(9) . ?
C101 C106 1.377(9) . ?
C102 C103 1.381(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.342(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.368(12) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.362(11) . ?
C107 C112 1.376(10) . ?
C108 C109 1.406(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.367(14) . ?
C109 H109 0.9500 . ?
C110 C111 1.321(14) . ?
C110 H110 0.9500 . ?
C111 C112 1.359(13) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
O25 C113 1.257(9) . ?
O26 C113 1.250(9) . ?
C113 C114 1.522(11) . ?
C114 O27 1.392(12) . ?
C114 C121 1.560(14) . ?
C114 C115 1.561(17) . ?
O27 H27A 0.8400 . ?
C115 C120 1.288(14) . ?
C115 C116 1.309(13) . ?
C116 C117 1.394(17) . ?
C116 H116 0.9500 . ?
C117 C118 1.397(18) . ?
C117 H117 0.9500 . ?
C118 C119 1.323(16) . ?
C118 H118 0.9500 . ?
C119 C120 1.401(15) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.349(12) . ?
C121 C126 1.383(11) . ?
C122 C123 1.400(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.392(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.390(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(12) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O28 C127 1.253(9) . ?
O29 C127 1.249(9) . ?
C127 C128 1.522(10) . ?
C128 O30 1.474(14) . ?
C128 C35X 1.490(14) . ?
C128 C135 1.498(14) . ?
C128 C129 1.502(14) . ?
C128 O30X 1.512(13) . ?
C128 C29X 1.528(14) . ?
O30 H30 0.8400 . ?
C129 C130 1.384(14) . ?
C129 C134 1.387(14) . ?
C130 C131 1.399(15) . ?
C130 H130 0.9500 . ?
C131 C132 1.341(15) . ?
C131 H131 0.9500 . ?
C132 C133 1.367(15) . ?
C132 H132 0.9500 . ?
C133 C134 1.367(14) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.341(13) . ?
C135 C140 1.387(13) . ?
C136 C137 1.406(14) . ?
C136 H136 0.9500 . ?
C137 C138 1.352(14) . ?
C137 H137 0.9500 . ?
C138 C139 1.366(14) . ?
C138 H138 0.9500 . ?
C139 C140 1.410(14) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
O30X C40X 1.77(3) . ?
O30X H30X 0.8400 . ?
C29X C34X 1.384(14) . ?
C29X C30X 1.407(14) . ?
C30X C31X 1.387(15) . ?
C30X H30A 0.9500 . ?
C31X C32X 1.355(15) . ?
C31X H31X 0.9500 . ?
C32X C33X 1.376(15) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.396(15) . ?
C33X H33X 0.9500 . ?
C34X H34X 0.9500 . ?
C35X C36X 1.339(13) . ?
C35X C40X 1.430(14) . ?
C36X C37X 1.409(14) . ?
C36X H36X 0.9500 . ?
C37X C38X 1.378(15) . ?
C37X H37X 0.9500 . ?
C38X C39X 1.370(15) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.375(14) . ?
C39X H39X 0.9500 . ?
C40X H40X 0.9500 . ?
O31 C142 1.249(7) . ?
O32 C142 1.246(7) . ?
C142 C143 1.550(8) . ?
O33 C143 1.411(9) . ?
O33 H33A 0.8400 . ?
C143 C144 1.502(11) . ?
C143 C150 1.514(10) . ?
C144 C149 1.357(10) . ?
C144 C145 1.363(12) . ?
C145 C146 1.409(12) . ?
C145 H145 0.9500 . ?
C146 C147 1.302(15) . ?
C146 H146 0.9500 . ?
C147 C148 1.287(16) . ?
C147 H147 0.9500 . ?
C148 C149 1.414(15) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C155 1.381(13) . ?
C150 C151 1.391(12) . ?
C151 C152 1.394(11) . ?
C151 H151 0.9500 . ?
C152 C153 1.43(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.33(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.385(16) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
O34 C156 1.255(7) . ?
O35 C156 1.247(7) . ?
C156 C157 1.536(8) . ?
C157 O36 1.421(8) . ?
C157 C164 1.540(9) . ?
C157 C158 1.541(9) . ?
O36 H36A 0.8400 . ?
C158 C163 1.356(9) . ?
C158 C159 1.370(9) . ?
C159 C160 1.384(12) . ?
C159 H159 0.9500 . ?
C160 C161 1.355(12) . ?
C160 H160 0.9500 . ?
C161 C162 1.358(10) . ?
C161 H161 0.9500 . ?
C162 C163 1.396(10) . ?
C162 H162 0.9500 . ?
C163 H163 0.9500 . ?
C164 C165 1.371(9) . ?
C164 C169 1.390(9) . ?
C165 C166 1.374(9) . ?
C165 H165 0.9500 . ?
C166 C167 1.389(11) . ?
C166 H166 0.9500 . ?
C167 C168 1.393(12) . ?
C167 H167 0.9500 . ?
C168 C169 1.387(10) . ?
C168 H168 0.9500 . ?
C169 H169 0.9500 . ?
O37 C170 1.435(7) . ?
C170 C171 1.541(10) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 Na1X 3.06(3) . ?
C171 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
O38 C172 1.451(6) . ?
C172 C173 1.499(10) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C173 H17J 0.9800 . ?
O39 C174 1.436(7) . ?
C174 C175 1.508(11) . ?
C174 H17K 0.9900 . ?
C174 H17L 0.9900 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
O40 C176 1.437(7) . ?
C176 C177 1.442(11) . ?
C176 H17P 0.9900 . ?
C176 H17Q 0.9900 . ?
C177 H17R 0.9800 . ?
C177 H17S 0.9800 . ?
C177 H17T 0.9800 . ?
O41 C178 1.460(7) . ?
C178 C179 1.451(10) . ?
C178 H17U 0.9900 . ?
C178 H17V 0.9900 . ?
C179 H17W 0.9800 . ?
C179 H17X 0.9800 . ?
C179 H17Y 0.9800 . ?
O42 C180 1.427(9) . ?
C180 C81X 1.21(3) . ?
C180 C181 1.27(2) . ?
C180 H18B 0.9900 . ?
C180 H18C 0.9900 . ?
C180 H18D 0.9900 . ?
C180 H18E 0.9900 . ?
C181 H81A 0.9800 . ?
C181 H81B 0.9800 . ?
C181 H81C 0.9800 . ?
C81X H81D 0.9800 . ?
C81X H81E 0.9800 . ?
C81X H81F 0.9800 . ?
O43 C182 1.449(8) . ?
C182 C183 1.487(12) . ?
C182 H18G 0.9900 . ?
C182 H18H 0.9900 . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
O44 C184 1.406(16) . ?
O44 C84X 1.459(18) . ?
C184 C185 1.37(3) . ?
C184 H18F 0.9900 . ?
C184 H18L 0.9900 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C84X C85X 1.45(3) . ?
C84X H84A 0.9900 . ?
C84X H84B 0.9900 . ?
C85X H85A 0.9800 . ?
C85X H85B 0.9800 . ?
C85X H85C 0.9800 . ?
N1 C186 1.264(17) . ?
C186 C187 1.521(19) . ?
C187 H18P 0.9800 . ?
C187 H18Q 0.9800 . ?
C187 H18R 0.9800 . ?
N1X C86X 1.32(2) . ?
C86X C87X 1.56(2) . ?
C87X H87A 0.9800 . ?
C87X H87B 0.9800 . ?
C87X H87C 0.9800 . ?
N2 C188 1.32(2) . ?
C188 C189 1.56(2) . ?
C189 H18S 0.9800 . ?
C189 H18T 0.9800 . ?
C189 H18U 0.9800 . ?
N2X C88X 1.33(2) . ?
C88X C89X 1.54(2) . ?
C89X H89A 0.9800 . ?
C89X H89B 0.9800 . ?
C89X H89C 0.9800 . ?
N3 C190 1.313(18) . ?
C190 C191 1.536(19) . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
N4 C192 1.33(2) . ?
C192 C193 1.56(2) . ?
C193 H19D 0.9800 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
N4X C92X 1.32(2) . ?
C92X C93X 1.54(2) . ?
C93X H93A 0.9800 . ?
C93X H93B 0.9800 . ?
C93X H93C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O45 V1 O37 96.06(17) . . ?
O45 V1 O38 96.25(17) . . ?
O37 V1 O38 78.97(16) . . ?
O45 V1 O35 90.80(18) . . ?
O37 V1 O35 172.06(18) . . ?
O38 V1 O35 96.36(15) . . ?
O45 V1 O1 172.29(17) . . ?
O37 V1 O1 91.16(17) . . ?
O38 V1 O1 87.76(17) . . ?
O35 V1 O1 82.19(17) . . ?
O45 V1 O32 91.13(17) . . ?
O37 V1 O32 94.35(16) . . ?
O38 V1 O32 170.50(17) . . ?
O35 V1 O32 89.49(16) . . ?
O1 V1 O32 85.62(17) . . ?
O45 V1 V2 107.19(13) . . ?
O37 V1 V2 40.77(12) . . ?
O38 V1 V2 39.97(11) . . ?
O35 V1 V2 132.94(13) . . ?
O1 V1 V2 80.09(12) . . ?
O32 V1 V2 131.71(12) . . ?
O45 V1 V8 26.10(12) . . ?
O37 V1 V8 113.16(13) . . ?
O38 V1 V8 117.81(12) . . ?
O35 V1 V8 74.66(13) . . ?
O1 V1 V8 146.82(12) . . ?
O32 V1 V8 70.95(12) . . ?
V2 V1 V8 133.06(4) . . ?
O46 V2 O38 99.74(17) . . ?
O46 V2 O37 97.18(18) . . ?
O38 V2 O37 79.02(16) . . ?
O46 V2 O4 91.35(16) . . ?
O38 V2 O4 166.92(16) . . ?
O37 V2 O4 92.82(17) . . ?
O46 V2 O7 92.10(17) . . ?
O38 V2 O7 96.76(16) . . ?
O37 V2 O7 170.32(15) . . ?
O4 V2 O7 89.69(17) . . ?
O46 V2 O2 170.85(19) . . ?
O38 V2 O2 88.08(16) . . ?
O37 V2 O2 88.92(17) . . ?
O4 V2 O2 81.51(15) . . ?
O7 V2 O2 82.20(17) . . ?
O46 V2 V1 110.14(15) . . ?
O38 V2 V1 41.64(12) . . ?
O37 V2 V1 39.15(11) . . ?
O4 V2 V1 127.57(13) . . ?
O7 V2 V1 134.14(11) . . ?
O2 V2 V1 78.87(12) . . ?
O46 V2 V3 26.34(14) . . ?
O38 V2 V3 120.47(12) . . ?
O37 V2 V3 115.25(11) . . ?
O4 V2 V3 72.22(11) . . ?
O7 V2 V3 74.40(10) . . ?
O2 V2 V3 144.53(12) . . ?
V1 V2 V3 136.28(4) . . ?
O46 V3 O40 98.04(18) . . ?
O46 V3 O39 95.72(16) . . ?
O40 V3 O39 79.26(16) . . ?
O46 V3 O8 90.38(17) . . ?
O40 V3 O8 168.33(17) . . ?
O39 V3 O8 91.92(17) . . ?
O46 V3 O10 171.79(18) . . ?
O40 V3 O10 89.30(17) . . ?
O39 V3 O10 89.24(16) . . ?
O8 V3 O10 82.90(16) . . ?
O46 V3 O5 91.96(16) . . ?
O40 V3 O5 98.35(16) . . ?
O39 V3 O5 172.20(15) . . ?
O8 V3 O5 89.38(17) . . ?
O10 V3 O5 83.29(16) . . ?
O46 V3 V4 108.50(14) . . ?
O40 V3 V4 41.62(11) . . ?
O39 V3 V4 39.56(11) . . ?
O8 V3 V4 127.75(12) . . ?
O10 V3 V4 79.45(12) . . ?
O5 V3 V4 135.86(11) . . ?
O46 V3 V2 25.40(13) . . ?
O40 V3 V2 117.90(13) . . ?
O39 V3 V2 113.56(11) . . ?
O8 V3 V2 72.57(11) . . ?
O10 V3 V2 146.48(12) . . ?
O5 V3 V2 74.15(10) . . ?
V4 V3 V2 133.77(4) . . ?
O47 V4 O39 96.26(16) . . ?
O47 V4 O40 96.90(18) . . ?
O39 V4 O40 78.82(15) . . ?
O47 V4 O16 90.46(18) . . ?
O39 V4 O16 172.23(18) . . ?
O40 V4 O16 96.53(16) . . ?
O47 V4 O11 172.55(17) . . ?
O39 V4 O11 90.22(17) . . ?
O40 V4 O11 87.93(17) . . ?
O16 V4 O11 83.35(18) . . ?
O47 V4 O13 90.60(17) . . ?
O39 V4 O13 93.68(16) . . ?
O40 V4 O13 169.89(18) . . ?
O16 V4 O13 90.15(16) . . ?
O11 V4 O13 85.31(17) . . ?
O47 V4 V3 108.06(12) . . ?
O39 V4 V3 40.50(11) . . ?
O40 V4 V3 40.22(12) . . ?
O16 V4 V3 133.25(12) . . ?
O11 V4 V3 79.28(12) . . ?
O13 V4 V3 130.64(13) . . ?
O47 V4 V5 25.91(12) . . ?
O39 V4 V5 112.88(12) . . ?
O40 V4 V5 118.56(13) . . ?
O16 V4 V5 74.79(13) . . ?
O11 V4 V5 146.94(12) . . ?
O13 V4 V5 70.51(12) . . ?
V3 V4 V5 133.63(4) . . ?
O47 V5 O41 100.67(16) . . ?
O47 V5 O42 95.47(18) . . ?
O41 V5 O42 78.91(17) . . ?
O47 V5 O14 91.65(18) . . ?
O41 V5 O14 93.94(16) . . ?
O42 V5 O14 170.72(18) . . ?
O47 V5 O17 90.07(16) . . ?
O41 V5 O17 168.46(18) . . ?
O42 V5 O17 96.04(17) . . ?
O14 V5 O17 89.89(16) . . ?
O47 V5 O19 170.48(17) . . ?
O41 V5 O19 88.35(17) . . ?
O42 V5 O19 89.19(18) . . ?
O14 V5 O19 84.66(17) . . ?
O17 V5 O19 81.17(16) . . ?
O47 V5 V6 109.21(13) . . ?
O41 V5 V6 40.39(12) . . ?
O42 V5 V6 40.13(12) . . ?
O14 V5 V6 131.41(12) . . ?
O17 V5 V6 131.69(13) . . ?
O19 V5 V6 79.64(13) . . ?
O47 V5 V4 26.54(13) . . ?
O41 V5 V4 121.11(12) . . ?
O42 V5 V4 114.31(13) . . ?
O14 V5 V4 74.41(12) . . ?
O17 V5 V4 70.41(12) . . ?
O19 V5 V4 144.31(13) . . ?
V6 V5 V4 135.66(4) . . ?
O48 V6 O42 97.83(19) . . ?
O48 V6 O41 97.43(18) . . ?
O42 V6 O41 79.07(17) . . ?
O48 V6 O22 91.11(18) . . ?
O42 V6 O22 169.43(17) . . ?
O41 V6 O22 94.24(17) . . ?
O48 V6 O25 91.60(19) . . ?
O42 V6 O25 94.82(19) . . ?
O41 V6 O25 169.68(18) . . ?
O22 V6 O25 90.54(19) . . ?
O48 V6 O20 171.5(2) . . ?
O42 V6 O20 89.00(18) . . ?
O41 V6 O20 88.75(17) . . ?
O22 V6 O20 82.64(17) . . ?
O25 V6 O20 82.79(18) . . ?
O48 V6 V5 108.71(15) . . ?
O42 V6 V5 40.55(12) . . ?
O41 V6 V5 40.14(11) . . ?
O22 V6 V5 130.75(13) . . ?
O25 V6 V5 131.64(15) . . ?
O20 V6 V5 79.74(13) . . ?
O48 V6 V7 25.93(15) . . ?
O42 V6 V7 116.45(13) . . ?
O41 V6 V7 117.22(12) . . ?
O22 V6 V7 73.84(11) . . ?
O25 V6 V7 72.91(14) . . ?
O20 V6 V7 145.63(14) . . ?
V5 V6 V7 134.62(5) . . ?
O48 V7 O44 96.61(18) . . ?
O48 V7 O43 97.41(19) . . ?
O44 V7 O43 79.30(18) . . ?
O48 V7 O26 89.6(2) . . ?
O44 V7 O26 171.92(19) . . ?
O43 V7 O26 94.8(2) . . ?
O48 V7 O23 90.90(18) . . ?
O44 V7 O23 93.4(2) . . ?
O43 V7 O23 169.46(19) . . ?
O26 V7 O23 91.7(2) . . ?
O48 V7 O28 171.4(2) . . ?
O44 V7 O28 90.1(2) . . ?
O43 V7 O28 89.0(2) . . ?
O26 V7 O28 84.2(3) . . ?
O23 V7 O28 83.4(2) . . ?
O48 V7 V8 108.64(15) . . ?
O44 V7 V8 41.11(12) . . ?
O43 V7 V8 40.08(13) . . ?
O26 V7 V8 131.70(15) . . ?
O23 V7 V8 130.68(16) . . ?
O28 V7 V8 79.91(16) . . ?
O48 V7 V6 25.32(14) . . ?
O44 V7 V6 114.25(13) . . ?
O43 V7 V6 117.31(14) . . ?
O26 V7 V6 73.31(14) . . ?
O23 V7 V6 72.55(13) . . ?
O28 V7 V6 146.14(16) . . ?
V8 V7 V6 133.91(5) . . ?
O45 V8 O43 100.05(19) . . ?
O45 V8 O44 95.17(18) . . ?
O43 V8 O44 79.53(18) . . ?
O45 V8 O31 92.43(19) . . ?
O43 V8 O31 93.11(17) . . ?
O44 V8 O31 170.23(19) . . ?
O45 V8 O34 90.34(18) . . ?
O43 V8 O34 169.1(2) . . ?
O44 V8 O34 96.45(18) . . ?
O31 V8 O34 89.62(17) . . ?
O45 V8 O29 169.55(19) . . ?
O43 V8 O29 90.3(2) . . ?
O44 V8 O29 87.98(19) . . ?
O31 V8 O29 85.6(2) . . ?
O34 V8 O29 79.38(19) . . ?
O45 V8 V7 109.43(13) . . ?
O43 V8 V7 40.87(13) . . ?
O44 V8 V7 40.55(14) . . ?
O31 V8 V7 130.57(13) . . ?
O34 V8 V7 132.13(13) . . ?
O29 V8 V7 79.33(14) . . ?
O45 V8 V1 26.66(12) . . ?
O43 V8 V1 120.06(15) . . ?
O44 V8 V1 114.50(14) . . ?
O31 V8 V1 74.72(13) . . ?
O34 V8 V1 70.82(13) . . ?
O29 V8 V1 144.03(14) . . ?
V7 V8 V1 136.05(4) . . ?
V8 O45 V1 127.2(2) . . ?
V8 O45 Na1 115.7(2) . . ?
V1 O45 Na1 116.6(2) . . ?
V8 O45 Na1X 107.7(4) . . ?
V1 O45 Na1X 115.9(4) . . ?
V2 O46 V3 128.3(3) . . ?
V2 O46 Na1 115.8(2) . . ?
V3 O46 Na1 115.9(2) . . ?
V2 O46 Na1X 114.5(3) . . ?
V3 O46 Na1X 110.8(3) . . ?
V5 O47 V4 127.6(2) . . ?
V5 O47 Na1 116.0(2) . . ?
V4 O47 Na1 116.4(2) . . ?
V5 O47 Na1X 115.7(4) . . ?
V4 O47 Na1X 112.3(4) . . ?
V6 O48 V7 128.8(3) . . ?
V6 O48 Na1 116.1(2) . . ?
V7 O48 Na1 115.1(2) . . ?
V6 O48 Na1X 116.2(3) . . ?
V7 O48 Na1X 108.9(4) . . ?
C1 O1 V1 127.6(3) . . ?
C1 O2 V2 126.8(4) . . ?
O1 C1 O2 126.6(5) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 C2 116.6(5) . . ?
O3 C2 C9 108.4(5) . . ?
O3 C2 C3 106.5(5) . . ?
C9 C2 C3 116.3(5) . . ?
O3 C2 C1 107.7(5) . . ?
C9 C2 C1 109.6(5) . . ?
C3 C2 C1 107.9(5) . . ?
C2 O3 H3 109.5 . . ?
C8 C3 C4 118.6(6) . . ?
C8 C3 C2 121.8(5) . . ?
C4 C3 C2 119.3(5) . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.0(6) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C9 C10 116.5(7) . . ?
C14 C9 C2 122.9(6) . . ?
C10 C9 C2 120.6(6) . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.4(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 122.8(7) . . ?
C9 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C15 O4 V2 137.2(4) . . ?
C15 O5 V3 131.1(3) . . ?
O5 C15 O4 124.8(5) . . ?
O5 C15 C16 119.8(4) . . ?
O4 C15 C16 115.4(4) . . ?
O6 C16 C23 107.2(4) . . ?
O6 C16 C15 109.7(4) . . ?
C23 C16 C15 108.8(5) . . ?
O6 C16 C17 109.7(5) . . ?
C23 C16 C17 112.0(5) . . ?
C15 C16 C17 109.3(4) . . ?
C16 O6 H6A 109.5 . . ?
C18 C17 C22 117.2(7) . . ?
C18 C17 C16 118.2(6) . . ?
C22 C17 C16 124.6(6) . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.7(9) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 120.6(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.7(8) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 118.4(6) . . ?
C28 C23 C16 121.1(5) . . ?
C24 C23 C16 120.2(5) . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.2(7) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 121.8(7) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C29 O7 V2 131.7(4) . . ?
C29 O8 V3 136.4(4) . . ?
O8 C29 O7 124.7(6) . . ?
O8 C29 C30 117.3(6) . . ?
O7 C29 C30 118.0(5) . . ?
O9 C30 C29 109.2(6) . . ?
O9 C30 C37 108.7(5) . . ?
C29 C30 C37 109.8(6) . . ?
O9 C30 C31 110.5(7) . . ?
C29 C30 C31 110.3(5) . . ?
C37 C30 C31 108.2(7) . . ?
C30 O9 H9 109.5 . . ?
C32 C31 C36 116.1(11) . . ?
C32 C31 C30 125.5(8) . . ?
C36 C31 C30 118.3(9) . . ?
C31 C32 C33 122.0(11) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.9(13) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.6(15) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 118.7(14) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.5(12) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C42 C37 C38 117.1(8) . . ?
C42 C37 C30 120.5(7) . . ?
C38 C37 C30 122.1(7) . . ?
C39 C38 C37 122.2(9) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 117.6(10) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C41 C40 C39 122.8(10) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C42 117.5(10) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
C37 C42 C41 122.4(9) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C43 O10 V3 127.3(4) . . ?
C43 O11 V4 128.0(4) . . ?
O11 C43 O10 125.8(6) . . ?
O11 C43 C44 117.0(5) . . ?
O10 C43 C44 117.3(6) . . ?
C44 O12 H12A 109.5 . . ?
O12 C44 C43 107.4(5) . . ?
O12 C44 C45 109.9(7) . . ?
C43 C44 C45 107.0(6) . . ?
O12 C44 C51X 107.7(6) . . ?
C43 C44 C51X 108.5(7) . . ?
C45 C44 C51X 116.0(6) . . ?
O12 C44 C51 107.7(6) . . ?
C43 C44 C51 108.5(7) . . ?
C45 C44 C51 116.0(6) . . ?
C46 C45 C50 114.5(11) . . ?
C46 C45 C44 122.2(9) . . ?
C50 C45 C44 123.1(9) . . ?
C45 C46 C47 123.9(11) . . ?
C45 C46 H46 118.0 . . ?
C47 C46 H46 118.0 . . ?
C48 C47 C46 117.8(12) . . ?
C48 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
C47 C48 C49 122.6(15) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 119.9(15) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 121.0(12) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C56 C51 C52 117.9(8) . . ?
C56 C51 C44 120.0(8) . . ?
C52 C51 C44 121.5(7) . . ?
C51 C52 C53 120.4(10) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.3(12) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 122.5(12) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C56 116.4(11) . . ?
C54 C55 H55 121.8 . . ?
C56 C55 H55 121.8 . . ?
C51 C56 C55 123.4(11) . . ?
C51 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
C52X C51X C56X 101.6(10) . . ?
C52X C51X C44 121.5(7) . . ?
C56X C51X C44 121.2(9) . . ?
C51X C52X C53X 127.9(13) . . ?
C51X C52X H52X 116.1 . . ?
C53X C52X H52X 116.1 . . ?
C54X C53X C52X 115.7(15) . . ?
C54X C53X H53X 122.2 . . ?
C52X C53X H53X 122.2 . . ?
C55X C54X C53X 114.8(15) . . ?
C55X C54X H54X 122.6 . . ?
C53X C54X H54X 122.6 . . ?
C54X C55X C56X 123.2(15) . . ?
C54X C55X H55X 118.4 . . ?
C56X C55X H55X 118.4 . . ?
C51X C56X C55X 121.2(14) . . ?
C51X C56X H56X 119.4 . . ?
C55X C56X H56X 119.4 . . ?
C57 O13 V4 134.7(4) . . ?
C57 O14 V5 131.2(4) . . ?
O14 C57 O13 126.3(6) . . ?
O14 C57 C58 117.7(5) . . ?
O13 C57 C58 116.0(5) . . ?
O15 C58 C59 107.9(5) . . ?
O15 C58 C65 108.3(5) . . ?
C59 C58 C65 112.0(5) . . ?
O15 C58 C57 109.6(5) . . ?
C59 C58 C57 108.9(5) . . ?
C65 C58 C57 110.0(5) . . ?
C58 O15 H15 109.5 . . ?
C60 C59 C64 119.7(6) . . ?
C60 C59 C58 120.3(5) . . ?
C64 C59 C58 119.9(6) . . ?
C59 C60 C61 119.9(7) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 119.9(8) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.6(7) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 119.3(7) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 C70 118.0(6) . . ?
C66 C65 C58 122.6(6) . . ?
C70 C65 C58 119.3(5) . . ?
C65 C66 C67 120.6(7) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C68 C67 C66 119.9(7) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 119.8(7) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C65 C70 C69 121.9(6) . . ?
C65 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C71 O16 V4 129.0(4) . . ?
C71 O17 V5 136.4(4) . . ?
O17 C71 O16 126.7(5) . . ?
O17 C71 C72 115.2(5) . . ?
O16 C71 C72 118.1(5) . . ?
O18 C72 C73 108.7(5) . . ?
O18 C72 C79 108.1(6) . . ?
C73 C72 C79 112.2(5) . . ?
O18 C72 C71 108.6(5) . . ?
C73 C72 C71 112.1(5) . . ?
C79 C72 C71 106.9(5) . . ?
C72 O18 H18A 109.5 . . ?
C78 C73 C74 114.0(8) . . ?
C78 C73 C72 126.7(6) . . ?
C74 C73 C72 118.7(7) . . ?
C73 C74 C75 122.5(9) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
C76 C75 C74 121.8(9) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C77 117.9(11) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C78 122.8(11) . . ?
C76 C77 H77 118.6 . . ?
C78 C77 H77 118.6 . . ?
C73 C78 C77 120.4(9) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C84 119.8(8) . . ?
C80 C79 C72 118.8(7) . . ?
C84 C79 C72 121.4(7) . . ?
C79 C80 C81 120.3(9) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 119.6(10) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 121.9(10) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C82 C83 C84 119.1(9) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 H83 120.5 . . ?
C79 C84 C83 119.2(9) . . ?
C79 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C85 O19 V5 127.4(4) . . ?
C85 O20 V6 125.3(4) . . ?
O19 C85 O20 127.9(6) . . ?
O19 C85 C86 117.5(6) . . ?
O20 C85 C86 114.5(6) . . ?
O21 C86 C93 108.9(7) . . ?
O21 C86 C87 107.5(6) . . ?
C93 C86 C87 113.4(8) . . ?
O21 C86 C85 109.7(6) . . ?
C93 C86 C85 110.9(6) . . ?
C87 C86 C85 106.4(6) . . ?
C86 O21 H21A 109.5 . . ?
C92 C87 C88 119.6(10) . . ?
C92 C87 C86 120.9(8) . . ?
C88 C87 C86 119.5(7) . . ?
C89 C88 C87 121.4(10) . . ?
C89 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C90 117.8(12) . . ?
C88 C89 H89 121.1 . . ?
C90 C89 H89 121.1 . . ?
C89 C90 C91 121.1(12) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 119.2(12) . . ?
C92 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
C91 C92 C87 120.8(12) . . ?
C91 C92 H92 119.6 . . ?
C87 C92 H92 119.6 . . ?
C98 C93 C94 114.0(10) . . ?
C98 C93 C86 120.3(9) . . ?
C94 C93 C86 124.5(8) . . ?
C93 C94 C95 123.2(11) . . ?
C93 C94 H94 118.4 . . ?
C95 C94 H94 118.4 . . ?
C96 C95 C94 116.5(12) . . ?
C96 C95 H95 121.7 . . ?
C94 C95 H95 121.7 . . ?
C97 C96 C95 121.4(13) . . ?
C97 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
C96 C97 C98 119.8(11) . . ?
C96 C97 H97 120.1 . . ?
C98 C97 H97 120.1 . . ?
C93 C98 C97 123.3(11) . . ?
C93 C98 H98 118.3 . . ?
C97 C98 H98 118.3 . . ?
C99 O22 V6 132.7(4) . . ?
C99 O23 V7 134.0(4) . . ?
O23 C99 O22 126.1(6) . . ?
O23 C99 C100 116.5(5) . . ?
O22 C99 C100 117.4(5) . . ?
O24 C100 C99 108.3(5) . . ?
O24 C100 C107 109.1(6) . . ?
C99 C100 C107 109.7(6) . . ?
O24 C100 C101 107.2(5) . . ?
C99 C100 C101 108.8(5) . . ?
C107 C100 C101 113.7(5) . . ?
C100 O24 H24A 109.5 . . ?
C102 C101 C106 118.2(7) . . ?
C102 C101 C100 121.7(6) . . ?
C106 C101 C100 120.0(6) . . ?
C101 C102 C103 119.8(7) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.8(7) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C105 C104 C103 119.4(8) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C104 C105 C106 120.7(7) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 121.0(7) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?
C108 C107 C112 117.1(8) . . ?
C108 C107 C100 122.3(6) . . ?
C112 C107 C100 120.6(7) . . ?
C107 C108 C109 119.9(9) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 C108 119.2(10) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C111 C110 C109 121.2(9) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C110 C111 C112 119.0(10) . . ?
C110 C111 H111 120.5 . . ?
C112 C111 H111 120.5 . . ?
C111 C112 C107 123.2(10) . . ?
C111 C112 H112 118.4 . . ?
C107 C112 H112 118.4 . . ?
C113 O25 V6 132.9(5) . . ?
C113 O26 V7 133.6(5) . . ?
O26 C113 O25 126.2(7) . . ?
O26 C113 C114 116.2(7) . . ?
O25 C113 C114 117.6(7) . . ?
O27 C114 C113 108.3(8) . . ?
O27 C114 C121 108.0(10) . . ?
C113 C114 C121 105.7(8) . . ?
O27 C114 C115 112.8(10) . . ?
C113 C114 C115 110.5(9) . . ?
C121 C114 C115 111.2(8) . . ?
C114 O27 H27A 109.5 . . ?
C120 C115 C116 118.0(14) . . ?
C120 C115 C114 126.8(10) . . ?
C116 C115 C114 114.7(12) . . ?
C115 C116 C117 118.1(15) . . ?
C115 C116 H116 120.9 . . ?
C117 C116 H116 120.9 . . ?
C116 C117 C118 123.2(17) . . ?
C116 C117 H117 118.4 . . ?
C118 C117 H117 118.4 . . ?
C119 C118 C117 113.2(18) . . ?
C119 C118 H118 123.4 . . ?
C117 C118 H118 123.4 . . ?
C118 C119 C120 119.1(16) . . ?
C118 C119 H119 120.4 . . ?
C120 C119 H119 120.4 . . ?
C115 C120 C119 125.1(14) . . ?
C115 C120 H120 117.4 . . ?
C119 C120 H120 117.4 . . ?
C122 C121 C126 118.6(10) . . ?
C122 C121 C114 119.0(9) . . ?
C126 C121 C114 122.1(9) . . ?
C121 C122 C123 120.2(11) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C124 C123 C122 120.9(12) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C125 C124 C123 118.8(12) . . ?
C125 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C126 C125 C124 118.1(11) . . ?
C126 C125 H125 120.9 . . ?
C124 C125 H125 120.9 . . ?
C121 C126 C125 123.0(10) . . ?
C121 C126 H126 118.5 . . ?
C125 C126 H126 118.5 . . ?
C127 O28 V7 126.5(5) . . ?
C127 O29 V8 126.7(5) . . ?
O29 C127 O28 127.2(8) . . ?
O29 C127 C128 119.7(7) . . ?
O28 C127 C128 112.6(7) . . ?
O30 C128 C135 86.7(12) . . ?
O30 C128 C129 116.1(14) . . ?
C135 C128 C129 114.9(11) . . ?
C35X C128 O30X 87.7(11) . . ?
O30 C128 C127 107.9(11) . . ?
C35X C128 C127 102.6(10) . . ?
C135 C128 C127 112.6(10) . . ?
C129 C128 C127 115.2(10) . . ?
O30X C128 C127 104.7(9) . . ?
C35X C128 C29X 139.8(12) . . ?
O30X C128 C29X 106.1(11) . . ?
C127 C128 C29X 109.6(10) . . ?
C128 O30 H30 109.5 . . ?
C130 C129 C134 118.5(15) . . ?
C130 C129 C128 122.5(14) . . ?
C134 C129 C128 113.8(14) . . ?
C129 C130 C131 119.2(16) . . ?
C129 C130 H130 120.4 . . ?
C131 C130 H130 120.4 . . ?
C132 C131 C130 121.2(17) . . ?
C132 C131 H131 119.4 . . ?
C130 C131 H131 119.4 . . ?
C131 C132 C133 119.8(19) . . ?
C131 C132 H132 120.1 . . ?
C133 C132 H132 120.1 . . ?
C134 C133 C132 120.6(18) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C133 C134 C129 120.6(16) . . ?
C133 C134 H134 119.7 . . ?
C129 C134 H134 119.7 . . ?
C136 C135 C140 117.4(14) . . ?
C136 C135 C128 135.2(14) . . ?
C140 C135 C128 105.8(12) . . ?
C135 C136 C137 126.5(16) . . ?
C135 C136 H136 116.7 . . ?
C137 C136 H136 116.7 . . ?
C138 C137 C136 115.4(16) . . ?
C138 C137 H137 122.3 . . ?
C136 C137 H137 122.3 . . ?
C137 C138 C139 120.6(17) . . ?
C137 C138 H138 119.7 . . ?
C139 C138 H138 119.7 . . ?
C138 C139 C140 122.8(16) . . ?
C138 C139 H139 118.6 . . ?
C140 C139 H139 118.6 . . ?
C135 C140 C139 117.3(15) . . ?
C135 C140 H140 121.3 . . ?
C139 C140 H140 121.3 . . ?
C128 O30X C40X 78.1(10) . . ?
C128 O30X H30X 109.5 . . ?
C40X O30X H30X 59.1 . . ?
C34X C29X C30X 116.3(15) . . ?
C34X C29X C128 123.9(15) . . ?
C30X C29X C128 118.6(14) . . ?
C31X C30X C29X 122.7(16) . . ?
C31X C30X H30A 118.7 . . ?
C29X C30X H30A 118.7 . . ?
C32X C31X C30X 118.0(18) . . ?
C32X C31X H31X 121.0 . . ?
C30X C31X H31X 121.0 . . ?
C31X C32X C33X 123(2) . . ?
C31X C32X H32X 118.6 . . ?
C33X C32X H32X 118.6 . . ?
C32X C33X C34X 118.2(18) . . ?
C32X C33X H33X 120.9 . . ?
C34X C33X H33X 120.9 . . ?
C29X C34X C33X 122.2(16) . . ?
C29X C34X H34X 118.9 . . ?
C33X C34X H34X 118.9 . . ?
C36X C35X C40X 108.5(16) . . ?
C36X C35X C128 151.8(15) . . ?
C40X C35X C128 90.6(13) . . ?
C35X C36X C37X 129.1(18) . . ?
C35X C36X H36X 115.4 . . ?
C37X C36X H36X 115.4 . . ?
C38X C37X C36X 118.1(18) . . ?
C38X C37X H37X 121.0 . . ?
C36X C37X H37X 121.0 . . ?
C39X C38X C37X 117.9(19) . . ?
C39X C38X H38X 121.0 . . ?
C37X C38X H38X 121.0 . . ?
C38X C39X C40X 119.7(18) . . ?
C38X C39X H39X 120.1 . . ?
C40X C39X H39X 120.1 . . ?
C39X C40X C35X 126.7(18) . . ?
C39X C40X O30X 150.5(18) . . ?
C35X C40X O30X 80.4(13) . . ?
C39X C40X H40X 116.7 . . ?
C35X C40X H40X 116.7 . . ?
O30X C40X H40X 38.4 . . ?
C142 O31 V8 130.8(4) . . ?
C142 O32 V1 134.9(4) . . ?
O32 C142 O31 126.6(6) . . ?
O32 C142 C143 116.1(6) . . ?
O31 C142 C143 117.3(6) . . ?
C143 O33 H33A 109.5 . . ?
O33 C143 C144 108.4(6) . . ?
O33 C143 C150 109.4(7) . . ?
C144 C143 C150 111.5(6) . . ?
O33 C143 C142 108.1(6) . . ?
C144 C143 C142 109.8(6) . . ?
C150 C143 C142 109.7(5) . . ?
C149 C144 C145 115.4(10) . . ?
C149 C144 C143 120.4(9) . . ?
C145 C144 C143 124.2(7) . . ?
C144 C145 C146 120.6(11) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C147 C146 C145 120.7(14) . . ?
C147 C146 H146 119.6 . . ?
C145 C146 H146 119.6 . . ?
C148 C147 C146 121.3(14) . . ?
C148 C147 H147 119.4 . . ?
C146 C147 H147 119.4 . . ?
C147 C148 C149 119.5(13) . . ?
C147 C148 H148 120.2 . . ?
C149 C148 H148 120.2 . . ?
C144 C149 C148 122.1(13) . . ?
C144 C149 H149 119.0 . . ?
C148 C149 H149 119.0 . . ?
C155 C150 C151 120.1(8) . . ?
C155 C150 C143 118.8(9) . . ?
C151 C150 C143 121.1(7) . . ?
C150 C151 C152 120.3(10) . . ?
C150 C151 H151 119.8 . . ?
C152 C151 H151 119.8 . . ?
C151 C152 C153 117.7(12) . . ?
C151 C152 H152 121.1 . . ?
C153 C152 H152 121.1 . . ?
C154 C153 C152 120.9(10) . . ?
C154 C153 H153 119.6 . . ?
C152 C153 H153 119.6 . . ?
C153 C154 C155 121.6(13) . . ?
C153 C154 H154 119.2 . . ?
C155 C154 H154 119.2 . . ?
C150 C155 C154 119.4(13) . . ?
C150 C155 H155 120.3 . . ?
C154 C155 H155 120.3 . . ?
C156 O34 V8 136.0(4) . . ?
C156 O35 V1 130.3(4) . . ?
O35 C156 O34 126.0(5) . . ?
O35 C156 C157 118.4(5) . . ?
O34 C156 C157 115.6(5) . . ?
O36 C157 C156 109.3(5) . . ?
O36 C157 C164 109.6(5) . . ?
C156 C157 C164 106.6(4) . . ?
O36 C157 C158 107.5(5) . . ?
C156 C157 C158 111.2(5) . . ?
C164 C157 C158 112.5(5) . . ?
C157 O36 H36A 109.5 . . ?
C163 C158 C159 118.1(7) . . ?
C163 C158 C157 124.1(5) . . ?
C159 C158 C157 117.6(6) . . ?
C158 C159 C160 121.6(8) . . ?
C158 C159 H159 119.2 . . ?
C160 C159 H159 119.2 . . ?
C161 C160 C159 120.0(7) . . ?
C161 C160 H160 120.0 . . ?
C159 C160 H160 120.0 . . ?
C160 C161 C162 118.8(7) . . ?
C160 C161 H161 120.6 . . ?
C162 C161 H161 120.6 . . ?
C161 C162 C163 121.3(7) . . ?
C161 C162 H162 119.4 . . ?
C163 C162 H162 119.4 . . ?
C158 C163 C162 120.1(6) . . ?
C158 C163 H163 120.0 . . ?
C162 C163 H163 120.0 . . ?
C165 C164 C169 120.6(6) . . ?
C165 C164 C157 121.1(6) . . ?
C169 C164 C157 118.3(6) . . ?
C164 C165 C166 120.4(7) . . ?
C164 C165 H165 119.8 . . ?
C166 C165 H165 119.8 . . ?
C165 C166 C167 120.3(8) . . ?
C165 C166 H166 119.9 . . ?
C167 C166 H166 119.9 . . ?
C166 C167 C168 119.1(7) . . ?
C166 C167 H167 120.4 . . ?
C168 C167 H167 120.4 . . ?
C169 C168 C167 120.5(7) . . ?
C169 C168 H168 119.7 . . ?
C167 C168 H168 119.7 . . ?
C168 C169 C164 119.0(8) . . ?
C168 C169 H169 120.5 . . ?
C164 C169 H169 120.5 . . ?
C170 O37 V1 130.1(4) . . ?
C170 O37 V2 127.9(4) . . ?
V1 O37 V2 100.07(17) . . ?
O37 C170 C171 109.1(5) . . ?
O37 C170 H17A 109.9 . . ?
C171 C170 H17A 109.9 . . ?
O37 C170 H17B 109.9 . . ?
C171 C170 H17B 109.9 . . ?
H17A C170 H17B 108.3 . . ?
C170 C171 Na1X 113.4(6) . . ?
C170 C171 H17C 109.5 . . ?
Na1X C171 H17C 17.6 . . ?
C170 C171 H17D 109.5 . . ?
Na1X C171 H17D 121.0 . . ?
H17C C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
Na1X C171 H17E 92.3 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C172 O38 V2 126.3(4) . . ?
C172 O38 V1 123.7(3) . . ?
V2 O38 V1 98.39(17) . . ?
O38 C172 C173 111.0(6) . . ?
O38 C172 H17F 109.4 . . ?
C173 C172 H17F 109.4 . . ?
O38 C172 H17G 109.4 . . ?
C173 C172 H17G 109.4 . . ?
H17F C172 H17G 108.0 . . ?
C172 C173 H17H 109.5 . . ?
C172 C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C172 C173 H17J 109.5 . . ?
H17H C173 H17J 109.5 . . ?
H17I C173 H17J 109.5 . . ?
C174 O39 V4 130.4(4) . . ?
C174 O39 V3 128.9(4) . . ?
V4 O39 V3 99.94(17) . . ?
O39 C174 C175 110.8(6) . . ?
O39 C174 H17K 109.5 . . ?
C175 C174 H17K 109.5 . . ?
O39 C174 H17L 109.5 . . ?
C175 C174 H17L 109.5 . . ?
H17K C174 H17L 108.1 . . ?
C174 C175 H17M 109.5 . . ?
C174 C175 H17N 109.5 . . ?
H17M C175 H17N 109.5 . . ?
C174 C175 H17O 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C176 O40 V3 127.0(4) . . ?
C176 O40 V4 124.8(3) . . ?
V3 O40 V4 98.16(18) . . ?
O40 C176 C177 112.6(6) . . ?
O40 C176 H17P 109.1 . . ?
C177 C176 H17P 109.1 . . ?
O40 C176 H17Q 109.1 . . ?
C177 C176 H17Q 109.1 . . ?
H17P C176 H17Q 107.8 . . ?
C176 C177 H17R 109.5 . . ?
C176 C177 H17S 109.5 . . ?
H17R C177 H17S 109.5 . . ?
C176 C177 H17T 109.5 . . ?
H17R C177 H17T 109.5 . . ?
H17S C177 H17T 109.5 . . ?
C178 O41 V5 125.5(3) . . ?
C178 O41 V6 127.0(4) . . ?
V5 O41 V6 99.47(17) . . ?
C179 C178 O41 112.0(6) . . ?
C179 C178 H17U 109.2 . . ?
O41 C178 H17U 109.2 . . ?
C179 C178 H17V 109.2 . . ?
O41 C178 H17V 109.2 . . ?
H17U C178 H17V 107.9 . . ?
C178 C179 H17W 109.5 . . ?
C178 C179 H17X 109.5 . . ?
H17W C179 H17X 109.5 . . ?
C178 C179 H17Y 109.5 . . ?
H17W C179 H17Y 109.5 . . ?
H17X C179 H17Y 109.5 . . ?
C180 O42 V6 129.0(5) . . ?
C180 O42 V5 131.0(5) . . ?
V6 O42 V5 99.32(18) . . ?
C81X C180 O42 135(2) . . ?
C181 C180 O42 125.4(16) . . ?
C181 C180 H18B 106.0 . . ?
O42 C180 H18B 106.0 . . ?
C181 C180 H18C 106.0 . . ?
O42 C180 H18C 106.0 . . ?
H18B C180 H18C 106.3 . . ?
C81X C180 H18D 103.4 . . ?
O42 C180 H18D 103.4 . . ?
C81X C180 H18E 103.4 . . ?
O42 C180 H18E 103.4 . . ?
H18D C180 H18E 105.2 . . ?
C180 C181 H81A 109.5 . . ?
C180 C181 H81B 109.5 . . ?
H81A C181 H81B 109.5 . . ?
C180 C181 H81C 109.5 . . ?
H81A C181 H81C 109.5 . . ?
H81B C181 H81C 109.5 . . ?
C180 C81X H81D 109.5 . . ?
C180 C81X H81E 109.5 . . ?
H81D C81X H81E 109.5 . . ?
C180 C81X H81F 109.5 . . ?
H81D C81X H81F 109.5 . . ?
H81E C81X H81F 109.5 . . ?
C182 O43 V8 126.9(4) . . ?
C182 O43 V7 127.2(4) . . ?
V8 O43 V7 99.1(2) . . ?
O43 C182 C183 112.6(7) . . ?
O43 C182 H18G 109.1 . . ?
C183 C182 H18G 109.1 . . ?
O43 C182 H18H 109.1 . . ?
C183 C182 H18H 109.1 . . ?
H18G C182 H18H 107.8 . . ?
C182 C183 H18I 109.5 . . ?
C182 C183 H18J 109.5 . . ?
H18I C183 H18J 109.5 . . ?
C182 C183 H18K 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
C184 O44 V7 123.7(8) . . ?
C84X O44 V7 131.7(7) . . ?
C184 O44 V8 132.9(8) . . ?
C84X O44 V8 125.1(7) . . ?
V7 O44 V8 98.3(2) . . ?
C185 C184 O44 111.5(19) . . ?
C185 C184 H18F 109.3 . . ?
O44 C184 H18F 109.3 . . ?
C185 C184 H18L 109.3 . . ?
O44 C184 H18L 109.3 . . ?
H18F C184 H18L 108.0 . . ?
C184 C185 H18M 109.5 . . ?
C184 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C184 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C85X C84X O44 107.0(18) . . ?
C85X C84X H84A 110.3 . . ?
O44 C84X H84A 110.3 . . ?
C85X C84X H84B 110.3 . . ?
O44 C84X H84B 110.3 . . ?
H84A C84X H84B 108.6 . . ?
C84X C85X H85A 109.5 . . ?
C84X C85X H85B 109.5 . . ?
H85A C85X H85B 109.5 . . ?
C84X C85X H85C 109.5 . . ?
H85A C85X H85C 109.5 . . ?
H85B C85X H85C 109.5 . . ?
O45 Na1 O47 174.7(6) . . ?
O45 Na1 O46 90.2(2) . . ?
O47 Na1 O46 90.1(2) . . ?
O45 Na1 O48 89.7(2) . . ?
O47 Na1 O48 89.6(2) . . ?
O46 Na1 O48 174.9(6) . . ?
C171 Na1X O45 82.0(4) . . ?
C171 Na1X O48 155.9(6) . . ?
O45 Na1X O48 78.2(5) . . ?
C171 Na1X O47 125.7(6) . . ?
O45 Na1X O47 123.0(10) . . ?
O48 Na1X O47 77.2(6) . . ?
C171 Na1X O46 63.6(4) . . ?
O45 Na1X O46 76.8(5) . . ?
O48 Na1X O46 123.7(10) . . ?
O47 Na1X O46 75.8(5) . . ?
N1 C186 C187 170.5(19) . . ?
C186 C187 H18P 109.5 . . ?
C186 C187 H18Q 109.5 . . ?
H18P C187 H18Q 109.5 . . ?
C186 C187 H18R 109.5 . . ?
H18P C187 H18R 109.5 . . ?
H18Q C187 H18R 109.5 . . ?
N1X C86X C87X 157(4) . . ?
C86X C87X H87A 109.5 . . ?
C86X C87X H87B 109.5 . . ?
H87A C87X H87B 109.5 . . ?
C86X C87X H87C 109.5 . . ?
H87A C87X H87C 109.5 . . ?
H87B C87X H87C 109.5 . . ?
N2 C188 C189 149(5) . . ?
C188 C189 H18S 109.5 . . ?
C188 C189 H18T 109.5 . . ?
H18S C189 H18T 109.5 . . ?
C188 C189 H18U 109.5 . . ?
H18S C189 H18U 109.5 . . ?
H18T C189 H18U 109.5 . . ?
N2X C88X C89X 153(4) . . ?
C88X C89X H89A 109.5 . . ?
C88X C89X H89B 109.5 . . ?
H89A C89X H89B 109.5 . . ?
C88X C89X H89C 109.5 . . ?
H89A C89X H89C 109.5 . . ?
H89B C89X H89C 109.5 . . ?
N3 C190 C191 177(3) . . ?
C190 C191 H19A 109.5 . . ?
C190 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C190 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
N4 C192 C193 160(6) . . ?
C192 C193 H19D 109.5 . . ?
C192 C193 H19E 109.5 . . ?
H19D C193 H19E 109.5 . . ?
C192 C193 H19F 109.5 . . ?
H19D C193 H19F 109.5 . . ?
H19E C193 H19F 109.5 . . ?
N4X C92X C93X 154(6) . . ?
C92X C93X H93A 109.5 . . ?
C92X C93X H93B 109.5 . . ?
H93A C93X H93B 109.5 . . ?
C92X C93X H93C 109.5 . . ?
H93A C93X H93C 109.5 . . ?
H93B C93X H93C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O43 V8 O45 V1 -141.3(3) . . . . ?
O44 V8 O45 V1 138.4(3) . . . . ?
O31 V8 O45 V1 -47.7(3) . . . . ?
O34 V8 O45 V1 41.9(3) . . . . ?
O29 V8 O45 V1 31.2(12) . . . . ?
V7 V8 O45 V1 177.4(2) . . . . ?
O43 V8 O45 Na1 30.4(4) . . . . ?
O44 V8 O45 Na1 -49.9(4) . . . . ?
O31 V8 O45 Na1 124.0(4) . . . . ?
O34 V8 O45 Na1 -146.4(4) . . . . ?
O29 V8 O45 Na1 -157.0(10) . . . . ?
V7 V8 O45 Na1 -10.9(4) . . . . ?
V1 V8 O45 Na1 171.7(5) . . . . ?
O43 V8 O45 Na1X 3.5(6) . . . . ?
O44 V8 O45 Na1X -76.8(6) . . . . ?
O31 V8 O45 Na1X 97.1(6) . . . . ?
O34 V8 O45 Na1X -173.3(6) . . . . ?
O29 V8 O45 Na1X 176.1(11) . . . . ?
V7 V8 O45 Na1X -37.8(6) . . . . ?
V1 V8 O45 Na1X 144.8(6) . . . . ?
O38 V2 O46 V3 144.4(2) . . . . ?
O37 V2 O46 V3 -135.6(2) . . . . ?
O4 V2 O46 V3 -42.6(3) . . . . ?
O7 V2 O46 V3 47.1(3) . . . . ?
V1 V2 O46 V3 -173.78(19) . . . . ?
O38 V2 O46 Na1 -39.1(4) . . . . ?
O37 V2 O46 Na1 40.9(4) . . . . ?
O4 V2 O46 Na1 133.9(4) . . . . ?
O7 V2 O46 Na1 -136.3(4) . . . . ?
V1 V2 O46 Na1 2.8(4) . . . . ?
V3 V2 O46 Na1 176.5(5) . . . . ?
O38 V2 O46 Na1X -66.9(6) . . . . ?
O37 V2 O46 Na1X 13.1(6) . . . . ?
O4 V2 O46 Na1X 106.2(6) . . . . ?
O7 V2 O46 Na1X -164.1(6) . . . . ?
V1 V2 O46 Na1X -25.0(6) . . . . ?
V3 V2 O46 Na1X 148.8(6) . . . . ?
O41 V5 O47 V4 -143.1(2) . . . . ?
O42 V5 O47 V4 137.2(3) . . . . ?
O14 V5 O47 V4 -48.7(3) . . . . ?
O17 V5 O47 V4 41.1(3) . . . . ?
V6 V5 O47 V4 176.0(2) . . . . ?
O41 V5 O47 Na1 34.3(4) . . . . ?
O42 V5 O47 Na1 -45.4(4) . . . . ?
O14 V5 O47 Na1 128.6(4) . . . . ?
O17 V5 O47 Na1 -141.5(4) . . . . ?
V6 V5 O47 Na1 -6.7(4) . . . . ?
V4 V5 O47 Na1 177.4(5) . . . . ?
O41 V5 O47 Na1X 62.7(6) . . . . ?
O42 V5 O47 Na1X -17.0(6) . . . . ?
O14 V5 O47 Na1X 157.0(6) . . . . ?
O17 V5 O47 Na1X -113.1(6) . . . . ?
V6 V5 O47 Na1X 21.7(6) . . . . ?
V4 V5 O47 Na1X -154.2(6) . . . . ?
O42 V6 O48 V7 -138.2(3) . . . . ?
O41 V6 O48 V7 141.9(3) . . . . ?
O22 V6 O48 V7 47.5(3) . . . . ?
O25 V6 O48 V7 -43.1(3) . . . . ?
V5 V6 O48 V7 -178.5(2) . . . . ?
O42 V6 O48 Na1 39.9(4) . . . . ?
O41 V6 O48 Na1 -40.0(4) . . . . ?
O22 V6 O48 Na1 -134.4(4) . . . . ?
O25 V6 O48 Na1 135.0(4) . . . . ?
V5 V6 O48 Na1 -0.3(4) . . . . ?
V7 V6 O48 Na1 178.1(5) . . . . ?
O42 V6 O48 Na1X 10.8(6) . . . . ?
O41 V6 O48 Na1X -69.1(6) . . . . ?
O22 V6 O48 Na1X -163.5(6) . . . . ?
O25 V6 O48 Na1X 105.9(6) . . . . ?
V5 V6 O48 Na1X -29.4(6) . . . . ?
V7 V6 O48 Na1X 149.0(7) . . . . ?
V1 O1 C1 O2 2.7(9) . . . . ?
V1 O1 C1 C2 -179.5(4) . . . . ?
V2 O2 C1 O1 -0.5(9) . . . . ?
V2 O2 C1 C2 -178.2(4) . . . . ?
O1 C1 C2 O3 -174.5(5) . . . . ?
O2 C1 C2 O3 3.5(7) . . . . ?
O1 C1 C2 C9 67.7(7) . . . . ?
O2 C1 C2 C9 -114.3(6) . . . . ?
O1 C1 C2 C3 -59.9(7) . . . . ?
O2 C1 C2 C3 118.1(6) . . . . ?
O3 C2 C3 C8 -145.0(6) . . . . ?
C9 C2 C3 C8 -24.0(9) . . . . ?
C1 C2 C3 C8 99.6(7) . . . . ?
O3 C2 C3 C4 40.8(8) . . . . ?
C9 C2 C3 C4 161.8(7) . . . . ?
C1 C2 C3 C4 -74.6(8) . . . . ?
C8 C3 C4 C5 2.8(13) . . . . ?
C2 C3 C4 C5 177.2(8) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C4 C5 C6 C7 -0.8(14) . . . . ?
C5 C6 C7 C8 1.0(12) . . . . ?
C4 C3 C8 C7 -2.6(11) . . . . ?
C2 C3 C8 C7 -176.9(6) . . . . ?
C6 C7 C8 C3 0.8(11) . . . . ?
O3 C2 C9 C14 -165.0(6) . . . . ?
C3 C2 C9 C14 75.0(8) . . . . ?
C1 C2 C9 C14 -47.7(7) . . . . ?
O3 C2 C9 C10 13.6(7) . . . . ?
C3 C2 C9 C10 -106.4(7) . . . . ?
C1 C2 C9 C10 130.9(6) . . . . ?
C14 C9 C10 C11 0.7(10) . . . . ?
C2 C9 C10 C11 -178.0(6) . . . . ?
C9 C10 C11 C12 -2.0(12) . . . . ?
C10 C11 C12 C13 1.8(12) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C10 C9 C14 C13 0.7(10) . . . . ?
C2 C9 C14 C13 179.4(6) . . . . ?
C12 C13 C14 C9 -0.9(11) . . . . ?
V3 O5 C15 O4 9.9(9) . . . . ?
V3 O5 C15 C16 -171.9(4) . . . . ?
V2 O4 C15 O5 -6.8(10) . . . . ?
V2 O4 C15 C16 174.9(4) . . . . ?
O5 C15 C16 O6 -8.5(7) . . . . ?
O4 C15 C16 O6 169.9(5) . . . . ?
O5 C15 C16 C23 -125.5(5) . . . . ?
O4 C15 C16 C23 52.9(6) . . . . ?
O5 C15 C16 C17 111.9(6) . . . . ?
O4 C15 C16 C17 -69.7(6) . . . . ?
O6 C16 C17 C18 -43.1(9) . . . . ?
C23 C16 C17 C18 75.9(9) . . . . ?
C15 C16 C17 C18 -163.4(8) . . . . ?
O6 C16 C17 C22 140.4(8) . . . . ?
C23 C16 C17 C22 -100.6(9) . . . . ?
C15 C16 C17 C22 20.1(10) . . . . ?
C22 C17 C18 C19 0.9(16) . . . . ?
C16 C17 C18 C19 -175.9(10) . . . . ?
C17 C18 C19 C20 -9(2) . . . . ?
C18 C19 C20 C21 14(2) . . . . ?
C19 C20 C21 C22 -12(2) . . . . ?
C20 C21 C22 C17 3(2) . . . . ?
C18 C17 C22 C21 2.1(16) . . . . ?
C16 C17 C22 C21 178.6(10) . . . . ?
O6 C16 C23 C28 -29.5(8) . . . . ?
C15 C16 C23 C28 89.1(7) . . . . ?
C17 C16 C23 C28 -149.9(6) . . . . ?
O6 C16 C23 C24 157.3(6) . . . . ?
C15 C16 C23 C24 -84.2(7) . . . . ?
C17 C16 C23 C24 36.8(8) . . . . ?
C28 C23 C24 C25 1.1(12) . . . . ?
C16 C23 C24 C25 174.6(8) . . . . ?
C23 C24 C25 C26 3.4(15) . . . . ?
C24 C25 C26 C27 -5.3(17) . . . . ?
C25 C26 C27 C28 2.6(16) . . . . ?
C24 C23 C28 C27 -3.9(11) . . . . ?
C16 C23 C28 C27 -177.3(7) . . . . ?
C26 C27 C28 C23 2.2(14) . . . . ?
V3 O8 C29 O7 -2.1(10) . . . . ?
V3 O8 C29 C30 179.8(4) . . . . ?
V2 O7 C29 O8 6.2(9) . . . . ?
V2 O7 C29 C30 -175.7(4) . . . . ?
O8 C29 C30 O9 173.3(5) . . . . ?
O7 C29 C30 O9 -5.0(8) . . . . ?
O8 C29 C30 C37 54.1(7) . . . . ?
O7 C29 C30 C37 -124.1(6) . . . . ?
O8 C29 C30 C31 -65.1(9) . . . . ?
O7 C29 C30 C31 116.7(8) . . . . ?
O9 C30 C31 C32 150.5(12) . . . . ?
C29 C30 C31 C32 29.6(15) . . . . ?
C37 C30 C31 C32 -90.6(13) . . . . ?
O9 C30 C31 C36 -25.8(14) . . . . ?
C29 C30 C31 C36 -146.7(11) . . . . ?
C37 C30 C31 C36 93.1(13) . . . . ?
C36 C31 C32 C33 -5(2) . . . . ?
C30 C31 C32 C33 179.0(13) . . . . ?
C31 C32 C33 C34 -3(3) . . . . ?
C32 C33 C34 C35 16(3) . . . . ?
C33 C34 C35 C36 -22(3) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
C30 C31 C36 C35 175.2(15) . . . . ?
C34 C35 C36 C31 15(3) . . . . ?
O9 C30 C37 C42 -27.9(10) . . . . ?
C29 C30 C37 C42 91.6(9) . . . . ?
C31 C30 C37 C42 -147.9(8) . . . . ?
O9 C30 C37 C38 159.0(8) . . . . ?
C29 C30 C37 C38 -81.5(10) . . . . ?
C31 C30 C37 C38 39.0(10) . . . . ?
C42 C37 C38 C39 1.5(15) . . . . ?
C30 C37 C38 C39 174.8(9) . . . . ?
C37 C38 C39 C40 2.6(18) . . . . ?
C38 C39 C40 C41 -6(2) . . . . ?
C39 C40 C41 C42 6(2) . . . . ?
C38 C37 C42 C41 -2.4(14) . . . . ?
C30 C37 C42 C41 -175.8(9) . . . . ?
C40 C41 C42 C37 -1.0(17) . . . . ?
V4 O11 C43 O10 6.4(10) . . . . ?
V4 O11 C43 C44 -174.8(5) . . . . ?
V3 O10 C43 O11 -4.0(10) . . . . ?
V3 O10 C43 C44 177.1(5) . . . . ?
O11 C43 C44 O12 -179.0(6) . . . . ?
O10 C43 C44 O12 -0.1(9) . . . . ?
O11 C43 C44 C45 63.1(8) . . . . ?
O10 C43 C44 C45 -118.0(7) . . . . ?
O11 C43 C44 C51X -62.8(8) . . . . ?
O10 C43 C44 C51X 116.1(7) . . . . ?
O11 C43 C44 C51 -62.8(8) . . . . ?
O10 C43 C44 C51 116.1(7) . . . . ?
O12 C44 C45 C46 179.7(7) . . . . ?
C43 C44 C45 C46 -64.0(9) . . . . ?
C51X C44 C45 C46 57.3(10) . . . . ?
C51 C44 C45 C46 57.3(10) . . . . ?
O12 C44 C45 C50 -6.1(11) . . . . ?
C43 C44 C45 C50 110.2(10) . . . . ?
C51X C44 C45 C50 -128.5(10) . . . . ?
C51 C44 C45 C50 -128.5(10) . . . . ?
C50 C45 C46 C47 5.0(13) . . . . ?
C44 C45 C46 C47 179.7(7) . . . . ?
C45 C46 C47 C48 -3.2(14) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C50 -3(2) . . . . ?
C46 C45 C50 C49 -5.6(17) . . . . ?
C44 C45 C50 C49 179.8(11) . . . . ?
C48 C49 C50 C45 5(2) . . . . ?
O12 C44 C51 C56 -90.9(8) . . . . ?
C43 C44 C51 C56 153.1(6) . . . . ?
C45 C44 C51 C56 32.7(10) . . . . ?
O12 C44 C51 C52 79.5(9) . . . . ?
C43 C44 C51 C52 -36.5(9) . . . . ?
C45 C44 C51 C52 -157.0(7) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
C44 C51 C52 C53 -171.1(8) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C54 C55 C56 -0.3(8) . . . . ?
C52 C51 C56 C55 1.0(6) . . . . ?
C44 C51 C56 C55 171.7(8) . . . . ?
C54 C55 C56 C51 -0.6(8) . . . . ?
O12 C44 C51X C52X 79.5(9) . . . . ?
C43 C44 C51X C52X -36.5(9) . . . . ?
C45 C44 C51X C52X -157.0(7) . . . . ?
O12 C44 C51X C56X -150.2(14) . . . . ?
C43 C44 C51X C56X 93.8(14) . . . . ?
C45 C44 C51X C56X -26.6(16) . . . . ?
C56X C51X C52X C53X 45(3) . . . . ?
C44 C51X C52X C53X -176(2) . . . . ?
C51X C52X C53X C54X -28(5) . . . . ?
C52X C53X C54X C55X 0(5) . . . . ?
C53X C54X C55X C56X 1(5) . . . . ?
C52X C51X C56X C55X -40(2) . . . . ?
C44 C51X C56X C55X -178.2(18) . . . . ?
C54X C55X C56X C51X 23(4) . . . . ?
V5 O14 C57 O13 -4.0(8) . . . . ?
V5 O14 C57 C58 175.9(3) . . . . ?
V4 O13 C57 O14 -16.8(8) . . . . ?
V4 O13 C57 C58 163.3(4) . . . . ?
O14 C57 C58 O15 164.3(5) . . . . ?
O13 C57 C58 O15 -15.8(6) . . . . ?
O14 C57 C58 C59 46.5(6) . . . . ?
O13 C57 C58 C59 -133.6(5) . . . . ?
O14 C57 C58 C65 -76.7(6) . . . . ?
O13 C57 C58 C65 103.2(6) . . . . ?
O15 C58 C59 C60 159.6(6) . . . . ?
C65 C58 C59 C60 40.4(8) . . . . ?
C57 C58 C59 C60 -81.6(7) . . . . ?
O15 C58 C59 C64 -23.2(7) . . . . ?
C65 C58 C59 C64 -142.4(6) . . . . ?
C57 C58 C59 C64 95.7(7) . . . . ?
C64 C59 C60 C61 0.5(10) . . . . ?
C58 C59 C60 C61 177.8(6) . . . . ?
C59 C60 C61 C62 1.1(11) . . . . ?
C60 C61 C62 C63 -2.7(12) . . . . ?
C61 C62 C63 C64 2.7(13) . . . . ?
C60 C59 C64 C63 -0.5(10) . . . . ?
C58 C59 C64 C63 -177.8(6) . . . . ?
C62 C63 C64 C59 -1.1(11) . . . . ?
O15 C58 C65 C66 104.7(8) . . . . ?
C59 C58 C65 C66 -136.3(8) . . . . ?
C57 C58 C65 C66 -15.0(10) . . . . ?
O15 C58 C65 C70 -71.1(7) . . . . ?
C59 C58 C65 C70 47.8(8) . . . . ?
C57 C58 C65 C70 169.1(6) . . . . ?
C70 C65 C66 C67 2.0(15) . . . . ?
C58 C65 C66 C67 -173.9(10) . . . . ?
C65 C66 C67 C68 -2.9(19) . . . . ?
C66 C67 C68 C69 1.6(19) . . . . ?
C67 C68 C69 C70 0.6(15) . . . . ?
C66 C65 C70 C69 0.1(12) . . . . ?
C58 C65 C70 C69 176.2(7) . . . . ?
C68 C69 C70 C65 -1.5(13) . . . . ?
V5 O17 C71 O16 -6.7(10) . . . . ?
V5 O17 C71 C72 172.2(4) . . . . ?
V4 O16 C71 O17 -13.7(9) . . . . ?
V4 O16 C71 C72 167.4(4) . . . . ?
O17 C71 C72 O18 -4.9(8) . . . . ?
O16 C71 C72 O18 174.1(6) . . . . ?
O17 C71 C72 C73 115.3(6) . . . . ?
O16 C71 C72 C73 -65.7(7) . . . . ?
O17 C71 C72 C79 -121.3(6) . . . . ?
O16 C71 C72 C79 57.7(8) . . . . ?
O18 C72 C73 C78 133.1(12) . . . . ?
C79 C72 C73 C78 -107.4(12) . . . . ?
C71 C72 C73 C78 13.0(14) . . . . ?
O18 C72 C73 C74 -37.5(9) . . . . ?
C79 C72 C73 C74 82.1(9) . . . . ?
C71 C72 C73 C74 -157.5(8) . . . . ?
C78 C73 C74 C75 8.6(17) . . . . ?
C72 C73 C74 C75 -179.7(9) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C74 C75 C76 C77 -3(2) . . . . ?
C75 C76 C77 C78 4(3) . . . . ?
C74 C73 C78 C77 -8(2) . . . . ?
C72 C73 C78 C77 -178.7(14) . . . . ?
C76 C77 C78 C73 2(3) . . . . ?
O18 C72 C79 C80 -20.2(8) . . . . ?
C73 C72 C79 C80 -140.1(7) . . . . ?
C71 C72 C79 C80 96.5(7) . . . . ?
O18 C72 C79 C84 162.7(5) . . . . ?
C73 C72 C79 C84 42.8(8) . . . . ?
C71 C72 C79 C84 -80.5(7) . . . . ?
C84 C79 C80 C81 -3.2(12) . . . . ?
C72 C79 C80 C81 179.7(7) . . . . ?
C79 C80 C81 C82 4.7(15) . . . . ?
C80 C81 C82 C83 -4.0(15) . . . . ?
C81 C82 C83 C84 1.8(13) . . . . ?
C80 C79 C84 C83 0.9(9) . . . . ?
C72 C79 C84 C83 178.0(5) . . . . ?
C82 C83 C84 C79 -0.2(10) . . . . ?
V5 O19 C85 O20 0.2(9) . . . . ?
V5 O19 C85 C86 179.2(4) . . . . ?
V6 O20 C85 O19 0.8(9) . . . . ?
V6 O20 C85 C86 -178.2(4) . . . . ?
O19 C85 C86 O21 -167.6(6) . . . . ?
O20 C85 C86 O21 11.6(8) . . . . ?
O19 C85 C86 C93 72.1(9) . . . . ?
O20 C85 C86 C93 -108.7(8) . . . . ?
O19 C85 C86 C87 -51.6(8) . . . . ?
O20 C85 C86 C87 127.5(6) . . . . ?
O21 C86 C87 C92 -147.7(7) . . . . ?
C93 C86 C87 C92 -27.4(10) . . . . ?
C85 C86 C87 C92 94.8(8) . . . . ?
O21 C86 C87 C88 34.2(9) . . . . ?
C93 C86 C87 C88 154.5(8) . . . . ?
C85 C86 C87 C88 -83.3(9) . . . . ?
C92 C87 C88 C89 3.0(14) . . . . ?
C86 C87 C88 C89 -178.9(8) . . . . ?
C87 C88 C89 C90 -2.8(15) . . . . ?
C88 C89 C90 C91 0.9(17) . . . . ?
C89 C90 C91 C92 0.7(18) . . . . ?
C90 C91 C92 C87 -0.5(16) . . . . ?
C88 C87 C92 C91 -1.3(14) . . . . ?
C86 C87 C92 C91 -179.4(8) . . . . ?
O21 C86 C93 C98 40.4(14) . . . . ?
C87 C86 C93 C98 -79.2(14) . . . . ?
C85 C86 C93 C98 161.2(11) . . . . ?
O21 C86 C93 C94 -126.1(14) . . . . ?
C87 C86 C93 C94 114.3(15) . . . . ?
C85 C86 C93 C94 -5.4(17) . . . . ?
C98 C93 C94 C95 13(3) . . . . ?
C86 C93 C94 C95 -179.3(16) . . . . ?
C93 C94 C95 C96 -4(3) . . . . ?
C94 C95 C96 C97 -4(3) . . . . ?
C95 C96 C97 C98 3(3) . . . . ?
C94 C93 C98 C97 -15(2) . . . . ?
C86 C93 C98 C97 177.1(12) . . . . ?
C96 C97 C98 C93 8(3) . . . . ?
V7 O23 C99 O22 9.9(12) . . . . ?
V7 O23 C99 C100 -171.3(5) . . . . ?
V6 O22 C99 O23 -0.3(11) . . . . ?
V6 O22 C99 C100 -179.1(4) . . . . ?
O23 C99 C100 O24 24.4(9) . . . . ?
O22 C99 C100 O24 -156.6(6) . . . . ?
O23 C99 C100 C107 -94.5(7) . . . . ?
O22 C99 C100 C107 84.4(7) . . . . ?
O23 C99 C100 C101 140.6(6) . . . . ?
O22 C99 C100 C101 -40.4(8) . . . . ?
O24 C100 C101 C102 -150.4(6) . . . . ?
C99 C100 C101 C102 92.8(7) . . . . ?
C107 C100 C101 C102 -29.7(9) . . . . ?
O24 C100 C101 C106 34.2(8) . . . . ?
C99 C100 C101 C106 -82.7(7) . . . . ?
C107 C100 C101 C106 154.8(6) . . . . ?
C106 C101 C102 C103 -2.5(10) . . . . ?
C100 C101 C102 C103 -178.0(6) . . . . ?
C101 C102 C103 C104 1.9(11) . . . . ?
C102 C103 C104 C105 -0.1(12) . . . . ?
C103 C104 C105 C106 -1.0(13) . . . . ?
C104 C105 C106 C101 0.4(13) . . . . ?
C102 C101 C106 C105 1.4(11) . . . . ?
C100 C101 C106 C105 177.0(7) . . . . ?
O24 C100 C107 C108 -144.6(7) . . . . ?
C99 C100 C107 C108 -26.2(9) . . . . ?
C101 C100 C107 C108 95.8(8) . . . . ?
O24 C100 C107 C112 35.2(9) . . . . ?
C99 C100 C107 C112 153.6(6) . . . . ?
C101 C100 C107 C112 -84.4(8) . . . . ?
C112 C107 C108 C109 -3.4(13) . . . . ?
C100 C107 C108 C109 176.4(8) . . . . ?
C107 C108 C109 C110 1.7(15) . . . . ?
C108 C109 C110 C111 3.3(16) . . . . ?
C109 C110 C111 C112 -6.1(16) . . . . ?
C110 C111 C112 C107 4.3(15) . . . . ?
C108 C107 C112 C111 0.5(12) . . . . ?
C100 C107 C112 C111 -179.3(8) . . . . ?
V7 O26 C113 O25 4.1(13) . . . . ?
V7 O26 C113 C114 -175.7(6) . . . . ?
V6 O25 C113 O26 8.5(13) . . . . ?
V6 O25 C113 C114 -171.7(6) . . . . ?
O26 C113 C114 O27 -169.0(9) . . . . ?
O25 C113 C114 O27 11.2(13) . . . . ?
O26 C113 C114 C121 -53.4(11) . . . . ?
O25 C113 C114 C121 126.8(8) . . . . ?
O26 C113 C114 C115 67.0(11) . . . . ?
O25 C113 C114 C115 -112.8(10) . . . . ?
O27 C114 C115 C120 -125.9(15) . . . . ?
C113 C114 C115 C120 -4.4(18) . . . . ?
C121 C114 C115 C120 112.6(15) . . . . ?
O27 C114 C115 C116 45.5(16) . . . . ?
C113 C114 C115 C116 166.9(13) . . . . ?
C121 C114 C115 C116 -76.1(15) . . . . ?
C120 C115 C116 C117 -3(3) . . . . ?
C114 C115 C116 C117 -175.1(17) . . . . ?
C115 C116 C117 C118 -13(4) . . . . ?
C116 C117 C118 C119 21(4) . . . . ?
C117 C118 C119 C120 -14(3) . . . . ?
C116 C115 C120 C119 9(3) . . . . ?
C114 C115 C120 C119 -179.5(13) . . . . ?
C118 C119 C120 C115 0(3) . . . . ?
O27 C114 C121 C122 29.0(13) . . . . ?
C113 C114 C121 C122 -86.8(11) . . . . ?
C115 C114 C121 C122 153.2(10) . . . . ?
O27 C114 C121 C126 -158.4(10) . . . . ?
C113 C114 C121 C126 85.8(11) . . . . ?
C115 C114 C121 C126 -34.1(13) . . . . ?
C126 C121 C122 C123 3.3(17) . . . . ?
C114 C121 C122 C123 176.2(11) . . . . ?
C121 C122 C123 C124 -5(2) . . . . ?
C122 C123 C124 C125 6(2) . . . . ?
C123 C124 C125 C126 -4.6(19) . . . . ?
C122 C121 C126 C125 -2.3(16) . . . . ?
C114 C121 C126 C125 -175.0(10) . . . . ?
C124 C125 C126 C121 3.0(17) . . . . ?
V8 O29 C127 O28 5.0(17) . . . . ?
V8 O29 C127 C128 175.9(7) . . . . ?
V7 O28 C127 O29 -9.0(17) . . . . ?
V7 O28 C127 C128 179.6(7) . . . . ?
O29 C127 C128 O30 -128.9(14) . . . . ?
O28 C127 C128 O30 43.2(16) . . . . ?
O29 C127 C128 C35X 113.0(13) . . . . ?
O28 C127 C128 C35X -74.9(13) . . . . ?
O29 C127 C128 C135 137.0(13) . . . . ?
O28 C127 C128 C135 -50.8(15) . . . . ?
O29 C127 C128 C129 2.5(17) . . . . ?
O28 C127 C128 C129 174.7(13) . . . . ?
O29 C127 C128 O30X 22.0(15) . . . . ?
O28 C127 C128 O30X -165.8(12) . . . . ?
O29 C127 C128 C29X -91.5(12) . . . . ?
O28 C127 C128 C29X 80.7(12) . . . . ?
O30 C128 C129 C130 -95.9(19) . . . . ?
C135 C128 C129 C130 3(2) . . . . ?
C127 C128 C129 C130 136.7(14) . . . . ?
O30 C128 C129 C134 58.4(18) . . . . ?
C135 C128 C129 C134 157.4(14) . . . . ?
C127 C128 C129 C134 -69.1(16) . . . . ?
C134 C129 C130 C131 0.0(3) . . . . ?
C128 C129 C130 C131 153.1(19) . . . . ?
C129 C130 C131 C132 0.1(3) . . . . ?
C130 C131 C132 C133 -0.2(7) . . . . ?
C131 C132 C133 C134 0.3(9) . . . . ?
C132 C133 C134 C129 -0.2(9) . . . . ?
C130 C129 C134 C133 0.0(7) . . . . ?
C128 C129 C134 C133 -155.3(17) . . . . ?
O30 C128 C135 C136 -81(2) . . . . ?
C129 C128 C135 C136 161.5(18) . . . . ?
C127 C128 C135 C136 27(2) . . . . ?
O30 C128 C135 C140 83.3(14) . . . . ?
C129 C128 C135 C140 -34.1(17) . . . . ?
C127 C128 C135 C140 -168.7(11) . . . . ?
C140 C135 C136 C137 -0.1(3) . . . . ?
C128 C135 C136 C137 163(2) . . . . ?
C135 C136 C137 C138 0.0(3) . . . . ?
C136 C137 C138 C139 -0.3(7) . . . . ?
C137 C138 C139 C140 0.6(10) . . . . ?
C136 C135 C140 C139 0.4(7) . . . . ?
C128 C135 C140 C139 -167.3(16) . . . . ?
C138 C139 C140 C135 -0.7(10) . . . . ?
C35X C128 O30X C40X -32.4(8) . . . . ?
C127 C128 O30X C40X 70.1(11) . . . . ?
C29X C128 O30X C40X -174.0(12) . . . . ?
C35X C128 C29X C34X -144.9(16) . . . . ?
O30X C128 C29X C34X -38.8(16) . . . . ?
C127 C128 C29X C34X 73.8(14) . . . . ?
C35X C128 C29X C30X 48(2) . . . . ?
O30X C128 C29X C30X 154.5(13) . . . . ?
C127 C128 C29X C30X -92.9(14) . . . . ?
C34X C29X C30X C31X 0.1(3) . . . . ?
C128 C29X C30X C31X 167.9(17) . . . . ?
C29X C30X C31X C32X 0.0(3) . . . . ?
C30X C31X C32X C33X -0.1(7) . . . . ?
C31X C32X C33X C34X -0.1(9) . . . . ?
C30X C29X C34X C33X -0.3(7) . . . . ?
C128 C29X C34X C33X -167.3(18) . . . . ?
C32X C33X C34X C29X 0.3(9) . . . . ?
O30X C128 C35X C36X 174(3) . . . . ?
C127 C128 C35X C36X 70(3) . . . . ?
C29X C128 C35X C36X -73(4) . . . . ?
O30X C128 C35X C40X 40.4(11) . . . . ?
C127 C128 C35X C40X -64.2(10) . . . . ?
C29X C128 C35X C40X 153.0(16) . . . . ?
C40X C35X C36X C37X 0.1(3) . . . . ?
C128 C35X C36X C37X -130(3) . . . . ?
C35X C36X C37X C38X 0.2(3) . . . . ?
C36X C37X C38X C39X -0.5(7) . . . . ?
C37X C38X C39X C40X 0.4(10) . . . . ?
C38X C39X C40X C35X 0.0(11) . . . . ?
C38X C39X C40X O30X -154(3) . . . . ?
C36X C35X C40X C39X -0.2(8) . . . . ?
C128 C35X C40X C39X 158.7(14) . . . . ?
C36X C35X C40X O30X 166.9(12) . . . . ?
C128 C35X C40X O30X -34.2(8) . . . . ?
C128 O30X C40X C39X -167(3) . . . . ?
C128 O30X C40X C35X 34.5(8) . . . . ?
V1 O32 C142 O31 -11.6(9) . . . . ?
V1 O32 C142 C143 169.2(4) . . . . ?
V8 O31 C142 O32 -6.2(9) . . . . ?
V8 O31 C142 C143 173.0(4) . . . . ?
O32 C142 C143 O33 -14.1(8) . . . . ?
O31 C142 C143 O33 166.6(6) . . . . ?
O32 C142 C143 C144 103.9(7) . . . . ?
O31 C142 C143 C144 -75.4(7) . . . . ?
O32 C142 C143 C150 -133.3(7) . . . . ?
O31 C142 C143 C150 47.5(9) . . . . ?
O33 C143 C144 C149 -41.6(11) . . . . ?
C150 C143 C144 C149 78.8(10) . . . . ?
C142 C143 C144 C149 -159.4(9) . . . . ?
O33 C143 C144 C145 138.5(9) . . . . ?
C150 C143 C144 C145 -101.1(10) . . . . ?
C142 C143 C144 C145 20.7(11) . . . . ?
C149 C144 C145 C146 4.4(17) . . . . ?
C143 C144 C145 C146 -175.7(10) . . . . ?
C144 C145 C146 C147 -5(2) . . . . ?
C145 C146 C147 C148 0(3) . . . . ?
C146 C147 C148 C149 5(3) . . . . ?
C145 C144 C149 C148 0.4(18) . . . . ?
C143 C144 C149 C148 -179.5(12) . . . . ?
C147 C148 C149 C144 -5(3) . . . . ?
O33 C143 C150 C155 -24.1(9) . . . . ?
C144 C143 C150 C155 -144.0(7) . . . . ?
C142 C143 C150 C155 94.2(8) . . . . ?
O33 C143 C150 C151 156.4(7) . . . . ?
C144 C143 C150 C151 36.6(9) . . . . ?
C142 C143 C150 C151 -85.3(8) . . . . ?
C155 C150 C151 C152 -1.7(12) . . . . ?
C143 C150 C151 C152 177.8(7) . . . . ?
C150 C151 C152 C153 1.8(13) . . . . ?
C151 C152 C153 C154 -1.0(17) . . . . ?
C152 C153 C154 C155 0(2) . . . . ?
C151 C150 C155 C154 0.6(12) . . . . ?
C143 C150 C155 C154 -178.9(8) . . . . ?
C153 C154 C155 C150 0.3(17) . . . . ?
V1 O35 C156 O34 -16.5(9) . . . . ?
V1 O35 C156 C157 165.6(4) . . . . ?
V8 O34 C156 O35 -0.5(9) . . . . ?
V8 O34 C156 C157 177.5(4) . . . . ?
O35 C156 C157 O36 176.5(5) . . . . ?
O34 C156 C157 O36 -1.7(7) . . . . ?
O35 C156 C157 C164 58.0(7) . . . . ?
O34 C156 C157 C164 -120.1(6) . . . . ?
O35 C156 C157 C158 -64.9(7) . . . . ?
O34 C156 C157 C158 116.9(6) . . . . ?
O36 C157 C158 C163 109.8(7) . . . . ?
C156 C157 C158 C163 -9.9(9) . . . . ?
C164 C157 C158 C163 -129.4(7) . . . . ?
O36 C157 C158 C159 -65.1(9) . . . . ?
C156 C157 C158 C159 175.3(8) . . . . ?
C164 C157 C158 C159 55.7(9) . . . . ?
C163 C158 C159 C160 -2.0(16) . . . . ?
C157 C158 C159 C160 173.1(10) . . . . ?
C158 C159 C160 C161 0.6(19) . . . . ?
C159 C160 C161 C162 0.8(17) . . . . ?
C160 C161 C162 C163 -0.6(14) . . . . ?
C159 C158 C163 C162 2.2(12) . . . . ?
C157 C158 C163 C162 -172.7(7) . . . . ?
C161 C162 C163 C158 -0.9(13) . . . . ?
O36 C157 C164 C165 163.5(5) . . . . ?
C156 C157 C164 C165 -78.2(7) . . . . ?
C158 C157 C164 C165 43.9(7) . . . . ?
O36 C157 C164 C169 -18.4(7) . . . . ?
C156 C157 C164 C169 99.9(6) . . . . ?
C158 C157 C164 C169 -138.0(5) . . . . ?
C169 C164 C165 C166 1.4(8) . . . . ?
C157 C164 C165 C166 179.4(5) . . . . ?
C164 C165 C166 C167 -1.2(9) . . . . ?
C165 C166 C167 C168 0.5(9) . . . . ?
C166 C167 C168 C169 0.1(10) . . . . ?
C167 C168 C169 C164 0.0(10) . . . . ?
C165 C164 C169 C168 -0.7(9) . . . . ?
C157 C164 C169 C168 -178.9(5) . . . . ?
V1 O37 C170 C171 127.5(6) . . . . ?
V2 O37 C170 C171 -71.4(7) . . . . ?
O37 C170 C171 Na1X -38.5(9) . . . . ?
V2 O38 C172 C173 137.9(5) . . . . ?
V1 O38 C172 C173 -87.1(6) . . . . ?
V4 O39 C174 C175 120.3(6) . . . . ?
V3 O39 C174 C175 -71.7(8) . . . . ?
V3 O40 C176 C177 138.2(5) . . . . ?
V4 O40 C176 C177 -84.0(7) . . . . ?
V5 O41 C178 C179 -91.3(6) . . . . ?
V6 O41 C178 C179 126.5(5) . . . . ?
V6 O42 C180 C81X 81(2) . . . . ?
V5 O42 C180 C81X -88(2) . . . . ?
V6 O42 C180 C181 -75.5(18) . . . . ?
V5 O42 C180 C181 115.8(16) . . . . ?
V8 O43 C182 C183 -87.4(7) . . . . ?
V7 O43 C182 C183 127.8(6) . . . . ?
V7 O44 C184 C185 116.4(15) . . . . ?
V8 O44 C184 C185 -94.5(18) . . . . ?
V7 O44 C84X C85X -83.2(19) . . . . ?
V8 O44 C84X C85X 127.0(13) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.84 2.01 2.551(6) 121.2 . yes
O6 H6A N1 0.84 2.06 2.772(13) 141.5 . yes
O15 H15 O13 0.84 2.15 2.594(6) 113.2 . yes
O18 H18A O17 0.84 2.06 2.538(5) 115.4 . yes
O21 H21A O20 0.84 2.08 2.573(6) 116.6 . yes
O21 H21A N1X 0.84 2.58 3.15(2) 126.1 2 yes
O27 H27A N1X 0.84 2.17 2.98(3) 163.4 2 yes
C136 H136 O28 0.95 2.33 2.89(2) 117.3 . yes
O33 H33A O32 0.84 2.04 2.563(6) 120.0 . yes
O36 H36A O34 0.84 2.04 2.558(6) 119.4 . yes
C170 H17A O32 0.99 2.54 3.157(8) 120.5 . yes
C172 H17F O7 0.99 2.53 3.191(7) 123.8 . yes
C174 H17K O13 0.99 2.54 3.165(7) 120.9 . yes
C176 H17P O5 0.99 2.60 3.257(7) 123.6 . yes
C178 H17V O22 0.99 2.45 3.119(8) 124.1 . yes
C180 H18C O17 0.99 2.62 3.285(11) 124.6 . yes
C182 H18G O26 0.99 2.48 3.141(8) 124.1 . yes
C84X H84B O34 0.99 2.50 3.161(16) 123.9 . yes
C189 H18S O36 0.98 3.09 3.49(6) 105.9 . yes

_refine_diff_density_max         1.854
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.120


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2320820'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT414_3                   
;
PROBLEM: Short Intra D-H..H-X       H6A      ..H18      .       1.68 Ang.  
RESPONSE: OH hydrogen positions are rather uncertain due to fairly
low data quality. This is best fit to local el. den.
;
_vrf_PLAT341_3                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01642 Ang.  
RESPONSE: Generally fairly low data quality.
;
_vrf_PLAT420_3                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3       .     Please Check 
RESPONSE: Probably making an H-bond with a squeezed MeCN of crystallisation.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C192 H188 Na0.75 O48 V8, 8(C2 H3 N)'
_chemical_formula_sum            'C208 H212 N8 Na0.75 O48 V8'
_chemical_formula_weight         4016.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0107 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2952 0.5083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0062 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0350 0.0241 '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                   21.392(4)
_cell_length_b                   19.182(3)
_cell_length_c                   25.315(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.694(2)
_cell_angle_gamma                90
_cell_volume                     9718(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6764
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      18.58

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             4185
_exptl_transmission_factor_min   0.6636
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.415
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.6904
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            79020
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.914
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        24.471
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18641
_reflns_number_gt                10210
_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 SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    SHELXS
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
'Squeezed solvent included in the formula,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)+(0.1980P)²+19.8078P] 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         18641
_refine_ls_number_parameters     1241
_refine_ls_number_restraints     1332
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.3530
_refine_ls_wR_factor_gt          0.2962
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.013
_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
V1 V 0.52573(6) 0.68928(6) 0.59087(5) 0.0433(3) Uani 1 1 d . . . . .
V2 V 0.62051(6) 0.67933(7) 0.52830(5) 0.0468(3) Uani 1 1 d . . . . .
V3 V 0.65300(6) 0.55942(6) 0.44191(5) 0.0405(3) Uani 1 1 d . . . . .
V4 V 0.58887(6) 0.42289(6) 0.39428(5) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.5729(2) 0.7825(3) 0.6112(2) 0.0496(12) Uani 1 1 d . . . . .
O2 O 0.6435(3) 0.7753(3) 0.5651(2) 0.0567(13) Uani 1 1 d . . . . .
C1 C 0.6193(4) 0.8044(4) 0.5984(3) 0.0530(18) Uani 1 1 d . . . . .
C2 C 0.6533(4) 0.8727(4) 0.6262(4) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.7011(4) 0.8950(4) 0.6025(4) 0.095(2) Uani 1 1 d . . . . .
H3 H 0.681729 0.917417 0.572743 0.142 Uiso 1 1 calc R U . . .
C3 C 0.6923(4) 0.8486(5) 0.6878(4) 0.078(2) Uani 1 1 d D U . . .
C4 C 0.6600(5) 0.8421(5) 0.7259(4) 0.083(2) Uani 1 1 d D U . . .
H4 H 0.613609 0.852155 0.713981 0.099 Uiso 1 1 calc R U . . .
C5 C 0.6930(6) 0.8214(6) 0.7808(4) 0.106(3) Uani 1 1 d D U . . .
H5 H 0.670198 0.819491 0.806818 0.127 Uiso 1 1 calc R U . . .
C6 C 0.7581(6) 0.8037(8) 0.7971(6) 0.133(4) Uani 1 1 d D U . . .
H6 H 0.780538 0.787193 0.834414 0.160 Uiso 1 1 calc R U . . .
C7 C 0.7920(6) 0.8093(9) 0.7611(6) 0.139(4) Uani 1 1 d D U . . .
H7 H 0.838174 0.797927 0.773564 0.167 Uiso 1 1 calc R U . . .
C8 C 0.7592(5) 0.8317(7) 0.7060(5) 0.115(3) Uani 1 1 d D U . . .
H8 H 0.782945 0.835320 0.680713 0.138 Uiso 1 1 calc R U . . .
C9 C 0.6052(4) 0.9316(4) 0.6214(4) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.5459(5) 0.9365(5) 0.5780(4) 0.068(2) Uani 1 1 d . . . . .
H10 H 0.532690 0.899785 0.551198 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5045(5) 0.9928(5) 0.5718(5) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.463979 0.995505 0.540226 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5215(5) 1.0453(5) 0.6112(5) 0.079(3) Uani 1 1 d . . . . .
H12 H 0.491929 1.083286 0.608254 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5823(6) 1.0422(5) 0.6551(4) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.596065 1.079638 0.681203 0.101 Uiso 1 1 calc R U . . .
C14 C 0.6237(5) 0.9840(5) 0.6611(4) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.664337 0.980627 0.692511 0.087 Uiso 1 1 calc R U . . .
O4 O 0.7200(2) 0.6669(3) 0.5539(2) 0.0580(13) Uani 1 1 d . . . . .
O5 O 0.7422(2) 0.5836(3) 0.5018(2) 0.0475(11) Uani 1 1 d . . . . .
C15 C 0.7586(3) 0.6280(4) 0.5403(3) 0.0465(17) Uani 1 1 d . . . . .
C16 C 0.8341(4) 0.6372(5) 0.5759(3) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.8401(3) 0.6882(4) 0.6181(3) 0.0780(18) Uani 1 1 d . . . . .
H6A H 0.866585 0.673830 0.649317 0.117 Uiso 1 1 calc R U . . .
C17 C 0.8601(4) 0.5692(5) 0.6060(3) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.8702(5) 0.5613(6) 0.6621(4) 0.081(3) Uani 1 1 d . . . . .
H18 H 0.861664 0.599367 0.682639 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8926(6) 0.4989(7) 0.6894(5) 0.096(3) Uani 1 1 d . . . . .
H19 H 0.898230 0.494862 0.728241 0.115 Uiso 1 1 calc R U . . .
C20 C 0.9070(6) 0.4430(8) 0.6625(5) 0.099(4) Uani 1 1 d . . . . .
H20 H 0.925004 0.401478 0.682574 0.118 Uiso 1 1 calc R U . . .
C21 C 0.8946(5) 0.4485(6) 0.6050(5) 0.080(3) Uani 1 1 d . . . . .
H21 H 0.900807 0.409503 0.584305 0.096 Uiso 1 1 calc R U . . .
C22 C 0.8728(4) 0.5124(5) 0.5781(4) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.866522 0.516644 0.539141 0.081 Uiso 1 1 calc R U . . .
C23 C 0.8731(4) 0.6613(6) 0.5391(4) 0.079(2) Uani 1 1 d . U . . .
C24 C 0.9278(5) 0.7012(7) 0.5615(5) 0.106(3) Uani 1 1 d . U . . .
H24 H 0.938910 0.716165 0.599521 0.127 Uiso 1 1 calc R U . . .
C25 C 0.9682(6) 0.7217(10) 0.5331(6) 0.138(4) Uani 1 1 d . U . . .
H25 H 1.004694 0.752375 0.550231 0.166 Uiso 1 1 calc R U . . .
C26 C 0.9554(7) 0.6973(10) 0.4791(6) 0.136(4) Uani 1 1 d . U . . .
H26 H 0.981510 0.712890 0.457882 0.163 Uiso 1 1 calc R U . . .
C27 C 0.9043(5) 0.6499(8) 0.4560(5) 0.107(3) Uani 1 1 d . U . . .
H27 H 0.897618 0.629075 0.420375 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8628(4) 0.6332(7) 0.4857(4) 0.084(3) Uani 1 1 d . U . . .
H28 H 0.826557 0.602054 0.469415 0.101 Uiso 1 1 calc R U . . .
O7 O 0.6211(2) 0.7314(3) 0.4598(2) 0.0526(12) Uani 1 1 d . . . . .
O8 O 0.6462(3) 0.6543(3) 0.4044(2) 0.0554(13) Uani 1 1 d . . . . .
C29 C 0.6329(4) 0.7133(4) 0.4172(3) 0.0549(19) Uani 1 1 d . . . . .
C30 C 0.6256(7) 0.7724(5) 0.3747(5) 0.094(4) Uani 1 1 d . . . . .
O9 O 0.5964(5) 0.8331(4) 0.3947(4) 0.108(3) Uani 1 1 d . . . . .
H9 H 0.625064 0.864994 0.405486 0.162 Uiso 1 1 calc R U . . .
C31 C 0.6827(6) 0.7901(6) 0.3662(5) 0.113(4) Uani 1 1 d D U . . .
C32 C 0.6828(6) 0.8477(6) 0.3326(6) 0.145(5) Uani 1 1 d D U . . .
H32 H 0.642520 0.872973 0.315415 0.174 Uiso 1 1 calc R U . . .
C33 C 0.7405(7) 0.8692(8) 0.3235(7) 0.172(5) Uani 1 1 d D U . . .
H33 H 0.738528 0.908514 0.300208 0.207 Uiso 1 1 calc R U . . .
C34 C 0.8003(7) 0.8347(8) 0.3476(7) 0.187(6) Uani 1 1 d D U . . .
H34 H 0.839631 0.849187 0.341445 0.225 Uiso 1 1 calc R U . . .
C35 C 0.8003(7) 0.7780(8) 0.3811(7) 0.186(6) Uani 1 1 d D U . . .
H35 H 0.840933 0.753879 0.399843 0.224 Uiso 1 1 calc R U . . .
C36 C 0.7402(6) 0.7552(6) 0.3881(6) 0.133(4) Uani 1 1 d D U . . .
H36 H 0.741060 0.713834 0.408984 0.159 Uiso 1 1 calc R U . . .
C37 C 0.5663(6) 0.7549(6) 0.3170(4) 0.097(3) Uani 1 1 d D U . . .
C38 C 0.5052(6) 0.7870(8) 0.2982(6) 0.126(4) Uani 1 1 d D U . . .
H38 H 0.496365 0.823866 0.319712 0.152 Uiso 1 1 calc R U . . .
C39 C 0.4558(8) 0.7663(9) 0.2481(6) 0.161(5) Uani 1 1 d D U . . .
H39 H 0.412056 0.785261 0.237742 0.193 Uiso 1 1 calc R U . . .
C40 C 0.4700(7) 0.7188(9) 0.2138(6) 0.147(5) Uani 1 1 d D U . . .
H40 H 0.436567 0.706678 0.178839 0.176 Uiso 1 1 calc R U . . .
C41 C 0.5318(7) 0.6885(9) 0.2292(5) 0.139(4) Uani 1 1 d D U . . .
H41 H 0.542201 0.656270 0.205070 0.166 Uiso 1 1 calc R U . . .
C42 C 0.5796(6) 0.7067(7) 0.2821(4) 0.107(3) Uani 1 1 d D U . . .
H42 H 0.622215 0.684899 0.294051 0.128 Uiso 1 1 calc R U . . .
O10 O 0.7083(2) 0.5355(3) 0.3931(2) 0.0497(12) Uani 1 1 d . . . . .
O11 O 0.6600(2) 0.4347(3) 0.3557(2) 0.0509(12) Uani 1 1 d . . . . .
C43 C 0.7003(4) 0.4835(4) 0.3610(3) 0.0511(18) Uani 1 1 d . . . . .
C44 C 0.7447(5) 0.4801(6) 0.3251(4) 0.073(3) Uani 1 1 d . . . . .
O12 O 0.7295(4) 0.4139(6) 0.2948(4) 0.141(4) Uani 1 1 d . . . . .
H12A H 0.694510 0.397023 0.297334 0.212 Uiso 1 1 calc R U . . .
C45 C 0.8188(4) 0.4773(5) 0.3613(4) 0.0620(19) Uani 1 1 d . U . . .
C46 C 0.8414(5) 0.4543(5) 0.4163(4) 0.071(2) Uani 1 1 d . U . . .
H46 H 0.810447 0.442649 0.434095 0.085 Uiso 1 1 calc R U . . .
C47 C 0.9097(5) 0.4483(6) 0.4459(4) 0.079(2) Uani 1 1 d . U . . .
H47 H 0.924951 0.432799 0.484027 0.095 Uiso 1 1 calc R U . . .
C48 C 0.9544(5) 0.4637(7) 0.4217(5) 0.091(3) Uani 1 1 d . U . . .
H48 H 1.000665 0.457322 0.442300 0.109 Uiso 1 1 calc R U . . .
C49 C 0.9343(5) 0.4884(8) 0.3683(5) 0.109(4) Uani 1 1 d . U . . .
H49 H 0.966000 0.502077 0.351818 0.130 Uiso 1 1 calc R U . . .
C50 C 0.8657(5) 0.4934(7) 0.3380(5) 0.095(3) Uani 1 1 d . U . . .
H50 H 0.851119 0.508435 0.299815 0.113 Uiso 1 1 calc R U . . .
C51 C 0.7229(14) 0.5255(10) 0.2804(8) 0.086(4) Uani 0.565(14) 1 d D U P A 1
C52 C 0.7395(13) 0.5942(10) 0.2909(7) 0.089(4) Uani 0.565(14) 1 d D U P A 1
H52 H 0.767069 0.608127 0.327812 0.107 Uiso 0.565(14) 1 calc R U P A 1
C53 C 0.7164(11) 0.6445(10) 0.2480(7) 0.097(4) Uani 0.565(14) 1 d D U P A 1
H53 H 0.726588 0.692350 0.256324 0.116 Uiso 0.565(14) 1 calc R U P A 1
C54 C 0.679(2) 0.6240(11) 0.1940(9) 0.100(5) Uani 0.565(14) 1 d D U P A 1
H54 H 0.663671 0.657709 0.164727 0.120 Uiso 0.565(14) 1 calc R U P A 1
C55 C 0.6634(10) 0.5549(10) 0.1826(7) 0.098(4) Uani 0.565(14) 1 d D U P A 1
H55 H 0.638157 0.540081 0.145287 0.117 Uiso 0.565(14) 1 calc R U P A 1
C56 C 0.6854(10) 0.5068(10) 0.2266(7) 0.090(4) Uani 0.565(14) 1 d D U P A 1
H56 H 0.673823 0.459075 0.218743 0.108 Uiso 0.565(14) 1 calc R U P A 1
C51X C 0.7304(16) 0.5517(13) 0.2885(8) 0.079(4) Uani 0.435(14) 1 d D U P A 2
C52X C 0.7544(15) 0.6152(12) 0.3121(8) 0.086(5) Uani 0.435(14) 1 d D U P A 2
H52X H 0.778845 0.618006 0.351454 0.103 Uiso 0.435(14) 1 calc R U P A 2
C53X C 0.7437(13) 0.6757(12) 0.2793(9) 0.095(5) Uani 0.435(14) 1 d D U P A 2
H53X H 0.763561 0.718603 0.295452 0.114 Uiso 0.435(14) 1 calc R U P A 2
C54X C 0.7039(14) 0.6721(13) 0.2232(9) 0.101(5) Uani 0.435(14) 1 d D U P A 2
H54X H 0.694524 0.713468 0.201140 0.122 Uiso 0.435(14) 1 calc R U P A 2
C55X C 0.677(3) 0.6101(15) 0.1985(11) 0.101(5) Uani 0.435(14) 1 d D U P A 2
H55X H 0.651052 0.607678 0.159477 0.121 Uiso 0.435(14) 1 calc R U P A 2
C56X C 0.6902(13) 0.5504(12) 0.2325(9) 0.089(4) Uani 0.435(14) 1 d D U P A 2
H56X H 0.670484 0.507491 0.216282 0.107 Uiso 0.435(14) 1 calc R U P A 2
O13 O 0.6282(2) 0.3259(2) 0.4029(2) 0.0500(12) Uani 1 1 d . . . . .
O14 O 0.5595(2) 0.2554(3) 0.4261(2) 0.0496(12) Uani 1 1 d . . . . .
C57 C 0.6115(3) 0.2680(4) 0.4167(3) 0.0437(16) Uani 1 1 d . . . . .
C58 C 0.6625(4) 0.2067(4) 0.4238(3) 0.0512(18) Uani 1 1 d . . . . .
O15 O 0.7230(3) 0.2365(3) 0.4222(3) 0.0789(18) Uani 1 1 d . . . . .
H15 H 0.718695 0.245145 0.388575 0.118 Uiso 1 1 calc R U . . .
C59 C 0.6340(4) 0.1540(4) 0.3764(3) 0.0572(19) Uani 1 1 d . . . . .
C60 C 0.6786(5) 0.1181(6) 0.3578(4) 0.085(3) Uani 1 1 d . . . . .
H60 H 0.724616 0.129963 0.372801 0.101 Uiso 1 1 calc R U . . .
C61 C 0.6582(6) 0.0663(6) 0.3185(5) 0.095(3) Uani 1 1 d . . . . .
H61 H 0.689890 0.041485 0.307260 0.114 Uiso 1 1 calc R U . . .
C62 C 0.5896(6) 0.0498(6) 0.2949(5) 0.093(3) Uani 1 1 d . . . . .
H62 H 0.574449 0.014128 0.267264 0.112 Uiso 1 1 calc R U . . .
C63 C 0.5449(5) 0.0860(6) 0.3123(4) 0.077(3) Uani 1 1 d . . . . .
H63 H 0.498597 0.075502 0.296372 0.093 Uiso 1 1 calc R U . . .
C64 C 0.5669(5) 0.1376(5) 0.3526(4) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.535393 0.162121 0.364302 0.080 Uiso 1 1 calc R U . . .
C65 C 0.6795(4) 0.1741(4) 0.4820(3) 0.0526(18) Uani 1 1 d . . . . .
C66 C 0.6435(4) 0.1198(5) 0.4917(4) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.606024 0.102660 0.461488 0.079 Uiso 1 1 calc R U . . .
C67 C 0.6600(5) 0.0895(5) 0.5439(4) 0.075(3) Uani 1 1 d . . . . .
H67 H 0.633675 0.052374 0.549683 0.090 Uiso 1 1 calc R U . . .
C68 C 0.7138(5) 0.1125(6) 0.5871(4) 0.089(3) Uani 1 1 d . . . . .
H68 H 0.726307 0.090477 0.622911 0.107 Uiso 1 1 calc R U . . .
C69 C 0.7510(5) 0.1687(6) 0.5790(5) 0.090(3) Uani 1 1 d . . . . .
H69 H 0.788182 0.185914 0.609498 0.108 Uiso 1 1 calc R U . . .
C70 C 0.7332(5) 0.1988(5) 0.5263(4) 0.082(3) Uani 1 1 d . . . . .
H70 H 0.758335 0.237021 0.520556 0.098 Uiso 1 1 calc R U . . .
O16 O 0.5302(2) 0.3997(3) 0.3149(2) 0.0510(12) Uani 1 1 d . . . . .
O17 O 0.4599(2) 0.3184(3) 0.32516(19) 0.0484(12) Uani 1 1 d . . . . .
C71 C 0.4840(4) 0.3544(4) 0.2962(3) 0.0504(18) Uani 1 1 d . . . . .
C72 C 0.4564(4) 0.3419(5) 0.2319(3) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.3927(3) 0.3122(4) 0.2187(3) 0.0805(19) Uani 1 1 d . . . . .
H18A H 0.363504 0.343534 0.207396 0.121 Uiso 1 1 calc R U . . .
C73 C 0.4481(5) 0.4111(6) 0.2006(4) 0.079(2) Uani 1 1 d . U . . .
C74 C 0.5016(6) 0.4399(6) 0.1896(5) 0.094(3) Uani 1 1 d . U . . .
H74 H 0.544046 0.417692 0.202952 0.113 Uiso 1 1 calc R U . . .
C75 C 0.4931(8) 0.5002(8) 0.1597(6) 0.128(4) Uani 1 1 d . U . . .
H75 H 0.529201 0.519079 0.150813 0.154 Uiso 1 1 calc R U . . .
C76 C 0.4309(9) 0.5351(9) 0.1418(7) 0.143(5) Uani 1 1 d . U . . .
H76 H 0.426455 0.579011 0.123471 0.172 Uiso 1 1 calc R U . . .
C77 C 0.3783(9) 0.5065(8) 0.1506(6) 0.135(4) Uani 1 1 d . U . . .
H77 H 0.335407 0.527538 0.135137 0.162 Uiso 1 1 calc R U . . .
C78 C 0.3867(6) 0.4461(7) 0.1823(5) 0.103(3) Uani 1 1 d . U . . .
H78 H 0.350572 0.428294 0.191671 0.123 Uiso 1 1 calc R U . . .
C79 C 0.5029(5) 0.2921(6) 0.2178(4) 0.077(2) Uani 1 1 d D U . . .
C80 C 0.5700(6) 0.2840(7) 0.2511(4) 0.095(3) Uani 1 1 d D U . . .
H80 H 0.588529 0.311391 0.284224 0.114 Uiso 1 1 calc R U . . .
C81 C 0.6103(7) 0.2368(7) 0.2366(5) 0.115(4) Uani 1 1 d D U . . .
H81 H 0.656503 0.233260 0.258728 0.138 Uiso 1 1 calc R U . . .
C82 C 0.5830(7) 0.1957(8) 0.1905(5) 0.126(4) Uani 1 1 d D U . . .
H82 H 0.610205 0.162238 0.181216 0.151 Uiso 1 1 calc R U . . .
C83 C 0.5189(7) 0.2014(7) 0.1579(6) 0.116(4) Uani 1 1 d D U . . .
H83 H 0.501042 0.172397 0.125596 0.140 Uiso 1 1 calc R U . . .
C84 C 0.4771(6) 0.2505(6) 0.1712(5) 0.102(3) Uani 1 1 d D U . . .
H84 H 0.431456 0.254544 0.147750 0.123 Uiso 1 1 calc R U . . .
O19 O 0.5256(2) 0.6955(3) 0.5143(2) 0.0524(12) Uani 1 1 d D U . . .
C85 C 0.4728(5) 0.6990(6) 0.4631(4) 0.100(3) Uani 1 1 d D U . . .
H85A H 0.432033 0.678646 0.466778 0.120 Uiso 1 1 calc R U . . .
H85B H 0.483688 0.672615 0.433819 0.120 Uiso 1 1 calc R U . . .
C86 C 0.4620(6) 0.7719(7) 0.4474(5) 0.114(4) Uani 1 1 d D U . . .
H86A H 0.502310 0.791525 0.442329 0.137 Uiso 1 1 calc R U . . .
H86B H 0.453340 0.798453 0.477650 0.137 Uiso 1 1 calc R U . . .
C87 C 0.4015(7) 0.7779(10) 0.3918(6) 0.162(7) Uani 1 1 d D U . . .
H87A H 0.409094 0.748749 0.362824 0.243 Uiso 1 1 calc R U . . .
H87B H 0.395931 0.826530 0.379252 0.243 Uiso 1 1 calc R U . . .
H87C H 0.361098 0.762064 0.398040 0.243 Uiso 1 1 calc R U . . .
O20 O 0.6120(2) 0.6450(3) 0.59872(19) 0.0475(11) Uani 1 1 d D U . . .
C88 C 0.6599(4) 0.6126(5) 0.6467(4) 0.073(2) Uani 1 1 d D U . . .
H88A H 0.635205 0.587165 0.667225 0.087 Uiso 1 1 calc R U . . .
H88B H 0.684306 0.577398 0.632892 0.087 Uiso 1 1 calc R U . . .
C89 C 0.7067(5) 0.6550(6) 0.6852(4) 0.097(3) Uani 1 1 d D U . . .
H89A H 0.683375 0.693471 0.696574 0.116 Uiso 1 1 calc R U . . .
H89B H 0.736185 0.675765 0.666800 0.116 Uiso 1 1 calc R U . . .
C90 C 0.7496(7) 0.6149(9) 0.7380(4) 0.137(6) Uani 1 1 d D U . . .
H90A H 0.741284 0.633053 0.771105 0.205 Uiso 1 1 calc R U . . .
H90B H 0.796976 0.620705 0.743343 0.205 Uiso 1 1 calc R U . . .
H90C H 0.737991 0.565275 0.733352 0.205 Uiso 1 1 calc R U . . .
O21 O 0.6567(2) 0.4601(2) 0.46258(18) 0.0409(10) Uani 1 1 d D . . . .
C91 C 0.7152(4) 0.4228(4) 0.4986(3) 0.065(2) Uani 1 1 d D . . . .
H91A H 0.726877 0.386874 0.475505 0.079 Uiso 1 1 calc R U . . .
H91B H 0.752961 0.455968 0.511733 0.079 Uiso 1 1 calc R U . . .
C92 C 0.7088(5) 0.3903(6) 0.5456(4) 0.088(3) Uani 1 1 d D . . . .
H92A H 0.750101 0.363773 0.565593 0.106 Uiso 1 1 calc R U . . .
H92B H 0.671274 0.356679 0.532916 0.106 Uiso 1 1 calc R U . . .
C93 C 0.6963(7) 0.4416(7) 0.5862(5) 0.109(4) Uani 1 1 d D . . . .
H93A H 0.731970 0.476603 0.597212 0.164 Uiso 1 1 calc R U . . .
H93B H 0.695726 0.416740 0.619825 0.164 Uiso 1 1 calc R U . . .
H93C H 0.653178 0.464648 0.567785 0.164 Uiso 1 1 calc R U . . .
O22 O 0.5722(2) 0.5217(2) 0.38268(18) 0.0431(10) Uani 1 1 d D U . . .
C94 C 0.5326(5) 0.5550(5) 0.3310(4) 0.103(3) Uani 1 1 d D U . . .
H94A H 0.563870 0.580563 0.317128 0.124 Uiso 1 1 calc R U . . .
H94B H 0.512658 0.517364 0.303410 0.124 Uiso 1 1 calc R U . . .
C95 C 0.4824(6) 0.5997(8) 0.3282(8) 0.153(5) Uani 1 1 d D U . . .
H95A H 0.466914 0.625533 0.291977 0.183 Uiso 1 1 calc R U . . .
H95B H 0.496204 0.633371 0.359871 0.183 Uiso 1 1 calc R U . . .
C96 C 0.4294(9) 0.5504(11) 0.3325(10) 0.193(8) Uani 1 1 d D U . . .
H96A H 0.389665 0.577022 0.330910 0.290 Uiso 1 1 calc R U . . .
H96B H 0.417550 0.517219 0.301065 0.290 Uiso 1 1 calc R U . . .
H96C H 0.446575 0.524986 0.368343 0.290 Uiso 1 1 calc R U . . .
O23 O 0.5281(2) 0.3970(2) 0.42242(19) 0.0427(10) Uani 1 1 d . . . . .
O24 O 0.6075(2) 0.5926(2) 0.48868(19) 0.0425(10) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.117(5) Uiso 0.75(3) 2 d S . . . .
N1 N 0.8793(8) 0.2872(12) 0.5188(8) 0.123(7) Uani 0.585(12) 1 d D U P B 1
C97 C 0.8670(12) 0.2849(15) 0.4690(10) 0.120(7) Uani 0.585(12) 1 d D U P B 1
C98 C 0.8557(11) 0.2758(15) 0.4095(9) 0.123(7) Uani 0.585(12) 1 d D U P B 1
H98A H 0.897562 0.262031 0.404789 0.185 Uiso 0.585(12) 1 calc R U P B 1
H98B H 0.839940 0.319825 0.389502 0.185 Uiso 0.585(12) 1 calc R U P B 1
H98C H 0.821967 0.239543 0.393828 0.185 Uiso 0.585(12) 1 calc R U P B 1
N1X N 0.7720(12) 0.2858(15) 0.3463(12) 0.115(8) Uani 0.415(12) 1 d D U P B 2
C97X C 0.8227(14) 0.3014(17) 0.3400(14) 0.105(8) Uani 0.415(12) 1 d D U P B 2
C98X C 0.8803(14) 0.3214(16) 0.3271(14) 0.108(9) Uani 0.415(12) 1 d D U P B 2
H98D H 0.866135 0.348068 0.291799 0.162 Uiso 0.415(12) 1 calc R U P B 2
H98E H 0.904476 0.279605 0.322909 0.162 Uiso 0.415(12) 1 calc R U P B 2
H98F H 0.909727 0.350300 0.357788 0.162 Uiso 0.415(12) 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O19 1.940(5) . ?
V1 O23 1.976(5) 3_666 ?
V1 O20 1.977(5) . ?
V1 O14 2.021(5) 3_666 ?
V1 O1 2.029(5) . ?
V1 O17 2.043(5) 3_666 ?
V1 V2 2.9877(17) . ?
V1 V4 3.3811(17) 3_666 ?
V2 O24 1.911(5) . ?
V2 O19 1.958(5) . ?
V2 O20 1.968(5) . ?
V2 O7 2.005(5) . ?
V2 O4 2.009(5) . ?
V2 O2 2.044(5) . ?
V2 V3 3.4103(17) . ?
V3 O24 1.890(5) . ?
V3 O21 1.971(5) . ?
V3 O22 1.981(4) . ?
V3 O5 2.028(5) . ?
V3 O8 2.033(5) . ?
V3 O10 2.041(5) . ?
V3 V4 3.0043(17) . ?
V4 O23 1.761(5) . ?
V4 O22 1.932(5) . ?
V4 O21 1.957(4) . ?
V4 O16 2.007(5) . ?
V4 O13 2.022(5) . ?
V4 O11 2.090(5) . ?
O1 C1 1.224(9) . ?
O2 C1 1.263(9) . ?
C1 C2 1.542(11) . ?
C2 O3 1.422(10) . ?
C2 C9 1.505(12) . ?
C2 C3 1.556(13) . ?
O3 H3 0.8400 . ?
C3 C4 1.375(10) . ?
C3 C8 1.378(11) . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.355(12) . ?
C9 C14 1.378(11) . ?
C10 C11 1.371(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.248(9) . ?
O5 C15 1.246(9) . ?
C15 C16 1.557(10) . ?
C16 O6 1.422(11) . ?
C16 C17 1.513(12) . ?
C16 C23 1.523(12) . ?
O6 H6A 0.8400 . ?
C17 C18 1.369(12) . ?
C17 C22 1.378(13) . ?
C18 C19 1.380(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.345(13) . ?
C23 C28 1.398(14) . ?
C24 C25 1.365(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.240(9) . ?
O8 C29 1.238(10) . ?
C29 C30 1.533(13) . ?
C30 C31 1.356(16) . ?
C30 O9 1.492(13) . ?
C30 C37 1.597(16) . ?
O9 H9 0.8400 . ?
C31 C36 1.337(11) . ?
C31 C32 1.394(11) . ?
C32 C33 1.395(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.428(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.370(11) . ?
C37 C42 1.376(11) . ?
C38 C39 1.392(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.411(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.260(9) . ?
O11 C43 1.249(9) . ?
C43 C44 1.530(11) . ?
C44 C51 1.374(19) . ?
C44 O12 1.459(13) . ?
C44 C45 1.526(12) . ?
C44 C51X 1.63(2) . ?
O12 H12A 0.8400 . ?
C45 C50 1.365(12) . ?
C45 C46 1.376(12) . ?
C46 C47 1.392(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.337(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.351(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.361(13) . ?
C51 C52 1.366(14) . ?
C52 C53 1.405(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51X C52X 1.372(14) . ?
C51X C56X 1.374(14) . ?
C52X C53X 1.399(14) . ?
C52X H52X 0.9500 . ?
C53X C54X 1.375(15) . ?
C53X H53X 0.9500 . ?
C54X C55X 1.370(15) . ?
C54X H54X 0.9500 . ?
C55X C56X 1.400(15) . ?
C55X H55X 0.9500 . ?
C56X H56X 0.9500 . ?
O13 C57 1.253(8) . ?
O14 C57 1.240(8) . ?
C57 C58 1.571(10) . ?
C58 O15 1.428(9) . ?
C58 C65 1.521(11) . ?
C58 C59 1.523(11) . ?
O15 H15 0.8400 . ?
C59 C64 1.383(12) . ?
C59 C60 1.387(12) . ?
C60 C61 1.363(14) . ?
C60 H60 0.9500 . ?
C61 C62 1.412(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.369(12) . ?
C65 C70 1.376(12) . ?
C66 C67 1.370(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.351(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.398(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(15) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.275(9) . ?
O17 C71 1.245(9) . ?
C71 C72 1.541(10) . ?
C72 O18 1.404(10) . ?
C72 C79 1.510(13) . ?
C72 C73 1.524(14) . ?
O18 H18A 0.8400 . ?
C73 C74 1.385(15) . ?
C73 C78 1.400(15) . ?
C74 C75 1.359(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.41(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.34(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(19) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.370(11) . ?
C79 C80 1.394(12) . ?
C80 C81 1.385(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.359(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.332(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.418(14) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.389(9) . ?
C85 C86 1.449(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.544(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O20 C88 1.425(8) . ?
C88 C89 1.387(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.534(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O21 C91 1.450(8) . ?
C91 C92 1.393(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.513(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O22 C94 1.432(9) . ?
C94 C95 1.356(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.510(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O23 Na1 2.992(4) . ?
O24 Na1 2.999(4) . ?
N1 C97 1.19(2) . ?
C97 C98 1.45(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1X C97X 1.19(2) . ?
C97X C98X 1.43(3) . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 V1 O23 95.0(2) . 3_666 ?
O19 V1 O20 78.4(2) . . ?
O23 V1 O20 97.1(2) 3_666 . ?
O19 V1 O14 94.2(2) . 3_666 ?
O23 V1 O14 88.66(19) 3_666 3_666 ?
O20 V1 O14 170.9(2) . 3_666 ?
O19 V1 O1 91.4(2) . . ?
O23 V1 O1 171.7(2) 3_666 . ?
O20 V1 O1 89.5(2) . . ?
O14 V1 O1 85.5(2) 3_666 . ?
O19 V1 O17 171.9(2) . 3_666 ?
O23 V1 O17 88.9(2) 3_666 3_666 ?
O20 V1 O17 94.2(2) . 3_666 ?
O14 V1 O17 93.0(2) 3_666 3_666 ?
O1 V1 O17 85.5(2) . 3_666 ?
O19 V1 V2 40.18(15) . . ?
O23 V1 V2 108.64(14) 3_666 . ?
O20 V1 V2 40.67(14) . . ?
O14 V1 V2 130.66(16) 3_666 . ?
O1 V1 V2 79.70(14) . . ?
O17 V1 V2 131.78(14) 3_666 . ?
O19 V1 V4 113.90(16) . 3_666 ?
O23 V1 V4 23.70(13) 3_666 3_666 ?
O20 V1 V4 113.78(15) . 3_666 ?
O14 V1 V4 73.90(15) 3_666 3_666 ?
O1 V1 V4 147.98(14) . 3_666 ?
O17 V1 V4 71.74(14) 3_666 3_666 ?
V2 V1 V4 132.29(5) . 3_666 ?
O24 V2 O19 95.4(2) . . ?
O24 V2 O20 98.1(2) . . ?
O19 V2 O20 78.2(2) . . ?
O24 V2 O7 91.3(2) . . ?
O19 V2 O7 95.0(2) . . ?
O20 V2 O7 168.8(2) . . ?
O24 V2 O4 90.4(2) . . ?
O19 V2 O4 171.9(2) . . ?
O20 V2 O4 95.5(2) . . ?
O7 V2 O4 90.5(2) . . ?
O24 V2 O2 172.1(2) . . ?
O19 V2 O2 90.4(2) . . ?
O20 V2 O2 88.4(2) . . ?
O7 V2 O2 82.7(2) . . ?
O4 V2 O2 84.5(2) . . ?
O24 V2 V1 109.48(14) . . ?
O19 V2 V1 39.75(14) . . ?
O20 V2 V1 40.88(14) . . ?
O7 V2 V1 129.75(16) . . ?
O4 V2 V1 132.64(16) . . ?
O2 V2 V1 78.43(15) . . ?
O24 V2 V3 26.03(14) . . ?
O19 V2 V3 115.10(15) . . ?
O20 V2 V3 117.39(15) . . ?
O7 V2 V3 73.51(15) . . ?
O4 V2 V3 72.17(15) . . ?
O2 V2 V3 146.05(15) . . ?
V1 V2 V3 135.51(5) . . ?
O24 V3 O21 98.1(2) . . ?
O24 V3 O22 95.3(2) . . ?
O21 V3 O22 77.89(18) . . ?
O24 V3 O5 90.7(2) . . ?
O21 V3 O5 94.79(19) . . ?
O22 V3 O5 171.12(19) . . ?
O24 V3 O8 91.3(2) . . ?
O21 V3 O8 168.2(2) . . ?
O22 V3 O8 94.3(2) . . ?
O5 V3 O8 92.2(2) . . ?
O24 V3 O10 172.7(2) . . ?
O21 V3 O10 88.0(2) . . ?
O22 V3 O10 89.8(2) . . ?
O5 V3 O10 84.8(2) . . ?
O8 V3 O10 83.1(2) . . ?
O24 V3 V4 106.39(15) . . ?
O21 V3 V4 39.93(13) . . ?
O22 V3 V4 39.25(13) . . ?
O5 V3 V4 132.45(15) . . ?
O8 V3 V4 130.22(16) . . ?
O10 V3 V4 80.87(15) . . ?
O24 V3 V2 26.34(14) . . ?
O21 V3 V2 118.69(14) . . ?
O22 V3 V2 114.25(14) . . ?
O5 V3 V2 73.60(14) . . ?
O8 V3 V2 72.46(14) . . ?
O10 V3 V2 146.36(15) . . ?
V4 V3 V2 132.66(5) . . ?
O23 V4 O22 102.4(2) . . ?
O23 V4 O21 99.7(2) . . ?
O22 V4 O21 79.40(19) . . ?
O23 V4 O16 93.0(2) . . ?
O22 V4 O16 92.8(2) . . ?
O21 V4 O16 166.2(2) . . ?
O23 V4 O13 92.0(2) . . ?
O22 V4 O13 165.2(2) . . ?
O21 V4 O13 95.1(2) . . ?
O16 V4 O13 89.6(2) . . ?
O23 V4 O11 169.5(2) . . ?
O22 V4 O11 87.0(2) . . ?
O21 V4 O11 86.5(2) . . ?
O16 V4 O11 81.8(2) . . ?
O13 V4 O11 78.9(2) . . ?
O23 V4 V3 112.40(15) . . ?
O22 V4 V3 40.46(13) . . ?
O21 V4 V3 40.27(13) . . ?
O16 V4 V3 129.05(16) . . ?
O13 V4 V3 130.21(15) . . ?
O11 V4 V3 77.79(15) . . ?
C1 O1 V1 127.8(5) . . ?
C1 O2 V2 127.8(5) . . ?
O1 C1 O2 126.0(7) . . ?
O1 C1 C2 117.7(7) . . ?
O2 C1 C2 116.3(7) . . ?
O3 C2 C9 108.2(7) . . ?
O3 C2 C1 110.8(7) . . ?
C9 C2 C1 113.7(7) . . ?
O3 C2 C3 107.6(7) . . ?
C9 C2 C3 114.4(7) . . ?
C1 C2 C3 101.9(7) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 117.6(10) . . ?
C4 C3 C2 120.4(8) . . ?
C8 C3 C2 122.0(9) . . ?
C3 C4 C5 121.9(10) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.2(11) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.9(12) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 120.0(12) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.2(11) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 119.1(9) . . ?
C10 C9 C2 122.4(7) . . ?
C14 C9 C2 118.5(8) . . ?
C9 C10 C11 122.0(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 120.0(10) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.0(10) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.2(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.6(10) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C15 O4 V2 135.3(5) . . ?
C15 O5 V3 132.1(4) . . ?
O5 C15 O4 126.4(6) . . ?
O5 C15 C16 118.5(7) . . ?
O4 C15 C16 115.1(7) . . ?
O6 C16 C17 107.1(7) . . ?
O6 C16 C23 109.1(7) . . ?
C17 C16 C23 112.7(8) . . ?
O6 C16 C15 108.2(7) . . ?
C17 C16 C15 108.4(6) . . ?
C23 C16 C15 111.1(6) . . ?
C16 O6 H6A 109.5 . . ?
C18 C17 C22 117.2(9) . . ?
C18 C17 C16 120.9(9) . . ?
C22 C17 C16 121.9(8) . . ?
C17 C18 C19 121.0(11) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 122.2(10) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.1(11) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C20 C21 C22 119.0(11) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 122.4(9) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C28 116.3(9) . . ?
C24 C23 C16 119.9(9) . . ?
C28 C23 C16 122.7(8) . . ?
C23 C24 C25 124.2(12) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C24 C25 C26 118.9(12) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.6(11) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 118.9(12) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C23 121.5(10) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C29 O7 V2 132.6(5) . . ?
C29 O8 V3 132.9(5) . . ?
O8 C29 O7 128.3(7) . . ?
O8 C29 C30 118.0(7) . . ?
O7 C29 C30 113.6(8) . . ?
C31 C30 O9 111.5(10) . . ?
C31 C30 C29 115.0(10) . . ?
O9 C30 C29 106.9(8) . . ?
C31 C30 C37 112.0(10) . . ?
O9 C30 C37 100.5(9) . . ?
C29 C30 C37 109.8(9) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C30 123.8(10) . . ?
C36 C31 C32 116.8(10) . . ?
C30 C31 C32 119.5(10) . . ?
C31 C32 C33 121.8(11) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 121.5(12) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 116.7(12) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C34 C35 C36 120.9(12) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 122.1(11) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C42 118.0(10) . . ?
C38 C37 C30 125.1(10) . . ?
C42 C37 C30 116.8(9) . . ?
C37 C38 C39 120.7(12) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.2(13) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.8(12) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 117.9(12) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C37 C42 C41 122.0(11) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C43 O10 V3 126.4(5) . . ?
C43 O11 V4 128.4(5) . . ?
O11 C43 O10 126.4(7) . . ?
O11 C43 C44 117.1(7) . . ?
O10 C43 C44 116.6(7) . . ?
C51 C44 O12 99.8(11) . . ?
C51 C44 C45 119.7(14) . . ?
O12 C44 C45 106.1(8) . . ?
C51 C44 C43 111.1(15) . . ?
O12 C44 C43 106.3(8) . . ?
C45 C44 C43 112.1(7) . . ?
O12 C44 C51X 118.2(11) . . ?
C45 C44 C51X 108.5(13) . . ?
C43 C44 C51X 105.7(13) . . ?
C44 O12 H12A 109.5 . . ?
C50 C45 C46 117.5(8) . . ?
C50 C45 C44 119.9(8) . . ?
C46 C45 C44 122.5(8) . . ?
C45 C46 C47 119.9(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 121.2(9) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 120.7(10) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 118.2(10) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C45 C50 C49 122.4(10) . . ?
C45 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C56 C51 C52 118.1(15) . . ?
C56 C51 C44 124.5(16) . . ?
C52 C51 C44 117.4(15) . . ?
C51 C52 C53 121.0(15) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 119.6(15) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.9(16) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 118.8(15) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C51 C56 C55 122.5(15) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C52X C51X C56X 117.8(17) . . ?
C52X C51X C44 122.4(15) . . ?
C56X C51X C44 119.7(17) . . ?
C51X C52X C53X 121.4(16) . . ?
C51X C52X H52X 119.3 . . ?
C53X C52X H52X 119.3 . . ?
C54X C53X C52X 118.9(17) . . ?
C54X C53X H53X 120.6 . . ?
C52X C53X H53X 120.6 . . ?
C55X C54X C53X 121.4(18) . . ?
C55X C54X H54X 119.3 . . ?
C53X C54X H54X 119.3 . . ?
C54X C55X C56X 118.0(17) . . ?
C54X C55X H55X 121.0 . . ?
C56X C55X H55X 121.0 . . ?
C51X C56X C55X 122.3(17) . . ?
C51X C56X H56X 118.8 . . ?
C55X C56X H56X 118.8 . . ?
C57 O13 V4 134.2(5) . . ?
C57 O14 V1 131.3(5) . 3_666 ?
O14 C57 O13 126.1(6) . . ?
O14 C57 C58 117.7(6) . . ?
O13 C57 C58 116.1(6) . . ?
O15 C58 C65 106.5(6) . . ?
O15 C58 C59 110.9(6) . . ?
C65 C58 C59 112.5(6) . . ?
O15 C58 C57 107.3(6) . . ?
C65 C58 C57 109.7(6) . . ?
C59 C58 C57 109.7(6) . . ?
C58 O15 H15 109.5 . . ?
C64 C59 C60 118.1(8) . . ?
C64 C59 C58 124.0(7) . . ?
C60 C59 C58 117.7(8) . . ?
C61 C60 C59 122.0(10) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C62 119.2(10) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 119.2(9) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.4(9) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 121.0(8) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C66 C65 C70 118.5(8) . . ?
C66 C65 C58 122.0(7) . . ?
C70 C65 C58 119.6(8) . . ?
C65 C66 C67 121.8(8) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 119.8(10) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 120.1(10) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 119.2(9) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C65 C70 C69 120.7(9) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C71 O16 V4 130.7(5) . . ?
C71 O17 V1 135.4(5) . 3_666 ?
O17 C71 O16 126.0(6) . . ?
O17 C71 C72 116.9(7) . . ?
O16 C71 C72 117.2(7) . . ?
O18 C72 C79 110.6(7) . . ?
O18 C72 C73 107.7(7) . . ?
C79 C72 C73 113.2(7) . . ?
O18 C72 C71 107.1(6) . . ?
C79 C72 C71 108.0(7) . . ?
C73 C72 C71 110.2(7) . . ?
C72 O18 H18A 109.5 . . ?
C74 C73 C78 119.2(11) . . ?
C74 C73 C72 120.0(10) . . ?
C78 C73 C72 120.9(10) . . ?
C75 C74 C73 119.5(13) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.6(15) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C77 C76 C75 120.3(15) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 119.5(15) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C73 120.6(14) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
C84 C79 C80 118.1(10) . . ?
C84 C79 C72 118.4(9) . . ?
C80 C79 C72 123.5(8) . . ?
C81 C80 C79 121.2(10) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C82 C81 C80 119.1(12) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C83 C82 C81 121.4(13) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 120.3(11) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C79 C84 C83 119.8(11) . . ?
C79 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C85 O19 V1 130.5(6) . . ?
C85 O19 V2 128.7(6) . . ?
V1 O19 V2 100.1(2) . . ?
O19 C85 C86 107.5(9) . . ?
O19 C85 H85A 110.2 . . ?
C86 C85 H85A 110.2 . . ?
O19 C85 H85B 110.2 . . ?
C86 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?
C85 C86 C87 108.8(11) . . ?
C85 C86 H86A 109.9 . . ?
C87 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C87 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O20 V2 130.5(5) . . ?
C88 O20 V1 129.6(5) . . ?
V2 O20 V1 98.5(2) . . ?
C89 C88 O20 117.8(8) . . ?
C89 C88 H88A 107.9 . . ?
O20 C88 H88A 107.9 . . ?
C89 C88 H88B 107.9 . . ?
O20 C88 H88B 107.9 . . ?
H88A C88 H88B 107.2 . . ?
C88 C89 C90 112.3(11) . . ?
C88 C89 H89A 109.1 . . ?
C90 C89 H89A 109.1 . . ?
C88 C89 H89B 109.1 . . ?
C90 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O21 V4 125.5(4) . . ?
C91 O21 V3 126.1(4) . . ?
V4 O21 V3 99.80(19) . . ?
C92 C91 O21 115.7(8) . . ?
C92 C91 H91A 108.3 . . ?
O21 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
O21 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C91 C92 C93 112.6(9) . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
C93 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O22 V4 126.4(5) . . ?
C94 O22 V3 127.2(5) . . ?
V4 O22 V3 100.3(2) . . ?
C95 C94 O22 122.2(12) . . ?
C95 C94 H94A 106.8 . . ?
O22 C94 H94A 106.8 . . ?
C95 C94 H94B 106.8 . . ?
O22 C94 H94B 106.8 . . ?
H94A C94 H94B 106.6 . . ?
C94 C95 C96 101.5(12) . . ?
C94 C95 H95A 111.5 . . ?
C96 C95 H95A 111.5 . . ?
C94 C95 H95B 111.5 . . ?
C96 C95 H95B 111.5 . . ?
H95A C95 H95B 109.3 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
V4 O23 V1 129.5(3) . 3_666 ?
V4 O23 Na1 115.3(2) . . ?
V1 O23 Na1 115.15(19) 3_666 . ?
V3 O24 V2 127.6(2) . . ?
V3 O24 Na1 116.2(2) . . ?
V2 O24 Na1 116.11(19) . . ?
O23 Na1 O23 180.0 3_666 . ?
O23 Na1 O24 90.57(13) 3_666 . ?
O23 Na1 O24 89.43(12) . . ?
O23 Na1 O24 89.43(12) 3_666 3_666 ?
O23 Na1 O24 90.57(12) . 3_666 ?
O24 Na1 O24 180.0 . 3_666 ?
N1 C97 C98 174(3) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1X C97X C98X 175(4) . . ?
C97X C98X H98D 109.5 . . ?
C97X C98X H98E 109.5 . . ?
H98D C98X H98E 109.5 . . ?
C97X C98X H98F 109.5 . . ?
H98D C98X H98F 109.5 . . ?
H98E C98X H98F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O1 C1 O2 6.9(12) . . . . ?
V1 O1 C1 C2 -171.3(5) . . . . ?
V2 O2 C1 O1 -6.6(12) . . . . ?
V2 O2 C1 C2 171.6(5) . . . . ?
O1 C1 C2 O3 -173.7(8) . . . . ?
O2 C1 C2 O3 8.0(11) . . . . ?
O1 C1 C2 C9 -51.6(11) . . . . ?
O2 C1 C2 C9 130.1(8) . . . . ?
O1 C1 C2 C3 72.1(9) . . . . ?
O2 C1 C2 C3 -106.2(8) . . . . ?
O3 C2 C3 C4 162.5(8) . . . . ?
C9 C2 C3 C4 42.2(11) . . . . ?
C1 C2 C3 C4 -81.0(10) . . . . ?
O3 C2 C3 C8 -19.0(12) . . . . ?
C9 C2 C3 C8 -139.2(10) . . . . ?
C1 C2 C3 C8 97.6(11) . . . . ?
C8 C3 C4 C5 1.8(15) . . . . ?
C2 C3 C4 C5 -179.6(9) . . . . ?
C3 C4 C5 C6 -3.2(17) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C4 C3 C8 C7 -0.4(18) . . . . ?
C2 C3 C8 C7 -179.0(12) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
O3 C2 C9 C10 95.5(10) . . . . ?
C1 C2 C9 C10 -28.0(12) . . . . ?
C3 C2 C9 C10 -144.6(8) . . . . ?
O3 C2 C9 C14 -81.5(10) . . . . ?
C1 C2 C9 C14 154.9(8) . . . . ?
C3 C2 C9 C14 38.4(11) . . . . ?
C14 C9 C10 C11 1.6(14) . . . . ?
C2 C9 C10 C11 -175.4(9) . . . . ?
C9 C10 C11 C12 -2.3(15) . . . . ?
C10 C11 C12 C13 3.5(15) . . . . ?
C11 C12 C13 C14 -4.1(16) . . . . ?
C10 C9 C14 C13 -2.2(14) . . . . ?
C2 C9 C14 C13 174.9(9) . . . . ?
C12 C13 C14 C9 3.6(16) . . . . ?
V3 O5 C15 O4 5.9(11) . . . . ?
V3 O5 C15 C16 -174.3(5) . . . . ?
V2 O4 C15 O5 2.4(12) . . . . ?
V2 O4 C15 C16 -177.4(5) . . . . ?
O5 C15 C16 O6 -177.7(7) . . . . ?
O4 C15 C16 O6 2.2(9) . . . . ?
O5 C15 C16 C17 -61.8(9) . . . . ?
O4 C15 C16 C17 118.0(8) . . . . ?
O5 C15 C16 C23 62.5(10) . . . . ?
O4 C15 C16 C23 -117.6(8) . . . . ?
O6 C16 C17 C18 13.9(10) . . . . ?
C23 C16 C17 C18 134.0(9) . . . . ?
C15 C16 C17 C18 -102.6(9) . . . . ?
O6 C16 C17 C22 -167.9(7) . . . . ?
C23 C16 C17 C22 -47.8(10) . . . . ?
C15 C16 C17 C22 75.6(9) . . . . ?
C22 C17 C18 C19 0.4(14) . . . . ?
C16 C17 C18 C19 178.7(9) . . . . ?
C17 C18 C19 C20 1.3(18) . . . . ?
C18 C19 C20 C21 -3.9(19) . . . . ?
C19 C20 C21 C22 4.7(16) . . . . ?
C18 C17 C22 C21 0.5(13) . . . . ?
C16 C17 C22 C21 -177.7(8) . . . . ?
C20 C21 C22 C17 -3.2(14) . . . . ?
O6 C16 C23 C24 30.5(13) . . . . ?
C17 C16 C23 C24 -88.3(13) . . . . ?
C15 C16 C23 C24 149.8(11) . . . . ?
O6 C16 C23 C28 -162.2(9) . . . . ?
C17 C16 C23 C28 79.0(11) . . . . ?
C15 C16 C23 C28 -42.9(13) . . . . ?
C28 C23 C24 C25 8(2) . . . . ?
C16 C23 C24 C25 175.7(14) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C25 C26 C27 C28 6(2) . . . . ?
C26 C27 C28 C23 -2(2) . . . . ?
C24 C23 C28 C27 -4.4(17) . . . . ?
C16 C23 C28 C27 -172.1(11) . . . . ?
V3 O8 C29 O7 2.0(13) . . . . ?
V3 O8 C29 C30 -173.9(7) . . . . ?
V2 O7 C29 O8 2.8(13) . . . . ?
V2 O7 C29 C30 178.9(7) . . . . ?
O8 C29 C30 C31 -66.9(13) . . . . ?
O7 C29 C30 C31 116.6(10) . . . . ?
O8 C29 C30 O9 168.7(8) . . . . ?
O7 C29 C30 O9 -7.8(12) . . . . ?
O8 C29 C30 C37 60.5(12) . . . . ?
O7 C29 C30 C37 -116.0(9) . . . . ?
O9 C30 C31 C36 128.4(11) . . . . ?
C29 C30 C31 C36 6.5(16) . . . . ?
C37 C30 C31 C36 -119.8(12) . . . . ?
O9 C30 C31 C32 -51.9(13) . . . . ?
C29 C30 C31 C32 -173.8(8) . . . . ?
C37 C30 C31 C32 59.9(12) . . . . ?
C36 C31 C32 C33 -1.8(6) . . . . ?
C30 C31 C32 C33 178.4(13) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C33 C34 C35 C36 2.6(16) . . . . ?
C30 C31 C36 C35 -175.9(14) . . . . ?
C32 C31 C36 C35 4.4(12) . . . . ?
C34 C35 C36 C31 -5.0(16) . . . . ?
C31 C30 C37 C38 -123.6(14) . . . . ?
O9 C30 C37 C38 -5.1(16) . . . . ?
C29 C30 C37 C38 107.3(14) . . . . ?
C31 C30 C37 C42 52.4(14) . . . . ?
O9 C30 C37 C42 171.0(11) . . . . ?
C29 C30 C37 C42 -76.7(13) . . . . ?
C42 C37 C38 C39 6(2) . . . . ?
C30 C37 C38 C39 -177.7(15) . . . . ?
C37 C38 C39 C40 -7(3) . . . . ?
C38 C39 C40 C41 3(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C38 C37 C42 C41 -2(2) . . . . ?
C30 C37 C42 C41 -178.1(13) . . . . ?
C40 C41 C42 C37 -2(2) . . . . ?
V4 O11 C43 O10 3.0(11) . . . . ?
V4 O11 C43 C44 -177.1(5) . . . . ?
V3 O10 C43 O11 -4.9(11) . . . . ?
V3 O10 C43 C44 175.3(5) . . . . ?
O11 C43 C44 C51 104.1(13) . . . . ?
O10 C43 C44 C51 -76.0(13) . . . . ?
O11 C43 C44 O12 -3.5(11) . . . . ?
O10 C43 C44 O12 176.4(8) . . . . ?
O11 C43 C44 C45 -119.0(8) . . . . ?
O10 C43 C44 C45 60.9(10) . . . . ?
O11 C43 C44 C51X 123.0(11) . . . . ?
O10 C43 C44 C51X -57.2(12) . . . . ?
C51 C44 C45 C50 -29.1(18) . . . . ?
O12 C44 C45 C50 82.5(12) . . . . ?
C43 C44 C45 C50 -161.9(10) . . . . ?
C51X C44 C45 C50 -45.5(15) . . . . ?
C51 C44 C45 C46 155.7(14) . . . . ?
O12 C44 C45 C46 -92.8(11) . . . . ?
C43 C44 C45 C46 22.9(13) . . . . ?
C51X C44 C45 C46 139.2(13) . . . . ?
C50 C45 C46 C47 0.0(15) . . . . ?
C44 C45 C46 C47 175.4(9) . . . . ?
C45 C46 C47 C48 -0.6(17) . . . . ?
C46 C47 C48 C49 2.6(19) . . . . ?
C47 C48 C49 C50 -4(2) . . . . ?
C46 C45 C50 C49 -1.3(18) . . . . ?
C44 C45 C50 C49 -176.8(12) . . . . ?
C48 C49 C50 C45 3(2) . . . . ?
O12 C44 C51 C56 12(3) . . . . ?
C45 C44 C51 C56 127(2) . . . . ?
C43 C44 C51 C56 -100(3) . . . . ?
O12 C44 C51 C52 -169(2) . . . . ?
C45 C44 C51 C52 -54(3) . . . . ?
C43 C44 C51 C52 79(2) . . . . ?
C56 C51 C52 C53 2(4) . . . . ?
C44 C51 C52 C53 -177(2) . . . . ?
C51 C52 C53 C54 -3(5) . . . . ?
C52 C53 C54 C55 1(6) . . . . ?
C53 C54 C55 C56 1(6) . . . . ?
C52 C51 C56 C55 0(4) . . . . ?
C44 C51 C56 C55 179(2) . . . . ?
C54 C55 C56 C51 -1(4) . . . . ?
O12 C44 C51X C52X -167(2) . . . . ?
C45 C44 C51X C52X -47(3) . . . . ?
C43 C44 C51X C52X 74(3) . . . . ?
O12 C44 C51X C56X 16(3) . . . . ?
C45 C44 C51X C56X 137(2) . . . . ?
C43 C44 C51X C56X -103(3) . . . . ?
C56X C51X C52X C53X -6(4) . . . . ?
C44 C51X C52X C53X 177(3) . . . . ?
C51X C52X C53X C54X 5(4) . . . . ?
C52X C53X C54X C55X -3(5) . . . . ?
C53X C54X C55X C56X 2(8) . . . . ?
C52X C51X C56X C55X 5(5) . . . . ?
C44 C51X C56X C55X -178(4) . . . . ?
C54X C55X C56X C51X -3(8) . . . . ?
V1 O14 C57 O13 14.0(11) 3_666 . . . ?
V1 O14 C57 C58 -167.3(5) 3_666 . . . ?
V4 O13 C57 O14 4.9(11) . . . . ?
V4 O13 C57 C58 -173.8(5) . . . . ?
O14 C57 C58 O15 -168.5(6) . . . . ?
O13 C57 C58 O15 10.3(9) . . . . ?
O14 C57 C58 C65 -53.3(8) . . . . ?
O13 C57 C58 C65 125.6(7) . . . . ?
O14 C57 C58 C59 70.9(8) . . . . ?
O13 C57 C58 C59 -110.3(7) . . . . ?
O15 C58 C59 C64 -153.2(8) . . . . ?
C65 C58 C59 C64 87.7(9) . . . . ?
C57 C58 C59 C64 -34.8(11) . . . . ?
O15 C58 C59 C60 30.0(11) . . . . ?
C65 C58 C59 C60 -89.2(9) . . . . ?
C57 C58 C59 C60 148.3(8) . . . . ?
C64 C59 C60 C61 -2.1(16) . . . . ?
C58 C59 C60 C61 175.0(10) . . . . ?
C59 C60 C61 C62 1.8(18) . . . . ?
C60 C61 C62 C63 -0.5(19) . . . . ?
C61 C62 C63 C64 -0.4(18) . . . . ?
C62 C63 C64 C59 0.1(16) . . . . ?
C60 C59 C64 C63 1.1(14) . . . . ?
C58 C59 C64 C63 -175.8(9) . . . . ?
O15 C58 C65 C66 -154.3(7) . . . . ?
C59 C58 C65 C66 -32.5(10) . . . . ?
C57 C58 C65 C66 89.9(9) . . . . ?
O15 C58 C65 C70 24.7(10) . . . . ?
C59 C58 C65 C70 146.4(8) . . . . ?
C57 C58 C65 C70 -91.1(9) . . . . ?
C70 C65 C66 C67 -0.6(13) . . . . ?
C58 C65 C66 C67 178.4(8) . . . . ?
C65 C66 C67 C68 -1.1(15) . . . . ?
C66 C67 C68 C69 2.3(17) . . . . ?
C67 C68 C69 C70 -1.7(18) . . . . ?
C66 C65 C70 C69 1.1(15) . . . . ?
C58 C65 C70 C69 -177.8(9) . . . . ?
C68 C69 C70 C65 0.0(17) . . . . ?
V1 O17 C71 O16 1.6(12) 3_666 . . . ?
V1 O17 C71 C72 -179.6(5) 3_666 . . . ?
V4 O16 C71 O17 8.6(11) . . . . ?
V4 O16 C71 C72 -170.2(5) . . . . ?
O17 C71 C72 O18 22.7(10) . . . . ?
O16 C71 C72 O18 -158.3(7) . . . . ?
O17 C71 C72 C79 -96.3(8) . . . . ?
O16 C71 C72 C79 82.6(9) . . . . ?
O17 C71 C72 C73 139.6(8) . . . . ?
O16 C71 C72 C73 -41.5(10) . . . . ?
O18 C72 C73 C74 -157.7(9) . . . . ?
C79 C72 C73 C74 -35.2(12) . . . . ?
C71 C72 C73 C74 85.8(11) . . . . ?
O18 C72 C73 C78 21.9(12) . . . . ?
C79 C72 C73 C78 144.5(9) . . . . ?
C71 C72 C73 C78 -94.5(10) . . . . ?
C78 C73 C74 C75 -2.2(17) . . . . ?
C72 C73 C74 C75 177.4(11) . . . . ?
C73 C74 C75 C76 3(2) . . . . ?
C74 C75 C76 C77 -5(3) . . . . ?
C75 C76 C77 C78 6(3) . . . . ?
C76 C77 C78 C73 -6(2) . . . . ?
C74 C73 C78 C77 4.0(17) . . . . ?
C72 C73 C78 C77 -175.7(11) . . . . ?
O18 C72 C79 C84 35.7(12) . . . . ?
C73 C72 C79 C84 -85.3(11) . . . . ?
C71 C72 C79 C84 152.5(9) . . . . ?
O18 C72 C79 C80 -141.6(10) . . . . ?
C73 C72 C79 C80 97.4(11) . . . . ?
C71 C72 C79 C80 -24.8(13) . . . . ?
C84 C79 C80 C81 1.8(18) . . . . ?
C72 C79 C80 C81 179.1(11) . . . . ?
C79 C80 C81 C82 -3(2) . . . . ?
C80 C81 C82 C83 2(2) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C80 C79 C84 C83 -0.3(17) . . . . ?
C72 C79 C84 C83 -177.8(10) . . . . ?
C82 C83 C84 C79 0(2) . . . . ?
V1 O19 C85 C86 96.4(10) . . . . ?
V2 O19 C85 C86 -95.3(10) . . . . ?
O19 C85 C86 C87 -177.5(11) . . . . ?
V2 O20 C88 C89 78.2(11) . . . . ?
V1 O20 C88 C89 -84.9(10) . . . . ?
O20 C88 C89 C90 173.2(9) . . . . ?
V4 O21 C91 C92 -95.8(8) . . . . ?
V3 O21 C91 C92 123.0(7) . . . . ?
O21 C91 C92 C93 -62.7(12) . . . . ?
V4 O22 C94 C95 127.3(10) . . . . ?
V3 O22 C94 C95 -85.6(13) . . . . ?
O22 C94 C95 C96 -73.6(17) . . . . ?
O22 V4 O23 V1 142.1(3) . . . 3_666 ?
O21 V4 O23 V1 -136.7(3) . . . 3_666 ?
O16 V4 O23 V1 48.6(3) . . . 3_666 ?
O13 V4 O23 V1 -41.2(3) . . . 3_666 ?
O11 V4 O23 V1 -11.4(13) . . . 3_666 ?
V3 V4 O23 V1 -176.7(2) . . . 3_666 ?
O22 V4 O23 Na1 -36.6(2) . . . . ?
O21 V4 O23 Na1 44.6(2) . . . . ?
O16 V4 O23 Na1 -130.1(2) . . . . ?
O13 V4 O23 Na1 140.2(2) . . . . ?
O11 V4 O23 Na1 170.0(10) . . . . ?
V3 V4 O23 Na1 4.7(2) . . . . ?
O21 V3 O24 V2 143.6(3) . . . . ?
O22 V3 O24 V2 -137.9(3) . . . . ?
O5 V3 O24 V2 48.7(3) . . . . ?
O8 V3 O24 V2 -43.5(3) . . . . ?
V4 V3 O24 V2 -176.3(2) . . . . ?
O21 V3 O24 Na1 -37.9(2) . . . . ?
O22 V3 O24 Na1 40.6(2) . . . . ?
O5 V3 O24 Na1 -132.8(2) . . . . ?
O8 V3 O24 Na1 135.0(2) . . . . ?
V4 V3 O24 Na1 2.2(2) . . . . ?
V2 V3 O24 Na1 178.5(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12A O11 0.84 2.01 2.526(9) 119.3 . yes
O15 H15 N1X 0.84 1.98 2.67(3) 138.5 . yes
C91 H91A O13 0.99 2.54 3.098(9) 115.3 . yes
C91 H91B O5 0.99 2.46 3.134(10) 124.7 . yes
C94 H94B O16 0.99 2.29 3.003(11) 128.2 . yes
C98 H98C O15 0.98 2.47 3.06(2) 119.0 . yes

_refine_diff_density_max         1.133
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.120



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2320818'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H44 N2 O10 V2'
_chemical_formula_sum            'C36 H44 N2 O10 V2'
_chemical_formula_weight         766.61

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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

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

_cell_length_a                   11.9119(9)
_cell_length_b                   15.6223(12)
_cell_length_c                   19.5264(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3633.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10703
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      30.40

_exptl_crystal_description       'long block'
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.120
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.573
_shelx_estimated_absorpt_T_min   0.566
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40423
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.390
_diffrn_reflns_theta_max         30.564
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5538
_reflns_number_gt                4648
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0513P)²+2.0502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5538
_refine_ls_number_parameters     234
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.1041
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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
V1 V 0.93956(2) 0.06384(2) 0.55656(2) 0.02128(8) Uani 1 1 d . . . . .
O1 O 0.81790(9) 0.13618(7) 0.52292(6) 0.0273(2) Uani 1 1 d . . . . .
C1 C 0.82981(14) 0.21269(10) 0.49705(9) 0.0268(3) Uani 1 1 d . . . . .
O2 O 0.75215(10) 0.26084(8) 0.48517(8) 0.0395(3) Uani 1 1 d . . . . .
C2 C 0.95171(13) 0.24079(9) 0.48392(8) 0.0222(3) Uani 1 1 d . . . . .
N1 N 1.02234(11) 0.16325(8) 0.49467(7) 0.0216(2) Uani 1 1 d . . . . .
H1A H 1.0303(17) 0.1388(13) 0.4537(10) 0.026 Uiso 1 1 d . U . . .
H1B H 1.0896(18) 0.1796(12) 0.5051(10) 0.026 Uiso 1 1 d . U . . .
C3 C 0.97688(13) 0.31000(9) 0.53752(8) 0.0232(3) Uani 1 1 d . . . . .
C4 C 0.93179(15) 0.39141(10) 0.52685(9) 0.0292(3) Uani 1 1 d . . . . .
H4 H 0.889090 0.402520 0.486728 0.035 Uiso 1 1 calc R U . . .
C5 C 0.94884(17) 0.45640(11) 0.57442(10) 0.0369(4) Uani 1 1 d . . . . .
H5 H 0.918289 0.511687 0.566459 0.044 Uiso 1 1 calc R U . . .
C6 C 1.00968(18) 0.44092(12) 0.63287(10) 0.0395(4) Uani 1 1 d . . . . .
H6 H 1.021420 0.485432 0.665231 0.047 Uiso 1 1 calc R U . . .
C7 C 1.05382(17) 0.36034(12) 0.64448(10) 0.0374(4) Uani 1 1 d . . . . .
H7 H 1.095348 0.349444 0.685088 0.045 Uiso 1 1 calc R U . . .
C8 C 1.03764(15) 0.29512(10) 0.59690(9) 0.0295(3) Uani 1 1 d . . . . .
H8 H 1.068473 0.240004 0.605192 0.035 Uiso 1 1 calc R U . . .
C9 C 0.97048(15) 0.27435(9) 0.41110(8) 0.0273(3) Uani 1 1 d . . . . .
C10 C 1.07354(16) 0.31169(10) 0.39629(8) 0.0313(3) Uani 1 1 d . . . . .
H10 H 1.126097 0.320942 0.432129 0.038 Uiso 1 1 calc R U . . .
C11 C 1.1008(2) 0.33565(11) 0.32992(9) 0.0439(5) Uani 1 1 d . . . . .
H11 H 1.171953 0.360528 0.320609 0.053 Uiso 1 1 calc R U . . .
C12 C 1.0256(3) 0.32362(13) 0.27785(11) 0.0563(6) Uani 1 1 d . . . . .
H12 H 1.044630 0.339718 0.232388 0.068 Uiso 1 1 calc R U . . .
C13 C 0.9228(3) 0.28822(16) 0.29156(11) 0.0604(7) Uani 1 1 d . . . . .
H13 H 0.870303 0.280931 0.255405 0.072 Uiso 1 1 calc R U . . .
C14 C 0.8938(2) 0.26256(13) 0.35812(10) 0.0441(5) Uani 1 1 d . . . . .
H14 H 0.822603 0.237440 0.366930 0.053 Uiso 1 1 calc R U . . .
O3 O 0.84790(10) -0.01824(7) 0.58636(6) 0.0266(2) Uani 1 1 d . . . . .
C15 C 0.80424(15) -0.02945(10) 0.65381(8) 0.0295(3) Uani 1 1 d . . . . .
H15A H 0.729133 -0.002622 0.657081 0.035 Uiso 1 1 calc R U . . .
H15B H 0.854255 -0.001153 0.687379 0.035 Uiso 1 1 calc R U . . .
C16 C 0.79552(19) -0.12357(12) 0.67013(10) 0.0411(4) Uani 1 1 d . . . . .
H16A H 0.750945 -0.152209 0.634707 0.062 Uiso 1 1 calc R U . . .
H16B H 0.759080 -0.130976 0.714731 0.062 Uiso 1 1 calc R U . . .
H16C H 0.870871 -0.148691 0.671541 0.062 Uiso 1 1 calc R U . . .
O4 O 1.07323(9) 0.00264(7) 0.54426(5) 0.0226(2) Uani 1 1 d . . . . .
C17 C 1.17672(14) 0.01835(11) 0.57980(9) 0.0297(3) Uani 1 1 d . . . . .
H17A H 1.191264 0.080721 0.581159 0.036 Uiso 1 1 calc R U . . .
H17B H 1.239210 -0.009153 0.554640 0.036 Uiso 1 1 calc R U . . .
C18 C 1.17282(19) -0.01624(15) 0.65222(10) 0.0452(5) Uani 1 1 d . . . . .
H18A H 1.110957 0.010888 0.677191 0.068 Uiso 1 1 calc R U . . .
H18B H 1.243905 -0.003687 0.675399 0.068 Uiso 1 1 calc R U . . .
H18C H 1.161068 -0.078308 0.650923 0.068 Uiso 1 1 calc R U . . .
O5 O 0.96679(10) 0.10976(7) 0.62713(6) 0.0287(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
V1 O5 1.5869(11) . ?
V1 O3 1.7819(11) . ?
V1 O4 1.8729(11) . ?
V1 O1 1.9516(11) . ?
V1 N1 2.2010(13) . ?
V1 O4 2.2311(11) 5_756 ?
O1 C1 1.3054(19) . ?
C1 O2 1.2146(19) . ?
C1 C2 1.538(2) . ?
C2 N1 1.4897(19) . ?
C2 C9 1.532(2) . ?
C2 C3 1.534(2) . ?
N1 H1A 0.89(2) . ?
N1 H1B 0.87(2) . ?
C3 C8 1.387(2) . ?
C3 C4 1.396(2) . ?
C4 C5 1.391(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(2) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.390(3) . ?
C9 C14 1.392(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.370(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O3 C15 1.4268(19) . ?
C15 C16 1.508(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
O4 C17 1.4358(19) . ?
C17 C18 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 V1 O3 99.62(6) . . ?
O5 V1 O4 99.69(6) . . ?
O3 V1 O4 101.27(5) . . ?
O5 V1 O1 100.50(6) . . ?
O3 V1 O1 94.11(5) . . ?
O4 V1 O1 152.10(5) . . ?
O5 V1 N1 93.80(6) . . ?
O3 V1 N1 164.06(5) . . ?
O4 V1 N1 84.77(5) . . ?
O1 V1 N1 74.89(5) . . ?
O5 V1 O4 172.11(5) . 5_756 ?
O3 V1 O4 84.91(5) . 5_756 ?
O4 V1 O4 72.97(5) . 5_756 ?
O1 V1 O4 85.52(4) . 5_756 ?
N1 V1 O4 82.79(5) . 5_756 ?
C1 O1 V1 125.44(10) . . ?
O2 C1 O1 123.93(15) . . ?
O2 C1 C2 120.69(14) . . ?
O1 C1 C2 115.36(13) . . ?
N1 C2 C9 109.07(12) . . ?
N1 C2 C3 111.50(12) . . ?
C9 C2 C3 111.31(12) . . ?
N1 C2 C1 106.11(12) . . ?
C9 C2 C1 112.96(13) . . ?
C3 C2 C1 105.77(12) . . ?
C2 N1 V1 113.46(9) . . ?
C2 N1 H1A 106.4(13) . . ?
V1 N1 H1A 103.8(13) . . ?
C2 N1 H1B 108.4(13) . . ?
V1 N1 H1B 119.6(13) . . ?
H1A N1 H1B 103.9(17) . . ?
C8 C3 C4 118.57(14) . . ?
C8 C3 C2 123.66(13) . . ?
C4 C3 C2 117.71(14) . . ?
C5 C4 C3 120.60(17) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.22(17) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.81(16) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.28(18) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 120.50(16) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C14 118.73(17) . . ?
C10 C9 C2 117.76(14) . . ?
C14 C9 C2 123.27(17) . . ?
C11 C10 C9 120.95(18) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 121.1(2) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 119.2(2) . . ?
C9 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C15 O3 V1 127.81(10) . . ?
O3 C15 C16 109.86(14) . . ?
O3 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
O3 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 O4 V1 125.50(9) . . ?
C17 O4 V1 124.38(10) . 5_756 ?
V1 O4 V1 107.03(5) . 5_756 ?
O4 C17 C18 111.35(15) . . ?
O4 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
O4 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O1 C1 O2 -169.53(13) . . . . ?
V1 O1 C1 C2 8.64(19) . . . . ?
O2 C1 C2 N1 -172.41(15) . . . . ?
O1 C1 C2 N1 9.35(18) . . . . ?
O2 C1 C2 C9 -53.0(2) . . . . ?
O1 C1 C2 C9 128.81(14) . . . . ?
O2 C1 C2 C3 69.04(19) . . . . ?
O1 C1 C2 C3 -109.20(15) . . . . ?
C9 C2 N1 V1 -142.35(10) . . . . ?
C3 C2 N1 V1 94.32(12) . . . . ?
C1 C2 N1 V1 -20.38(14) . . . . ?
N1 C2 C3 C8 -13.8(2) . . . . ?
C9 C2 C3 C8 -135.81(16) . . . . ?
C1 C2 C3 C8 101.15(17) . . . . ?
N1 C2 C3 C4 168.99(14) . . . . ?
C9 C2 C3 C4 46.94(19) . . . . ?
C1 C2 C3 C4 -76.10(17) . . . . ?
C8 C3 C4 C5 0.8(2) . . . . ?
C2 C3 C4 C5 178.23(15) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C7 -0.2(3) . . . . ?
C5 C6 C7 C8 0.6(3) . . . . ?
C4 C3 C8 C7 -0.5(2) . . . . ?
C2 C3 C8 C7 -177.69(16) . . . . ?
C6 C7 C8 C3 -0.2(3) . . . . ?
N1 C2 C9 C10 -70.41(17) . . . . ?
C3 C2 C9 C10 53.03(18) . . . . ?
C1 C2 C9 C10 171.85(14) . . . . ?
N1 C2 C9 C14 103.81(18) . . . . ?
C3 C2 C9 C14 -132.75(17) . . . . ?
C1 C2 C9 C14 -13.9(2) . . . . ?
C14 C9 C10 C11 -1.0(3) . . . . ?
C2 C9 C10 C11 173.45(15) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C14 -1.2(4) . . . . ?
C10 C9 C14 C13 0.3(3) . . . . ?
C2 C9 C14 C13 -173.86(18) . . . . ?
C12 C13 C14 C9 0.8(3) . . . . ?
O5 V1 O3 C15 6.50(14) . . . . ?
O4 V1 O3 C15 108.50(13) . . . . ?
O1 V1 O3 C15 -94.89(13) . . . . ?
N1 V1 O3 C15 -140.43(18) . . . . ?
O4 V1 O3 C15 179.99(13) 5_756 . . . ?
V1 O3 C15 C16 -144.45(13) . . . . ?
O5 V1 O4 C17 -16.30(13) . . . . ?
O3 V1 O4 C17 -118.24(12) . . . . ?
O1 V1 O4 C17 119.58(13) . . . . ?
N1 V1 O4 C17 76.67(12) . . . . ?
O4 V1 O4 C17 160.72(14) 5_756 . . . ?
O5 V1 O4 V1 -177.02(6) . . . 5_756 ?
O3 V1 O4 V1 81.04(5) . . . 5_756 ?
O1 V1 O4 V1 -41.14(12) . . . 5_756 ?
N1 V1 O4 V1 -84.05(5) . . . 5_756 ?
O4 V1 O4 V1 0.0 5_756 . . 5_756 ?
V1 O4 C17 C18 76.65(16) . . . . ?
V1 O4 C17 C18 -125.84(13) 5_756 . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O3 0.89(2) 2.50(2) 3.1662(17) 131.6(16) 5_756 yes
N1 H1B O2 0.87(2) 2.16(2) 3.0092(18) 168.3(18) 4_556 yes

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.062

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2320819'
loop_
_audit_author_name
_audit_author_address
'Mark Elsegood'
;Loughborough University
United Kingdom
;
_audit_update_record             
;
2023-12-20 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H52 N2 O10 V2, 2(C2 H3 N)'
_chemical_formula_sum            'C44 H58 N4 O10 V2'
_chemical_formula_weight         904.82

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

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

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

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

_cell_length_a                   11.7706(6)
_cell_length_b                   12.4661(6)
_cell_length_c                   16.8513(9)
_cell_angle_alpha                74.0119(8)
_cell_angle_beta                 83.5385(8)
_cell_angle_gamma                72.0988(8)
_cell_volume                     2260.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9992
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      30.43

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.660
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.473
_shelx_estimated_absorpt_T_min   0.745
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_process_details   'SADABS v2004/1, Sheldrick, G.M., (2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26875
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.775
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             13507
_reflns_number_gt                10955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX 2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_refine_special_details          
; 
 ? 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0562P)²+0.6516P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13507
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1091
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
V1 V 0.55186(2) 0.11350(2) 0.45241(2) 0.01773(6) Uani 1 1 d . . . . .
O1 O 0.51863(9) 0.17418(8) 0.33470(6) 0.02055(19) Uani 1 1 d . . . . .
C1 C 0.58417(12) 0.13395(12) 0.27599(8) 0.0181(2) Uani 1 1 d . . . . .
O2 O 0.56235(9) 0.17417(9) 0.20317(6) 0.0245(2) Uani 1 1 d . . . . .
C2 C 0.69724(12) 0.03067(11) 0.30555(8) 0.0169(2) Uani 1 1 d . . . . .
N1 N 0.67236(11) -0.01748(10) 0.39452(7) 0.0179(2) Uani 1 1 d . . . . .
H1A H 0.7396(17) -0.0533(15) 0.4202(11) 0.021 Uiso 1 1 d . U . . .
H1B H 0.6301(16) -0.0639(16) 0.4007(11) 0.021 Uiso 1 1 d . U . . .
C3 C 0.72116(13) -0.05902(13) 0.25466(8) 0.0212(3) Uani 1 1 d . . . . .
C4 C 0.72446(18) -0.17367(15) 0.28976(12) 0.0378(4) Uani 1 1 d . . . . .
H4 H 0.711637 -0.199081 0.347705 0.045 Uiso 1 1 calc R U . . .
C5 C 0.7463(2) -0.2528(2) 0.24149(16) 0.0549(6) Uani 1 1 d . . . . .
H5 H 0.748468 -0.331535 0.266849 0.066 Uiso 1 1 calc R U . . .
C6 C 0.76479(19) -0.2181(2) 0.15775(15) 0.0522(6) Uani 1 1 d . . . . .
H6 H 0.778056 -0.271830 0.124776 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7638(2) -0.1049(2) 0.12225(12) 0.0529(6) Uani 1 1 d . . . . .
H7 H 0.777235 -0.080358 0.064304 0.064 Uiso 1 1 calc R U . . .
C8 C 0.74350(18) -0.02539(16) 0.16988(10) 0.0387(4) Uani 1 1 d . . . . .
H8 H 0.744861 0.052356 0.144431 0.046 Uiso 1 1 calc R U . . .
C9 C 0.80482(12) 0.07833(13) 0.29663(8) 0.0204(3) Uani 1 1 d . . . . .
C10 C 0.91533(14) 0.00123(15) 0.32221(10) 0.0302(3) Uani 1 1 d . . . . .
H10 H 0.922306 -0.079105 0.345155 0.036 Uiso 1 1 calc R U . . .
C11 C 1.01555(15) 0.03991(18) 0.31473(12) 0.0396(4) Uani 1 1 d . . . . .
H11 H 1.090200 -0.013577 0.333458 0.048 Uiso 1 1 calc R U . . .
C12 C 1.00688(16) 0.15650(19) 0.27996(12) 0.0403(4) Uani 1 1 d . . . . .
H12 H 1.075360 0.183272 0.274911 0.048 Uiso 1 1 calc R U . . .
C13 C 0.89829(17) 0.23341(17) 0.25275(12) 0.0379(4) Uani 1 1 d . . . . .
H13 H 0.892351 0.313107 0.227823 0.046 Uiso 1 1 calc R U . . .
C14 C 0.79700(15) 0.19480(14) 0.26163(10) 0.0286(3) Uani 1 1 d . . . . .
H14 H 0.722223 0.248669 0.243584 0.034 Uiso 1 1 calc R U . . .
O3 O 0.65490(10) 0.16864(10) 0.45719(6) 0.0264(2) Uani 1 1 d . . . . .
O4 O 0.42767(9) 0.00344(8) 0.45056(6) 0.01836(18) Uani 1 1 d . . . . .
C15 C 0.33113(13) 0.03968(13) 0.39424(9) 0.0227(3) Uani 1 1 d . . . . .
H15A H 0.305476 0.125828 0.375213 0.027 Uiso 1 1 calc R U . . .
H15B H 0.262318 0.014760 0.423878 0.027 Uiso 1 1 calc R U . . .
C16 C 0.36635(14) -0.01085(14) 0.31967(9) 0.0259(3) Uani 1 1 d . . . . .
H16A H 0.301367 0.026071 0.279668 0.031 Uiso 1 1 calc R U . . .
H16B H 0.438666 0.009679 0.292625 0.031 Uiso 1 1 calc R U . . .
C17 C 0.39124(19) -0.14214(16) 0.33949(11) 0.0382(4) Uani 1 1 d . . . . .
H17A H 0.459174 -0.179937 0.376047 0.057 Uiso 1 1 calc R U . . .
H17B H 0.410013 -0.167575 0.288224 0.057 Uiso 1 1 calc R U . . .
H17C H 0.320596 -0.163706 0.366981 0.057 Uiso 1 1 calc R U . . .
O5 O 0.42251(10) 0.22304(9) 0.47540(6) 0.0249(2) Uani 1 1 d . . . . .
C18 C 0.41658(18) 0.34362(14) 0.46071(11) 0.0345(4) Uani 1 1 d . . . . .
H18A H 0.389585 0.385296 0.403908 0.041 Uiso 1 1 calc R U . . .
H18B H 0.497450 0.349787 0.464908 0.041 Uiso 1 1 calc R U . . .
C19 C 0.33261(19) 0.40120(16) 0.52120(12) 0.0412(4) Uani 1 1 d . . . . .
H19A H 0.358724 0.357485 0.577875 0.049 Uiso 1 1 calc R U . . .
H19B H 0.338815 0.481132 0.512192 0.049 Uiso 1 1 calc R U . . .
C20 C 0.2042(2) 0.4083(2) 0.51525(15) 0.0566(6) Uani 1 1 d . . . . .
H20A H 0.174225 0.459644 0.461801 0.085 Uiso 1 1 calc R U . . .
H20B H 0.156879 0.439571 0.559833 0.085 Uiso 1 1 calc R U . . .
H20C H 0.197496 0.330226 0.520218 0.085 Uiso 1 1 calc R U . . .
V2 V 0.47605(2) 0.40721(2) -0.04683(2) 0.01892(6) Uani 1 1 d . . . . .
O6 O 0.31054(10) 0.42641(9) -0.06397(6) 0.0241(2) Uani 1 1 d . . . . .
C21 C 0.23511(12) 0.38658(12) -0.00983(8) 0.0191(2) Uani 1 1 d . . . . .
O7 O 0.13578(9) 0.39197(10) -0.02649(6) 0.0257(2) Uani 1 1 d . . . . .
C22 C 0.28533(12) 0.32445(11) 0.07791(8) 0.0164(2) Uani 1 1 d . . . . .
N2 N 0.40260(10) 0.34640(10) 0.07650(7) 0.0172(2) Uani 1 1 d . . . . .
H2A H 0.4522(16) 0.2891(16) 0.1107(11) 0.021 Uiso 1 1 d . U . . .
H2B H 0.3938(15) 0.4030(16) 0.0976(11) 0.021 Uiso 1 1 d . U . . .
C23 C 0.20468(12) 0.36892(11) 0.14736(8) 0.0179(2) Uani 1 1 d . . . . .
C24 C 0.25201(13) 0.33102(13) 0.22622(9) 0.0225(3) Uani 1 1 d . . . . .
H24 H 0.330345 0.279003 0.234867 0.027 Uiso 1 1 calc R U . . .
C25 C 0.18523(15) 0.36893(14) 0.29209(9) 0.0281(3) Uani 1 1 d . . . . .
H25 H 0.218106 0.342799 0.345397 0.034 Uiso 1 1 calc R U . . .
C26 C 0.07060(15) 0.44490(14) 0.27999(10) 0.0297(3) Uani 1 1 d . . . . .
H26 H 0.025215 0.471530 0.324742 0.036 Uiso 1 1 calc R U . . .
C27 C 0.02313(14) 0.48139(13) 0.20262(10) 0.0274(3) Uani 1 1 d . . . . .
H27 H -0.055542 0.532808 0.194425 0.033 Uiso 1 1 calc R U . . .
C28 C 0.08925(13) 0.44372(12) 0.13611(9) 0.0221(3) Uani 1 1 d . . . . .
H28 H 0.055330 0.469230 0.083162 0.026 Uiso 1 1 calc R U . . .
C29 C 0.29881(12) 0.19435(11) 0.08976(8) 0.0181(2) Uani 1 1 d . . . . .
C30 C 0.19511(13) 0.15894(13) 0.10596(9) 0.0238(3) Uani 1 1 d . . . . .
H30 H 0.120078 0.214737 0.109832 0.029 Uiso 1 1 calc R U . . .
C31 C 0.20048(15) 0.04295(14) 0.11647(10) 0.0282(3) Uani 1 1 d . . . . .
H31 H 0.129244 0.019990 0.127115 0.034 Uiso 1 1 calc R U . . .
C32 C 0.30946(15) -0.03921(13) 0.11146(9) 0.0285(3) Uani 1 1 d . . . . .
H32 H 0.313311 -0.118675 0.119265 0.034 Uiso 1 1 calc R U . . .
C33 C 0.41274(15) -0.00494(13) 0.09502(10) 0.0277(3) Uani 1 1 d . . . . .
H33 H 0.487576 -0.061157 0.091459 0.033 Uiso 1 1 calc R U . . .
C34 C 0.40773(13) 0.11150(12) 0.08365(9) 0.0228(3) Uani 1 1 d . . . . .
H34 H 0.478987 0.134359 0.071673 0.027 Uiso 1 1 calc R U . . .
O8 O 0.53961(10) 0.28063(9) -0.05947(7) 0.0288(2) Uani 1 1 d . . . . .
O9 O 0.40542(8) 0.57799(8) -0.01075(6) 0.01930(19) Uani 1 1 d . . . . .
C35 C 0.30262(13) 0.67074(13) -0.04524(9) 0.0256(3) Uani 1 1 d . . . . .
H35A H 0.273143 0.651018 -0.090578 0.031 Uiso 1 1 calc R U . . .
H35B H 0.325925 0.743248 -0.068836 0.031 Uiso 1 1 calc R U . . .
C36 C 0.20419(15) 0.69111(17) 0.01867(12) 0.0397(4) Uani 1 1 d . . . . .
H36A H 0.234314 0.709669 0.064297 0.048 Uiso 1 1 calc R U . . .
H36B H 0.180668 0.618651 0.041815 0.048 Uiso 1 1 calc R U . . .
C37 C 0.09582(18) 0.7891(2) -0.01600(15) 0.0598(7) Uani 1 1 d . . . . .
H37A H 0.114733 0.863456 -0.029411 0.090 Uiso 1 1 calc R U . . .
H37B H 0.029746 0.790566 0.025033 0.090 Uiso 1 1 calc R U . . .
H37C H 0.072584 0.776854 -0.066136 0.090 Uiso 1 1 calc R U . . .
O10 O 0.49740(10) 0.49816(10) -0.14647(6) 0.0273(2) Uani 1 1 d . . . . .
C38 C 0.55879(17) 0.46510(19) -0.21814(10) 0.0394(4) Uani 1 1 d . . . . .
H38A H 0.630995 0.398798 -0.201133 0.047 Uiso 1 1 calc R U . . .
H38B H 0.584840 0.531117 -0.254354 0.047 Uiso 1 1 calc R U . . .
C39 C 0.48055(19) 0.43061(17) -0.26585(11) 0.0389(4) Uani 1 1 d . . . . .
H39A H 0.524940 0.412797 -0.316386 0.047 Uiso 1 1 calc R U . . .
H39B H 0.463137 0.358610 -0.231767 0.047 Uiso 1 1 calc R U . . .
C40 C 0.3643(2) 0.52338(18) -0.29017(12) 0.0439(4) Uani 1 1 d . . . . .
H40A H 0.315721 0.535306 -0.240415 0.066 Uiso 1 1 calc R U . . .
H40B H 0.320950 0.498706 -0.324927 0.066 Uiso 1 1 calc R U . . .
H40C H 0.380522 0.596456 -0.321001 0.066 Uiso 1 1 calc R U . . .
N3 N 0.1797(3) 0.6801(3) 0.35374(18) 0.1000(10) Uani 1 1 d . . . . .
C41 C 0.1288(3) 0.7168(2) 0.29429(17) 0.0586(6) Uani 1 1 d . . . . .
C42 C 0.0666(2) 0.7630(2) 0.21734(17) 0.0607(6) Uani 1 1 d . . . . .
H42A H 0.100013 0.822656 0.180731 0.091 Uiso 1 1 calc R U . . .
H42B H -0.018460 0.797837 0.228360 0.091 Uiso 1 1 calc R U . . .
H42C H 0.076063 0.699911 0.190794 0.091 Uiso 1 1 calc R U . . .
N4 N 0.89967(16) -0.17600(19) 0.50281(11) 0.0554(5) Uani 1 1 d . . . . .
C43 C 0.99630(18) -0.2139(2) 0.52110(12) 0.0440(5) Uani 1 1 d . . . . .
C44 C 1.1203(2) -0.2688(3) 0.54500(17) 0.0697(8) Uani 1 1 d . . . . .
H44A H 1.123244 -0.325361 0.598799 0.105 Uiso 1 1 calc R U . . .
H44B H 1.156059 -0.209038 0.548713 0.105 Uiso 1 1 calc R U . . .
H44C H 1.164817 -0.308791 0.503550 0.105 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.5859(11) . ?
V1 O5 1.7926(11) . ?
V1 O4 1.8484(9) 2_656 ?
V1 O1 1.9559(10) . ?
V1 N1 2.1845(12) . ?
V1 O4 2.2993(10) . ?
V1 V1 3.3547(5) 2_656 ?
O1 C1 1.2997(16) . ?
C1 O2 1.2149(16) . ?
C1 C2 1.5555(18) . ?
C2 N1 1.4857(16) . ?
C2 C3 1.5314(19) . ?
C2 C9 1.5329(19) . ?
N1 H1A 0.875(19) . ?
N1 H1B 0.852(18) . ?
C3 C4 1.378(2) . ?
C3 C8 1.393(2) . ?
C4 C5 1.393(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.387(2) . ?
C9 C10 1.390(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.4448(16) . ?
C15 C16 1.518(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.517(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O5 C18 1.4354(19) . ?
C18 C19 1.507(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.500(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
V2 O8 1.5870(11) . ?
V2 O10 1.7888(10) . ?
V2 O9 1.8665(10) 2_665 ?
V2 O6 1.9334(11) . ?
V2 N2 2.1843(11) . ?
V2 O9 2.2593(10) . ?
V2 V2 3.3428(5) 2_665 ?
O6 C21 1.3062(17) . ?
C21 O7 1.2106(17) . ?
C21 C22 1.5555(18) . ?
C22 N2 1.4840(17) . ?
C22 C23 1.5369(18) . ?
C22 C29 1.5382(18) . ?
N2 H2A 0.880(18) . ?
N2 H2B 0.848(19) . ?
C23 C28 1.3904(19) . ?
C23 C24 1.3995(19) . ?
C24 C25 1.392(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(2) . ?
C26 H26 0.9500 . ?
C27 C28 1.397(2) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.3914(19) . ?
C29 C30 1.3961(19) . ?
C30 C31 1.390(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.385(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.394(2) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
O9 C35 1.4377(17) . ?
C35 C36 1.502(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.509(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O10 C38 1.4301(19) . ?
C38 C39 1.510(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.507(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
N3 C41 1.134(4) . ?
C41 C42 1.446(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
N4 C43 1.131(3) . ?
C43 C44 1.458(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 V1 O5 101.09(6) . . ?
O3 V1 O4 101.17(5) . 2_656 ?
O5 V1 O4 103.10(5) . 2_656 ?
O3 V1 O1 100.18(5) . . ?
O5 V1 O1 90.01(5) . . ?
O4 V1 O1 152.18(4) 2_656 . ?
O3 V1 N1 92.17(5) . . ?
O5 V1 N1 161.80(5) . . ?
O4 V1 N1 86.29(4) 2_656 . ?
O1 V1 N1 75.27(4) . . ?
O3 V1 O4 170.15(5) . . ?
O5 V1 O4 87.89(4) . . ?
O4 V1 O4 72.54(4) 2_656 . ?
O1 V1 O4 83.73(4) . . ?
N1 V1 O4 80.01(4) . . ?
O3 V1 V1 141.45(4) . 2_656 ?
O5 V1 V1 95.71(4) . 2_656 ?
O4 V1 V1 40.83(3) 2_656 2_656 ?
O1 V1 V1 114.36(3) . 2_656 ?
N1 V1 V1 81.11(3) . 2_656 ?
O4 V1 V1 31.71(2) . 2_656 ?
C1 O1 V1 125.06(9) . . ?
O2 C1 O1 123.78(13) . . ?
O2 C1 C2 121.45(12) . . ?
O1 C1 C2 114.74(11) . . ?
N1 C2 C3 113.10(11) . . ?
N1 C2 C9 109.26(11) . . ?
C3 C2 C9 109.50(11) . . ?
N1 C2 C1 104.90(10) . . ?
C3 C2 C1 111.07(11) . . ?
C9 C2 C1 108.86(11) . . ?
C2 N1 V1 112.73(8) . . ?
C2 N1 H1A 109.9(12) . . ?
V1 N1 H1A 113.0(12) . . ?
C2 N1 H1B 110.8(12) . . ?
V1 N1 H1B 99.7(12) . . ?
H1A N1 H1B 110.4(16) . . ?
C4 C3 C8 118.05(15) . . ?
C4 C3 C2 122.53(13) . . ?
C8 C3 C2 119.39(14) . . ?
C3 C4 C5 120.95(18) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 120.6(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.06(17) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 120.90(18) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.41(18) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C14 C9 C10 118.66(14) . . ?
C14 C9 C2 122.56(13) . . ?
C10 C9 C2 118.75(13) . . ?
C11 C10 C9 120.93(16) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C12 C11 C10 120.04(17) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 119.58(16) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.35(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C9 C14 C13 120.42(16) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C15 O4 V1 126.59(8) . 2_656 ?
C15 O4 V1 124.09(8) . . ?
V1 O4 V1 107.46(4) 2_656 . ?
O4 C15 C16 112.49(12) . . ?
O4 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
O4 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 114.36(13) . . ?
C17 C16 H16A 108.7 . . ?
C15 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C15 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O5 V1 123.95(10) . . ?
O5 C18 C19 112.17(14) . . ?
O5 C18 H18A 109.2 . . ?
C19 C18 H18A 109.2 . . ?
O5 C18 H18B 109.2 . . ?
C19 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
C20 C19 C18 114.50(17) . . ?
C20 C19 H19A 108.6 . . ?
C18 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C18 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 V2 O10 101.96(6) . . ?
O8 V2 O9 99.18(5) . 2_665 ?
O10 V2 O9 100.13(5) . 2_665 ?
O8 V2 O6 102.04(5) . . ?
O10 V2 O6 93.89(5) . . ?
O9 V2 O6 151.49(4) 2_665 . ?
O8 V2 N2 95.16(5) . . ?
O10 V2 N2 161.46(5) . . ?
O9 V2 N2 83.93(4) 2_665 . ?
O6 V2 N2 75.43(4) . . ?
O8 V2 O9 170.48(5) . . ?
O10 V2 O9 83.77(4) . . ?
O9 V2 O9 72.14(4) 2_665 . ?
O6 V2 O9 84.99(4) . . ?
N2 V2 O9 80.27(4) . . ?
O8 V2 V2 139.08(5) . 2_665 ?
O10 V2 V2 91.43(4) . 2_665 ?
O9 V2 V2 40.04(3) 2_665 2_665 ?
O6 V2 V2 115.57(3) . 2_665 ?
N2 V2 V2 80.02(3) . 2_665 ?
O9 V2 V2 32.10(3) . 2_665 ?
C21 O6 V2 126.66(9) . . ?
O7 C21 O6 123.46(12) . . ?
O7 C21 C22 121.85(12) . . ?
O6 C21 C22 114.60(12) . . ?
N2 C22 C23 109.52(10) . . ?
N2 C22 C29 111.81(11) . . ?
C23 C22 C29 110.00(10) . . ?
N2 C22 C21 105.96(10) . . ?
C23 C22 C21 113.75(11) . . ?
C29 C22 C21 105.75(10) . . ?
C22 N2 V2 114.76(8) . . ?
C22 N2 H2A 111.5(11) . . ?
V2 N2 H2A 115.9(11) . . ?
C22 N2 H2B 109.0(12) . . ?
V2 N2 H2B 102.5(12) . . ?
H2A N2 H2B 101.7(16) . . ?
C28 C23 C24 118.94(13) . . ?
C28 C23 C22 123.98(12) . . ?
C24 C23 C22 117.09(12) . . ?
C25 C24 C23 120.53(14) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.11(14) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 119.55(14) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C26 C27 C28 120.83(14) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 H27 119.6 . . ?
C23 C28 C27 120.04(14) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C34 C29 C30 118.78(13) . . ?
C34 C29 C22 123.61(12) . . ?
C30 C29 C22 117.60(12) . . ?
C31 C30 C29 120.71(14) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C30 120.12(14) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C31 119.63(14) . . ?
C33 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C32 C33 C34 120.48(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C29 C34 C33 120.27(14) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C35 O9 V2 125.43(9) . 2_665 ?
C35 O9 V2 124.75(9) . . ?
V2 O9 V2 107.86(4) 2_665 . ?
O9 C35 C36 111.59(12) . . ?
O9 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
O9 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
C35 C36 C37 112.50(16) . . ?
C35 C36 H36A 109.1 . . ?
C37 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
C37 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 O10 V2 128.86(12) . . ?
O10 C38 C39 111.69(15) . . ?
O10 C38 H38A 109.3 . . ?
C39 C38 H38A 109.3 . . ?
O10 C38 H38B 109.3 . . ?
C39 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C40 C39 C38 113.44(16) . . ?
C40 C39 H39A 108.9 . . ?
C38 C39 H39A 108.9 . . ?
C40 C39 H39B 108.9 . . ?
C38 C39 H39B 108.9 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 178.6(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 177.0(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O1 C1 O2 -179.05(10) . . . . ?
V1 O1 C1 C2 -0.79(16) . . . . ?
O2 C1 C2 N1 -161.85(12) . . . . ?
O1 C1 C2 N1 19.85(15) . . . . ?
O2 C1 C2 C3 -39.33(17) . . . . ?
O1 C1 C2 C3 142.36(12) . . . . ?
O2 C1 C2 C9 81.31(15) . . . . ?
O1 C1 C2 C9 -97.00(13) . . . . ?
C3 C2 N1 V1 -149.45(9) . . . . ?
C9 C2 N1 V1 88.32(11) . . . . ?
C1 C2 N1 V1 -28.25(12) . . . . ?
N1 C2 C3 C4 -2.9(2) . . . . ?
C9 C2 C3 C4 119.21(16) . . . . ?
C1 C2 C3 C4 -120.53(16) . . . . ?
N1 C2 C3 C8 178.74(14) . . . . ?
C9 C2 C3 C8 -59.17(18) . . . . ?
C1 C2 C3 C8 61.09(18) . . . . ?
C8 C3 C4 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 179.91(18) . . . . ?
C3 C4 C5 C6 -0.2(3) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C6 C7 C8 C3 -1.4(3) . . . . ?
C4 C3 C8 C7 2.4(3) . . . . ?
C2 C3 C8 C7 -179.11(17) . . . . ?
N1 C2 C9 C14 -118.25(14) . . . . ?
C3 C2 C9 C14 117.38(15) . . . . ?
C1 C2 C9 C14 -4.22(18) . . . . ?
N1 C2 C9 C10 63.83(16) . . . . ?
C3 C2 C9 C10 -60.54(16) . . . . ?
C1 C2 C9 C10 177.86(13) . . . . ?
C14 C9 C10 C11 1.4(2) . . . . ?
C2 C9 C10 C11 179.41(15) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C12 C13 C14 1.3(3) . . . . ?
C10 C9 C14 C13 -0.3(2) . . . . ?
C2 C9 C14 C13 -178.18(14) . . . . ?
C12 C13 C14 C9 -1.1(3) . . . . ?
V1 O4 C15 C16 -100.12(12) 2_656 . . . ?
V1 O4 C15 C16 97.36(12) . . . . ?
O4 C15 C16 C17 66.79(17) . . . . ?
O3 V1 O5 C18 25.62(13) . . . . ?
O4 V1 O5 C18 130.00(12) 2_656 . . . ?
O1 V1 O5 C18 -74.75(12) . . . . ?
N1 V1 O5 C18 -110.36(17) . . . . ?
O4 V1 O5 C18 -158.47(12) . . . . ?
V1 V1 O5 C18 170.76(11) 2_656 . . . ?
V1 O5 C18 C19 -150.27(13) . . . . ?
O5 C18 C19 C20 -64.6(2) . . . . ?
V2 O6 C21 O7 -172.76(10) . . . . ?
V2 O6 C21 C22 3.90(17) . . . . ?
O7 C21 C22 N2 -174.39(12) . . . . ?
O6 C21 C22 N2 8.89(15) . . . . ?
O7 C21 C22 C23 -54.02(17) . . . . ?
O6 C21 C22 C23 129.26(12) . . . . ?
O7 C21 C22 C29 66.79(16) . . . . ?
O6 C21 C22 C29 -109.93(13) . . . . ?
C23 C22 N2 V2 -139.16(9) . . . . ?
C29 C22 N2 V2 98.65(10) . . . . ?
C21 C22 N2 V2 -16.09(12) . . . . ?
N2 C22 C23 C28 128.11(13) . . . . ?
C29 C22 C23 C28 -108.62(14) . . . . ?
C21 C22 C23 C28 9.78(18) . . . . ?
N2 C22 C23 C24 -51.75(15) . . . . ?
C29 C22 C23 C24 71.51(15) . . . . ?
C21 C22 C23 C24 -170.09(12) . . . . ?
C28 C23 C24 C25 -0.9(2) . . . . ?
C22 C23 C24 C25 178.96(13) . . . . ?
C23 C24 C25 C26 0.1(2) . . . . ?
C24 C25 C26 C27 0.7(2) . . . . ?
C25 C26 C27 C28 -0.6(2) . . . . ?
C24 C23 C28 C27 1.0(2) . . . . ?
C22 C23 C28 C27 -178.83(13) . . . . ?
C26 C27 C28 C23 -0.3(2) . . . . ?
N2 C22 C29 C34 -11.69(18) . . . . ?
C23 C22 C29 C34 -133.61(13) . . . . ?
C21 C22 C29 C34 103.17(14) . . . . ?
N2 C22 C29 C30 169.57(12) . . . . ?
C23 C22 C29 C30 47.65(16) . . . . ?
C21 C22 C29 C30 -75.57(14) . . . . ?
C34 C29 C30 C31 0.5(2) . . . . ?
C22 C29 C30 C31 179.32(13) . . . . ?
C29 C30 C31 C32 0.4(2) . . . . ?
C30 C31 C32 C33 -0.7(2) . . . . ?
C31 C32 C33 C34 0.1(2) . . . . ?
C30 C29 C34 C33 -1.1(2) . . . . ?
C22 C29 C34 C33 -179.85(13) . . . . ?
C32 C33 C34 C29 0.8(2) . . . . ?
V2 O9 C35 C36 -82.38(16) 2_665 . . . ?
V2 O9 C35 C36 115.54(14) . . . . ?
O9 C35 C36 C37 179.36(18) . . . . ?
O8 V2 O10 C38 -1.52(15) . . . . ?
O9 V2 O10 C38 100.22(13) 2_665 . . . ?
O6 V2 O10 C38 -104.71(14) . . . . ?
N2 V2 O10 C38 -158.54(15) . . . . ?
O9 V2 O10 C38 170.77(14) . . . . ?
V2 V2 O10 C38 139.55(13) 2_665 . . . ?
V2 O10 C38 C39 82.64(19) . . . . ?
O10 C38 C39 C40 55.4(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A N4 0.875(19) 2.340(19) 3.202(2) 168.7(16) . yes
N1 H1B O5 0.852(18) 2.619(18) 3.2760(15) 134.8(15) 2_656 yes
C18 H18B O3 0.99 2.47 2.984(2) 112.1 . yes
N2 H2A O2 0.880(18) 2.061(19) 2.9324(15) 170.4(16) . yes
N2 H2B O10 0.848(19) 2.368(18) 3.0829(16) 142.4(15) 2_665 yes
C35 H35A O6 0.99 2.61 3.1200(19) 111.8 . yes
C35 H35B O2 0.99 2.61 3.3836(18) 135.4 2_665 yes
C44 H44B O3 0.98 2.41 3.248(3) 142.6 2_756 yes
C44 H44C N3 0.98 2.55 3.411(4) 146.6 1_645 yes

_refine_diff_density_max         0.712
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.060

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: acetonitrile'
