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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/7/71/52/7715257.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_7715257
loop_
_publ_author_name
'Glenister, Mollie A.'
'Frese, Josef W. A.'
'Elsegood, Mark R. J.'
'Canaj, Angelos B.'
'Brechin, Euan K.'
'Redshaw, Carl'
_publ_section_title
;
 Reaction of Ph₂C(X)(CO₂H) (X = OH, NH₂)
 with [VO(OR)₃] (R = Et, nPr): structure, magnetic
 susceptibility and ROP capability.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5351
_journal_page_last               5355
_journal_paper_doi               10.1039/d4dt00078a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C192 H188 Na0.45 O48 V8, 6.38(C2 H3 N)'
_chemical_formula_sum            'C204.77 H207.15 N6.38 Na0.45 O48 V8'
_chemical_formula_weight         3943.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-22 deposited with the CCDC.	2024-02-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1170(12)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.4100(2)
_cell_length_b                   19.24118(15)
_cell_length_c                   25.4130(3)
_cell_measurement_reflns_used    68244
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.85
_cell_measurement_theta_min      2.23
_cell_volume                     9765.95(18)
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
; 
Rigaku 007HF equipped with Varimax confocal mirrors and 
an AFC11 goniometer and HyPix 6000 detector
;
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_collimation    0.3
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            171151
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.071
_diffrn_reflns_theta_max         67.071
_diffrn_reflns_theta_min         2.323
_diffrn_source                   'Rotating-anode X-ray tube'
_exptl_absorpt_coefficient_mu    3.743
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.174
_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            'dark orange'
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             4107
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1464
_refine_ls_number_reflns         17412
_refine_ls_number_restraints     1819
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1427P)²+9.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2190
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14474
_reflns_number_total             17412
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00078a2.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 7715254--7715261.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715257
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.400
_shelx_estimated_absorpt_t_max   0.706
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 1.02675(3) -0.18885(3) 0.09075(3) 0.04045(17) Uani 1 1 d . . . . .
V2 V 0.91236(3) -0.07746(3) 0.10542(3) 0.04084(17) Uani 1 1 d . . . . .
V3 V 0.84924(3) 0.05957(3) 0.05844(2) 0.03742(16) Uani 1 1 d . . . . .
V4 V 0.87957(3) 0.17860(3) -0.02772(3) 0.04226(17) Uani 1 1 d . . . . .
O1 O 1.04160(13) -0.18194(14) 0.17463(11) 0.0488(6) Uani 1 1 d . . . . .
O2 O 0.97084(13) -0.10176(15) 0.18513(10) 0.0487(6) Uani 1 1 d . . . . .
C1 C 1.01673(19) -0.1455(2) 0.20338(16) 0.0479(9) Uani 1 1 d . . . . .
C2 C 1.0446(2) -0.1591(3) 0.26754(17) 0.0592(11) Uani 1 1 d . . . . .
O3 O 1.10877(17) -0.1897(2) 0.28228(13) 0.0754(10) Uani 1 1 d . . . . .
H3 H 1.123815 -0.182542 0.256460 0.113 Uiso 1 1 calc R U . . .
C3 C 0.9972(3) -0.2090(3) 0.2812(2) 0.0702(13) Uani 1 1 d . . . . .
C4 C 1.0224(4) -0.2529(4) 0.3276(3) 0.099(2) Uani 1 1 d . . . . .
H4 H 1.068558 -0.250583 0.350518 0.118 Uiso 1 1 calc R U . . .
C5 C 0.9815(5) -0.3000(4) 0.3410(3) 0.115(3) Uani 1 1 d . . . . .
H5 H 0.999808 -0.329208 0.373000 0.139 Uiso 1 1 calc R U . . .
C6 C 0.9138(5) -0.3049(4) 0.3079(4) 0.116(3) Uani 1 1 d . . . . .
H6 H 0.885821 -0.336831 0.317481 0.139 Uiso 1 1 calc R U . . .
C7 C 0.8878(4) -0.2632(4) 0.2613(3) 0.107(2) Uani 1 1 d . . . . .
H7 H 0.841893 -0.267138 0.238137 0.128 Uiso 1 1 calc R U . . .
C8 C 0.9277(3) -0.2158(3) 0.2478(2) 0.0821(16) Uani 1 1 d . . . . .
H8 H 0.908628 -0.186903 0.215692 0.099 Uiso 1 1 calc R U . . .
C9 C 1.0534(3) -0.0899(3) 0.29986(18) 0.0693(13) Uani 1 1 d . . . . .
C10 C 1.1145(4) -0.0559(4) 0.3176(3) 0.098(2) Uani 1 1 d . . . . .
H10 H 1.150852 -0.075397 0.309595 0.118 Uiso 1 1 calc R U . . .
C11 C 1.1232(5) 0.0059(5) 0.3469(4) 0.127(3) Uani 1 1 d . . . . .
H11 H 1.165539 0.028437 0.359785 0.152 Uiso 1 1 calc R U . . .
C12 C 1.0702(6) 0.0344(5) 0.3571(4) 0.140(4) Uani 1 1 d . . . . .
H12 H 1.076267 0.076544 0.377761 0.168 Uiso 1 1 calc R U . . .
C13 C 1.0081(5) 0.0030(4) 0.3380(3) 0.126(3) Uani 1 1 d . . . . .
H13 H 0.971215 0.024032 0.344179 0.151 Uiso 1 1 calc R U . . .
C14 C 1.0005(4) -0.0600(4) 0.3094(3) 0.0945(19) Uani 1 1 d . . . . .
H14 H 0.958158 -0.082518 0.296394 0.113 Uiso 1 1 calc R U . . .
O4 O 0.94082(13) -0.24425(13) 0.07348(11) 0.0464(6) Uani 1 1 d . . . . .
O5 O 0.87104(13) -0.17381(13) 0.09617(11) 0.0465(6) Uani 1 1 d . . . . .
C15 C 0.88749(19) -0.23191(19) 0.08206(15) 0.0435(8) Uani 1 1 d . . . . .
C16 C 0.8374(2) -0.2914(2) 0.07546(19) 0.0515(9) Uani 1 1 d . . . . .
O6 O 0.77685(16) -0.26335(17) 0.07711(18) 0.0722(9) Uani 1 1 d . . . . .
H6A H 0.785596 -0.230914 0.100789 0.108 Uiso 1 1 calc R U . . .
C17 C 0.8661(2) -0.3449(2) 0.12308(18) 0.0545(10) Uani 1 1 d . . . . .
C18 C 0.9334(2) -0.3615(2) 0.14710(19) 0.0609(11) Uani 1 1 d . . . . .
H18 H 0.964937 -0.337338 0.135526 0.073 Uiso 1 1 calc R U . . .
C19 C 0.9552(3) -0.4129(3) 0.1879(2) 0.0719(13) Uani 1 1 d . . . . .
H19 H 1.001559 -0.423654 0.203841 0.086 Uiso 1 1 calc R U . . .
C20 C 0.9101(3) -0.4488(3) 0.2056(3) 0.0907(18) Uani 1 1 d . . . . .
H20 H 0.925333 -0.483648 0.233809 0.109 Uiso 1 1 calc R U . . .
C21 C 0.8425(3) -0.4330(4) 0.1814(3) 0.096(2) Uani 1 1 d . . . . .
H21 H 0.811135 -0.457645 0.192879 0.115 Uiso 1 1 calc R U . . .
C22 C 0.8205(3) -0.3817(3) 0.1407(2) 0.0774(15) Uani 1 1 d . . . . .
H22 H 0.774053 -0.371340 0.124595 0.093 Uiso 1 1 calc R U . . .
C23 C 0.82134(19) -0.3251(2) 0.01732(18) 0.0510(9) Uani 1 1 d . . . . .
C24 C 0.8573(2) -0.3792(3) 0.00821(19) 0.0645(12) Uani 1 1 d . . . . .
H24 H 0.894482 -0.396378 0.038817 0.077 Uiso 1 1 calc R U . . .
C25 C 0.8413(3) -0.4096(3) -0.0441(2) 0.0796(15) Uani 1 1 d . . . . .
H25 H 0.867375 -0.447097 -0.049323 0.096 Uiso 1 1 calc R U . . .
C26 C 0.7872(3) -0.3852(3) -0.0888(2) 0.0856(17) Uani 1 1 d . . . . .
H26 H 0.775575 -0.406502 -0.124824 0.103 Uiso 1 1 calc R U . . .
C27 C 0.7505(3) -0.3307(3) -0.0815(3) 0.0890(18) Uani 1 1 d . . . . .
H27 H 0.713571 -0.313741 -0.112438 0.107 Uiso 1 1 calc R U . . .
C28 C 0.7675(3) -0.2998(3) -0.0282(2) 0.0768(15) Uani 1 1 d . . . . .
H28 H 0.742284 -0.261508 -0.023112 0.092 Uiso 1 1 calc R U . . .
O7 O 0.84112(13) -0.06559(14) 0.14460(11) 0.0477(6) Uani 1 1 d . U . . .
O8 O 0.79330(13) 0.03570(14) 0.10800(11) 0.0460(6) Uani 1 1 d . U . . .
C29 C 0.80070(19) -0.0166(2) 0.13932(16) 0.0477(8) Uani 1 1 d . U . . .
C30 C 0.7569(8) -0.0290(5) 0.1749(5) 0.0544(15) Uani 0.565(8) 1 d D U P A 1
O9 O 0.7676(6) -0.0991(4) 0.1970(4) 0.074(2) Uani 0.565(8) 1 d D U P A 1
H9 H 0.791204 -0.120972 0.182338 0.112 Uiso 0.565(8) 1 calc R U P A 1
C31 C 0.6821(2) -0.0215(3) 0.13941(19) 0.0624(10) Uani 1 1 d . U . . .
C32 C 0.6584(2) -0.0450(3) 0.0843(2) 0.0647(11) Uani 1 1 d . U . . .
H32 H 0.689430 -0.056593 0.066802 0.078 Uiso 1 1 calc R U . . .
C33 C 0.5908(3) -0.0521(3) 0.0542(2) 0.0713(12) Uani 1 1 d . U . . .
H33 H 0.576039 -0.068956 0.016553 0.086 Uiso 1 1 calc R U . . .
C34 C 0.5451(3) -0.0353(3) 0.0780(2) 0.0805(14) Uani 1 1 d . U . . .
H34 H 0.498569 -0.041416 0.057642 0.097 Uiso 1 1 calc R U . . .
C35 C 0.5675(3) -0.0091(4) 0.1322(3) 0.101(2) Uani 1 1 d . U . . .
H35 H 0.536110 0.004612 0.148782 0.121 Uiso 1 1 calc R U . . .
C36 C 0.6349(3) -0.0028(4) 0.1622(3) 0.0920(18) Uani 1 1 d . U . . .
H36 H 0.649464 0.014981 0.199565 0.110 Uiso 1 1 calc R U . . .
C37 C 0.7796(5) 0.0253(5) 0.2213(4) 0.0610(18) Uani 0.565(8) 1 d D U P A 1
C38 C 0.7620(6) 0.0933(6) 0.2099(5) 0.070(2) Uani 0.565(8) 1 d D U P A 1
H38 H 0.735427 0.106466 0.172488 0.084 Uiso 0.565(8) 1 calc R U P A 1
C39 C 0.7822(5) 0.1446(6) 0.2523(5) 0.082(2) Uani 0.565(8) 1 d D U P A 1
H39 H 0.771649 0.192182 0.243503 0.099 Uiso 0.565(8) 1 calc R U P A 1
C40 C 0.8180(12) 0.1237(8) 0.3074(6) 0.091(3) Uani 0.565(8) 1 d D U P A 1
H40 H 0.827871 0.156660 0.337132 0.110 Uiso 0.565(8) 1 calc R U P A 1
C41 C 0.8400(6) 0.0538(7) 0.3199(4) 0.095(3) Uani 0.565(8) 1 d D U P A 1
H41 H 0.867732 0.040305 0.356967 0.114 Uiso 0.565(8) 1 calc R U P A 1
C42 C 0.8194(5) 0.0057(7) 0.2759(4) 0.078(2) Uani 0.565(8) 1 d D U P A 1
H42 H 0.832742 -0.041434 0.283332 0.094 Uiso 0.565(8) 1 calc R U P A 1
C30X C 0.7556(11) -0.0105(7) 0.1767(6) 0.0597(18) Uani 0.435(8) 1 d D U P A 2
O9X O 0.7742(7) -0.0700(6) 0.2134(5) 0.066(2) Uani 0.435(8) 1 d D U P A 2
H9X H 0.806850 -0.059713 0.242657 0.099 Uiso 0.435(8) 1 calc R U P A 2
C37X C 0.7696(9) 0.0553(8) 0.2119(5) 0.071(2) Uani 0.435(8) 1 d D U P A 2
C38X C 0.7442(9) 0.1187(7) 0.1879(6) 0.078(3) Uani 0.435(8) 1 d D U P A 2
H38X H 0.718237 0.120787 0.148764 0.093 Uiso 0.435(8) 1 calc R U P A 2
C39X C 0.7560(8) 0.1811(8) 0.2206(6) 0.092(3) Uani 0.435(8) 1 d D U P A 2
H39X H 0.737654 0.224266 0.204005 0.110 Uiso 0.435(8) 1 calc R U P A 2
C40X C 0.7965(8) 0.1761(8) 0.2789(5) 0.097(3) Uani 0.435(8) 1 d D U P A 2
H40X H 0.804005 0.216119 0.302247 0.116 Uiso 0.435(8) 1 calc R U P A 2
C41X C 0.8256(17) 0.1116(10) 0.3025(8) 0.092(4) Uani 0.435(8) 1 d D U P A 2
H41X H 0.855478 0.108787 0.340558 0.110 Uiso 0.435(8) 1 calc R U P A 2
C42X C 0.8096(7) 0.0528(8) 0.2686(5) 0.078(3) Uani 0.435(8) 1 d D U P A 2
H42X H 0.826779 0.009139 0.284921 0.094 Uiso 0.435(8) 1 calc R U P A 2
O10 O 0.75818(12) 0.08375(14) -0.00019(11) 0.0462(6) Uani 1 1 d . . . . .
O11 O 0.77937(13) 0.16570(15) -0.05326(11) 0.0520(7) Uani 1 1 d . . . . .
C43 C 0.74105(18) 0.1278(2) -0.03894(16) 0.0436(8) Uani 1 1 d . . . . .
C44 C 0.66553(19) 0.1367(2) -0.07434(18) 0.0567(10) Uani 1 1 d . . . . .
O12 O 0.65837(17) 0.18776(19) -0.11649(14) 0.0713(9) Uani 1 1 d . . . . .
H12A H 0.671300 0.226431 -0.101085 0.107 Uiso 1 1 calc R U . . .
C45 C 0.6251(2) 0.1576(3) -0.03787(19) 0.0671(13) Uani 1 1 d . . . . .
C46 C 0.5704(3) 0.1995(5) -0.0607(3) 0.113(3) Uani 1 1 d . . . . .
H46 H 0.561003 0.217872 -0.097464 0.136 Uiso 1 1 calc R U . . .
C47 C 0.5288(4) 0.2157(6) -0.0324(3) 0.140(4) Uani 1 1 d . . . . .
H47 H 0.490503 0.243747 -0.050296 0.168 Uiso 1 1 calc R U . . .
C48 C 0.5418(3) 0.1918(5) 0.0219(3) 0.122(3) Uani 1 1 d . . . . .
H48 H 0.514520 0.205773 0.042399 0.147 Uiso 1 1 calc R U . . .
C49 C 0.5949(3) 0.1474(4) 0.0457(3) 0.0903(19) Uani 1 1 d . . . . .
H49 H 0.603099 0.128151 0.082036 0.108 Uiso 1 1 calc R U . . .
C50 C 0.6368(2) 0.1306(3) 0.0159(2) 0.0717(14) Uani 1 1 d . . . . .
H50 H 0.673793 0.100317 0.032549 0.086 Uiso 1 1 calc R U . . .
C51 C 0.6395(2) 0.0686(3) -0.10571(18) 0.0596(11) Uani 1 1 d . . . . .
C52 C 0.6304(3) 0.0611(3) -0.1619(2) 0.0789(15) Uani 1 1 d . . . . .
H52 H 0.639114 0.099070 -0.182137 0.095 Uiso 1 1 calc R U . . .
C53 C 0.6083(3) -0.0021(4) -0.1892(2) 0.0905(18) Uani 1 1 d . . . . .
H53 H 0.602829 -0.006650 -0.227876 0.109 Uiso 1 1 calc R U . . .
C54 C 0.5946(3) -0.0565(4) -0.1623(3) 0.0890(18) Uani 1 1 d . . . . .
H54 H 0.577636 -0.098397 -0.182034 0.107 Uiso 1 1 calc R U . . .
C55 C 0.6054(2) -0.0511(3) -0.1052(2) 0.0753(14) Uani 1 1 d . . . . .
H55 H 0.597606 -0.090110 -0.085504 0.090 Uiso 1 1 calc R U . . .
C56 C 0.6271(2) 0.0099(3) -0.0774(2) 0.0657(12) Uani 1 1 d . . . . .
H56 H 0.634100 0.013077 -0.038362 0.079 Uiso 1 1 calc R U . . .
O13 O 0.85552(15) 0.15362(14) 0.09697(11) 0.0512(6) Uani 1 1 d . U . . .
O14 O 0.87974(14) 0.23018(13) 0.04175(11) 0.0498(6) Uani 1 1 d . U . . .
C57 C 0.8685(2) 0.2136(2) 0.08438(16) 0.0490(8) Uani 1 1 d D U . . .
C58 C 0.8814(3) 0.2727(3) 0.1282(2) 0.0476(10) Uani 0.693(3) 1 d D U P B 1
O15 O 0.9044(2) 0.3323(2) 0.10672(19) 0.0583(10) Uani 0.693(3) 1 d D U P B 1
H15 H 0.887541 0.332273 0.071318 0.070 Uiso 0.693(3) 1 calc R U P B 1
C59 C 0.8156(3) 0.2914(3) 0.1351(3) 0.0537(12) Uani 0.693(3) 1 d D U P B 1
C60 C 0.8158(4) 0.3490(4) 0.1674(4) 0.078(2) Uani 0.693(3) 1 d D U P B 1
H60 H 0.856168 0.374536 0.184061 0.093 Uiso 0.693(3) 1 calc R U P B 1
C61 C 0.7584(4) 0.3707(4) 0.1761(4) 0.086(2) Uani 0.693(3) 1 d D U P B 1
H61 H 0.759858 0.410275 0.198889 0.104 Uiso 0.693(3) 1 calc R U P B 1
C62 C 0.7012(4) 0.3359(5) 0.1525(5) 0.117(3) Uani 0.693(3) 1 d D U P B 1
H62 H 0.661333 0.351077 0.157316 0.141 Uiso 0.693(3) 1 calc R U P B 1
C63 C 0.7010(5) 0.2795(6) 0.1222(7) 0.147(4) Uani 0.693(3) 1 d D U P B 1
H63 H 0.662249 0.250906 0.110736 0.176 Uiso 0.693(3) 1 calc R U P B 1
C64 C 0.7549(4) 0.2597(6) 0.1061(6) 0.112(4) Uani 0.693(3) 1 d D U P B 1
H64 H 0.749910 0.226589 0.077072 0.135 Uiso 0.693(3) 1 calc R U P B 1
C65 C 0.9334(3) 0.2539(3) 0.1848(2) 0.0517(12) Uani 0.693(3) 1 d D U P B 1
C66 C 0.9205(3) 0.2060(3) 0.2199(2) 0.0550(13) Uani 0.693(3) 1 d D U P B 1
H66 H 0.878116 0.183727 0.208496 0.066 Uiso 0.693(3) 1 calc R U P B 1
C67 C 0.9693(3) 0.1901(4) 0.2721(3) 0.0718(17) Uani 0.693(3) 1 d D U P B 1
H67 H 0.959950 0.156903 0.295890 0.086 Uiso 0.693(3) 1 calc R U P B 1
C68 C 1.0296(4) 0.2213(5) 0.2890(3) 0.085(2) Uani 0.693(3) 1 d D U P B 1
H68 H 1.062535 0.210103 0.324611 0.102 Uiso 0.693(3) 1 calc R U P B 1
C69 C 1.0432(4) 0.2677(5) 0.2560(4) 0.096(2) Uani 0.693(3) 1 d D U P B 1
H69 H 1.085328 0.290553 0.269264 0.115 Uiso 0.693(3) 1 calc R U P B 1
C70 C 0.9973(4) 0.2842(4) 0.2020(4) 0.078(2) Uani 0.693(3) 1 d D U P B 1
H70 H 1.009243 0.314919 0.177926 0.094 Uiso 0.693(3) 1 calc R U P B 1
C58X C 0.8332(7) 0.2723(7) 0.1125(6) 0.068(2) Uani 0.307(3) 1 d D U P B 2
O15X O 0.7783(6) 0.2474(8) 0.1295(6) 0.069(3) Uani 0.307(3) 1 d D U P B 2
H15X H 0.767954 0.206693 0.117541 0.083 Uiso 0.307(3) 1 calc R U P B 2
C59X C 0.8074(8) 0.3355(7) 0.0738(6) 0.089(3) Uani 0.307(3) 1 d D U P B 2
C60X C 0.7496(9) 0.3270(9) 0.0260(7) 0.116(6) Uani 0.307(3) 1 d D U P B 2
H60X H 0.727889 0.283138 0.017580 0.139 Uiso 0.307(3) 1 calc R U P B 2
C61X C 0.7238(10) 0.3850(9) -0.0098(8) 0.105(5) Uani 0.307(3) 1 d D U P B 2
H61X H 0.685440 0.380165 -0.043248 0.126 Uiso 0.307(3) 1 calc R U P B 2
C62X C 0.7539(9) 0.4457(9) 0.0041(8) 0.098(5) Uani 0.307(3) 1 d D U P B 2
H62X H 0.732977 0.484566 -0.018337 0.118 Uiso 0.307(3) 1 calc R U P B 2
C63X C 0.8091(10) 0.4566(8) 0.0452(8) 0.097(5) Uani 0.307(3) 1 d D U P B 2
H63X H 0.830969 0.500388 0.049823 0.117 Uiso 0.307(3) 1 calc R U P B 2
C64X C 0.8364(9) 0.4016(8) 0.0837(7) 0.106(5) Uani 0.307(3) 1 d D U P B 2
H64X H 0.874815 0.409624 0.116490 0.127 Uiso 0.307(3) 1 calc R U P B 2
C65X C 0.8868(7) 0.2943(9) 0.1669(6) 0.083(3) Uani 0.307(3) 1 d D U P B 2
C66X C 0.9536(8) 0.2881(12) 0.1737(8) 0.091(3) Uani 0.307(3) 1 d D U P B 2
H66X H 0.965677 0.272466 0.143229 0.109 Uiso 0.307(3) 1 calc R U P B 2
C67X C 1.0037(10) 0.3048(13) 0.2255(8) 0.101(4) Uani 0.307(3) 1 d D U P B 2
H67X H 1.049767 0.298452 0.231414 0.121 Uiso 0.307(3) 1 calc R U P B 2
C68X C 0.9842(11) 0.3303(14) 0.2666(8) 0.121(5) Uani 0.307(3) 1 d D U P B 2
H68X H 1.017827 0.340977 0.302017 0.145 Uiso 0.307(3) 1 calc R U P B 2
C69X C 0.9201(11) 0.3413(16) 0.2603(8) 0.129(6) Uani 0.307(3) 1 d D U P B 2
H69X H 0.909336 0.363838 0.289250 0.155 Uiso 0.307(3) 1 calc R U P B 2
C70X C 0.8683(9) 0.3191(12) 0.2102(7) 0.102(4) Uani 0.307(3) 1 d D U P B 2
H70X H 0.822593 0.321193 0.206615 0.123 Uiso 0.307(3) 1 calc R U P B 2
O16 O 1.07265(14) -0.28219(14) 0.11048(12) 0.0516(6) Uani 1 1 d . . . . .
O17 O 1.14345(14) -0.27541(15) 0.06389(12) 0.0549(7) Uani 1 1 d . . . . .
C71 C 1.1199(2) -0.3051(2) 0.09702(18) 0.0527(9) Uani 1 1 d . . . . .
C72 C 1.1552(2) -0.3720(2) 0.1257(2) 0.0623(11) Uani 1 1 d . . . . .
O18 O 1.1999(2) -0.39550(19) 0.0997(2) 0.0892(13) Uani 1 1 d . . . . .
H18A H 1.227707 -0.364005 0.101247 0.134 Uiso 1 1 calc R U . . .
C73 C 1.1059(2) -0.4310(2) 0.1211(2) 0.0586(11) Uani 1 1 d . . . . .
C74 C 1.0451(3) -0.4362(2) 0.0763(2) 0.0664(12) Uani 1 1 d . . . . .
H74 H 1.031843 -0.400130 0.049007 0.080 Uiso 1 1 calc R U . . .
C75 C 1.0041(3) -0.4922(3) 0.0710(2) 0.0723(13) Uani 1 1 d . . . . .
H75 H 0.963223 -0.495300 0.039630 0.087 Uiso 1 1 calc R U . . .
C76 C 1.0219(3) -0.5444(3) 0.1110(2) 0.0735(13) Uani 1 1 d . . . . .
H76 H 0.992720 -0.582567 0.108058 0.088 Uiso 1 1 calc R U . . .
C77 C 1.0818(3) -0.5404(3) 0.1548(2) 0.0743(14) Uani 1 1 d . . . . .
H77 H 1.094494 -0.576591 0.182084 0.089 Uiso 1 1 calc R U . . .
C78 C 1.1242(3) -0.4847(2) 0.1602(2) 0.0658(12) Uani 1 1 d . . . . .
H78 H 1.166001 -0.483029 0.190630 0.079 Uiso 1 1 calc R U . . .
C79 C 1.1942(2) -0.3497(3) 0.1871(2) 0.0726(14) Uani 1 1 d . . . . .
C80 C 1.2623(3) -0.3347(4) 0.2045(4) 0.112(2) Uani 1 1 d . . . . .
H80 H 1.285859 -0.340529 0.179539 0.135 Uiso 1 1 calc R U . . .
C81 C 1.2955(4) -0.3108(6) 0.2602(5) 0.150(4) Uani 1 1 d . . . . .
H81 H 1.341552 -0.298690 0.272566 0.180 Uiso 1 1 calc R U . . .
C82 C 1.2617(5) -0.3049(5) 0.2963(4) 0.139(3) Uani 1 1 d . . . . .
H82 H 1.284976 -0.290108 0.333969 0.167 Uiso 1 1 calc R U . . .
C83 C 1.1962(4) -0.3197(4) 0.2795(3) 0.098(2) Uani 1 1 d . . . . .
H83 H 1.173192 -0.314462 0.304993 0.118 Uiso 1 1 calc R U . . .
C84 C 1.1624(3) -0.3423(3) 0.2254(2) 0.0714(13) Uani 1 1 d . . . . .
H84 H 1.116105 -0.353204 0.214041 0.086 Uiso 1 1 calc R U . . .
O19 O 1.11325(12) -0.14528(14) 0.09875(10) 0.0443(6) Uani 1 1 d . . . . .
C85 C 1.1616(2) -0.1117(3) 0.1468(2) 0.0665(12) Uani 1 1 d . . . . .
H85A H 1.137482 -0.086565 0.167659 0.080 Uiso 1 1 calc R U . . .
H85B H 1.186192 -0.076762 0.133131 0.080 Uiso 1 1 calc R U . . .
C86 C 1.2100(3) -0.1587(3) 0.1857(2) 0.0802(15) Uani 1 1 d . . . . .
H86A H 1.238275 -0.180271 0.166691 0.096 Uiso 1 1 calc R U . . .
H86B H 1.186271 -0.196166 0.197508 0.096 Uiso 1 1 calc R U . . .
C87 C 1.2548(4) -0.1169(5) 0.2383(3) 0.120(3) Uani 1 1 d . . . . .
H87A H 1.294800 -0.144141 0.259006 0.180 Uiso 1 1 calc R U . . .
H87B H 1.229539 -0.107373 0.262863 0.180 Uiso 1 1 calc R U . . .
H87C H 1.268235 -0.072903 0.226033 0.180 Uiso 1 1 calc R U . . .
O20 O 1.02556(13) -0.19442(15) 0.01363(11) 0.0490(6) Uani 1 1 d D U . . .
C88 C 0.9708(3) -0.1897(5) -0.0376(3) 0.0751(19) Uani 0.694(8) 1 d D U P C 1
H88A H 0.981553 -0.161179 -0.065577 0.090 Uiso 0.694(8) 1 calc R U P C 1
H88B H 0.930759 -0.170392 -0.031993 0.090 Uiso 0.694(8) 1 calc R U P C 1
C89 C 0.9601(4) -0.2732(5) -0.0566(4) 0.092(2) Uani 0.694(8) 1 d D U P C 1
H89A H 0.999297 -0.291973 -0.063898 0.110 Uiso 0.694(8) 1 calc R U P C 1
H89B H 0.951318 -0.302115 -0.027825 0.110 Uiso 0.694(8) 1 calc R U P C 1
C90 C 0.8973(9) -0.2681(10) -0.1118(8) 0.199(9) Uani 0.694(8) 1 d D U P C 1
H90A H 0.885163 -0.314618 -0.127996 0.299 Uiso 0.694(8) 1 calc R U P C 1
H90B H 0.859935 -0.248280 -0.103254 0.299 Uiso 0.694(8) 1 calc R U P C 1
H90C H 0.907442 -0.238238 -0.138973 0.299 Uiso 0.694(8) 1 calc R U P C 1
C88X C 0.9899(8) -0.2558(8) -0.0208(8) 0.080(4) Uani 0.306(8) 1 d D U P C 2
H88C H 0.979955 -0.291348 0.003229 0.096 Uiso 0.306(8) 1 calc R U P C 2
H88D H 1.016900 -0.277264 -0.040975 0.096 Uiso 0.306(8) 1 calc R U P C 2
C89X C 0.9200(7) -0.2210(8) -0.0658(6) 0.066(4) Uani 0.306(8) 1 d D U P C 2
H89C H 0.883270 -0.217287 -0.050889 0.079 Uiso 0.306(8) 1 calc R U P C 2
H89D H 0.926736 -0.176674 -0.082714 0.079 Uiso 0.306(8) 1 calc R U P C 2
C90X C 0.9151(16) -0.2854(13) -0.1034(7) 0.099(6) Uani 0.306(8) 1 d D U P C 2
H90D H 0.874968 -0.281676 -0.137630 0.149 Uiso 0.306(8) 1 calc R U P C 2
H90E H 0.954880 -0.287743 -0.113854 0.149 Uiso 0.306(8) 1 calc R U P C 2
H90F H 0.912335 -0.327495 -0.082702 0.149 Uiso 0.306(8) 1 calc R U P C 2
O21 O 0.92838(12) 0.02146(13) 0.11847(10) 0.0413(5) Uani 1 1 d . U . . .
C91 C 0.9661(3) 0.0542(3) 0.1714(2) 0.0802(15) Uani 1 1 d D U . . .
H91A H 0.934941 0.085099 0.181129 0.096 Uiso 0.791(8) 1 calc R U P D 1
H91B H 0.979640 0.017153 0.200324 0.096 Uiso 0.791(8) 1 calc R U P D 1
H91C H 1.004478 0.022415 0.188477 0.096 Uiso 0.209(8) 1 calc R U P D 2
H91D H 0.985253 0.095996 0.160125 0.096 Uiso 0.209(8) 1 calc R U P D 2
C92 C 1.0225(4) 0.0925(4) 0.1774(4) 0.090(2) Uani 0.791(8) 1 d D U P D 1
H92A H 1.042909 0.109977 0.216525 0.108 Uiso 0.791(8) 1 calc R U P D 1
H92B H 1.010810 0.132874 0.151450 0.108 Uiso 0.791(8) 1 calc R U P D 1
C93 C 1.0673(5) 0.0488(5) 0.1646(4) 0.107(3) Uani 0.791(8) 1 d D U P D 1
H93A H 1.108167 0.074694 0.168448 0.160 Uiso 0.791(8) 1 calc R U P D 1
H93B H 1.078544 0.009201 0.190517 0.160 Uiso 0.791(8) 1 calc R U P D 1
H93C H 1.046578 0.032004 0.125711 0.160 Uiso 0.791(8) 1 calc R U P D 1
C92X C 0.9508(15) 0.0763(17) 0.2161(10) 0.110(7) Uani 0.209(8) 1 d D U P D 2
H92C H 0.949947 0.035114 0.239233 0.132 Uiso 0.209(8) 1 calc R U P D 2
H92D H 0.904876 0.095603 0.201432 0.132 Uiso 0.209(8) 1 calc R U P D 2
C93X C 0.993(2) 0.126(2) 0.2516(14) 0.137(12) Uani 0.209(8) 1 d D U P D 2
H93D H 0.976615 0.137376 0.282014 0.206 Uiso 0.209(8) 1 calc R U P D 2
H93E H 1.038434 0.107170 0.267882 0.206 Uiso 0.209(8) 1 calc R U P D 2
H93F H 0.993183 0.167901 0.229930 0.206 Uiso 0.209(8) 1 calc R U P D 2
O22 O 0.84303(11) -0.03931(12) 0.03790(10) 0.0387(5) Uani 1 1 d . . . . .
C94 C 0.7834(2) -0.0765(2) 0.00335(19) 0.0596(11) Uani 1 1 d . . . . .
H94A H 0.745224 -0.043770 -0.009007 0.072 Uiso 1 1 calc R U . . .
H94B H 0.773175 -0.112901 0.026610 0.072 Uiso 1 1 calc R U . . .
C95 C 0.7898(3) -0.1091(3) -0.0463(2) 0.0726(13) Uani 1 1 d . . . . .
H95A H 0.748490 -0.135496 -0.066760 0.087 Uiso 1 1 calc R U . . .
H95B H 0.827658 -0.142304 -0.034206 0.087 Uiso 1 1 calc R U . . .
C96 C 0.8016(3) -0.0556(4) -0.0858(3) 0.0899(18) Uani 1 1 d . . . . .
H96A H 0.765126 -0.021487 -0.096574 0.135 Uiso 1 1 calc R U . . .
H96B H 0.802974 -0.078894 -0.119605 0.135 Uiso 1 1 calc R U . . .
H96C H 0.844264 -0.031821 -0.066547 0.135 Uiso 1 1 calc R U . . .
Na1 Na 1.000000 0.000000 0.000000 0.085(3) Uani 0.449(13) 2 d S . . . .
O23 O 0.97248(11) -0.10323(13) 0.07893(10) 0.0408(5) Uani 1 1 d . . . . .
O24 O 0.89125(11) 0.09323(13) 0.01285(10) 0.0405(5) Uani 1 1 d . . . . .
N1 N 0.7730(6) 0.2864(7) 0.3476(5) 0.151(4) Uani 0.693(3) 1 d D U P B 1
C97 C 0.8214(6) 0.3007(7) 0.3375(5) 0.119(3) Uani 0.693(3) 1 d D U P B 1
C98 C 0.8774(7) 0.3238(8) 0.3223(7) 0.146(5) Uani 0.693(3) 1 d D U P B 1
H98A H 0.864671 0.365790 0.299030 0.219 Uiso 0.693(3) 1 calc R U P B 1
H98B H 0.889521 0.287063 0.300989 0.219 Uiso 0.693(3) 1 calc R U P B 1
H98C H 0.915879 0.334067 0.356633 0.219 Uiso 0.693(3) 1 calc R U P B 1
N1X N 0.8780(5) 0.2914(8) 0.5202(5) 0.063(3) Uani 0.307(3) 1 d D U P B 2
C97X C 0.8661(7) 0.2854(9) 0.4710(5) 0.066(4) Uani 0.307(3) 1 d D U P B 2
C98X C 0.8564(8) 0.2805(11) 0.4105(6) 0.075(4) Uani 0.307(3) 1 d D U P B 2
H98D H 0.900098 0.279183 0.406284 0.112 Uiso 0.307(3) 1 calc R U P B 2
H98E H 0.831139 0.320985 0.390522 0.112 Uiso 0.307(3) 1 calc R U P B 2
H98F H 0.831479 0.237982 0.394636 0.112 Uiso 0.307(3) 1 calc R U P B 2
N2 N 0.7019(6) 0.3200(6) -0.0638(6) 0.150(4) Uani 0.693(3) 1 d D U P B 1
C99 C 0.6822(11) 0.3414(11) -0.0291(8) 0.182(5) Uani 0.693(3) 1 d D U P B 1
C100 C 0.6448(14) 0.3786(15) 0.0014(10) 0.270(10) Uani 0.693(3) 1 d D U P B 1
H10D H 0.663130 0.365818 0.041439 0.405 Uiso 0.693(3) 1 calc R U P B 1
H10E H 0.649259 0.428810 -0.002420 0.405 Uiso 0.693(3) 1 calc R U P B 1
H10F H 0.597439 0.365550 -0.014559 0.405 Uiso 0.693(3) 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O20 V1 O19 78.44(11) . . ?
O20 V1 O23 95.68(11) . . ?
O19 V1 O23 98.05(10) . . ?
O20 V1 O16 91.70(12) . . ?
O19 V1 O16 89.87(11) . . ?
O23 V1 O16 170.11(11) . . ?
O20 V1 O4 94.07(11) . . ?
O19 V1 O4 170.68(11) . . ?
O23 V1 O4 88.13(10) . . ?
O16 V1 O4 84.78(11) . . ?
O20 V1 O1 172.33(11) . . ?
O19 V1 O1 94.43(11) . . ?
O23 V1 O1 88.06(10) . . ?
O16 V1 O1 85.41(11) . . ?
O4 V1 O1 92.74(11) . . ?
O20 V1 V4 40.11(8) . 3_755 ?
O19 V1 V4 40.74(7) . 3_755 ?
O23 V1 V4 109.57(7) . 3_755 ?
O16 V1 V4 80.31(8) . 3_755 ?
O4 V1 V4 130.43(8) . 3_755 ?
O1 V1 V4 132.24(8) . 3_755 ?
O20 V1 V2 113.45(8) . . ?
O19 V1 V2 114.19(8) . . ?
O23 V1 V2 22.58(7) . . ?
O16 V1 V2 147.56(8) . . ?
O4 V1 V2 73.76(8) . . ?
O1 V1 V2 71.92(8) . . ?
V4 V1 V2 132.13(3) 3_755 . ?
O20 V1 V4 78.88(8) . . ?
O19 V1 V4 83.67(8) . . ?
O23 V1 V4 20.25(7) . . ?
O16 V1 V4 169.46(8) . . ?
O4 V1 V4 100.46(8) . . ?
O1 V1 V4 103.33(8) . . ?
V4 V1 V4 89.385(18) 3_755 . ?
V2 V1 V4 42.816(14) . . ?
O23 V2 O21 103.75(11) . . ?
O23 V2 O22 101.65(11) . . ?
O21 V2 O22 79.29(10) . . ?
O23 V2 O2 92.57(11) . . ?
O21 V2 O2 92.76(11) . . ?
O22 V2 O2 164.99(11) . . ?
O23 V2 O5 92.73(11) . . ?
O21 V2 O5 163.24(11) . . ?
O22 V2 O5 94.56(10) . . ?
O2 V2 O5 89.52(11) . . ?
O23 V2 O7 168.83(11) . . ?
O21 V2 O7 85.79(10) . . ?
O22 V2 O7 85.67(10) . . ?
O2 V2 O7 81.02(11) . . ?
O5 V2 O7 78.16(11) . . ?
O23 V2 V3 112.87(8) . . ?
O21 V2 V3 40.05(7) . . ?
O22 V2 V3 40.06(7) . . ?
O2 V2 V3 129.05(9) . . ?
O5 V2 V3 129.77(8) . . ?
O7 V2 V3 78.16(7) . . ?
O23 V2 V1 26.07(8) . . ?
O21 V2 V1 123.44(7) . . ?
O22 V2 V1 119.43(7) . . ?
O2 V2 V1 75.58(8) . . ?
O5 V2 V1 73.18(8) . . ?
O7 V2 V1 142.80(8) . . ?
V3 V2 V1 138.88(3) . . ?
O24 V3 O22 100.19(10) . . ?
O24 V3 O21 98.10(10) . . ?
O22 V3 O21 78.59(10) . . ?
O24 V3 O10 90.88(11) . . ?
O22 V3 O10 94.10(10) . . ?
O21 V3 O10 169.27(11) . . ?
O24 V3 O13 91.57(11) . . ?
O22 V3 O13 166.81(11) . . ?
O21 V3 O13 93.96(11) . . ?
O10 V3 O13 91.65(11) . . ?
O24 V3 O8 171.11(11) . . ?
O22 V3 O8 87.04(10) . . ?
O21 V3 O8 88.34(10) . . ?
O10 V3 O8 83.40(11) . . ?
O13 V3 O8 81.83(11) . . ?
O24 V3 V2 108.05(8) . . ?
O22 V3 V2 40.01(7) . . ?
O21 V3 V2 39.40(7) . . ?
O10 V3 V2 131.75(8) . . ?
O13 V3 V2 130.18(8) . . ?
O8 V3 V2 80.81(8) . . ?
O24 V3 V4 25.29(8) . . ?
O22 V3 V4 119.55(7) . . ?
O21 V3 V4 116.15(7) . . ?
O10 V3 V4 74.25(8) . . ?
O13 V3 V4 73.47(8) . . ?
O8 V3 V4 145.83(8) . . ?
V2 V3 V4 133.30(2) . . ?
O24 V4 O20 96.30(11) . 3_755 ?
O24 V4 O19 100.17(11) . 3_755 ?
O20 V4 O19 78.46(11) 3_755 3_755 ?
O24 V4 O11 89.14(11) . . ?
O20 V4 O11 172.23(11) 3_755 . ?
O19 V4 O11 95.16(11) 3_755 . ?
O24 V4 O14 89.54(11) . . ?
O20 V4 O14 95.08(11) 3_755 . ?
O19 V4 O14 168.82(11) 3_755 . ?
O11 V4 O14 90.48(11) . . ?
O24 V4 O17 170.09(11) . 3_755 ?
O20 V4 O17 90.39(12) 3_755 3_755 ?
O19 V4 O17 88.31(11) 3_755 3_755 ?
O11 V4 O17 84.95(12) . 3_755 ?
O14 V4 O17 82.57(11) . 3_755 ?
O24 V4 V1 111.33(8) . 3_755 ?
O20 V4 V1 40.08(8) 3_755 3_755 ?
O19 V4 V1 40.80(7) 3_755 3_755 ?
O11 V4 V1 132.50(8) . 3_755 ?
O14 V4 V1 130.09(8) . 3_755 ?
O17 V4 V1 78.46(8) 3_755 3_755 ?
O24 V4 V3 24.09(7) . . ?
O20 V4 V3 114.52(8) 3_755 . ?
O19 V4 V3 117.89(8) 3_755 . ?
O11 V4 V3 72.30(8) . . ?
O14 V4 V3 73.04(8) . . ?
O17 V4 V3 146.08(8) 3_755 . ?
V1 V4 V3 135.42(3) 3_755 . ?
O24 V4 V1 20.72(7) . . ?
O20 V4 V1 79.84(8) 3_755 . ?
O19 V4 V1 84.59(8) 3_755 . ?
O11 V4 V1 104.16(8) . . ?
O14 V4 V1 103.40(8) . . ?
O17 V4 V1 168.90(8) 3_755 . ?
V1 V4 V1 90.614(18) 3_755 . ?
V3 V4 V1 44.802(13) . . ?
C1 O1 V1 134.6(2) . . ?
C1 O2 V2 130.5(3) . . ?
O2 C1 O1 126.8(3) . . ?
O2 C1 C2 117.3(4) . . ?
O1 C1 C2 115.8(3) . . ?
O3 C2 C3 109.8(4) . . ?
O3 C2 C9 107.4(4) . . ?
C3 C2 C9 112.7(4) . . ?
O3 C2 C1 108.6(3) . . ?
C3 C2 C1 108.1(4) . . ?
C9 C2 C1 110.1(4) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 116.8(5) . . ?
C4 C3 C2 119.2(5) . . ?
C8 C3 C2 123.9(4) . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 120.6(7) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C3 121.3(6) . . ?
C7 C8 H8 119.3 . . ?
C3 C8 H8 119.3 . . ?
C14 C9 C10 119.3(6) . . ?
C14 C9 C2 120.5(5) . . ?
C10 C9 C2 120.1(5) . . ?
C11 C10 C9 120.7(8) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 119.2(8) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 118.8(9) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C9 C14 C13 120.6(7) . . ?
C9 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C15 O4 V1 132.1(2) . . ?
C15 O5 V2 133.4(2) . . ?
O4 C15 O5 125.4(3) . . ?
O4 C15 C16 118.8(3) . . ?
O5 C15 C16 115.8(3) . . ?
O6 C16 C23 107.4(3) . . ?
O6 C16 C15 108.9(3) . . ?
C23 C16 C15 109.0(3) . . ?
O6 C16 C17 110.0(3) . . ?
C23 C16 C17 111.2(3) . . ?
C15 C16 C17 110.4(3) . . ?
C16 O6 H6A 109.5 . . ?
C18 C17 C22 118.4(4) . . ?
C18 C17 C16 123.9(4) . . ?
C22 C17 C16 117.6(4) . . ?
C17 C18 C19 120.7(4) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 120.7(5) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C21 C20 C19 119.0(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C22 C21 C20 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C17 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C24 C23 C28 118.3(4) . . ?
C24 C23 C16 122.8(4) . . ?
C28 C23 C16 118.8(4) . . ?
C23 C24 C25 122.0(4) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C26 119.5(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 119.8(5) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C23 C28 C27 120.2(5) . . ?
C23 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C29 O7 V2 128.2(2) . . ?
C29 O8 V3 126.3(2) . . ?
O7 C29 O8 126.5(3) . . ?
O7 C29 C30 111.4(5) . . ?
O8 C29 C30 122.1(5) . . ?
O7 C29 C30X 122.6(6) . . ?
O8 C29 C30X 110.8(6) . . ?
O9 C30 C37 112.2(8) . . ?
O9 C30 C31 107.6(10) . . ?
C37 C30 C31 111.5(9) . . ?
O9 C30 C29 109.1(9) . . ?
C37 C30 C29 104.9(9) . . ?
C31 C30 C29 111.6(7) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C32 116.9(5) . . ?
C36 C31 C30X 116.7(7) . . ?
C32 C31 C30X 126.3(7) . . ?
C36 C31 C30 122.9(6) . . ?
C32 C31 C30 119.3(6) . . ?
C33 C32 C31 121.6(5) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 120.5(5) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.9(5) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 121.7(5) . . ?
C35 C36 H36 119.2 . . ?
C31 C36 H36 119.2 . . ?
C38 C37 C42 119.6(9) . . ?
C38 C37 C30 120.6(8) . . ?
C42 C37 C30 119.9(9) . . ?
C37 C38 C39 121.6(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 118.2(11) . . ?
C40 C39 H39 120.9 . . ?
C38 C39 H39 120.9 . . ?
C39 C40 C41 121.1(12) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 117.6(11) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
C37 C42 C41 121.6(11) . . ?
C37 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
O9X C30X C37X 109.3(10) . . ?
O9X C30X C31 105.8(12) . . ?
C37X C30X C31 114.9(13) . . ?
O9X C30X C29 104.2(12) . . ?
C37X C30X C29 112.6(13) . . ?
C31 C30X C29 109.4(8) . . ?
C30X O9X H9X 109.5 . . ?
C38X C37X C42X 119.1(13) . . ?
C38X C37X C30X 120.8(10) . . ?
C42X C37X C30X 120.1(12) . . ?
C37X C38X C39X 121.7(13) . . ?
C37X C38X H38X 119.1 . . ?
C39X C38X H38X 119.1 . . ?
C40X C39X C38X 117.4(13) . . ?
C40X C39X H39X 121.3 . . ?
C38X C39X H39X 121.3 . . ?
C41X C40X C39X 120.5(14) . . ?
C41X C40X H40X 119.8 . . ?
C39X C40X H40X 119.8 . . ?
C42X C41X C40X 118.6(15) . . ?
C42X C41X H41X 120.7 . . ?
C40X C41X H41X 120.7 . . ?
C41X C42X C37X 122.6(14) . . ?
C41X C42X H42X 118.7 . . ?
C37X C42X H42X 118.7 . . ?
C43 O10 V3 131.6(2) . . ?
C43 O11 V4 135.5(2) . . ?
O11 C43 O10 126.1(3) . . ?
O11 C43 C44 115.1(3) . . ?
O10 C43 C44 118.7(4) . . ?
O12 C44 C51 106.2(4) . . ?
O12 C44 C45 110.1(4) . . ?
C51 C44 C45 111.2(4) . . ?
O12 C44 C43 108.7(4) . . ?
C51 C44 C43 108.4(3) . . ?
C45 C44 C43 112.1(3) . . ?
C44 O12 H12A 109.5 . . ?
C46 C45 C50 117.4(5) . . ?
C46 C45 C44 118.8(5) . . ?
C50 C45 C44 123.5(4) . . ?
C45 C46 C47 122.2(7) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C46 C47 C48 120.9(6) . . ?
C46 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C49 C48 C47 118.8(6) . . ?
C49 C48 H48 120.6 . . ?
C47 C48 H48 120.6 . . ?
C48 C49 C50 119.6(6) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 121.1(5) . . ?
C45 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C56 117.5(5) . . ?
C52 C51 C44 121.3(5) . . ?
C56 C51 C44 121.2(4) . . ?
C51 C52 C53 120.2(6) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 121.5(5) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.4(6) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.3(6) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 121.0(5) . . ?
C55 C56 H56 119.5 . . ?
C51 C56 H56 119.5 . . ?
C57 O13 V3 132.5(2) . . ?
C57 O14 V4 134.4(3) . . ?
O14 C57 O13 126.4(4) . . ?
O14 C57 C58 113.7(4) . . ?
O13 C57 C58 119.4(4) . . ?
O14 C57 C58X 117.8(6) . . ?
O13 C57 C58X 109.9(6) . . ?
O15 C58 C65 108.5(5) . . ?
O15 C58 C59 108.3(5) . . ?
C65 C58 C59 110.0(5) . . ?
O15 C58 C57 108.2(4) . . ?
C65 C58 C57 112.9(5) . . ?
C59 C58 C57 108.9(4) . . ?
C58 O15 H15 109.5 . . ?
C60 C59 C64 118.3(7) . . ?
C60 C59 C58 117.0(5) . . ?
C64 C59 C58 124.3(6) . . ?
C59 C60 C61 121.5(7) . . ?
C59 C60 H60 119.2 . . ?
C61 C60 H60 119.2 . . ?
C62 C61 C60 120.0(7) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C63 C62 C61 118.7(7) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 H62 120.6 . . ?
C62 C63 C64 123.9(9) . . ?
C62 C63 H63 118.0 . . ?
C64 C63 H63 118.0 . . ?
C59 C64 C63 115.8(9) . . ?
C59 C64 H64 122.1 . . ?
C63 C64 H64 122.1 . . ?
C66 C65 C70 118.4(6) . . ?
C66 C65 C58 121.6(5) . . ?
C70 C65 C58 120.0(6) . . ?
C65 C66 C67 120.4(6) . . ?
C65 C66 H66 119.8 . . ?
C67 C66 H66 119.8 . . ?
C68 C67 C66 120.6(7) . . ?
C68 C67 H67 119.7 . . ?
C66 C67 H67 119.7 . . ?
C69 C68 C67 120.1(7) . . ?
C69 C68 H68 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C69 C70 122.3(7) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C65 C70 C69 118.1(8) . . ?
C65 C70 H70 121.0 . . ?
C69 C70 H70 121.0 . . ?
O15X C58X C65X 104.4(11) . . ?
O15X C58X C59X 107.8(12) . . ?
C65X C58X C59X 110.2(12) . . ?
O15X C58X C57 116.1(10) . . ?
C65X C58X C57 105.8(10) . . ?
C59X C58X C57 112.2(10) . . ?
C58X O15X H15X 109.5 . . ?
C60X C59X C64X 117.4(13) . . ?
C60X C59X C58X 117.9(12) . . ?
C64X C59X C58X 124.8(13) . . ?
C59X C60X C61X 119.0(14) . . ?
C59X C60X H60X 120.5 . . ?
C61X C60X H60X 120.5 . . ?
C62X C61X C60X 118.9(16) . . ?
C62X C61X H61X 120.5 . . ?
C60X C61X H61X 120.5 . . ?
C63X C62X C61X 125.6(16) . . ?
C63X C62X H62X 117.2 . . ?
C61X C62X H62X 117.2 . . ?
C62X C63X C64X 118.0(15) . . ?
C62X C63X H63X 121.0 . . ?
C64X C63X H63X 121.0 . . ?
C59X C64X C63X 120.7(14) . . ?
C59X C64X H64X 119.7 . . ?
C63X C64X H64X 119.7 . . ?
C66X C65X C70X 120.7(13) . . ?
C66X C65X C58X 120.2(12) . . ?
C70X C65X C58X 119.0(12) . . ?
C65X C66X C67X 120.3(14) . . ?
C65X C66X H66X 119.8 . . ?
C67X C66X H66X 119.8 . . ?
C68X C67X C66X 117.7(16) . . ?
C68X C67X H67X 121.2 . . ?
C66X C67X H67X 121.2 . . ?
C69X C68X C67X 123.7(17) . . ?
C69X C68X H68X 118.2 . . ?
C67X C68X H68X 118.2 . . ?
C68X C69X C70X 119.6(16) . . ?
C68X C69X H69X 120.2 . . ?
C70X C69X H69X 120.2 . . ?
C65X C70X C69X 117.5(14) . . ?
C65X C70X H70X 121.2 . . ?
C69X C70X H70X 121.2 . . ?
C71 O16 V1 127.6(3) . . ?
C71 O17 V4 128.2(3) . 3_755 ?
O16 C71 O17 125.2(4) . . ?
O16 C71 C72 118.0(4) . . ?
O17 C71 C72 116.7(4) . . ?
O18 C72 C73 107.0(4) . . ?
O18 C72 C71 110.1(4) . . ?
C73 C72 C71 112.2(4) . . ?
O18 C72 C79 110.5(4) . . ?
C73 C72 C79 113.1(4) . . ?
C71 C72 C79 103.9(4) . . ?
C72 O18 H18A 109.5 . . ?
C78 C73 C74 118.2(5) . . ?
C78 C73 C72 119.3(4) . . ?
C74 C73 C72 122.3(4) . . ?
C75 C74 C73 121.1(4) . . ?
C75 C74 H74 119.4 . . ?
C73 C74 H74 119.4 . . ?
C74 C75 C76 120.2(5) . . ?
C74 C75 H75 119.9 . . ?
C76 C75 H75 119.9 . . ?
C77 C76 C75 119.3(5) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C78 121.0(5) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 H77 119.5 . . ?
C77 C78 C73 120.1(5) . . ?
C77 C78 H78 119.9 . . ?
C73 C78 H78 119.9 . . ?
C84 C79 C80 118.7(6) . . ?
C84 C79 C72 121.2(5) . . ?
C80 C79 C72 120.2(6) . . ?
C79 C80 C81 118.5(8) . . ?
C79 C80 H80 120.7 . . ?
C81 C80 H80 120.7 . . ?
C82 C81 C80 120.3(8) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
C83 C82 C81 121.1(9) . . ?
C83 C82 H82 119.4 . . ?
C81 C82 H82 119.4 . . ?
C82 C83 C84 119.9(8) . . ?
C82 C83 H83 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 C79 121.5(6) . . ?
C83 C84 H84 119.3 . . ?
C79 C84 H84 119.3 . . ?
C85 O19 V4 130.7(2) . 3_755 ?
C85 O19 V1 129.8(2) . . ?
V4 O19 V1 98.45(11) 3_755 . ?
O19 C85 C86 114.5(4) . . ?
O19 C85 H85A 108.6 . . ?
C86 C85 H85A 108.6 . . ?
O19 C85 H85B 108.6 . . ?
C86 C85 H85B 108.6 . . ?
H85A C85 H85B 107.6 . . ?
C85 C86 C87 109.2(6) . . ?
C85 C86 H86A 109.8 . . ?
C87 C86 H86A 109.8 . . ?
C85 C86 H86B 109.8 . . ?
C87 C86 H86B 109.8 . . ?
H86A C86 H86B 108.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O20 V1 129.0(3) . . ?
C88X O20 V1 116.6(8) . . ?
C88 O20 V4 128.7(3) . 3_755 ?
V1 O20 V4 99.81(12) . 3_755 ?
O20 C88 C89 100.8(6) . . ?
O20 C88 H88A 111.6 . . ?
C89 C88 H88A 111.6 . . ?
O20 C88 H88B 111.6 . . ?
C89 C88 H88B 111.6 . . ?
H88A C88 H88B 109.4 . . ?
C90 C89 C88 100.6(9) . . ?
C90 C89 H89A 111.6 . . ?
C88 C89 H89A 111.6 . . ?
C90 C89 H89B 111.6 . . ?
C88 C89 H89B 111.6 . . ?
H89A C89 H89B 109.4 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O20 C88X C89X 103.1(10) . . ?
O20 C88X H88C 111.1 . . ?
C89X C88X H88C 111.1 . . ?
O20 C88X H88D 111.1 . . ?
C89X C88X H88D 111.1 . . ?
H88C C88X H88D 109.1 . . ?
C90X C89X C88X 86.9(13) . . ?
C90X C89X H89C 114.2 . . ?
C88X C89X H89C 114.2 . . ?
C90X C89X H89D 114.2 . . ?
C88X C89X H89D 114.2 . . ?
H89C C89X H89D 111.3 . . ?
C89X C90X H90D 109.5 . . ?
C89X C90X H90E 109.5 . . ?
H90D C90X H90E 109.5 . . ?
C89X C90X H90F 109.5 . . ?
H90D C90X H90F 109.5 . . ?
H90E C90X H90F 109.5 . . ?
C91 O21 V2 126.4(3) . . ?
C91 O21 V3 126.7(3) . . ?
V2 O21 V3 100.55(11) . . ?
C92X C91 O21 133.9(12) . . ?
C92 C91 O21 120.9(6) . . ?
C92 C91 H91A 107.1 . . ?
O21 C91 H91A 107.1 . . ?
C92 C91 H91B 107.1 . . ?
O21 C91 H91B 107.1 . . ?
H91A C91 H91B 106.8 . . ?
C92X C91 H91C 103.7 . . ?
O21 C91 H91C 103.7 . . ?
C92X C91 H91D 103.7 . . ?
O21 C91 H91D 103.7 . . ?
H91C C91 H91D 105.4 . . ?
C91 C92 C93 107.4(7) . . ?
C91 C92 H92A 110.2 . . ?
C93 C92 H92A 110.2 . . ?
C91 C92 H92B 110.2 . . ?
C93 C92 H92B 110.2 . . ?
H92A C92 H92B 108.5 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C92X C93X 117(2) . . ?
C91 C92X H92C 108.0 . . ?
C93X C92X H92C 108.0 . . ?
C91 C92X H92D 108.0 . . ?
C93X C92X H92D 108.0 . . ?
H92C C92X H92D 107.2 . . ?
C92X C93X H93D 109.5 . . ?
C92X C93X H93E 109.5 . . ?
H93D C93X H93E 109.5 . . ?
C92X C93X H93F 109.5 . . ?
H93D C93X H93F 109.5 . . ?
H93E C93X H93F 109.5 . . ?
C94 O22 V2 124.6(2) . . ?
C94 O22 V3 126.8(2) . . ?
V2 O22 V3 99.93(10) . . ?
O22 C94 C95 113.5(4) . . ?
O22 C94 H94A 108.9 . . ?
C95 C94 H94A 108.9 . . ?
O22 C94 H94B 108.9 . . ?
C95 C94 H94B 108.9 . . ?
H94A C94 H94B 107.7 . . ?
C94 C95 C96 111.7(5) . . ?
C94 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
C94 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 107.9 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O23 Na1 O24 88.66(7) . . ?
V2 O23 V1 131.35(14) . . ?
V2 O23 Na1 114.85(11) . . ?
V1 O23 Na1 113.79(10) . . ?
V3 O24 V4 130.63(13) . . ?
V3 O24 Na1 115.46(11) . . ?
V4 O24 Na1 113.91(10) . . ?
N1 C97 C98 174.8(16) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1X C97X C98X 175.5(14) . . ?
C97X C98X H98D 109.5 . . ?
C97X C98X H98E 109.5 . . ?
H98D C98X H98E 109.5 . . ?
C97X C98X H98F 109.5 . . ?
H98D C98X H98F 109.5 . . ?
H98E C98X H98F 109.5 . . ?
N2 C99 C100 165(2) . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O20 1.954(3) . ?
V1 O19 1.975(3) . ?
V1 O23 1.976(3) . ?
V1 O16 2.022(3) . ?
V1 O4 2.033(3) . ?
V1 O1 2.043(3) . ?
V1 V4 2.9901(9) 3_755 ?
V1 V2 3.3749(9) . ?
V1 V4 7.8834(9) . ?
V2 O23 1.726(2) . ?
V2 O21 1.941(3) . ?
V2 O22 1.962(2) . ?
V2 O2 2.016(3) . ?
V2 O5 2.031(3) . ?
V2 O7 2.113(3) . ?
V2 V3 3.0068(9) . ?
V3 O24 1.823(3) . ?
V3 O22 1.965(2) . ?
V3 O21 1.968(2) . ?
V3 O10 2.036(3) . ?
V3 O13 2.039(3) . ?
V3 O8 2.078(3) . ?
V3 V4 3.3893(8) . ?
V4 O24 1.907(3) . ?
V4 O20 1.955(3) 3_755 ?
V4 O19 1.973(3) 3_755 ?
V4 O11 2.020(3) . ?
V4 O14 2.024(3) . ?
V4 O17 2.057(3) 3_755 ?
O1 C1 1.260(5) . ?
O2 C1 1.249(5) . ?
C1 C2 1.543(5) . ?
C2 O3 1.415(5) . ?
C2 C3 1.528(7) . ?
C2 C9 1.540(7) . ?
O3 H3 0.8400 . ?
C3 C4 1.392(7) . ?
C3 C8 1.428(8) . ?
C4 C5 1.384(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.374(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.367(8) . ?
C9 C10 1.384(9) . ?
C10 C11 1.379(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.366(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.260(4) . ?
O5 C15 1.262(4) . ?
C15 C16 1.536(5) . ?
C16 O6 1.419(5) . ?
C16 C23 1.536(6) . ?
C16 C17 1.539(6) . ?
O6 H6A 0.8400 . ?
C17 C18 1.384(6) . ?
C17 C22 1.404(6) . ?
C18 C19 1.386(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(8) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.383(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.362(6) . ?
C23 C28 1.394(6) . ?
C24 C25 1.378(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.363(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(8) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.253(5) . ?
O8 C29 1.258(5) . ?
C29 C30 1.538(15) . ?
C29 C30X 1.58(2) . ?
C30 O9 1.446(10) . ?
C30 C37 1.518(12) . ?
C30 C31 1.535(15) . ?
O9 H9 0.8400 . ?
C31 C36 1.381(7) . ?
C31 C32 1.382(7) . ?
C31 C30X 1.53(2) . ?
C32 C33 1.378(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.363(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.365(11) . ?
C37 C42 1.392(10) . ?
C38 C39 1.409(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.424(15) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C30X O9X 1.440(13) . ?
C30X C37X 1.517(14) . ?
O9X H9X 0.8400 . ?
C37X C38X 1.385(13) . ?
C37X C42X 1.387(12) . ?
C38X C39X 1.429(13) . ?
C38X H38X 0.9500 . ?
C39X C40X 1.427(14) . ?
C39X H39X 0.9500 . ?
C40X C41X 1.420(15) . ?
C40X H40X 0.9500 . ?
C41X C42X 1.387(15) . ?
C41X H41X 0.9500 . ?
C42X H42X 0.9500 . ?
O10 C43 1.250(5) . ?
O11 C43 1.246(5) . ?
C43 C44 1.551(5) . ?
C44 O12 1.421(6) . ?
C44 C51 1.530(7) . ?
C44 C45 1.532(6) . ?
O12 H12A 0.8400 . ?
C45 C46 1.366(7) . ?
C45 C50 1.397(7) . ?
C46 C47 1.367(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.375(10) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.378(7) . ?
C51 C56 1.414(7) . ?
C52 C53 1.396(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.341(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.386(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.364(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O13 C57 1.255(5) . ?
O14 C57 1.234(5) . ?
C57 C58 1.545(6) . ?
C57 C58X 1.658(13) . ?
C58 O15 1.432(7) . ?
C58 C65 1.513(8) . ?
C58 C59 1.523(8) . ?
O15 H15 0.8400 . ?
C59 C60 1.379(8) . ?
C59 C64 1.383(9) . ?
C60 C61 1.390(9) . ?
C60 H60 0.9500 . ?
C61 C62 1.333(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.330(10) . ?
C62 H62 0.9500 . ?
C63 C64 1.410(11) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.378(8) . ?
C65 C70 1.404(8) . ?
C66 C67 1.395(8) . ?
C66 H66 0.9500 . ?
C67 C68 1.346(9) . ?
C67 H67 0.9500 . ?
C68 C69 1.327(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.405(10) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C58X O15X 1.471(15) . ?
C58X C65X 1.504(15) . ?
C58X C59X 1.536(15) . ?
O15X H15X 0.8400 . ?
C59X C60X 1.396(14) . ?
C59X C64X 1.398(13) . ?
C60X C61X 1.420(14) . ?
C60X H60X 0.9500 . ?
C61X C62X 1.319(14) . ?
C61X H61X 0.9500 . ?
C62X C63X 1.281(14) . ?
C62X H62X 0.9500 . ?
C63X C64X 1.417(14) . ?
C63X H63X 0.9500 . ?
C64X H64X 0.9500 . ?
C65X C66X 1.382(14) . ?
C65X C70X 1.383(13) . ?
C66X C67X 1.403(14) . ?
C66X H66X 0.9500 . ?
C67X C68X 1.349(14) . ?
C67X H67X 0.9500 . ?
C68X C69X 1.342(14) . ?
C68X H68X 0.9500 . ?
C69X C70X 1.420(14) . ?
C69X H69X 0.9500 . ?
C70X H70X 0.9500 . ?
O16 C71 1.259(5) . ?
O17 C71 1.262(5) . ?
C71 C72 1.539(6) . ?
C72 O18 1.419(6) . ?
C72 C73 1.525(7) . ?
C72 C79 1.541(8) . ?
O18 H18A 0.8400 . ?
C73 C78 1.387(6) . ?
C73 C74 1.390(7) . ?
C74 C75 1.365(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.381(7) . ?
C75 H75 0.9500 . ?
C76 C77 1.364(8) . ?
C76 H76 0.9500 . ?
C77 C78 1.380(7) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.381(8) . ?
C79 C80 1.393(8) . ?
C80 C81 1.413(14) . ?
C80 H80 0.9500 . ?
C81 C82 1.360(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.342(12) . ?
C82 H82 0.9500 . ?
C83 C84 1.374(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.438(5) . ?
C85 C86 1.460(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.559(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O20 C88 1.406(7) . ?
O20 C88X 1.504(14) . ?
C88 C89 1.669(10) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.557(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C88X C89X 1.662(16) . ?
C88X H88C 0.9900 . ?
C88X H88D 0.9900 . ?
C89X C90X 1.545(19) . ?
C89X H89C 0.9900 . ?
C89X H89D 0.9900 . ?
C90X H90D 0.9800 . ?
C90X H90E 0.9800 . ?
C90X H90F 0.9800 . ?
O21 C91 1.440(5) . ?
C91 C92X 1.360(19) . ?
C91 C92 1.375(9) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 H91C 0.9900 . ?
C91 H91D 0.9900 . ?
C92 C93 1.400(11) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C92X C93X 1.40(2) . ?
C92X H92C 0.9900 . ?
C92X H92D 0.9900 . ?
C93X H93D 0.9800 . ?
C93X H93E 0.9800 . ?
C93X H93F 0.9800 . ?
O22 C94 1.451(5) . ?
C94 C95 1.458(7) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.521(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
Na1 O23 3.028(2) . ?
Na1 O24 3.049(2) . ?
N1 C97 1.186(12) . ?
C97 C98 1.456(14) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1X C97X 1.189(14) . ?
C97X C98X 1.478(16) . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?
N2 C99 1.180(15) . ?
C99 C100 1.484(17) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6A N1 0.84 2.14 2.681(12) 121.7 2_645 yes
O9 H9 O7 0.84 1.98 2.484(11) 117.3 . yes
O12 H12A N2 0.84 2.03 2.870(15) 179.6 . yes
O15 H15 O14 0.84 2.09 2.498(5) 109.5 . yes
O18 H18A N2 0.84 2.22 2.956(10) 146.4 3_755 yes
C88X H88C O4 0.99 2.41 2.95(2) 114.1 . yes
C88X H88D O14 0.99 2.40 3.06(2) 124.0 3_755 yes
C91 H91A O13 0.99 2.57 3.101(6) 113.8 . yes
C91 H91B O2 0.99 2.32 3.019(6) 127.1 . yes
C94 H94A O10 0.99 2.47 3.127(5) 123.4 . yes
C94 H94B O5 0.99 2.49 3.065(5) 116.4 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V2 O2 C1 O1 6.7(6) . . . . ?
V2 O2 C1 C2 -170.8(3) . . . . ?
V1 O1 C1 O2 2.5(7) . . . . ?
V1 O1 C1 C2 180.0(3) . . . . ?
O2 C1 C2 O3 -159.9(4) . . . . ?
O1 C1 C2 O3 22.3(5) . . . . ?
O2 C1 C2 C3 81.0(5) . . . . ?
O1 C1 C2 C3 -96.8(4) . . . . ?
O2 C1 C2 C9 -42.6(5) . . . . ?
O1 C1 C2 C9 139.6(4) . . . . ?
O3 C2 C3 C4 33.3(6) . . . . ?
C9 C2 C3 C4 -86.4(6) . . . . ?
C1 C2 C3 C4 151.6(5) . . . . ?
O3 C2 C3 C8 -144.2(5) . . . . ?
C9 C2 C3 C8 96.1(6) . . . . ?
C1 C2 C3 C8 -25.9(7) . . . . ?
C8 C3 C4 C5 -1.0(10) . . . . ?
C2 C3 C4 C5 -178.7(6) . . . . ?
C3 C4 C5 C6 0.5(12) . . . . ?
C4 C5 C6 C7 0.8(13) . . . . ?
C5 C6 C7 C8 -1.4(13) . . . . ?
C6 C7 C8 C3 0.9(11) . . . . ?
C4 C3 C8 C7 0.4(9) . . . . ?
C2 C3 C8 C7 178.0(6) . . . . ?
O3 C2 C9 C14 -158.2(5) . . . . ?
C3 C2 C9 C14 -37.1(6) . . . . ?
C1 C2 C9 C14 83.7(6) . . . . ?
O3 C2 C9 C10 24.4(6) . . . . ?
C3 C2 C9 C10 145.4(5) . . . . ?
C1 C2 C9 C10 -93.8(5) . . . . ?
C14 C9 C10 C11 2.8(9) . . . . ?
C2 C9 C10 C11 -179.6(6) . . . . ?
C9 C10 C11 C12 -1.5(12) . . . . ?
C10 C11 C12 C13 -1.0(15) . . . . ?
C11 C12 C13 C14 2.2(15) . . . . ?
C10 C9 C14 C13 -1.7(10) . . . . ?
C2 C9 C14 C13 -179.2(6) . . . . ?
C12 C13 C14 C9 -0.8(12) . . . . ?
V1 O4 C15 O5 12.7(6) . . . . ?
V1 O4 C15 C16 -167.0(3) . . . . ?
V2 O5 C15 O4 5.5(6) . . . . ?
V2 O5 C15 C16 -174.8(3) . . . . ?
O4 C15 C16 O6 -169.7(4) . . . . ?
O5 C15 C16 O6 10.6(5) . . . . ?
O4 C15 C16 C23 -52.8(5) . . . . ?
O5 C15 C16 C23 127.5(4) . . . . ?
O4 C15 C16 C17 69.5(5) . . . . ?
O5 C15 C16 C17 -110.2(4) . . . . ?
O6 C16 C17 C18 -154.0(4) . . . . ?
C23 C16 C17 C18 87.2(5) . . . . ?
C15 C16 C17 C18 -33.9(6) . . . . ?
O6 C16 C17 C22 29.7(6) . . . . ?
C23 C16 C17 C22 -89.1(5) . . . . ?
C15 C16 C17 C22 149.8(4) . . . . ?
C22 C17 C18 C19 -0.4(7) . . . . ?
C16 C17 C18 C19 -176.6(5) . . . . ?
C17 C18 C19 C20 -0.1(8) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C19 C20 C21 C22 -0.7(11) . . . . ?
C20 C21 C22 C17 0.2(11) . . . . ?
C18 C17 C22 C21 0.4(8) . . . . ?
C16 C17 C22 C21 176.8(6) . . . . ?
O6 C16 C23 C24 -152.5(4) . . . . ?
C15 C16 C23 C24 89.7(5) . . . . ?
C17 C16 C23 C24 -32.2(5) . . . . ?
O6 C16 C23 C28 27.2(5) . . . . ?
C15 C16 C23 C28 -90.6(5) . . . . ?
C17 C16 C23 C28 147.5(4) . . . . ?
C28 C23 C24 C25 -0.9(8) . . . . ?
C16 C23 C24 C25 178.8(5) . . . . ?
C23 C24 C25 C26 -0.3(9) . . . . ?
C24 C25 C26 C27 1.0(10) . . . . ?
C25 C26 C27 C28 -0.6(10) . . . . ?
C24 C23 C28 C27 1.4(8) . . . . ?
C16 C23 C28 C27 -178.4(5) . . . . ?
C26 C27 C28 C23 -0.7(10) . . . . ?
V2 O7 C29 O8 1.7(6) . . . . ?
V2 O7 C29 C30 179.3(5) . . . . ?
V2 O7 C29 C30X -172.9(7) . . . . ?
V3 O8 C29 O7 -3.3(6) . . . . ?
V3 O8 C29 C30 179.3(6) . . . . ?
V3 O8 C29 C30X 171.8(7) . . . . ?
O7 C29 C30 O9 -9.3(10) . . . . ?
O8 C29 C30 O9 168.4(7) . . . . ?
O7 C29 C30 C37 111.1(6) . . . . ?
O8 C29 C30 C37 -71.2(9) . . . . ?
O7 C29 C30 C31 -128.0(5) . . . . ?
O8 C29 C30 C31 49.7(8) . . . . ?
O9 C30 C31 C36 86.8(9) . . . . ?
C37 C30 C31 C36 -36.6(11) . . . . ?
C29 C30 C31 C36 -153.6(6) . . . . ?
O9 C30 C31 C32 -82.3(9) . . . . ?
C37 C30 C31 C32 154.2(7) . . . . ?
C29 C30 C31 C32 37.3(9) . . . . ?
C36 C31 C32 C33 -2.6(8) . . . . ?
C30X C31 C32 C33 -179.0(8) . . . . ?
C30 C31 C32 C33 167.2(6) . . . . ?
C31 C32 C33 C34 0.7(9) . . . . ?
C32 C33 C34 C35 1.8(10) . . . . ?
C33 C34 C35 C36 -2.5(12) . . . . ?
C34 C35 C36 C31 0.6(12) . . . . ?
C32 C31 C36 C35 1.9(10) . . . . ?
C30X C31 C36 C35 178.7(9) . . . . ?
C30 C31 C36 C35 -167.4(8) . . . . ?
O9 C30 C37 C38 -167.3(11) . . . . ?
C31 C30 C37 C38 -46.5(14) . . . . ?
C29 C30 C37 C38 74.4(12) . . . . ?
O9 C30 C37 C42 13.4(16) . . . . ?
C31 C30 C37 C42 134.2(9) . . . . ?
C29 C30 C37 C42 -104.9(10) . . . . ?
C42 C37 C38 C39 -1.0(16) . . . . ?
C30 C37 C38 C39 179.7(11) . . . . ?
C37 C38 C39 C40 -3(2) . . . . ?
C38 C39 C40 C41 7(3) . . . . ?
C39 C40 C41 C42 -6(3) . . . . ?
C38 C37 C42 C41 2.1(15) . . . . ?
C30 C37 C42 C41 -178.6(11) . . . . ?
C40 C41 C42 C37 1.1(19) . . . . ?
C36 C31 C30X O9X 82.4(11) . . . . ?
C32 C31 C30X O9X -101.2(11) . . . . ?
C36 C31 C30X C37X -38.3(14) . . . . ?
C32 C31 C30X C37X 138.2(11) . . . . ?
C36 C31 C30X C29 -166.0(7) . . . . ?
C32 C31 C30X C29 10.5(13) . . . . ?
O7 C29 C30X O9X 0.6(13) . . . . ?
O8 C29 C30X O9X -174.7(8) . . . . ?
O7 C29 C30X C37X 118.9(9) . . . . ?
O8 C29 C30X C37X -56.4(12) . . . . ?
O7 C29 C30X C31 -112.1(8) . . . . ?
O8 C29 C30X C31 72.5(9) . . . . ?
O9X C30X C37X C38X -167.0(16) . . . . ?
C31 C30X C37X C38X -48(2) . . . . ?
C29 C30X C37X C38X 78(2) . . . . ?
O9X C30X C37X C42X 15(2) . . . . ?
C31 C30X C37X C42X 133.5(14) . . . . ?
C29 C30X C37X C42X -100.5(16) . . . . ?
C42X C37X C38X C39X -3(3) . . . . ?
C30X C37X C38X C39X 179.2(16) . . . . ?
C37X C38X C39X C40X 1(2) . . . . ?
C38X C39X C40X C41X 2(3) . . . . ?
C39X C40X C41X C42X -5(4) . . . . ?
C40X C41X C42X C37X 4(4) . . . . ?
C38X C37X C42X C41X 0(3) . . . . ?
C30X C37X C42X C41X 178(2) . . . . ?
V4 O11 C43 O10 0.6(6) . . . . ?
V4 O11 C43 C44 -178.1(3) . . . . ?
V3 O10 C43 O11 5.6(6) . . . . ?
V3 O10 C43 C44 -175.8(3) . . . . ?
O11 C43 C44 O12 0.4(5) . . . . ?
O10 C43 C44 O12 -178.4(3) . . . . ?
O11 C43 C44 C51 115.4(4) . . . . ?
O10 C43 C44 C51 -63.3(5) . . . . ?
O11 C43 C44 C45 -121.5(4) . . . . ?
O10 C43 C44 C45 59.7(5) . . . . ?
O12 C44 C45 C46 26.5(7) . . . . ?
C51 C44 C45 C46 -90.9(7) . . . . ?
C43 C44 C45 C46 147.5(6) . . . . ?
O12 C44 C45 C50 -160.4(5) . . . . ?
C51 C44 C45 C50 82.2(6) . . . . ?
C43 C44 C45 C50 -39.3(7) . . . . ?
C50 C45 C46 C47 1.0(12) . . . . ?
C44 C45 C46 C47 174.6(8) . . . . ?
C45 C46 C47 C48 2.0(16) . . . . ?
C46 C47 C48 C49 -4.4(16) . . . . ?
C47 C48 C49 C50 3.7(13) . . . . ?
C46 C45 C50 C49 -1.6(9) . . . . ?
C44 C45 C50 C49 -174.9(5) . . . . ?
C48 C49 C50 C45 -0.8(10) . . . . ?
O12 C44 C51 C52 15.6(5) . . . . ?
C45 C44 C51 C52 135.4(5) . . . . ?
C43 C44 C51 C52 -101.0(5) . . . . ?
O12 C44 C51 C56 -167.6(4) . . . . ?
C45 C44 C51 C56 -47.9(5) . . . . ?
C43 C44 C51 C56 75.7(5) . . . . ?
C56 C51 C52 C53 1.4(8) . . . . ?
C44 C51 C52 C53 178.2(5) . . . . ?
C51 C52 C53 C54 0.9(10) . . . . ?
C52 C53 C54 C55 -2.9(10) . . . . ?
C53 C54 C55 C56 2.7(9) . . . . ?
C54 C55 C56 C51 -0.4(8) . . . . ?
C52 C51 C56 C55 -1.6(7) . . . . ?
C44 C51 C56 C55 -178.5(4) . . . . ?
V4 O14 C57 O13 3.5(7) . . . . ?
V4 O14 C57 C58 175.2(3) . . . . ?
V4 O14 C57 C58X -146.4(6) . . . . ?
V3 O13 C57 O14 1.9(7) . . . . ?
V3 O13 C57 C58 -169.4(3) . . . . ?
V3 O13 C57 C58X 153.7(6) . . . . ?
O14 C57 C58 O15 -0.7(6) . . . . ?
O13 C57 C58 O15 171.7(4) . . . . ?
O14 C57 C58 C65 -120.7(5) . . . . ?
O13 C57 C58 C65 51.6(6) . . . . ?
O14 C57 C58 C59 116.8(5) . . . . ?
O13 C57 C58 C59 -70.9(6) . . . . ?
O15 C58 C59 C60 -54.8(8) . . . . ?
C65 C58 C59 C60 63.6(8) . . . . ?
C57 C58 C59 C60 -172.2(6) . . . . ?
O15 C58 C59 C64 117.3(10) . . . . ?
C65 C58 C59 C64 -124.4(10) . . . . ?
C57 C58 C59 C64 -0.1(12) . . . . ?
C64 C59 C60 C61 7.2(15) . . . . ?
C58 C59 C60 C61 179.7(8) . . . . ?
C59 C60 C61 C62 -0.7(16) . . . . ?
C60 C61 C62 C63 2(2) . . . . ?
C61 C62 C63 C64 -10(3) . . . . ?
C60 C59 C64 C63 -13.9(18) . . . . ?
C58 C59 C64 C63 174.1(11) . . . . ?
C62 C63 C64 C59 16(2) . . . . ?
O15 C58 C65 C66 169.1(5) . . . . ?
C59 C58 C65 C66 50.9(7) . . . . ?
C57 C58 C65 C66 -71.0(7) . . . . ?
O15 C58 C65 C70 -12.6(8) . . . . ?
C59 C58 C65 C70 -130.9(6) . . . . ?
C57 C58 C65 C70 107.2(7) . . . . ?
C70 C65 C66 C67 2.1(10) . . . . ?
C58 C65 C66 C67 -179.6(6) . . . . ?
C65 C66 C67 C68 0.2(11) . . . . ?
C66 C67 C68 C69 0.0(13) . . . . ?
C67 C68 C69 C70 -2.5(15) . . . . ?
C66 C65 C70 C69 -4.5(11) . . . . ?
C58 C65 C70 C69 177.2(7) . . . . ?
C68 C69 C70 C65 4.8(15) . . . . ?
O14 C57 C58X O15X 135.5(9) . . . . ?
O13 C57 C58X O15X -19.1(12) . . . . ?
O14 C57 C58X C65X -109.3(10) . . . . ?
O13 C57 C58X C65X 96.2(10) . . . . ?
O14 C57 C58X C59X 11.0(12) . . . . ?
O13 C57 C58X C59X -143.6(9) . . . . ?
O15X C58X C59X C60X -55.5(14) . . . . ?
C65X C58X C59X C60X -168.8(11) . . . . ?
C57 C58X C59X C60X 73.5(13) . . . . ?
O15X C58X C59X C64X 122.5(14) . . . . ?
C65X C58X C59X C64X 9.2(18) . . . . ?
C57 C58X C59X C64X -108.5(13) . . . . ?
C64X C59X C60X C61X 0.4(5) . . . . ?
C58X C59X C60X C61X 178.6(13) . . . . ?
C59X C60X C61X C62X -2.2(6) . . . . ?
C60X C61X C62X C63X 6.6(14) . . . . ?
C61X C62X C63X C64X -8.4(17) . . . . ?
C60X C59X C64X C63X -2.2(12) . . . . ?
C58X C59X C64X C63X 179.7(15) . . . . ?
C62X C63X C64X C59X 6.0(16) . . . . ?
O15X C58X C65X C66X 148.0(19) . . . . ?
C59X C58X C65X C66X -97(2) . . . . ?
C57 C58X C65X C66X 25(2) . . . . ?
O15X C58X C65X C70X -30(2) . . . . ?
C59X C58X C65X C70X 85(2) . . . . ?
C57 C58X C65X C70X -153.4(17) . . . . ?
C70X C65X C66X C67X 2(4) . . . . ?
C58X C65X C66X C67X -176(2) . . . . ?
C65X C66X C67X C68X -3(4) . . . . ?
C66X C67X C68X C69X -1(4) . . . . ?
C67X C68X C69X C70X 7(5) . . . . ?
C66X C65X C70X C69X 3(4) . . . . ?
C58X C65X C70X C69X -178(2) . . . . ?
C68X C69X C70X C65X -8(4) . . . . ?
V1 O16 C71 O17 -6.8(7) . . . . ?
V1 O16 C71 C72 169.1(3) . . . . ?
V4 O17 C71 O16 6.5(7) 3_755 . . . ?
V4 O17 C71 C72 -169.5(3) 3_755 . . . ?
O16 C71 C72 O18 171.4(4) . . . . ?
O17 C71 C72 O18 -12.3(6) . . . . ?
O16 C71 C72 C73 52.4(6) . . . . ?
O17 C71 C72 C73 -131.3(4) . . . . ?
O16 C71 C72 C79 -70.2(5) . . . . ?
O17 C71 C72 C79 106.1(5) . . . . ?
O18 C72 C73 C78 82.4(5) . . . . ?
C71 C72 C73 C78 -156.7(4) . . . . ?
C79 C72 C73 C78 -39.5(6) . . . . ?
O18 C72 C73 C74 -92.1(5) . . . . ?
C71 C72 C73 C74 28.8(6) . . . . ?
C79 C72 C73 C74 146.0(5) . . . . ?
C78 C73 C74 C75 0.4(7) . . . . ?
C72 C73 C74 C75 175.1(5) . . . . ?
C73 C74 C75 C76 1.5(8) . . . . ?
C74 C75 C76 C77 -2.2(8) . . . . ?
C75 C76 C77 C78 1.0(9) . . . . ?
C76 C77 C78 C73 0.9(8) . . . . ?
C74 C73 C78 C77 -1.6(7) . . . . ?
C72 C73 C78 C77 -176.4(5) . . . . ?
O18 C72 C79 C84 -162.9(4) . . . . ?
C73 C72 C79 C84 -43.0(6) . . . . ?
C71 C72 C79 C84 79.0(5) . . . . ?
O18 C72 C79 C80 18.8(7) . . . . ?
C73 C72 C79 C80 138.7(5) . . . . ?
C71 C72 C79 C80 -99.3(6) . . . . ?
C84 C79 C80 C81 -1.8(10) . . . . ?
C72 C79 C80 C81 176.6(7) . . . . ?
C79 C80 C81 C82 2.2(15) . . . . ?
C80 C81 C82 C83 -2.0(16) . . . . ?
C81 C82 C83 C84 1.2(14) . . . . ?
C82 C83 C84 C79 -0.8(10) . . . . ?
C80 C79 C84 C83 1.1(8) . . . . ?
C72 C79 C84 C83 -177.3(5) . . . . ?
V4 O19 C85 C86 -79.7(5) 3_755 . . . ?
V1 O19 C85 C86 86.1(5) . . . . ?
O19 C85 C86 C87 -174.6(4) . . . . ?
V1 O20 C88 C89 -103.4(5) . . . . ?
V4 O20 C88 C89 98.2(6) 3_755 . . . ?
O20 C88 C89 C90 177.4(12) . . . . ?
V1 O20 C88X C89X 106.6(11) . . . . ?
V4 O20 C88X C89X -132.5(9) 3_755 . . . ?
O20 C88X C89X C90X 159.1(16) . . . . ?
V2 O21 C91 C92X -86(2) . . . . ?
V3 O21 C91 C92X 61(2) . . . . ?
V2 O21 C91 C92 118.9(6) . . . . ?
V3 O21 C91 C92 -94.6(6) . . . . ?
O21 C91 C92 C93 -58.1(9) . . . . ?
O21 C91 C92X C93X -159(2) . . . . ?
V2 O22 C94 C95 -97.0(4) . . . . ?
V3 O22 C94 C95 121.9(4) . . . . ?
O22 C94 C95 C96 -61.9(6) . . . . ?
O21 V2 O23 V1 142.26(16) . . . . ?
O22 V2 O23 V1 -136.08(16) . . . . ?
O2 V2 O23 V1 48.79(18) . . . . ?
O5 V2 O23 V1 -40.85(18) . . . . ?
O7 V2 O23 V1 -5.8(7) . . . . ?
V3 V2 O23 V1 -176.51(13) . . . . ?
O21 V2 O23 Na1 -38.01(13) . . . . ?
O22 V2 O23 Na1 43.65(12) . . . . ?
O2 V2 O23 Na1 -131.48(12) . . . . ?
O5 V2 O23 Na1 138.88(11) . . . . ?
O7 V2 O23 Na1 173.9(5) . . . . ?
V3 V2 O23 Na1 3.22(12) . . . . ?
V1 V2 O23 Na1 179.7(2) . . . . ?
O22 V3 O24 V4 142.42(16) . . . . ?
O21 V3 O24 V4 -137.81(17) . . . . ?
O10 V3 O24 V4 48.09(18) . . . . ?
O13 V3 O24 V4 -43.58(18) . . . . ?
V2 V3 O24 V4 -177.04(13) . . . . ?
O22 V3 O24 Na1 -38.74(12) . . . . ?
O21 V3 O24 Na1 41.04(12) . . . . ?
O10 V3 O24 Na1 -133.06(11) . . . . ?
O13 V3 O24 Na1 135.26(12) . . . . ?
V2 V3 O24 Na1 1.80(11) . . . . ?
V4 V3 O24 Na1 178.8(2) . . . . ?
