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#$Date: 2024-04-05 02:35:44 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/52/7715254.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715254
loop_
_publ_author_name
'Glenister, Mollie A.'
'Frese, Josef W. A.'
'Elsegood, Mark R. J.'
'Canaj, Angelos B.'
'Brechin, Euan K.'
'Redshaw, Carl'
_publ_section_title
;
 Reaction of Ph₂C(X)(CO₂H) (X = OH, NH₂)
 with [VO(OR)₃] (R = Et, nPr): structure, magnetic
 susceptibility and ROP capability.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5351
_journal_page_last               5355
_journal_paper_doi               10.1039/d4dt00078a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C192 H188 K0.30 O48 V8, 8(C2 H3 N)'
_chemical_formula_sum            'C208 H212 K0.3 N8 O48 V8'
_chemical_formula_weight         4010.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1787(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.3446(3)
_cell_length_b                   19.2640(2)
_cell_length_c                   25.4589(3)
_cell_measurement_reflns_used    23689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.90
_cell_measurement_theta_min      2.30
_cell_volume                     9761.2(2)
_computing_cell_refinement       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.58a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            94168
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.070
_diffrn_reflns_theta_min         2.325
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.803
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_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_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4179
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.786
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1197
_refine_ls_number_reflns         18364
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0692
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1271P)²+4.8666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1939
_refine_ls_wR_factor_ref         0.2122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13788
_reflns_number_total             18364
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00078a2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 7715254--7715261.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C208 H212 K0.30 N8 O48 V8'
_cod_database_code               7715254
_shelx_shelxl_version_number     2018/3
_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. 
;
_shelx_estimated_absorpt_t_min   0.680
_shelx_estimated_absorpt_t_max   0.894
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'
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
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'
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_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_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
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) . . . . ?
