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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/7/71/52/7715258.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_7715258
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         'C184 H172 Na0.74 O48 V8, 3.75(C2 H3 N)'
_chemical_formula_sum            'C191.5 H183.25 N3.75 Na0.74 O48 V8'
_chemical_formula_weight         3729.77
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.623(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.5339(3)
_cell_length_b                   36.8417(6)
_cell_length_c                   25.4428(4)
_cell_measurement_reflns_used    58436
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.23
_cell_measurement_theta_min      3.23
_cell_volume                     19128.1(6)
_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-2019/3 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_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  0.0869
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            175601
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.244
_diffrn_reflns_theta_min         2.165
_diffrn_source                   'Rotating anode'
_exptl_absorpt_coefficient_mu    3.794
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.540
_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    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             7739
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.854
_refine_diff_density_min         -1.037
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2578
_refine_ls_number_reflns         34845
_refine_ls_number_restraints     3520
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1059
_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)+(0.1796P)²+53.5923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2963
_refine_ls_wR_factor_ref         0.3239
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23854
_reflns_number_total             34845
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00078a2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7715254--7715261.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C191.50 H183.25 N3.75 Na0.74 O48 V8'
_cod_database_code               7715258
_shelx_shelxl_version_number     2019/3
_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   0.286
_shelx_estimated_absorpt_t_max   0.863
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.44957(4) 0.26714(3) 0.32091(4) 0.0413(2) Uani 1 1 d . . . . .
V2 V 0.34629(4) 0.20959(3) 0.28237(4) 0.0428(3) Uani 1 1 d . . . . .
V3 V 0.17971(4) 0.20696(3) 0.23606(4) 0.0414(2) Uani 1 1 d . . . . .
V4 V 0.07525(4) 0.26352(3) 0.19492(4) 0.0426(3) Uani 1 1 d . . . . .
V5 V 0.07838(4) 0.35565(3) 0.17678(4) 0.0414(2) Uani 1 1 d . . . . .
V6 V 0.17826(5) 0.41451(3) 0.21611(4) 0.0486(3) Uani 1 1 d . . . . .
V7 V 0.34089(6) 0.41641(3) 0.28902(5) 0.0573(3) Uani 1 1 d . . . . .
V8 V 0.44287(5) 0.35944(3) 0.33043(4) 0.0468(3) Uani 1 1 d . . . . .
O45 O 0.40551(19) 0.31333(11) 0.30813(16) 0.0471(9) Uani 1 1 d . U . . .
O46 O 0.26361(17) 0.23066(12) 0.25852(16) 0.0469(9) Uani 1 1 d . U . . .
O47 O 0.11735(19) 0.31047(11) 0.20341(17) 0.0477(9) Uani 1 1 d . U . . .
O48 O 0.25904(19) 0.39333(13) 0.25323(16) 0.0512(9) Uani 1 1 d . U . . .
O1 O 0.50716(17) 0.22213(12) 0.33481(17) 0.0472(10) Uani 1 1 d D . . . .
O2 O 0.43072(18) 0.17825(12) 0.30804(17) 0.0479(10) Uani 1 1 d D . . . .
C1 C 0.4891(3) 0.18963(17) 0.3276(2) 0.0467(14) Uani 1 1 d D . . . .
C2 C 0.5433(3) 0.16067(17) 0.3419(3) 0.0531(15) Uani 1 1 d D . . . .
O3 O 0.5127(2) 0.12605(13) 0.3256(2) 0.0690(14) Uani 1 1 d D . . . .
H3 H 0.471807 0.128749 0.313326 0.083 Uiso 1 1 calc R U . . .
C3 C 0.5869(3) 0.16749(18) 0.3054(3) 0.0530(16) Uani 1 1 d D . . . .
C4 C 0.5638(3) 0.1583(3) 0.2497(3) 0.080(2) Uani 1 1 d D . . . .
H4 H 0.522227 0.146952 0.235230 0.095 Uiso 1 1 calc R U . . .
C5 C 0.6001(4) 0.1654(3) 0.2147(3) 0.085(3) Uani 1 1 d D . . . .
H5 H 0.583930 0.158496 0.176760 0.102 Uiso 1 1 calc R U . . .
C6 C 0.6602(3) 0.1825(2) 0.2354(3) 0.070(2) Uani 1 1 d D . . . .
H6 H 0.685715 0.187148 0.211820 0.084 Uiso 1 1 calc R U . . .
C7 C 0.6829(3) 0.1927(2) 0.2901(3) 0.0609(18) Uani 1 1 d D . . . .
H7 H 0.723818 0.204789 0.304121 0.073 Uiso 1 1 calc R U . . .
C8 C 0.6463(3) 0.18550(19) 0.3254(3) 0.0572(17) Uani 1 1 d D . . . .
H8 H 0.662181 0.192937 0.363116 0.069 Uiso 1 1 calc R U . . .
C9 C 0.5776(3) 0.16017(18) 0.4039(3) 0.0551(17) Uani 1 1 d D . . . .
C10 C 0.5876(4) 0.1275(2) 0.4333(3) 0.074(2) Uani 1 1 d D . . . .
H10 H 0.574086 0.105387 0.413818 0.089 Uiso 1 1 calc R U . . .
C11 C 0.6173(4) 0.1269(3) 0.4908(4) 0.087(3) Uani 1 1 d D . . . .
H11 H 0.622404 0.104400 0.510008 0.105 Uiso 1 1 calc R U . . .
C12 C 0.6390(4) 0.1580(3) 0.5195(3) 0.084(3) Uani 1 1 d D . . . .
H12 H 0.660282 0.157270 0.558479 0.101 Uiso 1 1 calc R U . . .
C13 C 0.6299(4) 0.1906(3) 0.4918(3) 0.080(3) Uani 1 1 d D . . . .
H13 H 0.644588 0.212552 0.511350 0.096 Uiso 1 1 calc R U . . .
C14 C 0.5989(3) 0.1911(2) 0.4344(3) 0.066(2) Uani 1 1 d D . . . .
H14 H 0.592327 0.213780 0.415710 0.079 Uiso 1 1 calc R U . . .
O4 O 0.31766(17) 0.17392(12) 0.32878(16) 0.0459(10) Uani 1 1 d D . . . .
O5 O 0.20830(17) 0.17197(11) 0.30226(16) 0.0449(9) Uani 1 1 d D . . . .
C15 C 0.2642(2) 0.16108(15) 0.3310(2) 0.0386(12) Uani 1 1 d D . . . .
C16 C 0.2705(2) 0.13082(16) 0.3735(2) 0.0432(13) Uani 1 1 d D . . . .
O6 O 0.20806(18) 0.12322(12) 0.37870(18) 0.0502(10) Uani 1 1 d D . . . .
H6A H 0.180156 0.121515 0.347009 0.060 Uiso 1 1 calc R U . . .
C17 C 0.2980(3) 0.09634(18) 0.3541(3) 0.0614(16) Uani 1 1 d D U . . .
C18 C 0.2916(5) 0.0637(2) 0.3782(5) 0.102(3) Uani 1 1 d D U . . .
H18 H 0.268111 0.062891 0.404079 0.122 Uiso 1 1 calc R U . . .
C19 C 0.3186(6) 0.0320(2) 0.3655(6) 0.125(3) Uani 1 1 d D U . . .
H19 H 0.319258 0.010566 0.386489 0.150 Uiso 1 1 calc R U . . .
C20 C 0.3443(7) 0.0315(3) 0.3229(6) 0.133(4) Uani 1 1 d D U . . .
H20 H 0.353730 0.009213 0.308308 0.159 Uiso 1 1 calc R U . . .
C21 C 0.3563(7) 0.0639(3) 0.3016(5) 0.127(3) Uani 1 1 d D U . . .
H21 H 0.381367 0.064367 0.276877 0.153 Uiso 1 1 calc R U . . .
C22 C 0.3322(5) 0.0961(3) 0.3157(4) 0.097(3) Uani 1 1 d D U . . .
H22 H 0.338924 0.118239 0.299096 0.117 Uiso 1 1 calc R U . . .
C23 C 0.3142(3) 0.14389(18) 0.4295(2) 0.0514(14) Uani 1 1 d D U . . .
C24 C 0.3820(3) 0.1413(2) 0.4434(3) 0.075(2) Uani 1 1 d D U . . .
H24 H 0.400679 0.129378 0.418942 0.090 Uiso 1 1 calc R U . . .
C25 C 0.4230(4) 0.1561(3) 0.4932(3) 0.092(3) Uani 1 1 d D U . . .
H25 H 0.469226 0.155407 0.501628 0.111 Uiso 1 1 calc R U . . .
C26 C 0.3954(4) 0.1715(3) 0.5298(3) 0.094(3) Uani 1 1 d D U . . .
H26 H 0.422685 0.179777 0.564914 0.113 Uiso 1 1 calc R U . . .
C27 C 0.3290(4) 0.1751(3) 0.5157(3) 0.081(2) Uani 1 1 d D U . . .
H27 H 0.310103 0.186611 0.540312 0.097 Uiso 1 1 calc R U . . .
C28 C 0.2890(3) 0.1615(2) 0.4646(3) 0.0614(16) Uani 1 1 d D U . . .
H28 H 0.242920 0.164725 0.454424 0.074 Uiso 1 1 calc R U . . .
O7 O 0.32182(18) 0.17327(12) 0.21791(17) 0.0471(10) Uani 1 1 d . . . . .
O8 O 0.21183(17) 0.17102(12) 0.19074(16) 0.0452(9) Uani 1 1 d . . . . .
C29 C 0.2668(3) 0.16057(17) 0.1884(2) 0.0441(13) Uani 1 1 d . . . . .
C30 C 0.2667(4) 0.1317(2) 0.1460(3) 0.0588(17) Uani 1 1 d . . . . .
O9 O 0.3308(3) 0.12659(18) 0.1449(2) 0.0785(16) Uani 1 1 d . . . . .
H9 H 0.357165 0.128191 0.177310 0.094 Uiso 1 1 calc R U . . .
C31 C 0.2387(6) 0.0958(3) 0.1603(4) 0.107(3) Uani 1 1 d D U . . .
C32 C 0.1930(7) 0.0929(3) 0.1874(6) 0.128(4) Uani 1 1 d D U . . .
H32 H 0.176940 0.114330 0.199182 0.154 Uiso 1 1 calc R U . . .
C33 C 0.1691(9) 0.0587(4) 0.1982(8) 0.170(5) Uani 1 1 d D U . . .
H33 H 0.138895 0.057532 0.218411 0.204 Uiso 1 1 calc R U . . .
C34 C 0.1892(10) 0.0281(4) 0.1799(9) 0.197(5) Uani 1 1 d D U . . .
H34 H 0.165932 0.006040 0.178227 0.236 Uiso 1 1 calc R U . . .
C35 C 0.2440(10) 0.0295(3) 0.1635(8) 0.187(5) Uani 1 1 d D U . . .
H35 H 0.268336 0.008129 0.162728 0.225 Uiso 1 1 calc R U . . .
C36 C 0.2637(9) 0.0635(3) 0.1479(6) 0.155(4) Uani 1 1 d D U . . .
H36 H 0.294654 0.064088 0.128428 0.186 Uiso 1 1 calc R U . . .
C37 C 0.2234(4) 0.1438(2) 0.0884(3) 0.0699(18) Uani 1 1 d D U . . .
C38 C 0.1553(4) 0.1400(3) 0.0708(4) 0.095(3) Uani 1 1 d D U . . .
H38 H 0.135552 0.127716 0.094224 0.114 Uiso 1 1 calc R U . . .
C39 C 0.1156(5) 0.1535(4) 0.0204(4) 0.118(3) Uani 1 1 d D U . . .
H39 H 0.069284 0.151578 0.009783 0.142 Uiso 1 1 calc R U . . .
C40 C 0.1459(5) 0.1699(4) -0.0136(4) 0.123(3) Uani 1 1 d D U . . .
H40 H 0.119728 0.177036 -0.049762 0.147 Uiso 1 1 calc R U . . .
C41 C 0.2112(5) 0.1762(3) 0.0023(4) 0.109(3) Uani 1 1 d D U . . .
H41 H 0.230392 0.189335 -0.020721 0.131 Uiso 1 1 calc R U . . .
C42 C 0.2498(4) 0.1624(3) 0.0542(3) 0.085(2) Uani 1 1 d D U . . .
H42 H 0.295834 0.166190 0.065807 0.102 Uiso 1 1 calc R U . . .
O10 O 0.09764(18) 0.17496(12) 0.21252(18) 0.0492(10) Uani 1 1 d . U . . .
O11 O 0.01961(18) 0.21757(13) 0.18366(19) 0.0529(10) Uani 1 1 d . U . . .
C43 C 0.0389(3) 0.18516(19) 0.1914(3) 0.0516(13) Uani 1 1 d . U . . .
O12 O 0.0188(2) 0.12145(16) 0.1881(3) 0.0917(18) Uani 1 1 d . U . . .
H12A H -0.008306 0.105529 0.190000 0.110 Uiso 1 1 calc R U . . .
C44 C -0.0136(3) 0.1557(2) 0.1749(4) 0.0696(14) Uani 1 1 d . U . . .
C45 C -0.0469(3) 0.1587(2) 0.1116(4) 0.0810(18) Uani 1 1 d D U . . .
C46 C -0.0818(4) 0.1887(3) 0.0875(4) 0.094(2) Uani 1 1 d D U . . .
H46 H -0.085448 0.208081 0.111002 0.113 Uiso 1 1 calc R U . . .
C47 C -0.1122(5) 0.1926(3) 0.0307(5) 0.106(3) Uani 1 1 d D U . . .
H47 H -0.137812 0.213415 0.015921 0.127 Uiso 1 1 calc R U . . .
C48 C -0.1042(7) 0.1665(4) -0.0017(6) 0.140(4) Uani 1 1 d D U . . .
H48 H -0.123590 0.169188 -0.040673 0.168 Uiso 1 1 calc R U . . .
C49 C -0.0706(7) 0.1369(5) 0.0176(5) 0.154(4) Uani 1 1 d D U . . .
H49 H -0.067638 0.118221 -0.007209 0.184 Uiso 1 1 calc R U . . .
C50 C -0.0393(6) 0.1330(4) 0.0744(5) 0.135(4) Uani 1 1 d D U . . .
H50 H -0.012390 0.112410 0.087803 0.162 Uiso 1 1 calc R U . . .
C51 C -0.0596(3) 0.1599(2) 0.2112(4) 0.0854(17) Uani 0.623(10) 1 d D U P A 1
C52 C -0.0354(4) 0.1705(3) 0.2665(4) 0.107(2) Uani 0.623(10) 1 d D U P A 1
H52 H 0.008700 0.178551 0.281397 0.128 Uiso 0.623(10) 1 calc R U P A 1
C53 C -0.0758(7) 0.1693(4) 0.3006(6) 0.112(3) Uani 0.623(10) 1 d D U P A 1
H53 H -0.059095 0.176349 0.338427 0.135 Uiso 0.623(10) 1 calc R U P A 1
C54 C -0.1389(6) 0.1578(4) 0.2788(6) 0.107(4) Uani 0.623(10) 1 d D U P A 1
H54 H -0.165845 0.157377 0.301900 0.128 Uiso 0.623(10) 1 calc R U P A 1
C55 C -0.1651(6) 0.1469(4) 0.2244(6) 0.091(3) Uani 0.623(10) 1 d D U P A 1
H55 H -0.209228 0.138843 0.209617 0.109 Uiso 0.623(10) 1 calc R U P A 1
C56 C -0.1228(5) 0.1483(3) 0.1916(5) 0.092(3) Uani 0.623(10) 1 d D U P A 1
H56 H -0.139457 0.140687 0.154026 0.110 Uiso 0.623(10) 1 calc R U P A 1
C51X C -0.0596(3) 0.1599(2) 0.2112(4) 0.0854(17) Uani 0.377(10) 1 d D U P A 2
C52X C -0.0354(4) 0.1705(3) 0.2665(4) 0.107(2) Uani 0.377(10) 1 d D U P A 2
H52X H 0.009989 0.176262 0.279962 0.128 Uiso 0.377(10) 1 calc R U P A 2
C53X C -0.0695(10) 0.1736(11) 0.3046(8) 0.107(4) Uani 0.377(10) 1 d D U P A 2
H53X H -0.048748 0.170566 0.343315 0.129 Uiso 0.377(10) 1 calc R U P A 2
C54X C -0.1353(9) 0.1813(9) 0.2824(8) 0.098(4) Uani 0.377(10) 1 d D U P A 2
H54X H -0.163043 0.184169 0.304538 0.118 Uiso 0.377(10) 1 calc R U P A 2
C55X C -0.1575(9) 0.1846(7) 0.2259(8) 0.093(4) Uani 0.377(10) 1 d D U P A 2
H55X H -0.202395 0.190344 0.208294 0.111 Uiso 0.377(10) 1 calc R U P A 2
C56X C -0.1173(8) 0.1800(7) 0.1927(8) 0.086(3) Uani 0.377(10) 1 d D U P A 2
H56X H -0.129604 0.190687 0.156826 0.103 Uiso 0.377(10) 1 calc R U P A 2
O13 O 0.01854(17) 0.27661(12) 0.11583(17) 0.0469(10) Uani 1 1 d . . . . .
O14 O 0.03456(17) 0.33489(12) 0.10046(16) 0.0430(9) Uani 1 1 d . . . . .
C57 C 0.0136(2) 0.30383(17) 0.0852(2) 0.0409(13) Uani 1 1 d . . . . .
C58 C -0.0219(3) 0.29775(17) 0.0230(2) 0.0439(13) Uani 1 1 d . . . . .
O15 O -0.0263(3) 0.25995(13) 0.0114(2) 0.0635(12) Uani 1 1 d . . . . .
H15 H -0.027964 0.248502 0.039475 0.076 Uiso 1 1 calc R U . . .
C59 C 0.0182(3) 0.31514(17) -0.0102(2) 0.0492(13) Uani 1 1 d D U . . .
C60 C 0.0135(3) 0.3519(2) -0.0211(3) 0.0588(15) Uani 1 1 d D U . . .
H60 H -0.015865 0.366454 -0.009071 0.071 Uiso 1 1 calc R U . . .
C61 C 0.0520(3) 0.3677(3) -0.0497(3) 0.079(2) Uani 1 1 d D U . . .
H61 H 0.049399 0.393122 -0.056664 0.095 Uiso 1 1 calc R U . . .
C62 C 0.0935(4) 0.3466(3) -0.0677(3) 0.085(2) Uani 1 1 d D U . . .
H62 H 0.118229 0.357308 -0.088637 0.102 Uiso 1 1 calc R U . . .
C63 C 0.0995(4) 0.3106(3) -0.0560(3) 0.081(2) Uani 1 1 d D U . . .
H63 H 0.129844 0.296482 -0.067359 0.097 Uiso 1 1 calc R U . . .
C64 C 0.0616(3) 0.2942(2) -0.0274(3) 0.0615(15) Uani 1 1 d D U . . .
H64 H 0.065493 0.268875 -0.019869 0.074 Uiso 1 1 calc R U . . .
C65 C -0.0914(3) 0.31317(19) 0.0070(2) 0.0511(15) Uani 1 1 d D U . . .
C66 C -0.1209(3) 0.3222(3) 0.0455(3) 0.092(3) Uani 1 1 d D U . . .
H66 H -0.096505 0.321184 0.083844 0.111 Uiso 1 1 calc R U . . .
C67 C -0.1863(4) 0.3329(4) 0.0290(4) 0.113(3) Uani 1 1 d D U . . .
H67 H -0.206923 0.338087 0.056035 0.136 Uiso 1 1 calc R U . . .
C68 C -0.2209(3) 0.3360(3) -0.0264(3) 0.087(2) Uani 1 1 d D U . . .
H68 H -0.265177 0.343900 -0.037741 0.104 Uiso 1 1 calc R U . . .
C69 C -0.1916(3) 0.3278(2) -0.0648(3) 0.0647(18) Uani 1 1 d D U . . .
H69 H -0.215256 0.330099 -0.103185 0.078 Uiso 1 1 calc R U . . .
C70 C -0.1276(3) 0.3161(2) -0.0480(3) 0.0564(15) Uani 1 1 d D U . . .
H70 H -0.107936 0.309850 -0.075303 0.068 Uiso 1 1 calc R U . . .
O16 O 0.00547(18) 0.28367(13) 0.22493(18) 0.0519(11) Uani 1 1 d . . . . .
O17 O -0.00131(17) 0.34209(12) 0.19905(16) 0.0458(10) Uani 1 1 d . . . . .
C71 C -0.0207(3) 0.31468(18) 0.2180(2) 0.0459(14) Uani 1 1 d . . . . .
C72 C -0.0827(3) 0.32039(19) 0.2352(3) 0.0514(16) Uani 1 1 d . . . . .
O18 O -0.0997(2) 0.35750(14) 0.2292(2) 0.0677(14) Uani 1 1 d . . . . .
H18A H -0.083763 0.367106 0.206467 0.081 Uiso 1 1 calc R U . . .
C73 C -0.1408(3) 0.2981(2) 0.1996(3) 0.0660(17) Uani 1 1 d D U . . .
C74 C -0.2020(3) 0.3089(3) 0.1959(4) 0.098(3) Uani 1 1 d D U . . .
H74 H -0.207306 0.330038 0.215394 0.117 Uiso 1 1 calc R U . . .
C75 C -0.2567(4) 0.2904(3) 0.1652(4) 0.105(3) Uani 1 1 d D U . . .
H75 H -0.298542 0.298361 0.165590 0.126 Uiso 1 1 calc R U . . .
C76 C -0.2531(4) 0.2628(4) 0.1360(6) 0.137(4) Uani 1 1 d D U . . .
H76 H -0.291188 0.249477 0.116335 0.164 Uiso 1 1 calc R U . . .
C77 C -0.1957(5) 0.2535(5) 0.1342(8) 0.191(5) Uani 1 1 d D U . . .
H77 H -0.192709 0.233953 0.110783 0.229 Uiso 1 1 calc R U . . .
C78 C -0.1388(4) 0.2709(4) 0.1647(6) 0.157(5) Uani 1 1 d D U . . .
H78 H -0.098010 0.263620 0.161138 0.188 Uiso 1 1 calc R U . . .
C79 C -0.0641(3) 0.3106(2) 0.2972(3) 0.0616(15) Uani 1 1 d D U . . .
C80 C -0.0467(4) 0.3378(3) 0.3353(3) 0.083(2) Uani 1 1 d D U . . .
H80 H -0.046023 0.362169 0.323379 0.100 Uiso 1 1 calc R U . . .
C81 C -0.0296(5) 0.3299(3) 0.3921(4) 0.108(3) Uani 1 1 d D U . . .
H81 H -0.020607 0.349026 0.418536 0.129 Uiso 1 1 calc R U . . .
C82 C -0.0261(5) 0.2953(3) 0.4089(4) 0.101(3) Uani 1 1 d D U . . .
H82 H -0.011769 0.290124 0.447474 0.122 Uiso 1 1 calc R U . . .
C83 C -0.0421(4) 0.2676(3) 0.3727(4) 0.086(2) Uani 1 1 d D U . . .
H83 H -0.040430 0.243280 0.385480 0.103 Uiso 1 1 calc R U . . .
C84 C -0.0619(3) 0.2753(2) 0.3144(3) 0.0734(17) Uani 1 1 d D U . . .
H84 H -0.073349 0.256099 0.288123 0.088 Uiso 1 1 calc R U . . .
O19 O 0.02199(19) 0.40021(12) 0.14693(17) 0.0494(10) Uani 1 1 d . . . . .
O20 O 0.0964(2) 0.44507(12) 0.17702(18) 0.0538(11) Uani 1 1 d . . . . .
C85 C 0.0395(3) 0.4324(2) 0.1521(3) 0.0517(15) Uani 1 1 d . . . . .
C86 C -0.0130(3) 0.4616(2) 0.1246(3) 0.0624(18) Uani 1 1 d . . . . .
O21 O 0.0175(3) 0.49507(13) 0.1243(2) 0.0685(13) Uani 1 1 d . . . . .
H21A H 0.054031 0.495330 0.149461 0.082 Uiso 1 1 calc R U . . .
C87 C -0.0445(3) 0.4499(2) 0.0642(4) 0.0736(18) Uani 1 1 d D U . . .
C88 C -0.0140(5) 0.4587(3) 0.0253(4) 0.092(2) Uani 1 1 d D U . . .
H88 H 0.026429 0.471517 0.036851 0.111 Uiso 1 1 calc R U . . .
C89 C -0.0412(7) 0.4493(3) -0.0299(4) 0.121(3) Uani 1 1 d D U . . .
H89 H -0.021164 0.456308 -0.056585 0.146 Uiso 1 1 calc R U . . .
C90 C -0.0994(6) 0.4291(3) -0.0451(5) 0.134(4) Uani 1 1 d D U . . .
H90 H -0.118791 0.421941 -0.082673 0.161 Uiso 1 1 calc R U . . .
C91 C -0.1296(6) 0.4191(3) -0.0057(6) 0.135(4) Uani 1 1 d D U . . .
H91 H -0.168730 0.405171 -0.016446 0.162 Uiso 1 1 calc R U . . .
C92 C -0.1020(4) 0.4298(3) 0.0481(5) 0.105(3) Uani 1 1 d D U . . .
H92 H -0.122366 0.423298 0.074829 0.126 Uiso 1 1 calc R U . . .
C93 C -0.0609(5) 0.4655(3) 0.1554(5) 0.111(3) Uani 1 1 d D U . . .
C94 C -0.0621(7) 0.4440(4) 0.1992(7) 0.163(4) Uani 1 1 d D U . . .
H94 H -0.030042 0.425426 0.211183 0.195 Uiso 1 1 calc R U . . .
C95 C -0.1092(9) 0.4481(4) 0.2276(8) 0.194(5) Uani 1 1 d D U . . .
H95 H -0.110920 0.431929 0.256191 0.233 Uiso 1 1 calc R U . . .
C96 C -0.1514(8) 0.4764(4) 0.2117(8) 0.181(5) Uani 1 1 d D U . . .
H96 H -0.185391 0.479229 0.227741 0.217 Uiso 1 1 calc R U . . .
C97 C -0.1462(6) 0.5003(4) 0.1743(6) 0.148(4) Uani 1 1 d D U . . .
H97 H -0.174921 0.520562 0.165029 0.177 Uiso 1 1 calc R U . . .
C98 C -0.0986(5) 0.4956(3) 0.1489(5) 0.117(3) Uani 1 1 d D U . . .
H98 H -0.092187 0.514457 0.125702 0.140 Uiso 1 1 calc R U . . .
O22 O 0.22010(19) 0.44747(11) 0.17362(17) 0.0479(10) Uani 1 1 d . . . . .
O23 O 0.3255(2) 0.45196(13) 0.2252(2) 0.0628(12) Uani 1 1 d . . . . .
C99 C 0.2776(3) 0.45899(17) 0.1833(3) 0.0508(15) Uani 1 1 d . . . . .
C100 C 0.2904(3) 0.48451(19) 0.1407(3) 0.0526(15) Uani 1 1 d . . . . .
O24 O 0.3588(2) 0.48257(17) 0.1461(3) 0.0779(16) Uani 1 1 d . . . . .
H24A H 0.381309 0.485781 0.179475 0.093 Uiso 1 1 calc R U . . .
C101 C 0.2520(3) 0.47077(17) 0.0820(3) 0.0506(15) Uani 1 1 d . . . . .
C102 C 0.1900(3) 0.48323(19) 0.0540(3) 0.0570(16) Uani 1 1 d . . . . .
H102 H 0.170333 0.501288 0.070130 0.068 Uiso 1 1 calc R U . . .
C103 C 0.1565(4) 0.4694(2) 0.0022(3) 0.0645(18) Uani 1 1 d . . . . .
H103 H 0.114214 0.478594 -0.017547 0.077 Uiso 1 1 calc R U . . .
C104 C 0.1833(4) 0.4427(2) -0.0209(3) 0.0666(19) Uani 1 1 d . . . . .
H104 H 0.159921 0.433247 -0.056466 0.080 Uiso 1 1 calc R U . . .
C105 C 0.2431(5) 0.4298(2) 0.0071(4) 0.082(3) Uani 1 1 d . . . . .
H105 H 0.261586 0.410949 -0.008560 0.098 Uiso 1 1 calc R U . . .
C106 C 0.2776(4) 0.4436(2) 0.0580(3) 0.069(2) Uani 1 1 d . . . . .
H106 H 0.319939 0.434226 0.077087 0.082 Uiso 1 1 calc R U . . .
C107 C 0.2734(3) 0.52344(19) 0.1519(3) 0.0560(16) Uani 1 1 d . . . . .
C108 C 0.2286(5) 0.5311(2) 0.1779(4) 0.079(2) Uani 1 1 d . . . . .
H108 H 0.204924 0.512016 0.187830 0.095 Uiso 1 1 calc R U . . .
C109 C 0.2175(6) 0.5673(3) 0.1899(5) 0.101(3) Uani 1 1 d . . . . .
H109 H 0.187216 0.572796 0.208930 0.121 Uiso 1 1 calc R U . . .
C110 C 0.2509(6) 0.5945(2) 0.1740(4) 0.095(3) Uani 1 1 d . . . . .
H110 H 0.245194 0.618868 0.183830 0.114 Uiso 1 1 calc R U . . .
C111 C 0.2909(6) 0.5875(3) 0.1453(4) 0.095(3) Uani 1 1 d . . . . .
H111 H 0.310499 0.606791 0.131362 0.114 Uiso 1 1 calc R U . . .
C112 C 0.3035(4) 0.5524(2) 0.1359(4) 0.080(2) Uani 1 1 d . . . . .
H112 H 0.334684 0.547655 0.117445 0.096 Uiso 1 1 calc R U . . .
O25 O 0.1911(2) 0.45271(13) 0.27621(19) 0.0602(12) Uani 1 1 d . . . . .
O26 O 0.2963(3) 0.44944(14) 0.3288(2) 0.0730(15) Uani 1 1 d . . . . .
C113 C 0.2391(4) 0.4612(2) 0.3176(3) 0.0659(19) Uani 1 1 d . . . . .
C114 C 0.2273(5) 0.4884(3) 0.3584(4) 0.097(3) Uani 1 1 d . . . . .
O27 O 0.1600(4) 0.4933(3) 0.3457(4) 0.172(5) Uani 1 1 d . . . . .
H27A H 0.144887 0.502890 0.314222 0.206 Uiso 1 1 calc R U . . .
C115 C 0.2644(8) 0.5246(3) 0.3571(4) 0.132(4) Uani 1 1 d D U . . .
C116 C 0.2469(11) 0.5519(3) 0.3822(7) 0.201(5) Uani 1 1 d D U . . .
H116 H 0.216567 0.548686 0.401910 0.241 Uiso 1 1 calc R U . . .
C117 C 0.2741(13) 0.5859(4) 0.3792(9) 0.233(6) Uani 1 1 d D U . . .
H117 H 0.255248 0.606573 0.390415 0.280 Uiso 1 1 calc R U . . .
C118 C 0.3278(11) 0.5910(4) 0.3604(8) 0.203(6) Uani 1 1 d D U . . .
H118 H 0.355245 0.611775 0.369018 0.244 Uiso 1 1 calc R U . . .
C119 C 0.3365(9) 0.5639(3) 0.3293(7) 0.166(4) Uani 1 1 d D U . . .
H119 H 0.364619 0.566649 0.307479 0.199 Uiso 1 1 calc R U . . .
C120 C 0.3036(7) 0.5310(3) 0.3291(6) 0.135(4) Uani 1 1 d D U . . .
H120 H 0.310778 0.511983 0.306552 0.162 Uiso 1 1 calc R U . . .
C121 C 0.2533(5) 0.4699(3) 0.4165(4) 0.088(2) Uani 1 1 d D U . . .
C122 C 0.2129(6) 0.4480(3) 0.4331(4) 0.112(3) Uani 1 1 d D U . . .
H122 H 0.168550 0.445264 0.410422 0.134 Uiso 1 1 calc R U . . .
C123 C 0.2360(7) 0.4294(4) 0.4835(5) 0.136(4) Uani 1 1 d D U . . .
H123 H 0.206331 0.415620 0.496266 0.163 Uiso 1 1 calc R U . . .
C124 C 0.3019(6) 0.4307(4) 0.5153(5) 0.127(3) Uani 1 1 d D U . . .
H124 H 0.318121 0.416251 0.547767 0.152 Uiso 1 1 calc R U . . .
C125 C 0.3436(6) 0.4535(3) 0.4987(4) 0.114(3) Uani 1 1 d D U . . .
H125 H 0.388124 0.456394 0.520902 0.137 Uiso 1 1 calc R U . . .
C126 C 0.3184(5) 0.4720(3) 0.4489(4) 0.097(2) Uani 1 1 d D U . . .
H126 H 0.347168 0.486672 0.436530 0.117 Uiso 1 1 calc R U . . .
O28 O 0.4208(3) 0.44816(15) 0.3247(3) 0.095(2) Uani 1 1 d D U . . .
O29 O 0.4987(2) 0.40559(14) 0.3529(2) 0.0670(12) Uani 1 1 d D U . . .
C127 C 0.4789(4) 0.4376(2) 0.3448(4) 0.100(3) Uani 1 1 d D U . . .
C128 C 0.5264(4) 0.4687(3) 0.3677(5) 0.139(3) Uani 1 1 d D U . . .
O30 O 0.4964(11) 0.4931(6) 0.3987(10) 0.212(6) Uani 0.5 1 d D U P B 1
H30 H 0.461362 0.501616 0.377097 0.254 Uiso 0.5 1 calc R U P B 1
C129 C 0.5959(7) 0.4575(5) 0.3970(9) 0.163(5) Uani 0.5 1 d D U P B 1
C130 C 0.6490(8) 0.4752(6) 0.3891(10) 0.180(6) Uani 0.5 1 d D U P B 1
H130 H 0.644530 0.487447 0.355294 0.216 Uiso 0.5 1 calc R U P B 1
C131 C 0.7093(9) 0.4747(6) 0.4316(11) 0.179(7) Uani 0.5 1 d D U P B 1
H131 H 0.745748 0.486861 0.426345 0.215 Uiso 0.5 1 calc R U P B 1
C132 C 0.7165(10) 0.4575(6) 0.4796(11) 0.175(7) Uani 0.5 1 d D U P B 1
H132 H 0.757800 0.457378 0.507988 0.210 Uiso 0.5 1 calc R U P B 1
C133 C 0.6641(10) 0.4401(6) 0.4876(9) 0.165(7) Uani 0.5 1 d D U P B 1
H133 H 0.669277 0.427970 0.521721 0.198 Uiso 0.5 1 calc R U P B 1
C134 C 0.6045(9) 0.4399(5) 0.4470(9) 0.163(6) Uani 0.5 1 d D U P B 1
H134 H 0.568648 0.427621 0.453137 0.196 Uiso 0.5 1 calc R U P B 1
C135 C 0.5187(8) 0.4991(4) 0.3270(8) 0.161(5) Uani 0.5 1 d D U P B 1
C136 C 0.4693(10) 0.5119(6) 0.2842(8) 0.185(6) Uani 0.5 1 d D U P B 1
H136 H 0.432816 0.496278 0.269344 0.222 Uiso 0.5 1 calc R U P B 1
C137 C 0.4663(10) 0.5461(6) 0.2590(9) 0.184(7) Uani 0.5 1 d D U P B 1
H137 H 0.429744 0.553542 0.228665 0.221 Uiso 0.5 1 calc R U P B 1
C138 C 0.5190(10) 0.5677(6) 0.2810(10) 0.161(7) Uani 0.5 1 d D U P B 1
H138 H 0.520163 0.591190 0.265805 0.194 Uiso 0.5 1 calc R U P B 1
C139 C 0.5705(10) 0.5561(5) 0.3247(10) 0.176(8) Uani 0.5 1 d D U P B 1
H139 H 0.606637 0.572026 0.339489 0.212 Uiso 0.5 1 calc R U P B 1
C140 C 0.5724(9) 0.5216(5) 0.3490(9) 0.155(6) Uani 0.5 1 d D U P B 1
H140 H 0.608984 0.513969 0.379193 0.186 Uiso 0.5 1 calc R U P B 1
O30X O 0.5935(6) 0.4526(5) 0.3760(8) 0.151(4) Uani 0.5 1 d D U P B -2
H30X H 0.589737 0.433651 0.356899 0.181 Uiso 0.5 1 calc R U P B -2
C29X C 0.5247(9) 0.4790(5) 0.4254(6) 0.157(5) Uani 0.5 1 d D U P B -2
C30X C 0.4820(9) 0.5068(5) 0.4300(10) 0.175(7) Uani 0.5 1 d D U P B -2
H30A H 0.461902 0.521561 0.398500 0.210 Uiso 0.5 1 calc R U P B -2
C31X C 0.4680(12) 0.5136(7) 0.4787(11) 0.182(8) Uani 0.5 1 d D U P B -2
H31X H 0.438962 0.532580 0.480683 0.219 Uiso 0.5 1 calc R U P B -2
C32X C 0.4971(13) 0.4924(8) 0.5232(11) 0.186(8) Uani 0.5 1 d D U P B -2
H32X H 0.487877 0.496838 0.556768 0.223 Uiso 0.5 1 calc R U P B -2
C33X C 0.5394(12) 0.4647(6) 0.5220(9) 0.178(7) Uani 0.5 1 d D U P B -2
H33X H 0.559090 0.450233 0.553885 0.214 Uiso 0.5 1 calc R U P B -2
C34X C 0.5525(10) 0.4583(5) 0.4724(8) 0.166(6) Uani 0.5 1 d D U P B -2
H34X H 0.581482 0.439174 0.471020 0.199 Uiso 0.5 1 calc R U P B -2
C35X C 0.5313(9) 0.4863(5) 0.3164(7) 0.163(4) Uani 0.5 1 d D U P B -2
C36X C 0.5060(9) 0.5058(6) 0.2701(9) 0.181(5) Uani 0.5 1 d D U P B -2
H36X H 0.485504 0.527858 0.274514 0.218 Uiso 0.5 1 calc R U P B -2
C37X C 0.5056(10) 0.4982(8) 0.2157(10) 0.204(7) Uani 0.5 1 d D U P B -2
H37X H 0.485922 0.514445 0.186081 0.245 Uiso 0.5 1 calc R U P B -2
C38X C 0.5345(12) 0.4664(8) 0.2067(11) 0.200(7) Uani 0.5 1 d D U P B -2
H38X H 0.535045 0.460058 0.170648 0.240 Uiso 0.5 1 calc R U P B -2
C39X C 0.5623(11) 0.4443(7) 0.2513(12) 0.195(7) Uani 0.5 1 d D U P B -2
H39X H 0.582838 0.422293 0.246608 0.234 Uiso 0.5 1 calc R U P B -2
C40X C 0.5603(10) 0.4542(6) 0.3028(10) 0.169(5) Uani 0.5 1 d D U P B -2
H40X H 0.580249 0.437967 0.332494 0.203 Uiso 0.5 1 calc R U P B -2
O31 O 0.4899(2) 0.34207(13) 0.40873(17) 0.0512(10) Uani 1 1 d . . . . .
O32 O 0.50622(18) 0.28303(12) 0.39906(16) 0.0452(9) Uani 1 1 d . . . . .
C142 C 0.5124(3) 0.31160(18) 0.4265(2) 0.0448(14) Uani 1 1 d . . . . .
O33 O 0.5606(4) 0.27159(17) 0.5030(2) 0.0937(18) Uani 1 1 d . U . . .
H33A H 0.549119 0.258973 0.473996 0.112 Uiso 1 1 calc R U . . .
C143 C 0.5530(3) 0.3087(2) 0.4888(3) 0.0608(15) Uani 1 1 d . U . . .
C144 C 0.6198(3) 0.3249(2) 0.4984(3) 0.0763(17) Uani 1 1 d D U . . .
C145 C 0.6346(4) 0.3489(4) 0.4634(4) 0.116(3) Uani 1 1 d D U . . .
H145 H 0.600814 0.357640 0.431946 0.140 Uiso 1 1 calc R U . . .
C146 C 0.6995(5) 0.3609(5) 0.4736(6) 0.156(4) Uani 1 1 d D U . . .
H146 H 0.709647 0.376106 0.447299 0.188 Uiso 1 1 calc R U . . .
C147 C 0.7456(6) 0.3514(5) 0.5186(6) 0.162(4) Uani 1 1 d D U . . .
H147 H 0.789030 0.359914 0.524675 0.194 Uiso 1 1 calc R U . . .
C148 C 0.7337(6) 0.3307(5) 0.5549(7) 0.174(5) Uani 1 1 d D U . . .
H148 H 0.767181 0.325481 0.588779 0.209 Uiso 1 1 calc R U . . .
C149 C 0.6703(5) 0.3159(3) 0.5442(5) 0.141(4) Uani 1 1 d D U . . .
H149 H 0.662814 0.299107 0.569899 0.169 Uiso 1 1 calc R U . . .
C150 C 0.5170(3) 0.3275(3) 0.5234(3) 0.069(2) Uani 1 1 d . . . . .
C151 C 0.5231(4) 0.3646(3) 0.5333(3) 0.079(3) Uani 1 1 d . . . . .
H151 H 0.551484 0.378506 0.519254 0.095 Uiso 1 1 calc R U . . .
C152 C 0.4878(5) 0.3816(4) 0.5637(4) 0.118(4) Uani 1 1 d . . . . .
H152 H 0.490618 0.407065 0.569872 0.142 Uiso 1 1 calc R U . . .
C153 C 0.4474(6) 0.3594(6) 0.5853(4) 0.148(8) Uani 1 1 d . . . . .
H153 H 0.423283 0.370189 0.606689 0.177 Uiso 1 1 calc R U . . .
C154 C 0.4429(6) 0.3239(5) 0.5759(5) 0.132(6) Uani 1 1 d . . . . .
H154 H 0.415687 0.309677 0.590810 0.158 Uiso 1 1 calc R U . . .
C155 C 0.4771(4) 0.3070(4) 0.5449(4) 0.103(4) Uani 1 1 d . . . . .
H155 H 0.473095 0.281550 0.538557 0.123 Uiso 1 1 calc R U . . .
O34 O 0.52274(18) 0.34550(12) 0.30812(17) 0.0497(10) Uani 1 1 d . . . . .
O35 O 0.51911(18) 0.28617(12) 0.29019(16) 0.0468(10) Uani 1 1 d . . . . .
C156 C 0.5447(3) 0.31685(18) 0.2940(2) 0.0435(13) Uani 1 1 d . . . . .
C157 C 0.6076(3) 0.32108(18) 0.2784(3) 0.0482(14) Uani 1 1 d . . . . .
O36 O 0.6262(2) 0.35823(14) 0.2824(2) 0.0648(13) Uani 1 1 d . . . . .
H36A H 0.602000 0.370118 0.296255 0.078 Uiso 1 1 calc R U . . .
C158 C 0.6647(3) 0.2996(2) 0.3184(3) 0.0513(15) Uani 1 1 d . . . . .
C159 C 0.7228(4) 0.2987(3) 0.3070(4) 0.101(4) Uani 1 1 d . . . . .
H159 H 0.724740 0.308831 0.273290 0.122 Uiso 1 1 calc R U . . .
C160 C 0.7787(4) 0.2833(3) 0.3436(4) 0.106(4) Uani 1 1 d . . . . .
H160 H 0.818411 0.283250 0.334905 0.127 Uiso 1 1 calc R U . . .
C161 C 0.7767(3) 0.2684(2) 0.3917(3) 0.071(2) Uani 1 1 d . . . . .
H161 H 0.814889 0.258122 0.417227 0.085 Uiso 1 1 calc R U . . .
C162 C 0.7190(3) 0.2685(2) 0.4028(3) 0.071(2) Uani 1 1 d . . . . .
H162 H 0.717121 0.257950 0.436309 0.085 Uiso 1 1 calc R U . . .
C163 C 0.6626(3) 0.2839(2) 0.3660(3) 0.0611(18) Uani 1 1 d . . . . .
H163 H 0.622627 0.283396 0.374347 0.073 Uiso 1 1 calc R U . . .
C164 C 0.5912(3) 0.30825(19) 0.2179(2) 0.0481(15) Uani 1 1 d . . . . .
C165 C 0.5878(3) 0.2720(2) 0.2049(3) 0.0493(15) Uani 1 1 d . . . . .
H165 H 0.596172 0.254422 0.233622 0.059 Uiso 1 1 calc R U . . .
C166 C 0.5725(3) 0.2610(2) 0.1506(3) 0.0575(17) Uani 1 1 d . . . . .
H166 H 0.571164 0.235878 0.142080 0.069 Uiso 1 1 calc R U . . .
C167 C 0.5591(3) 0.2865(3) 0.1083(3) 0.068(2) Uani 1 1 d . . . . .
H167 H 0.548158 0.278978 0.070693 0.082 Uiso 1 1 calc R U . . .
C168 C 0.5618(3) 0.3233(3) 0.1216(3) 0.069(2) Uani 1 1 d . . . . .
H168 H 0.552522 0.340933 0.092830 0.083 Uiso 1 1 calc R U . . .
C169 C 0.5778(3) 0.3344(2) 0.1764(3) 0.0572(17) Uani 1 1 d . . . . .
H169 H 0.579613 0.359471 0.185378 0.069 Uiso 1 1 calc R U . . .
O37 O 0.38560(18) 0.24257(11) 0.34637(15) 0.0448(9) Uani 1 1 d . U . . .
C170 C 0.3793(3) 0.2408(2) 0.4008(3) 0.0560(15) Uani 1 1 d . U . . .
H17A H 0.411390 0.257311 0.426137 0.067 Uiso 1 1 calc R U . . .
H17B H 0.388422 0.215768 0.415477 0.067 Uiso 1 1 calc R U . . .
C171 C 0.3092(4) 0.2519(3) 0.3975(3) 0.082(2) Uani 1 1 d . U . . .
H17C H 0.299750 0.276189 0.381275 0.123 Uiso 1 1 calc R U . C 2
H17D H 0.305330 0.251987 0.434822 0.123 Uiso 1 1 calc R U . C 2
H17E H 0.277848 0.234487 0.374212 0.123 Uiso 1 1 calc R U . C 2
O38 O 0.39354(17) 0.24350(11) 0.25020(16) 0.0424(9) Uani 1 1 d . U . . .
C172 C 0.4155(3) 0.23672(19) 0.2028(2) 0.0510(14) Uani 1 1 d . U . . .
H17F H 0.392005 0.215437 0.182028 0.061 Uiso 1 1 calc R U . . .
H17G H 0.462968 0.231046 0.215880 0.061 Uiso 1 1 calc R U . . .
C173 C 0.4034(4) 0.2690(2) 0.1651(3) 0.069(2) Uani 1 1 d . U . . .
H17H H 0.356994 0.275710 0.154250 0.104 Uiso 1 1 calc R U . . .
H17I H 0.415164 0.263091 0.131950 0.104 Uiso 1 1 calc R U . . .
H17J H 0.430230 0.289454 0.184530 0.104 Uiso 1 1 calc R U . . .
O39 O 0.14003(17) 0.23806(11) 0.17058(15) 0.0432(9) Uani 1 1 d . U . . .
C174 C 0.1496(3) 0.2371(2) 0.1173(3) 0.0583(17) Uani 1 1 d . U . . .
H17K H 0.115816 0.252213 0.090774 0.070 Uiso 1 1 calc R U . . .
H17L H 0.144468 0.211843 0.103148 0.070 Uiso 1 1 calc R U . . .
C175 C 0.2167(5) 0.2509(3) 0.1210(4) 0.102(3) Uani 1 1 d . U . . .
H17M H 0.225594 0.273474 0.142537 0.153 Uiso 1 1 calc R U . . .
H17N H 0.218584 0.255583 0.083602 0.153 Uiso 1 1 calc R U . . .
H17O H 0.249717 0.232696 0.139287 0.153 Uiso 1 1 calc R U . . .
O40 O 0.13251(17) 0.24209(12) 0.26681(16) 0.0462(9) Uani 1 1 d . U . . .
C176 C 0.1138(3) 0.2379(2) 0.3159(3) 0.0587(16) Uani 1 1 d . U . . .
H17P H 0.139470 0.217838 0.338531 0.070 Uiso 1 1 calc R U . . .
H17Q H 0.066881 0.231127 0.304922 0.070 Uiso 1 1 calc R U . . .
C177 C 0.1241(5) 0.2705(3) 0.3490(4) 0.085(2) Uani 1 1 d . U . . .
H17R H 0.171120 0.275917 0.363068 0.127 Uiso 1 1 calc R U . . .
H17S H 0.107484 0.266881 0.380222 0.127 Uiso 1 1 calc R U . . .
H17T H 0.100878 0.290733 0.326136 0.127 Uiso 1 1 calc R U . . .
O41 O 0.14893(18) 0.37870(11) 0.15594(15) 0.0431(9) Uani 1 1 d . U . . .
C178 C 0.1513(3) 0.38232(18) 0.0995(2) 0.0477(13) Uani 1 1 d . U . . .
H17U H 0.106117 0.383893 0.073389 0.057 Uiso 1 1 calc R U . . .
H17V H 0.174323 0.405119 0.096505 0.057 Uiso 1 1 calc R U . . .
C179 C 0.1847(4) 0.3520(2) 0.0839(3) 0.072(2) Uani 1 1 d . U . . .
H17W H 0.230605 0.351551 0.107758 0.108 Uiso 1 1 calc R U . . .
H17X H 0.182880 0.354641 0.045149 0.108 Uiso 1 1 calc R U . . .
H17Y H 0.163307 0.329262 0.088433 0.108 Uiso 1 1 calc R U . . .
O42 O 0.1237(2) 0.38292(12) 0.24491(17) 0.0508(10) Uani 1 1 d . U . . .
C180 C 0.1132(6) 0.3839(3) 0.2975(4) 0.101(3) Uani 1 1 d . U . . .
H18B H 0.103214 0.409554 0.303418 0.121 Uiso 0.590(19) 1 calc R U P D 1
H18C H 0.072398 0.370119 0.292862 0.121 Uiso 0.590(19) 1 calc R U P D 1
H18D H 0.101833 0.358525 0.303106 0.121 Uiso 0.410(19) 1 calc R U P D 2
H18E H 0.157809 0.387621 0.323923 0.121 Uiso 0.410(19) 1 calc R U P D 2
C181 C 0.1537(15) 0.3733(7) 0.3429(7) 0.152(8) Uani 0.590(19) 1 d . U P D 1
H81A H 0.186847 0.357811 0.335372 0.229 Uiso 0.590(19) 1 calc R U P D 1
H81B H 0.130467 0.359507 0.363785 0.229 Uiso 0.590(19) 1 calc R U P D 1
H81C H 0.175063 0.394405 0.364732 0.229 Uiso 0.590(19) 1 calc R U P D 1
C81X C 0.0790(14) 0.4014(10) 0.3175(11) 0.132(8) Uani 0.410(19) 1 d . U P D 2
H81D H 0.032844 0.397798 0.295681 0.197 Uiso 0.410(19) 1 calc R U P D 2
H81E H 0.090007 0.427230 0.317292 0.197 Uiso 0.410(19) 1 calc R U P D 2
H81F H 0.086249 0.393474 0.355748 0.197 Uiso 0.410(19) 1 calc R U P D 2
O43 O 0.3728(2) 0.38205(13) 0.35130(17) 0.0541(10) Uani 1 1 d . U . . .
C182 C 0.3692(3) 0.3861(2) 0.4069(3) 0.0617(17) Uani 1 1 d . U . . .
H18G H 0.343075 0.407981 0.408280 0.074 Uiso 1 1 calc R U . . .
H18H H 0.413902 0.389760 0.433066 0.074 Uiso 1 1 calc R U . . .
C183 C 0.3391(5) 0.3541(3) 0.4250(4) 0.102(3) Uani 1 1 d . U . . .
H18I H 0.293419 0.351626 0.401240 0.153 Uiso 1 1 calc R U . . .
H18J H 0.340540 0.357397 0.463556 0.153 Uiso 1 1 calc R U . . .
H18K H 0.363470 0.332139 0.422001 0.153 Uiso 1 1 calc R U . . .
O44 O 0.3944(2) 0.38407(12) 0.26022(17) 0.0521(10) Uani 1 1 d . U . . .
C184 C 0.3778(10) 0.3737(5) 0.2042(6) 0.081(4) Uani 0.536(17) 1 d . U P E 1
H18F H 0.375248 0.346931 0.201514 0.097 Uiso 0.536(17) 1 calc R U P E 1
H18L H 0.334134 0.383651 0.183476 0.097 Uiso 0.536(17) 1 calc R U P E 1
C185 C 0.4228(11) 0.3860(7) 0.1808(8) 0.115(6) Uani 0.536(17) 1 d . U P E 1
H18M H 0.402276 0.403952 0.152106 0.172 Uiso 0.536(17) 1 calc R U P E 1
H18N H 0.438916 0.365573 0.164095 0.172 Uiso 0.536(17) 1 calc R U P E 1
H18O H 0.459605 0.397245 0.209407 0.172 Uiso 0.536(17) 1 calc R U P E 1
C84X C 0.4163(9) 0.3867(6) 0.2117(7) 0.063(4) Uani 0.464(17) 1 d . U P E 2
H84A H 0.426559 0.412216 0.205465 0.075 Uiso 0.464(17) 1 calc R U P E 2
H84B H 0.456128 0.371847 0.216995 0.075 Uiso 0.464(17) 1 calc R U P E 2
C85X C 0.3631(13) 0.3734(7) 0.1646(8) 0.108(7) Uani 0.464(17) 1 d . U P E 2
H85A H 0.328920 0.362878 0.177761 0.163 Uiso 0.464(17) 1 calc R U P E 2
H85B H 0.379827 0.354772 0.145138 0.163 Uiso 0.464(17) 1 calc R U P E 2
H85C H 0.344709 0.393529 0.139296 0.163 Uiso 0.464(17) 1 calc R U P E 2
Na1 Na 0.2607(3) 0.31160(18) 0.2609(6) 0.152(6) Uani 0.594(16) 1 d . U . F 1
Na1X Na 0.2543(8) 0.3142(5) 0.3167(13) 0.077(3) Uani 0.150(9) 1 d . U . F 2
N1 N 0.0963(7) 0.0935(4) 0.3040(6) 0.130(6) Uani 0.649(10) 1 d D U P G 1
C186 C 0.0377(8) 0.0877(7) 0.3018(8) 0.159(8) Uani 0.649(10) 1 d D U P G 1
C187 C -0.0280(8) 0.0787(7) 0.3092(10) 0.173(10) Uani 0.649(10) 1 d D U P G 1
H18P H -0.048060 0.058187 0.285184 0.260 Uiso 0.649(10) 1 calc R U P G 1
H18Q H -0.056943 0.099854 0.299072 0.260 Uiso 0.649(10) 1 calc R U P G 1
H18R H -0.021345 0.072223 0.347940 0.260 Uiso 0.649(10) 1 calc R U P G 1
N1X N -0.0823(13) 0.0308(8) 0.2584(8) 0.124(10) Uani 0.351(10) 1 d D U P G 2
C86X C -0.0405(18) 0.0182(14) 0.2347(16) 0.174(14) Uani 0.351(10) 1 d D U P G 2
C87X C -0.0069(16) 0.0146(16) 0.1889(16) 0.212(17) Uani 0.351(10) 1 d D U P G 2
H87A H 0.028233 -0.003449 0.200351 0.317 Uiso 0.351(10) 1 calc R U P G 2
H87B H -0.039409 0.006934 0.154017 0.317 Uiso 0.351(10) 1 calc R U P G 2
H87C H 0.011519 0.038129 0.183511 0.317 Uiso 0.351(10) 1 calc R U P G 2
N2 N 0.748(3) 0.415(2) 0.109(3) 0.28(3) Uani 0.25 1 d D U P H 1
C188 C 0.708(3) 0.4118(18) 0.139(3) 0.29(3) Uani 0.25 1 d D U P H 1
C189 C 0.697(3) 0.403(2) 0.195(3) 0.28(3) Uani 0.25 1 d D U P H 1
H18S H 0.650636 0.406013 0.190898 0.423 Uiso 0.25 1 calc R U P H 1
H18T H 0.710489 0.377968 0.205442 0.423 Uiso 0.25 1 calc R U P H 1
H18U H 0.723365 0.419636 0.223385 0.423 Uiso 0.25 1 calc R U P H 1
N2X N 0.7666(15) 0.4676(9) 0.4732(15) 0.203(10) Uani 0.5 1 d D U P I 2
C88X C 0.8282(17) 0.4624(12) 0.5052(19) 0.218(13) Uani 0.5 1 d D U P I 2
C89X C 0.9021(16) 0.4703(11) 0.523(2) 0.238(16) Uani 0.5 1 d D U P I 2
H89A H 0.924760 0.454728 0.554951 0.357 Uiso 0.5 1 calc R U P I 2
H89B H 0.918812 0.465484 0.492590 0.357 Uiso 0.5 1 calc R U P I 2
H89C H 0.909819 0.495847 0.534557 0.357 Uiso 0.5 1 calc R U P I 2
N3 N 0.4093(10) -0.0242(6) 0.5264(12) 0.286(10) Uani 1 1 d D U . . .
C190 C 0.3464(11) -0.0292(6) 0.5016(12) 0.234(9) Uani 1 1 d D U . . .
C191 C 0.2726(8) -0.0360(5) 0.4751(9) 0.194(7) Uani 1 1 d D U . . .
H19A H 0.263899 -0.045227 0.437305 0.291 Uiso 1 1 calc R U . . .
H19B H 0.248688 -0.013172 0.473852 0.291 Uiso 1 1 calc R U . . .
H19C H 0.258020 -0.053836 0.497186 0.291 Uiso 1 1 calc R U . . .
N4 N -0.1755(17) 0.4160(15) 0.3455(17) 0.342(18) Uani 0.609(19) 1 d D U P J 1
C192 C -0.223(2) 0.4339(17) 0.308(2) 0.407(19) Uani 0.609(19) 1 d D U P J 1
C193 C -0.291(2) 0.4422(18) 0.264(2) 0.46(3) Uani 0.609(19) 1 d D U P J 1
H19D H -0.291485 0.467357 0.250812 0.688 Uiso 0.609(19) 1 calc R U P J 1
H19E H -0.297880 0.425695 0.232033 0.688 Uiso 0.609(19) 1 calc R U P J 1
H19F H -0.326057 0.438828 0.279951 0.688 Uiso 0.609(19) 1 calc R U P J 1
N4X N -0.277(3) 0.425(2) 0.372(3) 0.41(2) Uani 0.391(19) 1 d D U P J 2
C92X C -0.223(3) 0.410(2) 0.370(3) 0.387(19) Uani 0.391(19) 1 d D U P J 2
C93X C -0.184(3) 0.380(2) 0.351(3) 0.37(2) Uani 0.391(19) 1 d D U P J 2
H93A H -0.137358 0.385217 0.365677 0.549 Uiso 0.391(19) 1 calc R U P J 2
H93B H -0.193035 0.356327 0.365191 0.549 Uiso 0.391(19) 1 calc R U P J 2
H93C H -0.198030 0.379093 0.310423 0.549 Uiso 0.391(19) 1 calc R U P J 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O45 V1 O37 96.06(17) . . ?
O45 V1 O38 96.25(17) . . ?
O37 V1 O38 78.97(16) . . ?
O45 V1 O35 90.80(18) . . ?
O37 V1 O35 172.06(18) . . ?
O38 V1 O35 96.36(15) . . ?
O45 V1 O1 172.29(17) . . ?
O37 V1 O1 91.16(17) . . ?
O38 V1 O1 87.76(17) . . ?
O35 V1 O1 82.19(17) . . ?
O45 V1 O32 91.13(17) . . ?
O37 V1 O32 94.35(16) . . ?
O38 V1 O32 170.50(17) . . ?
O35 V1 O32 89.49(16) . . ?
O1 V1 O32 85.62(17) . . ?
O45 V1 V2 107.19(13) . . ?
O37 V1 V2 40.77(12) . . ?
O38 V1 V2 39.97(11) . . ?
O35 V1 V2 132.94(13) . . ?
O1 V1 V2 80.09(12) . . ?
O32 V1 V2 131.71(12) . . ?
O45 V1 V8 26.10(12) . . ?
O37 V1 V8 113.16(13) . . ?
O38 V1 V8 117.81(12) . . ?
O35 V1 V8 74.66(13) . . ?
O1 V1 V8 146.82(12) . . ?
O32 V1 V8 70.95(12) . . ?
V2 V1 V8 133.06(4) . . ?
O46 V2 O38 99.74(17) . . ?
O46 V2 O37 97.18(18) . . ?
O38 V2 O37 79.02(16) . . ?
O46 V2 O4 91.35(16) . . ?
O38 V2 O4 166.92(16) . . ?
O37 V2 O4 92.82(17) . . ?
O46 V2 O7 92.10(17) . . ?
O38 V2 O7 96.76(16) . . ?
O37 V2 O7 170.32(15) . . ?
O4 V2 O7 89.69(17) . . ?
O46 V2 O2 170.85(19) . . ?
O38 V2 O2 88.08(16) . . ?
O37 V2 O2 88.92(17) . . ?
O4 V2 O2 81.51(15) . . ?
O7 V2 O2 82.20(17) . . ?
O46 V2 V1 110.14(15) . . ?
O38 V2 V1 41.64(12) . . ?
O37 V2 V1 39.15(11) . . ?
O4 V2 V1 127.57(13) . . ?
O7 V2 V1 134.14(11) . . ?
O2 V2 V1 78.87(12) . . ?
O46 V2 V3 26.34(14) . . ?
O38 V2 V3 120.47(12) . . ?
O37 V2 V3 115.25(11) . . ?
O4 V2 V3 72.22(11) . . ?
O7 V2 V3 74.40(10) . . ?
O2 V2 V3 144.53(12) . . ?
V1 V2 V3 136.28(4) . . ?
O46 V3 O40 98.04(18) . . ?
O46 V3 O39 95.72(16) . . ?
O40 V3 O39 79.26(16) . . ?
O46 V3 O8 90.38(17) . . ?
O40 V3 O8 168.33(17) . . ?
O39 V3 O8 91.92(17) . . ?
O46 V3 O10 171.79(18) . . ?
O40 V3 O10 89.30(17) . . ?
O39 V3 O10 89.24(16) . . ?
O8 V3 O10 82.90(16) . . ?
O46 V3 O5 91.96(16) . . ?
O40 V3 O5 98.35(16) . . ?
O39 V3 O5 172.20(15) . . ?
O8 V3 O5 89.38(17) . . ?
O10 V3 O5 83.29(16) . . ?
O46 V3 V4 108.50(14) . . ?
O40 V3 V4 41.62(11) . . ?
O39 V3 V4 39.56(11) . . ?
O8 V3 V4 127.75(12) . . ?
O10 V3 V4 79.45(12) . . ?
O5 V3 V4 135.86(11) . . ?
O46 V3 V2 25.40(13) . . ?
O40 V3 V2 117.90(13) . . ?
O39 V3 V2 113.56(11) . . ?
O8 V3 V2 72.57(11) . . ?
O10 V3 V2 146.48(12) . . ?
O5 V3 V2 74.15(10) . . ?
V4 V3 V2 133.77(4) . . ?
O47 V4 O39 96.26(16) . . ?
O47 V4 O40 96.90(18) . . ?
O39 V4 O40 78.82(15) . . ?
O47 V4 O16 90.46(18) . . ?
O39 V4 O16 172.23(18) . . ?
O40 V4 O16 96.53(16) . . ?
O47 V4 O11 172.55(17) . . ?
O39 V4 O11 90.22(17) . . ?
O40 V4 O11 87.93(17) . . ?
O16 V4 O11 83.35(18) . . ?
O47 V4 O13 90.60(17) . . ?
O39 V4 O13 93.68(16) . . ?
O40 V4 O13 169.89(18) . . ?
O16 V4 O13 90.15(16) . . ?
O11 V4 O13 85.31(17) . . ?
O47 V4 V3 108.06(12) . . ?
O39 V4 V3 40.50(11) . . ?
O40 V4 V3 40.22(12) . . ?
O16 V4 V3 133.25(12) . . ?
O11 V4 V3 79.28(12) . . ?
O13 V4 V3 130.64(13) . . ?
O47 V4 V5 25.91(12) . . ?
O39 V4 V5 112.88(12) . . ?
O40 V4 V5 118.56(13) . . ?
O16 V4 V5 74.79(13) . . ?
O11 V4 V5 146.94(12) . . ?
O13 V4 V5 70.51(12) . . ?
V3 V4 V5 133.63(4) . . ?
O47 V5 O41 100.67(16) . . ?
O47 V5 O42 95.47(18) . . ?
O41 V5 O42 78.91(17) . . ?
O47 V5 O14 91.65(18) . . ?
O41 V5 O14 93.94(16) . . ?
O42 V5 O14 170.72(18) . . ?
O47 V5 O17 90.07(16) . . ?
O41 V5 O17 168.46(18) . . ?
O42 V5 O17 96.04(17) . . ?
O14 V5 O17 89.89(16) . . ?
O47 V5 O19 170.48(17) . . ?
O41 V5 O19 88.35(17) . . ?
O42 V5 O19 89.19(18) . . ?
O14 V5 O19 84.66(17) . . ?
O17 V5 O19 81.17(16) . . ?
O47 V5 V6 109.21(13) . . ?
O41 V5 V6 40.39(12) . . ?
O42 V5 V6 40.13(12) . . ?
O14 V5 V6 131.41(12) . . ?
O17 V5 V6 131.69(13) . . ?
O19 V5 V6 79.64(13) . . ?
O47 V5 V4 26.54(13) . . ?
O41 V5 V4 121.11(12) . . ?
O42 V5 V4 114.31(13) . . ?
O14 V5 V4 74.41(12) . . ?
O17 V5 V4 70.41(12) . . ?
O19 V5 V4 144.31(13) . . ?
V6 V5 V4 135.66(4) . . ?
O48 V6 O42 97.83(19) . . ?
O48 V6 O41 97.43(18) . . ?
O42 V6 O41 79.07(17) . . ?
O48 V6 O22 91.11(18) . . ?
O42 V6 O22 169.43(17) . . ?
O41 V6 O22 94.24(17) . . ?
O48 V6 O25 91.60(19) . . ?
O42 V6 O25 94.82(19) . . ?
O41 V6 O25 169.68(18) . . ?
O22 V6 O25 90.54(19) . . ?
O48 V6 O20 171.5(2) . . ?
O42 V6 O20 89.00(18) . . ?
O41 V6 O20 88.75(17) . . ?
O22 V6 O20 82.64(17) . . ?
O25 V6 O20 82.79(18) . . ?
O48 V6 V5 108.71(15) . . ?
O42 V6 V5 40.55(12) . . ?
O41 V6 V5 40.14(11) . . ?
O22 V6 V5 130.75(13) . . ?
O25 V6 V5 131.64(15) . . ?
O20 V6 V5 79.74(13) . . ?
O48 V6 V7 25.93(15) . . ?
O42 V6 V7 116.45(13) . . ?
O41 V6 V7 117.22(12) . . ?
O22 V6 V7 73.84(11) . . ?
O25 V6 V7 72.91(14) . . ?
O20 V6 V7 145.63(14) . . ?
V5 V6 V7 134.62(5) . . ?
O48 V7 O44 96.61(18) . . ?
O48 V7 O43 97.41(19) . . ?
O44 V7 O43 79.30(18) . . ?
O48 V7 O26 89.6(2) . . ?
O44 V7 O26 171.92(19) . . ?
O43 V7 O26 94.8(2) . . ?
O48 V7 O23 90.90(18) . . ?
O44 V7 O23 93.4(2) . . ?
O43 V7 O23 169.46(19) . . ?
O26 V7 O23 91.7(2) . . ?
O48 V7 O28 171.4(2) . . ?
O44 V7 O28 90.1(2) . . ?
O43 V7 O28 89.0(2) . . ?
O26 V7 O28 84.2(3) . . ?
O23 V7 O28 83.4(2) . . ?
O48 V7 V8 108.64(15) . . ?
O44 V7 V8 41.11(12) . . ?
O43 V7 V8 40.08(13) . . ?
O26 V7 V8 131.70(15) . . ?
O23 V7 V8 130.68(16) . . ?
O28 V7 V8 79.91(16) . . ?
O48 V7 V6 25.32(14) . . ?
O44 V7 V6 114.25(13) . . ?
O43 V7 V6 117.31(14) . . ?
O26 V7 V6 73.31(14) . . ?
O23 V7 V6 72.55(13) . . ?
O28 V7 V6 146.14(16) . . ?
V8 V7 V6 133.91(5) . . ?
O45 V8 O43 100.05(19) . . ?
O45 V8 O44 95.17(18) . . ?
O43 V8 O44 79.53(18) . . ?
O45 V8 O31 92.43(19) . . ?
O43 V8 O31 93.11(17) . . ?
O44 V8 O31 170.23(19) . . ?
O45 V8 O34 90.34(18) . . ?
O43 V8 O34 169.1(2) . . ?
O44 V8 O34 96.45(18) . . ?
O31 V8 O34 89.62(17) . . ?
O45 V8 O29 169.55(19) . . ?
O43 V8 O29 90.3(2) . . ?
O44 V8 O29 87.98(19) . . ?
O31 V8 O29 85.6(2) . . ?
O34 V8 O29 79.38(19) . . ?
O45 V8 V7 109.43(13) . . ?
O43 V8 V7 40.87(13) . . ?
O44 V8 V7 40.55(14) . . ?
O31 V8 V7 130.57(13) . . ?
O34 V8 V7 132.13(13) . . ?
O29 V8 V7 79.33(14) . . ?
O45 V8 V1 26.66(12) . . ?
O43 V8 V1 120.06(15) . . ?
O44 V8 V1 114.50(14) . . ?
O31 V8 V1 74.72(13) . . ?
O34 V8 V1 70.82(13) . . ?
O29 V8 V1 144.03(14) . . ?
V7 V8 V1 136.05(4) . . ?
V8 O45 V1 127.2(2) . . ?
V8 O45 Na1 115.7(2) . . ?
V1 O45 Na1 116.6(2) . . ?
V8 O45 Na1X 107.7(4) . . ?
V1 O45 Na1X 115.9(4) . . ?
V2 O46 V3 128.3(3) . . ?
V2 O46 Na1 115.8(2) . . ?
V3 O46 Na1 115.9(2) . . ?
V2 O46 Na1X 114.5(3) . . ?
V3 O46 Na1X 110.8(3) . . ?
V5 O47 V4 127.6(2) . . ?
V5 O47 Na1 116.0(2) . . ?
V4 O47 Na1 116.4(2) . . ?
V5 O47 Na1X 115.7(4) . . ?
V4 O47 Na1X 112.3(4) . . ?
V6 O48 V7 128.8(3) . . ?
V6 O48 Na1 116.1(2) . . ?
V7 O48 Na1 115.1(2) . . ?
V6 O48 Na1X 116.2(3) . . ?
V7 O48 Na1X 108.9(4) . . ?
C1 O1 V1 127.6(3) . . ?
C1 O2 V2 126.8(4) . . ?
O1 C1 O2 126.6(5) . . ?
O1 C1 C2 116.8(5) . . ?
O2 C1 C2 116.6(5) . . ?
O3 C2 C9 108.4(5) . . ?
O3 C2 C3 106.5(5) . . ?
C9 C2 C3 116.3(5) . . ?
O3 C2 C1 107.7(5) . . ?
C9 C2 C1 109.6(5) . . ?
C3 C2 C1 107.9(5) . . ?
C2 O3 H3 109.5 . . ?
C8 C3 C4 118.6(6) . . ?
C8 C3 C2 121.8(5) . . ?
C4 C3 C2 119.3(5) . . ?
C5 C4 C3 121.4(7) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 119.9(6) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.0(6) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C9 C10 116.5(7) . . ?
C14 C9 C2 122.9(6) . . ?
C10 C9 C2 120.6(6) . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 120.8(8) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.4(8) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.4(8) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
C9 C14 C13 122.8(7) . . ?
C9 C14 H14 118.6 . . ?
C13 C14 H14 118.6 . . ?
C15 O4 V2 137.2(4) . . ?
C15 O5 V3 131.1(3) . . ?
O5 C15 O4 124.8(5) . . ?
O5 C15 C16 119.8(4) . . ?
O4 C15 C16 115.4(4) . . ?
O6 C16 C23 107.2(4) . . ?
O6 C16 C15 109.7(4) . . ?
C23 C16 C15 108.8(5) . . ?
O6 C16 C17 109.7(5) . . ?
C23 C16 C17 112.0(5) . . ?
C15 C16 C17 109.3(4) . . ?
C16 O6 H6A 109.5 . . ?
C18 C17 C22 117.2(7) . . ?
C18 C17 C16 118.2(6) . . ?
C22 C17 C16 124.6(6) . . ?
C17 C18 C19 121.5(8) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 120.0(9) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C21 118.7(9) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C20 C21 C22 120.6(9) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 120.7(8) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 118.4(6) . . ?
C28 C23 C16 121.1(5) . . ?
C24 C23 C16 120.2(5) . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C26 C25 C24 119.2(7) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C27 C26 C25 120.3(8) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.4(7) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
C23 C28 C27 121.8(7) . . ?
C23 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C29 O7 V2 131.7(4) . . ?
C29 O8 V3 136.4(4) . . ?
O8 C29 O7 124.7(6) . . ?
O8 C29 C30 117.3(6) . . ?
O7 C29 C30 118.0(5) . . ?
O9 C30 C29 109.2(6) . . ?
O9 C30 C37 108.7(5) . . ?
C29 C30 C37 109.8(6) . . ?
O9 C30 C31 110.5(7) . . ?
C29 C30 C31 110.3(5) . . ?
C37 C30 C31 108.2(7) . . ?
C30 O9 H9 109.5 . . ?
C32 C31 C36 116.1(11) . . ?
C32 C31 C30 125.5(8) . . ?
C36 C31 C30 118.3(9) . . ?
C31 C32 C33 122.0(11) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C34 C33 C32 119.9(13) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 118.6(15) . . ?
C33 C34 H34 120.7 . . ?
C35 C34 H34 120.7 . . ?
C34 C35 C36 118.7(14) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C31 C36 C35 121.5(12) . . ?
C31 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C42 C37 C38 117.1(8) . . ?
C42 C37 C30 120.5(7) . . ?
C38 C37 C30 122.1(7) . . ?
C39 C38 C37 122.2(9) . . ?
C39 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
C40 C39 C38 117.6(10) . . ?
C40 C39 H39 121.2 . . ?
C38 C39 H39 121.2 . . ?
C41 C40 C39 122.8(10) . . ?
C41 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C40 C41 C42 117.5(10) . . ?
C40 C41 H41 121.2 . . ?
C42 C41 H41 121.2 . . ?
C37 C42 C41 122.4(9) . . ?
C37 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C43 O10 V3 127.3(4) . . ?
C43 O11 V4 128.0(4) . . ?
O11 C43 O10 125.8(6) . . ?
O11 C43 C44 117.0(5) . . ?
O10 C43 C44 117.3(6) . . ?
C44 O12 H12A 109.5 . . ?
O12 C44 C43 107.4(5) . . ?
O12 C44 C45 109.9(7) . . ?
C43 C44 C45 107.0(6) . . ?
O12 C44 C51X 107.7(6) . . ?
C43 C44 C51X 108.5(7) . . ?
C45 C44 C51X 116.0(6) . . ?
O12 C44 C51 107.7(6) . . ?
C43 C44 C51 108.5(7) . . ?
C45 C44 C51 116.0(6) . . ?
C46 C45 C50 114.5(11) . . ?
C46 C45 C44 122.2(9) . . ?
C50 C45 C44 123.1(9) . . ?
C45 C46 C47 123.9(11) . . ?
C45 C46 H46 118.0 . . ?
C47 C46 H46 118.0 . . ?
C48 C47 C46 117.8(12) . . ?
C48 C47 H47 121.1 . . ?
C46 C47 H47 121.1 . . ?
C47 C48 C49 122.6(15) . . ?
C47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C48 C49 C50 119.9(15) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C45 C50 C49 121.0(12) . . ?
C45 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C56 C51 C52 117.9(8) . . ?
C56 C51 C44 120.0(8) . . ?
C52 C51 C44 121.5(7) . . ?
C51 C52 C53 120.4(10) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C54 C53 C52 119.3(12) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C53 C54 C55 122.5(12) . . ?
C53 C54 H54 118.7 . . ?
C55 C54 H54 118.7 . . ?
C54 C55 C56 116.4(11) . . ?
C54 C55 H55 121.8 . . ?
C56 C55 H55 121.8 . . ?
C51 C56 C55 123.4(11) . . ?
C51 C56 H56 118.3 . . ?
C55 C56 H56 118.3 . . ?
C52X C51X C56X 101.6(10) . . ?
C52X C51X C44 121.5(7) . . ?
C56X C51X C44 121.2(9) . . ?
C51X C52X C53X 127.9(13) . . ?
C51X C52X H52X 116.1 . . ?
C53X C52X H52X 116.1 . . ?
C54X C53X C52X 115.7(15) . . ?
C54X C53X H53X 122.2 . . ?
C52X C53X H53X 122.2 . . ?
C55X C54X C53X 114.8(15) . . ?
C55X C54X H54X 122.6 . . ?
C53X C54X H54X 122.6 . . ?
C54X C55X C56X 123.2(15) . . ?
C54X C55X H55X 118.4 . . ?
C56X C55X H55X 118.4 . . ?
C51X C56X C55X 121.2(14) . . ?
C51X C56X H56X 119.4 . . ?
C55X C56X H56X 119.4 . . ?
C57 O13 V4 134.7(4) . . ?
C57 O14 V5 131.2(4) . . ?
O14 C57 O13 126.3(6) . . ?
O14 C57 C58 117.7(5) . . ?
O13 C57 C58 116.0(5) . . ?
O15 C58 C59 107.9(5) . . ?
O15 C58 C65 108.3(5) . . ?
C59 C58 C65 112.0(5) . . ?
O15 C58 C57 109.6(5) . . ?
C59 C58 C57 108.9(5) . . ?
C65 C58 C57 110.0(5) . . ?
C58 O15 H15 109.5 . . ?
C60 C59 C64 119.7(6) . . ?
C60 C59 C58 120.3(5) . . ?
C64 C59 C58 119.9(6) . . ?
C59 C60 C61 119.9(7) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 119.9(8) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 120.5(7) . . ?
C63 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C62 C63 C64 120.6(7) . . ?
C62 C63 H63 119.7 . . ?
C64 C63 H63 119.7 . . ?
C59 C64 C63 119.3(7) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 H64 120.3 . . ?
C66 C65 C70 118.0(6) . . ?
C66 C65 C58 122.6(6) . . ?
C70 C65 C58 119.3(5) . . ?
C65 C66 C67 120.6(7) . . ?
C65 C66 H66 119.7 . . ?
C67 C66 H66 119.7 . . ?
C68 C67 C66 119.9(7) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C69 C68 C67 119.8(7) . . ?
C69 C68 H68 120.1 . . ?
C67 C68 H68 120.1 . . ?
C68 C69 C70 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C70 C69 H69 120.1 . . ?
C65 C70 C69 121.9(6) . . ?
C65 C70 H70 119.1 . . ?
C69 C70 H70 119.1 . . ?
C71 O16 V4 129.0(4) . . ?
C71 O17 V5 136.4(4) . . ?
O17 C71 O16 126.7(5) . . ?
O17 C71 C72 115.2(5) . . ?
O16 C71 C72 118.1(5) . . ?
O18 C72 C73 108.7(5) . . ?
O18 C72 C79 108.1(6) . . ?
C73 C72 C79 112.2(5) . . ?
O18 C72 C71 108.6(5) . . ?
C73 C72 C71 112.1(5) . . ?
C79 C72 C71 106.9(5) . . ?
C72 O18 H18A 109.5 . . ?
C78 C73 C74 114.0(8) . . ?
C78 C73 C72 126.7(6) . . ?
C74 C73 C72 118.7(7) . . ?
C73 C74 C75 122.5(9) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
C76 C75 C74 121.8(9) . . ?
C76 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C75 C76 C77 117.9(11) . . ?
C75 C76 H76 121.1 . . ?
C77 C76 H76 121.1 . . ?
C76 C77 C78 122.8(11) . . ?
C76 C77 H77 118.6 . . ?
C78 C77 H77 118.6 . . ?
C73 C78 C77 120.4(9) . . ?
C73 C78 H78 119.8 . . ?
C77 C78 H78 119.8 . . ?
C80 C79 C84 119.8(8) . . ?
C80 C79 C72 118.8(7) . . ?
C84 C79 C72 121.4(7) . . ?
C79 C80 C81 120.3(9) . . ?
C79 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C82 C81 C80 119.6(10) . . ?
C82 C81 H81 120.2 . . ?
C80 C81 H81 120.2 . . ?
C81 C82 C83 121.9(10) . . ?
C81 C82 H82 119.0 . . ?
C83 C82 H82 119.0 . . ?
C82 C83 C84 119.1(9) . . ?
C82 C83 H83 120.5 . . ?
C84 C83 H83 120.5 . . ?
C79 C84 C83 119.2(9) . . ?
C79 C84 H84 120.4 . . ?
C83 C84 H84 120.4 . . ?
C85 O19 V5 127.4(4) . . ?
C85 O20 V6 125.3(4) . . ?
O19 C85 O20 127.9(6) . . ?
O19 C85 C86 117.5(6) . . ?
O20 C85 C86 114.5(6) . . ?
O21 C86 C93 108.9(7) . . ?
O21 C86 C87 107.5(6) . . ?
C93 C86 C87 113.4(8) . . ?
O21 C86 C85 109.7(6) . . ?
C93 C86 C85 110.9(6) . . ?
C87 C86 C85 106.4(6) . . ?
C86 O21 H21A 109.5 . . ?
C92 C87 C88 119.6(10) . . ?
C92 C87 C86 120.9(8) . . ?
C88 C87 C86 119.5(7) . . ?
C89 C88 C87 121.4(10) . . ?
C89 C88 H88 119.3 . . ?
C87 C88 H88 119.3 . . ?
C88 C89 C90 117.8(12) . . ?
C88 C89 H89 121.1 . . ?
C90 C89 H89 121.1 . . ?
C89 C90 C91 121.1(12) . . ?
C89 C90 H90 119.4 . . ?
C91 C90 H90 119.4 . . ?
C92 C91 C90 119.2(12) . . ?
C92 C91 H91 120.4 . . ?
C90 C91 H91 120.4 . . ?
C91 C92 C87 120.8(12) . . ?
C91 C92 H92 119.6 . . ?
C87 C92 H92 119.6 . . ?
C98 C93 C94 114.0(10) . . ?
C98 C93 C86 120.3(9) . . ?
C94 C93 C86 124.5(8) . . ?
C93 C94 C95 123.2(11) . . ?
C93 C94 H94 118.4 . . ?
C95 C94 H94 118.4 . . ?
C96 C95 C94 116.5(12) . . ?
C96 C95 H95 121.7 . . ?
C94 C95 H95 121.7 . . ?
C97 C96 C95 121.4(13) . . ?
C97 C96 H96 119.3 . . ?
C95 C96 H96 119.3 . . ?
C96 C97 C98 119.8(11) . . ?
C96 C97 H97 120.1 . . ?
C98 C97 H97 120.1 . . ?
C93 C98 C97 123.3(11) . . ?
C93 C98 H98 118.3 . . ?
C97 C98 H98 118.3 . . ?
C99 O22 V6 132.7(4) . . ?
C99 O23 V7 134.0(4) . . ?
O23 C99 O22 126.1(6) . . ?
O23 C99 C100 116.5(5) . . ?
O22 C99 C100 117.4(5) . . ?
O24 C100 C99 108.3(5) . . ?
O24 C100 C107 109.1(6) . . ?
C99 C100 C107 109.7(6) . . ?
O24 C100 C101 107.2(5) . . ?
C99 C100 C101 108.8(5) . . ?
C107 C100 C101 113.7(5) . . ?
C100 O24 H24A 109.5 . . ?
C102 C101 C106 118.2(7) . . ?
C102 C101 C100 121.7(6) . . ?
C106 C101 C100 120.0(6) . . ?
C101 C102 C103 119.8(7) . . ?
C101 C102 H102 120.1 . . ?
C103 C102 H102 120.1 . . ?
C104 C103 C102 120.8(7) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C105 C104 C103 119.4(8) . . ?
C105 C104 H104 120.3 . . ?
C103 C104 H104 120.3 . . ?
C104 C105 C106 120.7(7) . . ?
C104 C105 H105 119.6 . . ?
C106 C105 H105 119.6 . . ?
C105 C106 C101 121.0(7) . . ?
C105 C106 H106 119.5 . . ?
C101 C106 H106 119.5 . . ?
C108 C107 C112 117.1(8) . . ?
C108 C107 C100 122.3(6) . . ?
C112 C107 C100 120.6(7) . . ?
C107 C108 C109 119.9(9) . . ?
C107 C108 H108 120.0 . . ?
C109 C108 H108 120.0 . . ?
C110 C109 C108 119.2(10) . . ?
C110 C109 H109 120.4 . . ?
C108 C109 H109 120.4 . . ?
C111 C110 C109 121.2(9) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C110 C111 C112 119.0(10) . . ?
C110 C111 H111 120.5 . . ?
C112 C111 H111 120.5 . . ?
C111 C112 C107 123.2(10) . . ?
C111 C112 H112 118.4 . . ?
C107 C112 H112 118.4 . . ?
C113 O25 V6 132.9(5) . . ?
C113 O26 V7 133.6(5) . . ?
O26 C113 O25 126.2(7) . . ?
O26 C113 C114 116.2(7) . . ?
O25 C113 C114 117.6(7) . . ?
O27 C114 C113 108.3(8) . . ?
O27 C114 C121 108.0(10) . . ?
C113 C114 C121 105.7(8) . . ?
O27 C114 C115 112.8(10) . . ?
C113 C114 C115 110.5(9) . . ?
C121 C114 C115 111.2(8) . . ?
C114 O27 H27A 109.5 . . ?
C120 C115 C116 118.0(14) . . ?
C120 C115 C114 126.8(10) . . ?
C116 C115 C114 114.7(12) . . ?
C115 C116 C117 118.1(15) . . ?
C115 C116 H116 120.9 . . ?
C117 C116 H116 120.9 . . ?
C116 C117 C118 123.2(17) . . ?
C116 C117 H117 118.4 . . ?
C118 C117 H117 118.4 . . ?
C119 C118 C117 113.2(18) . . ?
C119 C118 H118 123.4 . . ?
C117 C118 H118 123.4 . . ?
C118 C119 C120 119.1(16) . . ?
C118 C119 H119 120.4 . . ?
C120 C119 H119 120.4 . . ?
C115 C120 C119 125.1(14) . . ?
C115 C120 H120 117.4 . . ?
C119 C120 H120 117.4 . . ?
C122 C121 C126 118.6(10) . . ?
C122 C121 C114 119.0(9) . . ?
C126 C121 C114 122.1(9) . . ?
C121 C122 C123 120.2(11) . . ?
C121 C122 H122 119.9 . . ?
C123 C122 H122 119.9 . . ?
C124 C123 C122 120.9(12) . . ?
C124 C123 H123 119.5 . . ?
C122 C123 H123 119.5 . . ?
C125 C124 C123 118.8(12) . . ?
C125 C124 H124 120.6 . . ?
C123 C124 H124 120.6 . . ?
C126 C125 C124 118.1(11) . . ?
C126 C125 H125 120.9 . . ?
C124 C125 H125 120.9 . . ?
C121 C126 C125 123.0(10) . . ?
C121 C126 H126 118.5 . . ?
C125 C126 H126 118.5 . . ?
C127 O28 V7 126.5(5) . . ?
C127 O29 V8 126.7(5) . . ?
O29 C127 O28 127.2(8) . . ?
O29 C127 C128 119.7(7) . . ?
O28 C127 C128 112.6(7) . . ?
O30 C128 C135 86.7(12) . . ?
O30 C128 C129 116.1(14) . . ?
C135 C128 C129 114.9(11) . . ?
C35X C128 O30X 87.7(11) . . ?
O30 C128 C127 107.9(11) . . ?
C35X C128 C127 102.6(10) . . ?
C135 C128 C127 112.6(10) . . ?
C129 C128 C127 115.2(10) . . ?
O30X C128 C127 104.7(9) . . ?
C35X C128 C29X 139.8(12) . . ?
O30X C128 C29X 106.1(11) . . ?
C127 C128 C29X 109.6(10) . . ?
C128 O30 H30 109.5 . . ?
C130 C129 C134 118.5(15) . . ?
C130 C129 C128 122.5(14) . . ?
C134 C129 C128 113.8(14) . . ?
C129 C130 C131 119.2(16) . . ?
C129 C130 H130 120.4 . . ?
C131 C130 H130 120.4 . . ?
C132 C131 C130 121.2(17) . . ?
C132 C131 H131 119.4 . . ?
C130 C131 H131 119.4 . . ?
C131 C132 C133 119.8(19) . . ?
C131 C132 H132 120.1 . . ?
C133 C132 H132 120.1 . . ?
C134 C133 C132 120.6(18) . . ?
C134 C133 H133 119.7 . . ?
C132 C133 H133 119.7 . . ?
C133 C134 C129 120.6(16) . . ?
C133 C134 H134 119.7 . . ?
C129 C134 H134 119.7 . . ?
C136 C135 C140 117.4(14) . . ?
C136 C135 C128 135.2(14) . . ?
C140 C135 C128 105.8(12) . . ?
C135 C136 C137 126.5(16) . . ?
C135 C136 H136 116.7 . . ?
C137 C136 H136 116.7 . . ?
C138 C137 C136 115.4(16) . . ?
C138 C137 H137 122.3 . . ?
C136 C137 H137 122.3 . . ?
C137 C138 C139 120.6(17) . . ?
C137 C138 H138 119.7 . . ?
C139 C138 H138 119.7 . . ?
C138 C139 C140 122.8(16) . . ?
C138 C139 H139 118.6 . . ?
C140 C139 H139 118.6 . . ?
C135 C140 C139 117.3(15) . . ?
C135 C140 H140 121.3 . . ?
C139 C140 H140 121.3 . . ?
C128 O30X C40X 78.1(10) . . ?
C128 O30X H30X 109.5 . . ?
C40X O30X H30X 59.1 . . ?
C34X C29X C30X 116.3(15) . . ?
C34X C29X C128 123.9(15) . . ?
C30X C29X C128 118.6(14) . . ?
C31X C30X C29X 122.7(16) . . ?
C31X C30X H30A 118.7 . . ?
C29X C30X H30A 118.7 . . ?
C32X C31X C30X 118.0(18) . . ?
C32X C31X H31X 121.0 . . ?
C30X C31X H31X 121.0 . . ?
C31X C32X C33X 123(2) . . ?
C31X C32X H32X 118.6 . . ?
C33X C32X H32X 118.6 . . ?
C32X C33X C34X 118.2(18) . . ?
C32X C33X H33X 120.9 . . ?
C34X C33X H33X 120.9 . . ?
C29X C34X C33X 122.2(16) . . ?
C29X C34X H34X 118.9 . . ?
C33X C34X H34X 118.9 . . ?
C36X C35X C40X 108.5(16) . . ?
C36X C35X C128 151.8(15) . . ?
C40X C35X C128 90.6(13) . . ?
C35X C36X C37X 129.1(18) . . ?
C35X C36X H36X 115.4 . . ?
C37X C36X H36X 115.4 . . ?
C38X C37X C36X 118.1(18) . . ?
C38X C37X H37X 121.0 . . ?
C36X C37X H37X 121.0 . . ?
C39X C38X C37X 117.9(19) . . ?
C39X C38X H38X 121.0 . . ?
C37X C38X H38X 121.0 . . ?
C38X C39X C40X 119.7(18) . . ?
C38X C39X H39X 120.1 . . ?
C40X C39X H39X 120.1 . . ?
C39X C40X C35X 126.7(18) . . ?
C39X C40X O30X 150.5(18) . . ?
C35X C40X O30X 80.4(13) . . ?
C39X C40X H40X 116.7 . . ?
C35X C40X H40X 116.7 . . ?
O30X C40X H40X 38.4 . . ?
C142 O31 V8 130.8(4) . . ?
C142 O32 V1 134.9(4) . . ?
O32 C142 O31 126.6(6) . . ?
O32 C142 C143 116.1(6) . . ?
O31 C142 C143 117.3(6) . . ?
C143 O33 H33A 109.5 . . ?
O33 C143 C144 108.4(6) . . ?
O33 C143 C150 109.4(7) . . ?
C144 C143 C150 111.5(6) . . ?
O33 C143 C142 108.1(6) . . ?
C144 C143 C142 109.8(6) . . ?
C150 C143 C142 109.7(5) . . ?
C149 C144 C145 115.4(10) . . ?
C149 C144 C143 120.4(9) . . ?
C145 C144 C143 124.2(7) . . ?
C144 C145 C146 120.6(11) . . ?
C144 C145 H145 119.7 . . ?
C146 C145 H145 119.7 . . ?
C147 C146 C145 120.7(14) . . ?
C147 C146 H146 119.6 . . ?
C145 C146 H146 119.6 . . ?
C148 C147 C146 121.3(14) . . ?
C148 C147 H147 119.4 . . ?
C146 C147 H147 119.4 . . ?
C147 C148 C149 119.5(13) . . ?
C147 C148 H148 120.2 . . ?
C149 C148 H148 120.2 . . ?
C144 C149 C148 122.1(13) . . ?
C144 C149 H149 119.0 . . ?
C148 C149 H149 119.0 . . ?
C155 C150 C151 120.1(8) . . ?
C155 C150 C143 118.8(9) . . ?
C151 C150 C143 121.1(7) . . ?
C150 C151 C152 120.3(10) . . ?
C150 C151 H151 119.8 . . ?
C152 C151 H151 119.8 . . ?
C151 C152 C153 117.7(12) . . ?
C151 C152 H152 121.1 . . ?
C153 C152 H152 121.1 . . ?
C154 C153 C152 120.9(10) . . ?
C154 C153 H153 119.6 . . ?
C152 C153 H153 119.6 . . ?
C153 C154 C155 121.6(13) . . ?
C153 C154 H154 119.2 . . ?
C155 C154 H154 119.2 . . ?
C150 C155 C154 119.4(13) . . ?
C150 C155 H155 120.3 . . ?
C154 C155 H155 120.3 . . ?
C156 O34 V8 136.0(4) . . ?
C156 O35 V1 130.3(4) . . ?
O35 C156 O34 126.0(5) . . ?
O35 C156 C157 118.4(5) . . ?
O34 C156 C157 115.6(5) . . ?
O36 C157 C156 109.3(5) . . ?
O36 C157 C164 109.6(5) . . ?
C156 C157 C164 106.6(4) . . ?
O36 C157 C158 107.5(5) . . ?
C156 C157 C158 111.2(5) . . ?
C164 C157 C158 112.5(5) . . ?
C157 O36 H36A 109.5 . . ?
C163 C158 C159 118.1(7) . . ?
C163 C158 C157 124.1(5) . . ?
C159 C158 C157 117.6(6) . . ?
C158 C159 C160 121.6(8) . . ?
C158 C159 H159 119.2 . . ?
C160 C159 H159 119.2 . . ?
C161 C160 C159 120.0(7) . . ?
C161 C160 H160 120.0 . . ?
C159 C160 H160 120.0 . . ?
C160 C161 C162 118.8(7) . . ?
C160 C161 H161 120.6 . . ?
C162 C161 H161 120.6 . . ?
C161 C162 C163 121.3(7) . . ?
C161 C162 H162 119.4 . . ?
C163 C162 H162 119.4 . . ?
C158 C163 C162 120.1(6) . . ?
C158 C163 H163 120.0 . . ?
C162 C163 H163 120.0 . . ?
C165 C164 C169 120.6(6) . . ?
C165 C164 C157 121.1(6) . . ?
C169 C164 C157 118.3(6) . . ?
C164 C165 C166 120.4(7) . . ?
C164 C165 H165 119.8 . . ?
C166 C165 H165 119.8 . . ?
C165 C166 C167 120.3(8) . . ?
C165 C166 H166 119.9 . . ?
C167 C166 H166 119.9 . . ?
C166 C167 C168 119.1(7) . . ?
C166 C167 H167 120.4 . . ?
C168 C167 H167 120.4 . . ?
C169 C168 C167 120.5(7) . . ?
C169 C168 H168 119.7 . . ?
C167 C168 H168 119.7 . . ?
C168 C169 C164 119.0(8) . . ?
C168 C169 H169 120.5 . . ?
C164 C169 H169 120.5 . . ?
C170 O37 V1 130.1(4) . . ?
C170 O37 V2 127.9(4) . . ?
V1 O37 V2 100.07(17) . . ?
O37 C170 C171 109.1(5) . . ?
O37 C170 H17A 109.9 . . ?
C171 C170 H17A 109.9 . . ?
O37 C170 H17B 109.9 . . ?
C171 C170 H17B 109.9 . . ?
H17A C170 H17B 108.3 . . ?
C170 C171 Na1X 113.4(6) . . ?
C170 C171 H17C 109.5 . . ?
Na1X C171 H17C 17.6 . . ?
C170 C171 H17D 109.5 . . ?
Na1X C171 H17D 121.0 . . ?
H17C C171 H17D 109.5 . . ?
C170 C171 H17E 109.5 . . ?
Na1X C171 H17E 92.3 . . ?
H17C C171 H17E 109.5 . . ?
H17D C171 H17E 109.5 . . ?
C172 O38 V2 126.3(4) . . ?
C172 O38 V1 123.7(3) . . ?
V2 O38 V1 98.39(17) . . ?
O38 C172 C173 111.0(6) . . ?
O38 C172 H17F 109.4 . . ?
C173 C172 H17F 109.4 . . ?
O38 C172 H17G 109.4 . . ?
C173 C172 H17G 109.4 . . ?
H17F C172 H17G 108.0 . . ?
C172 C173 H17H 109.5 . . ?
C172 C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C172 C173 H17J 109.5 . . ?
H17H C173 H17J 109.5 . . ?
H17I C173 H17J 109.5 . . ?
C174 O39 V4 130.4(4) . . ?
C174 O39 V3 128.9(4) . . ?
V4 O39 V3 99.94(17) . . ?
O39 C174 C175 110.8(6) . . ?
O39 C174 H17K 109.5 . . ?
C175 C174 H17K 109.5 . . ?
O39 C174 H17L 109.5 . . ?
C175 C174 H17L 109.5 . . ?
H17K C174 H17L 108.1 . . ?
C174 C175 H17M 109.5 . . ?
C174 C175 H17N 109.5 . . ?
H17M C175 H17N 109.5 . . ?
C174 C175 H17O 109.5 . . ?
H17M C175 H17O 109.5 . . ?
H17N C175 H17O 109.5 . . ?
C176 O40 V3 127.0(4) . . ?
C176 O40 V4 124.8(3) . . ?
V3 O40 V4 98.16(18) . . ?
O40 C176 C177 112.6(6) . . ?
O40 C176 H17P 109.1 . . ?
C177 C176 H17P 109.1 . . ?
O40 C176 H17Q 109.1 . . ?
C177 C176 H17Q 109.1 . . ?
H17P C176 H17Q 107.8 . . ?
C176 C177 H17R 109.5 . . ?
C176 C177 H17S 109.5 . . ?
H17R C177 H17S 109.5 . . ?
C176 C177 H17T 109.5 . . ?
H17R C177 H17T 109.5 . . ?
H17S C177 H17T 109.5 . . ?
C178 O41 V5 125.5(3) . . ?
C178 O41 V6 127.0(4) . . ?
V5 O41 V6 99.47(17) . . ?
C179 C178 O41 112.0(6) . . ?
C179 C178 H17U 109.2 . . ?
O41 C178 H17U 109.2 . . ?
C179 C178 H17V 109.2 . . ?
O41 C178 H17V 109.2 . . ?
H17U C178 H17V 107.9 . . ?
C178 C179 H17W 109.5 . . ?
C178 C179 H17X 109.5 . . ?
H17W C179 H17X 109.5 . . ?
C178 C179 H17Y 109.5 . . ?
H17W C179 H17Y 109.5 . . ?
H17X C179 H17Y 109.5 . . ?
C180 O42 V6 129.0(5) . . ?
C180 O42 V5 131.0(5) . . ?
V6 O42 V5 99.32(18) . . ?
C81X C180 O42 135(2) . . ?
C181 C180 O42 125.4(16) . . ?
C181 C180 H18B 106.0 . . ?
O42 C180 H18B 106.0 . . ?
C181 C180 H18C 106.0 . . ?
O42 C180 H18C 106.0 . . ?
H18B C180 H18C 106.3 . . ?
C81X C180 H18D 103.4 . . ?
O42 C180 H18D 103.4 . . ?
C81X C180 H18E 103.4 . . ?
O42 C180 H18E 103.4 . . ?
H18D C180 H18E 105.2 . . ?
C180 C181 H81A 109.5 . . ?
C180 C181 H81B 109.5 . . ?
H81A C181 H81B 109.5 . . ?
C180 C181 H81C 109.5 . . ?
H81A C181 H81C 109.5 . . ?
H81B C181 H81C 109.5 . . ?
C180 C81X H81D 109.5 . . ?
C180 C81X H81E 109.5 . . ?
H81D C81X H81E 109.5 . . ?
C180 C81X H81F 109.5 . . ?
H81D C81X H81F 109.5 . . ?
H81E C81X H81F 109.5 . . ?
C182 O43 V8 126.9(4) . . ?
C182 O43 V7 127.2(4) . . ?
V8 O43 V7 99.1(2) . . ?
O43 C182 C183 112.6(7) . . ?
O43 C182 H18G 109.1 . . ?
C183 C182 H18G 109.1 . . ?
O43 C182 H18H 109.1 . . ?
C183 C182 H18H 109.1 . . ?
H18G C182 H18H 107.8 . . ?
C182 C183 H18I 109.5 . . ?
C182 C183 H18J 109.5 . . ?
H18I C183 H18J 109.5 . . ?
C182 C183 H18K 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
C184 O44 V7 123.7(8) . . ?
C84X O44 V7 131.7(7) . . ?
C184 O44 V8 132.9(8) . . ?
C84X O44 V8 125.1(7) . . ?
V7 O44 V8 98.3(2) . . ?
C185 C184 O44 111.5(19) . . ?
C185 C184 H18F 109.3 . . ?
O44 C184 H18F 109.3 . . ?
C185 C184 H18L 109.3 . . ?
O44 C184 H18L 109.3 . . ?
H18F C184 H18L 108.0 . . ?
C184 C185 H18M 109.5 . . ?
C184 C185 H18N 109.5 . . ?
H18M C185 H18N 109.5 . . ?
C184 C185 H18O 109.5 . . ?
H18M C185 H18O 109.5 . . ?
H18N C185 H18O 109.5 . . ?
C85X C84X O44 107.0(18) . . ?
C85X C84X H84A 110.3 . . ?
O44 C84X H84A 110.3 . . ?
C85X C84X H84B 110.3 . . ?
O44 C84X H84B 110.3 . . ?
H84A C84X H84B 108.6 . . ?
C84X C85X H85A 109.5 . . ?
C84X C85X H85B 109.5 . . ?
H85A C85X H85B 109.5 . . ?
C84X C85X H85C 109.5 . . ?
H85A C85X H85C 109.5 . . ?
H85B C85X H85C 109.5 . . ?
O45 Na1 O47 174.7(6) . . ?
O45 Na1 O46 90.2(2) . . ?
O47 Na1 O46 90.1(2) . . ?
O45 Na1 O48 89.7(2) . . ?
O47 Na1 O48 89.6(2) . . ?
O46 Na1 O48 174.9(6) . . ?
C171 Na1X O45 82.0(4) . . ?
C171 Na1X O48 155.9(6) . . ?
O45 Na1X O48 78.2(5) . . ?
C171 Na1X O47 125.7(6) . . ?
O45 Na1X O47 123.0(10) . . ?
O48 Na1X O47 77.2(6) . . ?
C171 Na1X O46 63.6(4) . . ?
O45 Na1X O46 76.8(5) . . ?
O48 Na1X O46 123.7(10) . . ?
O47 Na1X O46 75.8(5) . . ?
N1 C186 C187 170.5(19) . . ?
C186 C187 H18P 109.5 . . ?
C186 C187 H18Q 109.5 . . ?
H18P C187 H18Q 109.5 . . ?
C186 C187 H18R 109.5 . . ?
H18P C187 H18R 109.5 . . ?
H18Q C187 H18R 109.5 . . ?
N1X C86X C87X 157(4) . . ?
C86X C87X H87A 109.5 . . ?
C86X C87X H87B 109.5 . . ?
H87A C87X H87B 109.5 . . ?
C86X C87X H87C 109.5 . . ?
H87A C87X H87C 109.5 . . ?
H87B C87X H87C 109.5 . . ?
N2 C188 C189 149(5) . . ?
C188 C189 H18S 109.5 . . ?
C188 C189 H18T 109.5 . . ?
H18S C189 H18T 109.5 . . ?
C188 C189 H18U 109.5 . . ?
H18S C189 H18U 109.5 . . ?
H18T C189 H18U 109.5 . . ?
N2X C88X C89X 153(4) . . ?
C88X C89X H89A 109.5 . . ?
C88X C89X H89B 109.5 . . ?
H89A C89X H89B 109.5 . . ?
C88X C89X H89C 109.5 . . ?
H89A C89X H89C 109.5 . . ?
H89B C89X H89C 109.5 . . ?
N3 C190 C191 177(3) . . ?
C190 C191 H19A 109.5 . . ?
C190 C191 H19B 109.5 . . ?
H19A C191 H19B 109.5 . . ?
C190 C191 H19C 109.5 . . ?
H19A C191 H19C 109.5 . . ?
H19B C191 H19C 109.5 . . ?
N4 C192 C193 160(6) . . ?
C192 C193 H19D 109.5 . . ?
C192 C193 H19E 109.5 . . ?
H19D C193 H19E 109.5 . . ?
C192 C193 H19F 109.5 . . ?
H19D C193 H19F 109.5 . . ?
H19E C193 H19F 109.5 . . ?
N4X C92X C93X 154(6) . . ?
C92X C93X H93A 109.5 . . ?
C92X C93X H93B 109.5 . . ?
H93A C93X H93B 109.5 . . ?
C92X C93X H93C 109.5 . . ?
H93A C93X H93C 109.5 . . ?
H93B C93X H93C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O45 1.925(4) . ?
V1 O37 1.925(4) . ?
V1 O38 2.016(4) . ?
V1 O35 2.023(4) . ?
V1 O1 2.033(4) . ?
V1 O32 2.058(4) . ?
V1 V2 3.0017(14) . ?
V1 V8 3.4155(16) . ?
V2 O46 1.858(4) . ?
V2 O38 1.949(4) . ?
V2 O37 1.991(4) . ?
V2 O4 1.991(4) . ?
V2 O7 2.051(4) . ?
V2 O2 2.075(4) . ?
V2 V3 3.4008(13) . ?
V3 O46 1.922(4) . ?
V3 O40 1.956(4) . ?
V3 O39 1.977(4) . ?
V3 O8 2.018(4) . ?
V3 O10 2.048(4) . ?
V3 O5 2.053(4) . ?
V3 V4 2.9990(13) . ?
V4 O47 1.932(4) . ?
V4 O39 1.939(4) . ?
V4 O40 2.012(4) . ?
V4 O16 2.031(4) . ?
V4 O11 2.041(4) . ?
V4 O13 2.050(4) . ?
V4 V5 3.4290(15) . ?
V5 O47 1.890(4) . ?
V5 O41 1.956(4) . ?
V5 O42 1.971(4) . ?
V5 O14 2.019(4) . ?
V5 O17 2.034(4) . ?
V5 O19 2.039(4) . ?
V5 V6 2.9923(15) . ?
V6 O48 1.865(4) . ?
V6 O42 1.954(4) . ?
V6 O41 1.966(4) . ?
V6 O22 2.019(4) . ?
V6 O25 2.031(5) . ?
V6 O20 2.060(4) . ?
V6 V7 3.4003(15) . ?
V7 O48 1.906(4) . ?
V7 O44 1.956(5) . ?
V7 O43 1.972(4) . ?
V7 O26 2.012(6) . ?
V7 O23 2.030(5) . ?
V7 O28 2.038(5) . ?
V7 V8 2.9766(15) . ?
V8 O45 1.888(4) . ?
V8 O43 1.941(4) . ?
V8 O44 1.978(4) . ?
V8 O31 2.028(4) . ?
V8 O34 2.042(4) . ?
V8 O29 2.055(5) . ?
O45 Na1 2.963(7) . ?
O45 Na1X 3.33(2) . ?
O46 Na1 2.984(8) . ?
O46 Na1X 3.45(2) . ?
O47 Na1 2.964(7) . ?
O47 Na1X 3.40(2) . ?
O48 Na1 3.017(8) . ?
O48 Na1X 3.35(2) . ?
O1 C1 1.254(7) . ?
O2 C1 1.267(6) . ?
C1 C2 1.537(8) . ?
C2 O3 1.435(7) . ?
C2 C9 1.513(8) . ?
C2 C3 1.536(8) . ?
O3 H3 0.8400 . ?
C3 C8 1.386(8) . ?
C3 C4 1.387(8) . ?
C4 C5 1.385(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.373(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.372(8) . ?
C9 C10 1.396(8) . ?
C10 C11 1.397(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.362(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.374(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.263(6) . ?
O5 C15 1.258(6) . ?
C15 C16 1.528(7) . ?
C16 O6 1.421(6) . ?
C16 C23 1.514(8) . ?
C16 C17 1.547(8) . ?
O6 H6A 0.8400 . ?
C17 C18 1.376(9) . ?
C17 C22 1.399(9) . ?
C18 C19 1.390(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.367(11) . ?
C19 H19 0.9500 . ?
C20 C21 1.368(11) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.348(8) . ?
C23 C24 1.392(8) . ?
C24 C25 1.402(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.403(9) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.272(7) . ?
O8 C29 1.265(6) . ?
C29 C30 1.512(9) . ?
C30 O9 1.402(8) . ?
C30 C37 1.532(11) . ?
C30 C31 1.544(12) . ?
O9 H9 0.8400 . ?
C31 C32 1.373(12) . ?
C31 C36 1.383(12) . ?
C32 C33 1.418(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.343(15) . ?
C33 H33 0.9500 . ?
C34 C35 1.372(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.419(15) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C42 1.364(10) . ?
C37 C38 1.397(10) . ?
C38 C39 1.387(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.377(12) . ?
C39 H39 0.9500 . ?
C40 C41 1.355(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.412(11) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.263(7) . ?
O11 C43 1.259(7) . ?
C43 C44 1.527(10) . ?
O12 C44 1.428(9) . ?
O12 H12A 0.8400 . ?
C44 C45 1.544(12) . ?
C44 C51X 1.564(11) . ?
C44 C51 1.564(11) . ?
C45 C46 1.366(11) . ?
C45 C50 1.385(12) . ?
C46 C47 1.390(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.312(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.315(14) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.361(10) . ?
C51 C52 1.389(9) . ?
C52 C53 1.414(12) . ?
C52 H52 0.9500 . ?
C53 C54 1.359(13) . ?
C53 H53 0.9500 . ?
C54 C55 1.377(13) . ?
C54 H54 0.9500 . ?
C55 C56 1.420(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51X C52X 1.389(9) . ?
C51X C56X 1.391(13) . ?
C52X C53X 1.397(14) . ?
C52X H52X 0.9500 . ?
C53X C54X 1.376(14) . ?
C53X H53X 0.9500 . ?
C54X C55X 1.368(14) . ?
C54X H54X 0.9500 . ?
C55X C56X 1.400(13) . ?
C55X H55X 0.9500 . ?
C56X H56X 0.9500 . ?
O13 C57 1.253(7) . ?
O14 C57 1.245(7) . ?
C57 C58 1.540(8) . ?
C58 O15 1.421(8) . ?
C58 C59 1.528(8) . ?
C58 C65 1.529(8) . ?
O15 H15 0.8400 . ?
C59 C60 1.381(9) . ?
C59 C64 1.389(8) . ?
C60 C61 1.392(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.358(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.391(9) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.367(9) . ?
C65 C70 1.372(8) . ?
C66 C67 1.392(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.372(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.356(9) . ?
C68 H68 0.9500 . ?
C69 C70 1.375(8) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.261(7) . ?
O17 C71 1.247(7) . ?
C71 C72 1.547(7) . ?
C72 O18 1.411(8) . ?
C72 C73 1.526(10) . ?
C72 C79 1.540(9) . ?
O18 H18A 0.8400 . ?
C73 C78 1.350(11) . ?
C73 C74 1.351(8) . ?
C74 C75 1.369(11) . ?
C74 H74 0.9500 . ?
C75 C76 1.276(12) . ?
C75 H75 0.9500 . ?
C76 C77 1.298(11) . ?
C76 H76 0.9500 . ?
C77 C78 1.381(13) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C80 1.359(10) . ?
C79 C84 1.371(9) . ?
C80 C81 1.404(11) . ?
C80 H80 0.9500 . ?
C81 C82 1.340(12) . ?
C81 H81 0.9500 . ?
C82 C83 1.343(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.433(10) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.238(8) . ?
O20 C85 1.276(8) . ?
C85 C86 1.555(9) . ?
C86 O21 1.399(9) . ?
C86 C93 1.488(11) . ?
C86 C87 1.530(11) . ?
O21 H21A 0.8400 . ?
C87 C92 1.389(10) . ?
C87 C88 1.391(11) . ?
C88 C89 1.381(12) . ?
C88 H88 0.9500 . ?
C89 C90 1.403(14) . ?
C89 H89 0.9500 . ?
C90 C91 1.405(14) . ?
C90 H90 0.9500 . ?
C91 C92 1.364(13) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.353(10) . ?
C93 C94 1.375(13) . ?
C94 C95 1.430(13) . ?
C94 H94 0.9500 . ?
C95 C96 1.357(14) . ?
C95 H95 0.9500 . ?
C96 C97 1.327(14) . ?
C96 H96 0.9500 . ?
C97 C98 1.386(12) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
O22 C99 1.257(7) . ?
O23 C99 1.251(7) . ?
C99 C100 1.526(9) . ?
C100 O24 1.436(7) . ?
C100 C107 1.530(10) . ?
C100 C101 1.543(9) . ?
O24 H24A 0.8400 . ?
C101 C102 1.376(9) . ?
C101 C106 1.377(9) . ?
C102 C103 1.381(9) . ?
C102 H102 0.9500 . ?
C103 C104 1.367(10) . ?
C103 H103 0.9500 . ?
C104 C105 1.342(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.368(12) . ?
C105 H105 0.9500 . ?
C106 H106 0.9500 . ?
C107 C108 1.362(11) . ?
C107 C112 1.376(10) . ?
C108 C109 1.406(12) . ?
C108 H108 0.9500 . ?
C109 C110 1.367(14) . ?
C109 H109 0.9500 . ?
C110 C111 1.321(14) . ?
C110 H110 0.9500 . ?
C111 C112 1.359(13) . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
O25 C113 1.257(9) . ?
O26 C113 1.250(9) . ?
C113 C114 1.522(11) . ?
C114 O27 1.392(12) . ?
C114 C121 1.560(14) . ?
C114 C115 1.561(17) . ?
O27 H27A 0.8400 . ?
C115 C120 1.288(14) . ?
C115 C116 1.309(13) . ?
C116 C117 1.394(17) . ?
C116 H116 0.9500 . ?
C117 C118 1.397(18) . ?
C117 H117 0.9500 . ?
C118 C119 1.323(16) . ?
C118 H118 0.9500 . ?
C119 C120 1.401(15) . ?
C119 H119 0.9500 . ?
C120 H120 0.9500 . ?
C121 C122 1.349(12) . ?
C121 C126 1.383(11) . ?
C122 C123 1.400(13) . ?
C122 H122 0.9500 . ?
C123 C124 1.392(13) . ?
C123 H123 0.9500 . ?
C124 C125 1.390(13) . ?
C124 H124 0.9500 . ?
C125 C126 1.386(12) . ?
C125 H125 0.9500 . ?
C126 H126 0.9500 . ?
O28 C127 1.253(9) . ?
O29 C127 1.249(9) . ?
C127 C128 1.522(10) . ?
C128 O30 1.474(14) . ?
C128 C35X 1.490(14) . ?
C128 C135 1.498(14) . ?
C128 C129 1.502(14) . ?
C128 O30X 1.512(13) . ?
C128 C29X 1.528(14) . ?
O30 H30 0.8400 . ?
C129 C130 1.384(14) . ?
C129 C134 1.387(14) . ?
C130 C131 1.399(15) . ?
C130 H130 0.9500 . ?
C131 C132 1.341(15) . ?
C131 H131 0.9500 . ?
C132 C133 1.367(15) . ?
C132 H132 0.9500 . ?
C133 C134 1.367(14) . ?
C133 H133 0.9500 . ?
C134 H134 0.9500 . ?
C135 C136 1.341(13) . ?
C135 C140 1.387(13) . ?
C136 C137 1.406(14) . ?
C136 H136 0.9500 . ?
C137 C138 1.352(14) . ?
C137 H137 0.9500 . ?
C138 C139 1.366(14) . ?
C138 H138 0.9500 . ?
C139 C140 1.410(14) . ?
C139 H139 0.9500 . ?
C140 H140 0.9500 . ?
O30X C40X 1.77(3) . ?
O30X H30X 0.8400 . ?
C29X C34X 1.384(14) . ?
C29X C30X 1.407(14) . ?
C30X C31X 1.387(15) . ?
C30X H30A 0.9500 . ?
C31X C32X 1.355(15) . ?
C31X H31X 0.9500 . ?
C32X C33X 1.376(15) . ?
C32X H32X 0.9500 . ?
C33X C34X 1.396(15) . ?
C33X H33X 0.9500 . ?
C34X H34X 0.9500 . ?
C35X C36X 1.339(13) . ?
C35X C40X 1.430(14) . ?
C36X C37X 1.409(14) . ?
C36X H36X 0.9500 . ?
C37X C38X 1.378(15) . ?
C37X H37X 0.9500 . ?
C38X C39X 1.370(15) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.375(14) . ?
C39X H39X 0.9500 . ?
C40X H40X 0.9500 . ?
O31 C142 1.249(7) . ?
O32 C142 1.246(7) . ?
C142 C143 1.550(8) . ?
O33 C143 1.411(9) . ?
O33 H33A 0.8400 . ?
C143 C144 1.502(11) . ?
C143 C150 1.514(10) . ?
C144 C149 1.357(10) . ?
C144 C145 1.363(12) . ?
C145 C146 1.409(12) . ?
C145 H145 0.9500 . ?
C146 C147 1.302(15) . ?
C146 H146 0.9500 . ?
C147 C148 1.287(16) . ?
C147 H147 0.9500 . ?
C148 C149 1.414(15) . ?
C148 H148 0.9500 . ?
C149 H149 0.9500 . ?
C150 C155 1.381(13) . ?
C150 C151 1.391(12) . ?
C151 C152 1.394(11) . ?
C151 H151 0.9500 . ?
C152 C153 1.43(2) . ?
C152 H152 0.9500 . ?
C153 C154 1.33(2) . ?
C153 H153 0.9500 . ?
C154 C155 1.385(16) . ?
C154 H154 0.9500 . ?
C155 H155 0.9500 . ?
O34 C156 1.255(7) . ?
O35 C156 1.247(7) . ?
C156 C157 1.536(8) . ?
C157 O36 1.421(8) . ?
C157 C164 1.540(9) . ?
C157 C158 1.541(9) . ?
O36 H36A 0.8400 . ?
C158 C163 1.356(9) . ?
C158 C159 1.370(9) . ?
C159 C160 1.384(12) . ?
C159 H159 0.9500 . ?
C160 C161 1.355(12) . ?
C160 H160 0.9500 . ?
C161 C162 1.358(10) . ?
C161 H161 0.9500 . ?
C162 C163 1.396(10) . ?
C162 H162 0.9500 . ?
C163 H163 0.9500 . ?
C164 C165 1.371(9) . ?
C164 C169 1.390(9) . ?
C165 C166 1.374(9) . ?
C165 H165 0.9500 . ?
C166 C167 1.389(11) . ?
C166 H166 0.9500 . ?
C167 C168 1.393(12) . ?
C167 H167 0.9500 . ?
C168 C169 1.387(10) . ?
C168 H168 0.9500 . ?
C169 H169 0.9500 . ?
O37 C170 1.435(7) . ?
C170 C171 1.541(10) . ?
C170 H17A 0.9900 . ?
C170 H17B 0.9900 . ?
C171 Na1X 3.06(3) . ?
C171 H17C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
O38 C172 1.451(6) . ?
C172 C173 1.499(10) . ?
C172 H17F 0.9900 . ?
C172 H17G 0.9900 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C173 H17J 0.9800 . ?
O39 C174 1.436(7) . ?
C174 C175 1.508(11) . ?
C174 H17K 0.9900 . ?
C174 H17L 0.9900 . ?
C175 H17M 0.9800 . ?
C175 H17N 0.9800 . ?
C175 H17O 0.9800 . ?
O40 C176 1.437(7) . ?
C176 C177 1.442(11) . ?
C176 H17P 0.9900 . ?
C176 H17Q 0.9900 . ?
C177 H17R 0.9800 . ?
C177 H17S 0.9800 . ?
C177 H17T 0.9800 . ?
O41 C178 1.460(7) . ?
C178 C179 1.451(10) . ?
C178 H17U 0.9900 . ?
C178 H17V 0.9900 . ?
C179 H17W 0.9800 . ?
C179 H17X 0.9800 . ?
C179 H17Y 0.9800 . ?
O42 C180 1.427(9) . ?
C180 C81X 1.21(3) . ?
C180 C181 1.27(2) . ?
C180 H18B 0.9900 . ?
C180 H18C 0.9900 . ?
C180 H18D 0.9900 . ?
C180 H18E 0.9900 . ?
C181 H81A 0.9800 . ?
C181 H81B 0.9800 . ?
C181 H81C 0.9800 . ?
C81X H81D 0.9800 . ?
C81X H81E 0.9800 . ?
C81X H81F 0.9800 . ?
O43 C182 1.449(8) . ?
C182 C183 1.487(12) . ?
C182 H18G 0.9900 . ?
C182 H18H 0.9900 . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
O44 C184 1.406(16) . ?
O44 C84X 1.459(18) . ?
C184 C185 1.37(3) . ?
C184 H18F 0.9900 . ?
C184 H18L 0.9900 . ?
C185 H18M 0.9800 . ?
C185 H18N 0.9800 . ?
C185 H18O 0.9800 . ?
C84X C85X 1.45(3) . ?
C84X H84A 0.9900 . ?
C84X H84B 0.9900 . ?
C85X H85A 0.9800 . ?
C85X H85B 0.9800 . ?
C85X H85C 0.9800 . ?
N1 C186 1.264(17) . ?
C186 C187 1.521(19) . ?
C187 H18P 0.9800 . ?
C187 H18Q 0.9800 . ?
C187 H18R 0.9800 . ?
N1X C86X 1.32(2) . ?
C86X C87X 1.56(2) . ?
C87X H87A 0.9800 . ?
C87X H87B 0.9800 . ?
C87X H87C 0.9800 . ?
N2 C188 1.32(2) . ?
C188 C189 1.56(2) . ?
C189 H18S 0.9800 . ?
C189 H18T 0.9800 . ?
C189 H18U 0.9800 . ?
N2X C88X 1.33(2) . ?
C88X C89X 1.54(2) . ?
C89X H89A 0.9800 . ?
C89X H89B 0.9800 . ?
C89X H89C 0.9800 . ?
N3 C190 1.313(18) . ?
C190 C191 1.536(19) . ?
C191 H19A 0.9800 . ?
C191 H19B 0.9800 . ?
C191 H19C 0.9800 . ?
N4 C192 1.33(2) . ?
C192 C193 1.56(2) . ?
C193 H19D 0.9800 . ?
C193 H19E 0.9800 . ?
C193 H19F 0.9800 . ?
N4X C92X 1.32(2) . ?
C92X C93X 1.54(2) . ?
C93X H93A 0.9800 . ?
C93X H93B 0.9800 . ?
C93X H93C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 O2 0.84 2.01 2.551(6) 121.2 . yes
O6 H6A N1 0.84 2.06 2.772(13) 141.5 . yes
O15 H15 O13 0.84 2.15 2.594(6) 113.2 . yes
O18 H18A O17 0.84 2.06 2.538(5) 115.4 . yes
O21 H21A O20 0.84 2.08 2.573(6) 116.6 . yes
O21 H21A N1X 0.84 2.58 3.15(2) 126.1 2 yes
O27 H27A N1X 0.84 2.17 2.98(3) 163.4 2 yes
C136 H136 O28 0.95 2.33 2.89(2) 117.3 . yes
O33 H33A O32 0.84 2.04 2.563(6) 120.0 . yes
O36 H36A O34 0.84 2.04 2.558(6) 119.4 . yes
C170 H17A O32 0.99 2.54 3.157(8) 120.5 . yes
C172 H17F O7 0.99 2.53 3.191(7) 123.8 . yes
C174 H17K O13 0.99 2.54 3.165(7) 120.9 . yes
C176 H17P O5 0.99 2.60 3.257(7) 123.6 . yes
C178 H17V O22 0.99 2.45 3.119(8) 124.1 . yes
C180 H18C O17 0.99 2.62 3.285(11) 124.6 . yes
C182 H18G O26 0.99 2.48 3.141(8) 124.1 . yes
C84X H84B O34 0.99 2.50 3.161(16) 123.9 . yes
C189 H18S O36 0.98 3.09 3.49(6) 105.9 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O43 V8 O45 V1 -141.3(3) . . . . ?
O44 V8 O45 V1 138.4(3) . . . . ?
O31 V8 O45 V1 -47.7(3) . . . . ?
O34 V8 O45 V1 41.9(3) . . . . ?
O29 V8 O45 V1 31.2(12) . . . . ?
V7 V8 O45 V1 177.4(2) . . . . ?
O43 V8 O45 Na1 30.4(4) . . . . ?
O44 V8 O45 Na1 -49.9(4) . . . . ?
O31 V8 O45 Na1 124.0(4) . . . . ?
O34 V8 O45 Na1 -146.4(4) . . . . ?
O29 V8 O45 Na1 -157.0(10) . . . . ?
V7 V8 O45 Na1 -10.9(4) . . . . ?
V1 V8 O45 Na1 171.7(5) . . . . ?
O43 V8 O45 Na1X 3.5(6) . . . . ?
O44 V8 O45 Na1X -76.8(6) . . . . ?
O31 V8 O45 Na1X 97.1(6) . . . . ?
O34 V8 O45 Na1X -173.3(6) . . . . ?
O29 V8 O45 Na1X 176.1(11) . . . . ?
V7 V8 O45 Na1X -37.8(6) . . . . ?
V1 V8 O45 Na1X 144.8(6) . . . . ?
O38 V2 O46 V3 144.4(2) . . . . ?
O37 V2 O46 V3 -135.6(2) . . . . ?
O4 V2 O46 V3 -42.6(3) . . . . ?
O7 V2 O46 V3 47.1(3) . . . . ?
V1 V2 O46 V3 -173.78(19) . . . . ?
O38 V2 O46 Na1 -39.1(4) . . . . ?
O37 V2 O46 Na1 40.9(4) . . . . ?
O4 V2 O46 Na1 133.9(4) . . . . ?
O7 V2 O46 Na1 -136.3(4) . . . . ?
V1 V2 O46 Na1 2.8(4) . . . . ?
V3 V2 O46 Na1 176.5(5) . . . . ?
O38 V2 O46 Na1X -66.9(6) . . . . ?
O37 V2 O46 Na1X 13.1(6) . . . . ?
O4 V2 O46 Na1X 106.2(6) . . . . ?
O7 V2 O46 Na1X -164.1(6) . . . . ?
V1 V2 O46 Na1X -25.0(6) . . . . ?
V3 V2 O46 Na1X 148.8(6) . . . . ?
O41 V5 O47 V4 -143.1(2) . . . . ?
O42 V5 O47 V4 137.2(3) . . . . ?
O14 V5 O47 V4 -48.7(3) . . . . ?
O17 V5 O47 V4 41.1(3) . . . . ?
V6 V5 O47 V4 176.0(2) . . . . ?
O41 V5 O47 Na1 34.3(4) . . . . ?
O42 V5 O47 Na1 -45.4(4) . . . . ?
O14 V5 O47 Na1 128.6(4) . . . . ?
O17 V5 O47 Na1 -141.5(4) . . . . ?
V6 V5 O47 Na1 -6.7(4) . . . . ?
V4 V5 O47 Na1 177.4(5) . . . . ?
O41 V5 O47 Na1X 62.7(6) . . . . ?
O42 V5 O47 Na1X -17.0(6) . . . . ?
O14 V5 O47 Na1X 157.0(6) . . . . ?
O17 V5 O47 Na1X -113.1(6) . . . . ?
V6 V5 O47 Na1X 21.7(6) . . . . ?
V4 V5 O47 Na1X -154.2(6) . . . . ?
O42 V6 O48 V7 -138.2(3) . . . . ?
O41 V6 O48 V7 141.9(3) . . . . ?
O22 V6 O48 V7 47.5(3) . . . . ?
O25 V6 O48 V7 -43.1(3) . . . . ?
V5 V6 O48 V7 -178.5(2) . . . . ?
O42 V6 O48 Na1 39.9(4) . . . . ?
O41 V6 O48 Na1 -40.0(4) . . . . ?
O22 V6 O48 Na1 -134.4(4) . . . . ?
O25 V6 O48 Na1 135.0(4) . . . . ?
V5 V6 O48 Na1 -0.3(4) . . . . ?
V7 V6 O48 Na1 178.1(5) . . . . ?
O42 V6 O48 Na1X 10.8(6) . . . . ?
O41 V6 O48 Na1X -69.1(6) . . . . ?
O22 V6 O48 Na1X -163.5(6) . . . . ?
O25 V6 O48 Na1X 105.9(6) . . . . ?
V5 V6 O48 Na1X -29.4(6) . . . . ?
V7 V6 O48 Na1X 149.0(7) . . . . ?
V1 O1 C1 O2 2.7(9) . . . . ?
V1 O1 C1 C2 -179.5(4) . . . . ?
V2 O2 C1 O1 -0.5(9) . . . . ?
V2 O2 C1 C2 -178.2(4) . . . . ?
O1 C1 C2 O3 -174.5(5) . . . . ?
O2 C1 C2 O3 3.5(7) . . . . ?
O1 C1 C2 C9 67.7(7) . . . . ?
O2 C1 C2 C9 -114.3(6) . . . . ?
O1 C1 C2 C3 -59.9(7) . . . . ?
O2 C1 C2 C3 118.1(6) . . . . ?
O3 C2 C3 C8 -145.0(6) . . . . ?
C9 C2 C3 C8 -24.0(9) . . . . ?
C1 C2 C3 C8 99.6(7) . . . . ?
O3 C2 C3 C4 40.8(8) . . . . ?
C9 C2 C3 C4 161.8(7) . . . . ?
C1 C2 C3 C4 -74.6(8) . . . . ?
C8 C3 C4 C5 2.8(13) . . . . ?
C2 C3 C4 C5 177.2(8) . . . . ?
C3 C4 C5 C6 -1.1(15) . . . . ?
C4 C5 C6 C7 -0.8(14) . . . . ?
C5 C6 C7 C8 1.0(12) . . . . ?
C4 C3 C8 C7 -2.6(11) . . . . ?
C2 C3 C8 C7 -176.9(6) . . . . ?
C6 C7 C8 C3 0.8(11) . . . . ?
O3 C2 C9 C14 -165.0(6) . . . . ?
C3 C2 C9 C14 75.0(8) . . . . ?
C1 C2 C9 C14 -47.7(7) . . . . ?
O3 C2 C9 C10 13.6(7) . . . . ?
C3 C2 C9 C10 -106.4(7) . . . . ?
C1 C2 C9 C10 130.9(6) . . . . ?
C14 C9 C10 C11 0.7(10) . . . . ?
C2 C9 C10 C11 -178.0(6) . . . . ?
C9 C10 C11 C12 -2.0(12) . . . . ?
C10 C11 C12 C13 1.8(12) . . . . ?
C11 C12 C13 C14 -0.4(11) . . . . ?
C10 C9 C14 C13 0.7(10) . . . . ?
C2 C9 C14 C13 179.4(6) . . . . ?
C12 C13 C14 C9 -0.9(11) . . . . ?
V3 O5 C15 O4 9.9(9) . . . . ?
V3 O5 C15 C16 -171.9(4) . . . . ?
V2 O4 C15 O5 -6.8(10) . . . . ?
V2 O4 C15 C16 174.9(4) . . . . ?
O5 C15 C16 O6 -8.5(7) . . . . ?
O4 C15 C16 O6 169.9(5) . . . . ?
O5 C15 C16 C23 -125.5(5) . . . . ?
O4 C15 C16 C23 52.9(6) . . . . ?
O5 C15 C16 C17 111.9(6) . . . . ?
O4 C15 C16 C17 -69.7(6) . . . . ?
O6 C16 C17 C18 -43.1(9) . . . . ?
C23 C16 C17 C18 75.9(9) . . . . ?
C15 C16 C17 C18 -163.4(8) . . . . ?
O6 C16 C17 C22 140.4(8) . . . . ?
C23 C16 C17 C22 -100.6(9) . . . . ?
C15 C16 C17 C22 20.1(10) . . . . ?
C22 C17 C18 C19 0.9(16) . . . . ?
C16 C17 C18 C19 -175.9(10) . . . . ?
C17 C18 C19 C20 -9(2) . . . . ?
C18 C19 C20 C21 14(2) . . . . ?
C19 C20 C21 C22 -12(2) . . . . ?
C20 C21 C22 C17 3(2) . . . . ?
C18 C17 C22 C21 2.1(16) . . . . ?
C16 C17 C22 C21 178.6(10) . . . . ?
O6 C16 C23 C28 -29.5(8) . . . . ?
C15 C16 C23 C28 89.1(7) . . . . ?
C17 C16 C23 C28 -149.9(6) . . . . ?
O6 C16 C23 C24 157.3(6) . . . . ?
C15 C16 C23 C24 -84.2(7) . . . . ?
C17 C16 C23 C24 36.8(8) . . . . ?
C28 C23 C24 C25 1.1(12) . . . . ?
C16 C23 C24 C25 174.6(8) . . . . ?
C23 C24 C25 C26 3.4(15) . . . . ?
C24 C25 C26 C27 -5.3(17) . . . . ?
C25 C26 C27 C28 2.6(16) . . . . ?
C24 C23 C28 C27 -3.9(11) . . . . ?
C16 C23 C28 C27 -177.3(7) . . . . ?
C26 C27 C28 C23 2.2(14) . . . . ?
V3 O8 C29 O7 -2.1(10) . . . . ?
V3 O8 C29 C30 179.8(4) . . . . ?
V2 O7 C29 O8 6.2(9) . . . . ?
V2 O7 C29 C30 -175.7(4) . . . . ?
O8 C29 C30 O9 173.3(5) . . . . ?
O7 C29 C30 O9 -5.0(8) . . . . ?
O8 C29 C30 C37 54.1(7) . . . . ?
O7 C29 C30 C37 -124.1(6) . . . . ?
O8 C29 C30 C31 -65.1(9) . . . . ?
O7 C29 C30 C31 116.7(8) . . . . ?
O9 C30 C31 C32 150.5(12) . . . . ?
C29 C30 C31 C32 29.6(15) . . . . ?
C37 C30 C31 C32 -90.6(13) . . . . ?
O9 C30 C31 C36 -25.8(14) . . . . ?
C29 C30 C31 C36 -146.7(11) . . . . ?
C37 C30 C31 C36 93.1(13) . . . . ?
C36 C31 C32 C33 -5(2) . . . . ?
C30 C31 C32 C33 179.0(13) . . . . ?
C31 C32 C33 C34 -3(3) . . . . ?
C32 C33 C34 C35 16(3) . . . . ?
C33 C34 C35 C36 -22(3) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
C30 C31 C36 C35 175.2(15) . . . . ?
C34 C35 C36 C31 15(3) . . . . ?
O9 C30 C37 C42 -27.9(10) . . . . ?
C29 C30 C37 C42 91.6(9) . . . . ?
C31 C30 C37 C42 -147.9(8) . . . . ?
O9 C30 C37 C38 159.0(8) . . . . ?
C29 C30 C37 C38 -81.5(10) . . . . ?
C31 C30 C37 C38 39.0(10) . . . . ?
C42 C37 C38 C39 1.5(15) . . . . ?
C30 C37 C38 C39 174.8(9) . . . . ?
C37 C38 C39 C40 2.6(18) . . . . ?
C38 C39 C40 C41 -6(2) . . . . ?
C39 C40 C41 C42 6(2) . . . . ?
C38 C37 C42 C41 -2.4(14) . . . . ?
C30 C37 C42 C41 -175.8(9) . . . . ?
C40 C41 C42 C37 -1.0(17) . . . . ?
V4 O11 C43 O10 6.4(10) . . . . ?
V4 O11 C43 C44 -174.8(5) . . . . ?
V3 O10 C43 O11 -4.0(10) . . . . ?
V3 O10 C43 C44 177.1(5) . . . . ?
O11 C43 C44 O12 -179.0(6) . . . . ?
O10 C43 C44 O12 -0.1(9) . . . . ?
O11 C43 C44 C45 63.1(8) . . . . ?
O10 C43 C44 C45 -118.0(7) . . . . ?
O11 C43 C44 C51X -62.8(8) . . . . ?
O10 C43 C44 C51X 116.1(7) . . . . ?
O11 C43 C44 C51 -62.8(8) . . . . ?
O10 C43 C44 C51 116.1(7) . . . . ?
O12 C44 C45 C46 179.7(7) . . . . ?
C43 C44 C45 C46 -64.0(9) . . . . ?
C51X C44 C45 C46 57.3(10) . . . . ?
C51 C44 C45 C46 57.3(10) . . . . ?
O12 C44 C45 C50 -6.1(11) . . . . ?
C43 C44 C45 C50 110.2(10) . . . . ?
C51X C44 C45 C50 -128.5(10) . . . . ?
C51 C44 C45 C50 -128.5(10) . . . . ?
C50 C45 C46 C47 5.0(13) . . . . ?
C44 C45 C46 C47 179.7(7) . . . . ?
C45 C46 C47 C48 -3.2(14) . . . . ?
C46 C47 C48 C49 2(2) . . . . ?
C47 C48 C49 C50 -3(2) . . . . ?
C46 C45 C50 C49 -5.6(17) . . . . ?
C44 C45 C50 C49 179.8(11) . . . . ?
C48 C49 C50 C45 5(2) . . . . ?
O12 C44 C51 C56 -90.9(8) . . . . ?
C43 C44 C51 C56 153.1(6) . . . . ?
C45 C44 C51 C56 32.7(10) . . . . ?
O12 C44 C51 C52 79.5(9) . . . . ?
C43 C44 C51 C52 -36.5(9) . . . . ?
C45 C44 C51 C52 -157.0(7) . . . . ?
C56 C51 C52 C53 -0.5(3) . . . . ?
C44 C51 C52 C53 -171.1(8) . . . . ?
C51 C52 C53 C54 -0.3(3) . . . . ?
C52 C53 C54 C55 0.7(7) . . . . ?
C53 C54 C55 C56 -0.3(8) . . . . ?
C52 C51 C56 C55 1.0(6) . . . . ?
C44 C51 C56 C55 171.7(8) . . . . ?
C54 C55 C56 C51 -0.6(8) . . . . ?
O12 C44 C51X C52X 79.5(9) . . . . ?
C43 C44 C51X C52X -36.5(9) . . . . ?
C45 C44 C51X C52X -157.0(7) . . . . ?
O12 C44 C51X C56X -150.2(14) . . . . ?
C43 C44 C51X C56X 93.8(14) . . . . ?
C45 C44 C51X C56X -26.6(16) . . . . ?
C56X C51X C52X C53X 45(3) . . . . ?
C44 C51X C52X C53X -176(2) . . . . ?
C51X C52X C53X C54X -28(5) . . . . ?
C52X C53X C54X C55X 0(5) . . . . ?
C53X C54X C55X C56X 1(5) . . . . ?
C52X C51X C56X C55X -40(2) . . . . ?
C44 C51X C56X C55X -178.2(18) . . . . ?
C54X C55X C56X C51X 23(4) . . . . ?
V5 O14 C57 O13 -4.0(8) . . . . ?
V5 O14 C57 C58 175.9(3) . . . . ?
V4 O13 C57 O14 -16.8(8) . . . . ?
V4 O13 C57 C58 163.3(4) . . . . ?
O14 C57 C58 O15 164.3(5) . . . . ?
O13 C57 C58 O15 -15.8(6) . . . . ?
O14 C57 C58 C59 46.5(6) . . . . ?
O13 C57 C58 C59 -133.6(5) . . . . ?
O14 C57 C58 C65 -76.7(6) . . . . ?
O13 C57 C58 C65 103.2(6) . . . . ?
O15 C58 C59 C60 159.6(6) . . . . ?
C65 C58 C59 C60 40.4(8) . . . . ?
C57 C58 C59 C60 -81.6(7) . . . . ?
O15 C58 C59 C64 -23.2(7) . . . . ?
C65 C58 C59 C64 -142.4(6) . . . . ?
C57 C58 C59 C64 95.7(7) . . . . ?
C64 C59 C60 C61 0.5(10) . . . . ?
C58 C59 C60 C61 177.8(6) . . . . ?
C59 C60 C61 C62 1.1(11) . . . . ?
C60 C61 C62 C63 -2.7(12) . . . . ?
C61 C62 C63 C64 2.7(13) . . . . ?
C60 C59 C64 C63 -0.5(10) . . . . ?
C58 C59 C64 C63 -177.8(6) . . . . ?
C62 C63 C64 C59 -1.1(11) . . . . ?
O15 C58 C65 C66 104.7(8) . . . . ?
C59 C58 C65 C66 -136.3(8) . . . . ?
C57 C58 C65 C66 -15.0(10) . . . . ?
O15 C58 C65 C70 -71.1(7) . . . . ?
C59 C58 C65 C70 47.8(8) . . . . ?
C57 C58 C65 C70 169.1(6) . . . . ?
C70 C65 C66 C67 2.0(15) . . . . ?
C58 C65 C66 C67 -173.9(10) . . . . ?
C65 C66 C67 C68 -2.9(19) . . . . ?
C66 C67 C68 C69 1.6(19) . . . . ?
C67 C68 C69 C70 0.6(15) . . . . ?
C66 C65 C70 C69 0.1(12) . . . . ?
C58 C65 C70 C69 176.2(7) . . . . ?
C68 C69 C70 C65 -1.5(13) . . . . ?
V5 O17 C71 O16 -6.7(10) . . . . ?
V5 O17 C71 C72 172.2(4) . . . . ?
V4 O16 C71 O17 -13.7(9) . . . . ?
V4 O16 C71 C72 167.4(4) . . . . ?
O17 C71 C72 O18 -4.9(8) . . . . ?
O16 C71 C72 O18 174.1(6) . . . . ?
O17 C71 C72 C73 115.3(6) . . . . ?
O16 C71 C72 C73 -65.7(7) . . . . ?
O17 C71 C72 C79 -121.3(6) . . . . ?
O16 C71 C72 C79 57.7(8) . . . . ?
O18 C72 C73 C78 133.1(12) . . . . ?
C79 C72 C73 C78 -107.4(12) . . . . ?
C71 C72 C73 C78 13.0(14) . . . . ?
O18 C72 C73 C74 -37.5(9) . . . . ?
C79 C72 C73 C74 82.1(9) . . . . ?
C71 C72 C73 C74 -157.5(8) . . . . ?
C78 C73 C74 C75 8.6(17) . . . . ?
C72 C73 C74 C75 -179.7(9) . . . . ?
C73 C74 C75 C76 -3(2) . . . . ?
C74 C75 C76 C77 -3(2) . . . . ?
C75 C76 C77 C78 4(3) . . . . ?
C74 C73 C78 C77 -8(2) . . . . ?
C72 C73 C78 C77 -178.7(14) . . . . ?
C76 C77 C78 C73 2(3) . . . . ?
O18 C72 C79 C80 -20.2(8) . . . . ?
C73 C72 C79 C80 -140.1(7) . . . . ?
C71 C72 C79 C80 96.5(7) . . . . ?
O18 C72 C79 C84 162.7(5) . . . . ?
C73 C72 C79 C84 42.8(8) . . . . ?
C71 C72 C79 C84 -80.5(7) . . . . ?
C84 C79 C80 C81 -3.2(12) . . . . ?
C72 C79 C80 C81 179.7(7) . . . . ?
C79 C80 C81 C82 4.7(15) . . . . ?
C80 C81 C82 C83 -4.0(15) . . . . ?
C81 C82 C83 C84 1.8(13) . . . . ?
C80 C79 C84 C83 0.9(9) . . . . ?
C72 C79 C84 C83 178.0(5) . . . . ?
C82 C83 C84 C79 -0.2(10) . . . . ?
V5 O19 C85 O20 0.2(9) . . . . ?
V5 O19 C85 C86 179.2(4) . . . . ?
V6 O20 C85 O19 0.8(9) . . . . ?
V6 O20 C85 C86 -178.2(4) . . . . ?
O19 C85 C86 O21 -167.6(6) . . . . ?
O20 C85 C86 O21 11.6(8) . . . . ?
O19 C85 C86 C93 72.1(9) . . . . ?
O20 C85 C86 C93 -108.7(8) . . . . ?
O19 C85 C86 C87 -51.6(8) . . . . ?
O20 C85 C86 C87 127.5(6) . . . . ?
O21 C86 C87 C92 -147.7(7) . . . . ?
C93 C86 C87 C92 -27.4(10) . . . . ?
C85 C86 C87 C92 94.8(8) . . . . ?
O21 C86 C87 C88 34.2(9) . . . . ?
C93 C86 C87 C88 154.5(8) . . . . ?
C85 C86 C87 C88 -83.3(9) . . . . ?
C92 C87 C88 C89 3.0(14) . . . . ?
C86 C87 C88 C89 -178.9(8) . . . . ?
C87 C88 C89 C90 -2.8(15) . . . . ?
C88 C89 C90 C91 0.9(17) . . . . ?
C89 C90 C91 C92 0.7(18) . . . . ?
C90 C91 C92 C87 -0.5(16) . . . . ?
C88 C87 C92 C91 -1.3(14) . . . . ?
C86 C87 C92 C91 -179.4(8) . . . . ?
O21 C86 C93 C98 40.4(14) . . . . ?
C87 C86 C93 C98 -79.2(14) . . . . ?
C85 C86 C93 C98 161.2(11) . . . . ?
O21 C86 C93 C94 -126.1(14) . . . . ?
C87 C86 C93 C94 114.3(15) . . . . ?
C85 C86 C93 C94 -5.4(17) . . . . ?
C98 C93 C94 C95 13(3) . . . . ?
C86 C93 C94 C95 -179.3(16) . . . . ?
C93 C94 C95 C96 -4(3) . . . . ?
C94 C95 C96 C97 -4(3) . . . . ?
C95 C96 C97 C98 3(3) . . . . ?
C94 C93 C98 C97 -15(2) . . . . ?
C86 C93 C98 C97 177.1(12) . . . . ?
C96 C97 C98 C93 8(3) . . . . ?
V7 O23 C99 O22 9.9(12) . . . . ?
V7 O23 C99 C100 -171.3(5) . . . . ?
V6 O22 C99 O23 -0.3(11) . . . . ?
V6 O22 C99 C100 -179.1(4) . . . . ?
O23 C99 C100 O24 24.4(9) . . . . ?
O22 C99 C100 O24 -156.6(6) . . . . ?
O23 C99 C100 C107 -94.5(7) . . . . ?
O22 C99 C100 C107 84.4(7) . . . . ?
O23 C99 C100 C101 140.6(6) . . . . ?
O22 C99 C100 C101 -40.4(8) . . . . ?
O24 C100 C101 C102 -150.4(6) . . . . ?
C99 C100 C101 C102 92.8(7) . . . . ?
C107 C100 C101 C102 -29.7(9) . . . . ?
O24 C100 C101 C106 34.2(8) . . . . ?
C99 C100 C101 C106 -82.7(7) . . . . ?
C107 C100 C101 C106 154.8(6) . . . . ?
C106 C101 C102 C103 -2.5(10) . . . . ?
C100 C101 C102 C103 -178.0(6) . . . . ?
C101 C102 C103 C104 1.9(11) . . . . ?
C102 C103 C104 C105 -0.1(12) . . . . ?
C103 C104 C105 C106 -1.0(13) . . . . ?
C104 C105 C106 C101 0.4(13) . . . . ?
C102 C101 C106 C105 1.4(11) . . . . ?
C100 C101 C106 C105 177.0(7) . . . . ?
O24 C100 C107 C108 -144.6(7) . . . . ?
C99 C100 C107 C108 -26.2(9) . . . . ?
C101 C100 C107 C108 95.8(8) . . . . ?
O24 C100 C107 C112 35.2(9) . . . . ?
C99 C100 C107 C112 153.6(6) . . . . ?
C101 C100 C107 C112 -84.4(8) . . . . ?
C112 C107 C108 C109 -3.4(13) . . . . ?
C100 C107 C108 C109 176.4(8) . . . . ?
C107 C108 C109 C110 1.7(15) . . . . ?
C108 C109 C110 C111 3.3(16) . . . . ?
C109 C110 C111 C112 -6.1(16) . . . . ?
C110 C111 C112 C107 4.3(15) . . . . ?
C108 C107 C112 C111 0.5(12) . . . . ?
C100 C107 C112 C111 -179.3(8) . . . . ?
V7 O26 C113 O25 4.1(13) . . . . ?
V7 O26 C113 C114 -175.7(6) . . . . ?
V6 O25 C113 O26 8.5(13) . . . . ?
V6 O25 C113 C114 -171.7(6) . . . . ?
O26 C113 C114 O27 -169.0(9) . . . . ?
O25 C113 C114 O27 11.2(13) . . . . ?
O26 C113 C114 C121 -53.4(11) . . . . ?
O25 C113 C114 C121 126.8(8) . . . . ?
O26 C113 C114 C115 67.0(11) . . . . ?
O25 C113 C114 C115 -112.8(10) . . . . ?
O27 C114 C115 C120 -125.9(15) . . . . ?
C113 C114 C115 C120 -4.4(18) . . . . ?
C121 C114 C115 C120 112.6(15) . . . . ?
O27 C114 C115 C116 45.5(16) . . . . ?
C113 C114 C115 C116 166.9(13) . . . . ?
C121 C114 C115 C116 -76.1(15) . . . . ?
C120 C115 C116 C117 -3(3) . . . . ?
C114 C115 C116 C117 -175.1(17) . . . . ?
C115 C116 C117 C118 -13(4) . . . . ?
C116 C117 C118 C119 21(4) . . . . ?
C117 C118 C119 C120 -14(3) . . . . ?
C116 C115 C120 C119 9(3) . . . . ?
C114 C115 C120 C119 -179.5(13) . . . . ?
C118 C119 C120 C115 0(3) . . . . ?
O27 C114 C121 C122 29.0(13) . . . . ?
C113 C114 C121 C122 -86.8(11) . . . . ?
C115 C114 C121 C122 153.2(10) . . . . ?
O27 C114 C121 C126 -158.4(10) . . . . ?
C113 C114 C121 C126 85.8(11) . . . . ?
C115 C114 C121 C126 -34.1(13) . . . . ?
C126 C121 C122 C123 3.3(17) . . . . ?
C114 C121 C122 C123 176.2(11) . . . . ?
C121 C122 C123 C124 -5(2) . . . . ?
C122 C123 C124 C125 6(2) . . . . ?
C123 C124 C125 C126 -4.6(19) . . . . ?
C122 C121 C126 C125 -2.3(16) . . . . ?
C114 C121 C126 C125 -175.0(10) . . . . ?
C124 C125 C126 C121 3.0(17) . . . . ?
V8 O29 C127 O28 5.0(17) . . . . ?
V8 O29 C127 C128 175.9(7) . . . . ?
V7 O28 C127 O29 -9.0(17) . . . . ?
V7 O28 C127 C128 179.6(7) . . . . ?
O29 C127 C128 O30 -128.9(14) . . . . ?
O28 C127 C128 O30 43.2(16) . . . . ?
O29 C127 C128 C35X 113.0(13) . . . . ?
O28 C127 C128 C35X -74.9(13) . . . . ?
O29 C127 C128 C135 137.0(13) . . . . ?
O28 C127 C128 C135 -50.8(15) . . . . ?
O29 C127 C128 C129 2.5(17) . . . . ?
O28 C127 C128 C129 174.7(13) . . . . ?
O29 C127 C128 O30X 22.0(15) . . . . ?
O28 C127 C128 O30X -165.8(12) . . . . ?
O29 C127 C128 C29X -91.5(12) . . . . ?
O28 C127 C128 C29X 80.7(12) . . . . ?
O30 C128 C129 C130 -95.9(19) . . . . ?
C135 C128 C129 C130 3(2) . . . . ?
C127 C128 C129 C130 136.7(14) . . . . ?
O30 C128 C129 C134 58.4(18) . . . . ?
C135 C128 C129 C134 157.4(14) . . . . ?
C127 C128 C129 C134 -69.1(16) . . . . ?
C134 C129 C130 C131 0.0(3) . . . . ?
C128 C129 C130 C131 153.1(19) . . . . ?
C129 C130 C131 C132 0.1(3) . . . . ?
C130 C131 C132 C133 -0.2(7) . . . . ?
C131 C132 C133 C134 0.3(9) . . . . ?
C132 C133 C134 C129 -0.2(9) . . . . ?
C130 C129 C134 C133 0.0(7) . . . . ?
C128 C129 C134 C133 -155.3(17) . . . . ?
O30 C128 C135 C136 -81(2) . . . . ?
C129 C128 C135 C136 161.5(18) . . . . ?
C127 C128 C135 C136 27(2) . . . . ?
O30 C128 C135 C140 83.3(14) . . . . ?
C129 C128 C135 C140 -34.1(17) . . . . ?
C127 C128 C135 C140 -168.7(11) . . . . ?
C140 C135 C136 C137 -0.1(3) . . . . ?
C128 C135 C136 C137 163(2) . . . . ?
C135 C136 C137 C138 0.0(3) . . . . ?
C136 C137 C138 C139 -0.3(7) . . . . ?
C137 C138 C139 C140 0.6(10) . . . . ?
C136 C135 C140 C139 0.4(7) . . . . ?
C128 C135 C140 C139 -167.3(16) . . . . ?
C138 C139 C140 C135 -0.7(10) . . . . ?
C35X C128 O30X C40X -32.4(8) . . . . ?
C127 C128 O30X C40X 70.1(11) . . . . ?
C29X C128 O30X C40X -174.0(12) . . . . ?
C35X C128 C29X C34X -144.9(16) . . . . ?
O30X C128 C29X C34X -38.8(16) . . . . ?
C127 C128 C29X C34X 73.8(14) . . . . ?
C35X C128 C29X C30X 48(2) . . . . ?
O30X C128 C29X C30X 154.5(13) . . . . ?
C127 C128 C29X C30X -92.9(14) . . . . ?
C34X C29X C30X C31X 0.1(3) . . . . ?
C128 C29X C30X C31X 167.9(17) . . . . ?
C29X C30X C31X C32X 0.0(3) . . . . ?
C30X C31X C32X C33X -0.1(7) . . . . ?
C31X C32X C33X C34X -0.1(9) . . . . ?
C30X C29X C34X C33X -0.3(7) . . . . ?
C128 C29X C34X C33X -167.3(18) . . . . ?
C32X C33X C34X C29X 0.3(9) . . . . ?
O30X C128 C35X C36X 174(3) . . . . ?
C127 C128 C35X C36X 70(3) . . . . ?
C29X C128 C35X C36X -73(4) . . . . ?
O30X C128 C35X C40X 40.4(11) . . . . ?
C127 C128 C35X C40X -64.2(10) . . . . ?
C29X C128 C35X C40X 153.0(16) . . . . ?
C40X C35X C36X C37X 0.1(3) . . . . ?
C128 C35X C36X C37X -130(3) . . . . ?
C35X C36X C37X C38X 0.2(3) . . . . ?
C36X C37X C38X C39X -0.5(7) . . . . ?
C37X C38X C39X C40X 0.4(10) . . . . ?
C38X C39X C40X C35X 0.0(11) . . . . ?
C38X C39X C40X O30X -154(3) . . . . ?
C36X C35X C40X C39X -0.2(8) . . . . ?
C128 C35X C40X C39X 158.7(14) . . . . ?
C36X C35X C40X O30X 166.9(12) . . . . ?
C128 C35X C40X O30X -34.2(8) . . . . ?
C128 O30X C40X C39X -167(3) . . . . ?
C128 O30X C40X C35X 34.5(8) . . . . ?
V1 O32 C142 O31 -11.6(9) . . . . ?
V1 O32 C142 C143 169.2(4) . . . . ?
V8 O31 C142 O32 -6.2(9) . . . . ?
V8 O31 C142 C143 173.0(4) . . . . ?
O32 C142 C143 O33 -14.1(8) . . . . ?
O31 C142 C143 O33 166.6(6) . . . . ?
O32 C142 C143 C144 103.9(7) . . . . ?
O31 C142 C143 C144 -75.4(7) . . . . ?
O32 C142 C143 C150 -133.3(7) . . . . ?
O31 C142 C143 C150 47.5(9) . . . . ?
O33 C143 C144 C149 -41.6(11) . . . . ?
C150 C143 C144 C149 78.8(10) . . . . ?
C142 C143 C144 C149 -159.4(9) . . . . ?
O33 C143 C144 C145 138.5(9) . . . . ?
C150 C143 C144 C145 -101.1(10) . . . . ?
C142 C143 C144 C145 20.7(11) . . . . ?
C149 C144 C145 C146 4.4(17) . . . . ?
C143 C144 C145 C146 -175.7(10) . . . . ?
C144 C145 C146 C147 -5(2) . . . . ?
C145 C146 C147 C148 0(3) . . . . ?
C146 C147 C148 C149 5(3) . . . . ?
C145 C144 C149 C148 0.4(18) . . . . ?
C143 C144 C149 C148 -179.5(12) . . . . ?
C147 C148 C149 C144 -5(3) . . . . ?
O33 C143 C150 C155 -24.1(9) . . . . ?
C144 C143 C150 C155 -144.0(7) . . . . ?
C142 C143 C150 C155 94.2(8) . . . . ?
O33 C143 C150 C151 156.4(7) . . . . ?
C144 C143 C150 C151 36.6(9) . . . . ?
C142 C143 C150 C151 -85.3(8) . . . . ?
C155 C150 C151 C152 -1.7(12) . . . . ?
C143 C150 C151 C152 177.8(7) . . . . ?
C150 C151 C152 C153 1.8(13) . . . . ?
C151 C152 C153 C154 -1.0(17) . . . . ?
C152 C153 C154 C155 0(2) . . . . ?
C151 C150 C155 C154 0.6(12) . . . . ?
C143 C150 C155 C154 -178.9(8) . . . . ?
C153 C154 C155 C150 0.3(17) . . . . ?
V1 O35 C156 O34 -16.5(9) . . . . ?
V1 O35 C156 C157 165.6(4) . . . . ?
V8 O34 C156 O35 -0.5(9) . . . . ?
V8 O34 C156 C157 177.5(4) . . . . ?
O35 C156 C157 O36 176.5(5) . . . . ?
O34 C156 C157 O36 -1.7(7) . . . . ?
O35 C156 C157 C164 58.0(7) . . . . ?
O34 C156 C157 C164 -120.1(6) . . . . ?
O35 C156 C157 C158 -64.9(7) . . . . ?
O34 C156 C157 C158 116.9(6) . . . . ?
O36 C157 C158 C163 109.8(7) . . . . ?
C156 C157 C158 C163 -9.9(9) . . . . ?
C164 C157 C158 C163 -129.4(7) . . . . ?
O36 C157 C158 C159 -65.1(9) . . . . ?
C156 C157 C158 C159 175.3(8) . . . . ?
C164 C157 C158 C159 55.7(9) . . . . ?
C163 C158 C159 C160 -2.0(16) . . . . ?
C157 C158 C159 C160 173.1(10) . . . . ?
C158 C159 C160 C161 0.6(19) . . . . ?
C159 C160 C161 C162 0.8(17) . . . . ?
C160 C161 C162 C163 -0.6(14) . . . . ?
C159 C158 C163 C162 2.2(12) . . . . ?
C157 C158 C163 C162 -172.7(7) . . . . ?
C161 C162 C163 C158 -0.9(13) . . . . ?
O36 C157 C164 C165 163.5(5) . . . . ?
C156 C157 C164 C165 -78.2(7) . . . . ?
C158 C157 C164 C165 43.9(7) . . . . ?
O36 C157 C164 C169 -18.4(7) . . . . ?
C156 C157 C164 C169 99.9(6) . . . . ?
C158 C157 C164 C169 -138.0(5) . . . . ?
C169 C164 C165 C166 1.4(8) . . . . ?
C157 C164 C165 C166 179.4(5) . . . . ?
C164 C165 C166 C167 -1.2(9) . . . . ?
C165 C166 C167 C168 0.5(9) . . . . ?
C166 C167 C168 C169 0.1(10) . . . . ?
C167 C168 C169 C164 0.0(10) . . . . ?
C165 C164 C169 C168 -0.7(9) . . . . ?
C157 C164 C169 C168 -178.9(5) . . . . ?
V1 O37 C170 C171 127.5(6) . . . . ?
V2 O37 C170 C171 -71.4(7) . . . . ?
O37 C170 C171 Na1X -38.5(9) . . . . ?
V2 O38 C172 C173 137.9(5) . . . . ?
V1 O38 C172 C173 -87.1(6) . . . . ?
V4 O39 C174 C175 120.3(6) . . . . ?
V3 O39 C174 C175 -71.7(8) . . . . ?
V3 O40 C176 C177 138.2(5) . . . . ?
V4 O40 C176 C177 -84.0(7) . . . . ?
V5 O41 C178 C179 -91.3(6) . . . . ?
V6 O41 C178 C179 126.5(5) . . . . ?
V6 O42 C180 C81X 81(2) . . . . ?
V5 O42 C180 C81X -88(2) . . . . ?
V6 O42 C180 C181 -75.5(18) . . . . ?
V5 O42 C180 C181 115.8(16) . . . . ?
V8 O43 C182 C183 -87.4(7) . . . . ?
V7 O43 C182 C183 127.8(6) . . . . ?
V7 O44 C184 C185 116.4(15) . . . . ?
V8 O44 C184 C185 -94.5(18) . . . . ?
V7 O44 C84X C85X -83.2(19) . . . . ?
V8 O44 C84X C85X 127.0(13) . . . . ?
