#------------------------------------------------------------------------------
#$Date: 2024-04-05 01:35:44 +0200 (Fri 05 de Apr de 2024) $
#$Revision: 290979 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/52/7715256.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_7715256
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 Na0.77 O48 V8, 4(C2 H3 N)'
_chemical_formula_sum            'C200 H200 N4 Na0.77 O48 V8'
_chemical_formula_weight         3852.78
_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                 110.027(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.1654(11)
_cell_length_b                   19.0447(11)
_cell_length_c                   25.1144(15)
_cell_measurement_reflns_used    14418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      54.97
_cell_measurement_theta_min      3.01
_cell_volume                     9511.2(10)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2123
_diffrn_reflns_av_unetI/netI     0.0757
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            94666
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        50.429
_diffrn_reflns_theta_max         50.429
_diffrn_reflns_theta_min         2.365
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.833
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.635
_exptl_absorpt_correction_type   multi-scan
_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_crystal_colour            brown
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             4009
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1338
_refine_ls_number_reflns         9963
_refine_ls_number_restraints     2885
_refine_ls_restrained_S_all      0.946
_refine_ls_R_factor_all          0.1699
_refine_ls_R_factor_gt           0.1501
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2647P)²+47.9300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4097
_refine_ls_wR_factor_ref         0.4286
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7333
_reflns_number_total             9963
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00078a2.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 7715254--7715261.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715256
_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   0.514
_shelx_estimated_absorpt_t_max   0.862
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 0.38077(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 . . . .
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'
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_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_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
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) . . . . ?
