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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/7/71/52/7715259.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_7715259
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 Na0.75 O48 V8, 8(C2 H3 N)'
_chemical_formula_sum            'C208 H212 N8 Na0.75 O48 V8'
_chemical_formula_weight         4016.61
_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     direct
_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                 110.694(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.392(4)
_cell_length_b                   19.182(3)
_cell_length_c                   25.315(5)
_cell_measurement_reflns_used    6764
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      18.58
_cell_measurement_theta_min      2.23
_cell_volume                     9718(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6904
_diffrn_reflns_av_R_equivalents  0.1126
_diffrn_reflns_av_unetI/netI     0.1030
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79020
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.471
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.914
_diffrn_source                   'Daresbury SRS station 9.8'
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.948
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2008/1
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4185
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7453
_exptl_transmission_factor_min   0.6636
_refine_diff_density_max         1.133
_refine_diff_density_min         -1.023
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1241
_refine_ls_number_reflns         18641
_refine_ls_number_restraints     1332
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1668
_refine_ls_R_factor_gt           0.1066
_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)+(0.1980P)²+19.8078P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2962
_refine_ls_wR_factor_ref         0.3530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10210
_reflns_number_total             18641
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00078a2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7715254--7715261.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7715259
_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   0.948
_shelx_estimated_absorpt_t_max   0.980
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.52573(6) 0.68928(6) 0.59087(5) 0.0433(3) Uani 1 1 d . . . . .
V2 V 0.62051(6) 0.67933(7) 0.52830(5) 0.0468(3) Uani 1 1 d . . . . .
V3 V 0.65300(6) 0.55942(6) 0.44191(5) 0.0405(3) Uani 1 1 d . . . . .
V4 V 0.58887(6) 0.42289(6) 0.39428(5) 0.0448(3) Uani 1 1 d . . . . .
O1 O 0.5729(2) 0.7825(3) 0.6112(2) 0.0496(12) Uani 1 1 d . . . . .
O2 O 0.6435(3) 0.7753(3) 0.5651(2) 0.0567(13) Uani 1 1 d . . . . .
C1 C 0.6193(4) 0.8044(4) 0.5984(3) 0.0530(18) Uani 1 1 d . . . . .
C2 C 0.6533(4) 0.8727(4) 0.6262(4) 0.062(2) Uani 1 1 d . . . . .
O3 O 0.7011(4) 0.8950(4) 0.6025(4) 0.095(2) Uani 1 1 d . . . . .
H3 H 0.681729 0.917417 0.572743 0.142 Uiso 1 1 calc R U . . .
C3 C 0.6923(4) 0.8486(5) 0.6878(4) 0.078(2) Uani 1 1 d D U . . .
C4 C 0.6600(5) 0.8421(5) 0.7259(4) 0.083(2) Uani 1 1 d D U . . .
H4 H 0.613609 0.852155 0.713981 0.099 Uiso 1 1 calc R U . . .
C5 C 0.6930(6) 0.8214(6) 0.7808(4) 0.106(3) Uani 1 1 d D U . . .
H5 H 0.670198 0.819491 0.806818 0.127 Uiso 1 1 calc R U . . .
C6 C 0.7581(6) 0.8037(8) 0.7971(6) 0.133(4) Uani 1 1 d D U . . .
H6 H 0.780538 0.787193 0.834414 0.160 Uiso 1 1 calc R U . . .
C7 C 0.7920(6) 0.8093(9) 0.7611(6) 0.139(4) Uani 1 1 d D U . . .
H7 H 0.838174 0.797927 0.773564 0.167 Uiso 1 1 calc R U . . .
C8 C 0.7592(5) 0.8317(7) 0.7060(5) 0.115(3) Uani 1 1 d D U . . .
H8 H 0.782945 0.835320 0.680713 0.138 Uiso 1 1 calc R U . . .
C9 C 0.6052(4) 0.9316(4) 0.6214(4) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.5459(5) 0.9365(5) 0.5780(4) 0.068(2) Uani 1 1 d . . . . .
H10 H 0.532690 0.899785 0.551198 0.081 Uiso 1 1 calc R U . . .
C11 C 0.5045(5) 0.9928(5) 0.5718(5) 0.079(3) Uani 1 1 d . . . . .
H11 H 0.463979 0.995505 0.540226 0.095 Uiso 1 1 calc R U . . .
C12 C 0.5215(5) 1.0453(5) 0.6112(5) 0.079(3) Uani 1 1 d . . . . .
H12 H 0.491929 1.083286 0.608254 0.094 Uiso 1 1 calc R U . . .
C13 C 0.5823(6) 1.0422(5) 0.6551(4) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.596065 1.079638 0.681203 0.101 Uiso 1 1 calc R U . . .
C14 C 0.6237(5) 0.9840(5) 0.6611(4) 0.073(2) Uani 1 1 d . . . . .
H14 H 0.664337 0.980627 0.692511 0.087 Uiso 1 1 calc R U . . .
O4 O 0.7200(2) 0.6669(3) 0.5539(2) 0.0580(13) Uani 1 1 d . . . . .
O5 O 0.7422(2) 0.5836(3) 0.5018(2) 0.0475(11) Uani 1 1 d . . . . .
C15 C 0.7586(3) 0.6280(4) 0.5403(3) 0.0465(17) Uani 1 1 d . . . . .
C16 C 0.8341(4) 0.6372(5) 0.5759(3) 0.061(2) Uani 1 1 d . . . . .
O6 O 0.8401(3) 0.6882(4) 0.6181(3) 0.0780(18) Uani 1 1 d . . . . .
H6A H 0.866585 0.673830 0.649317 0.117 Uiso 1 1 calc R U . . .
C17 C 0.8601(4) 0.5692(5) 0.6060(3) 0.061(2) Uani 1 1 d . . . . .
C18 C 0.8702(5) 0.5613(6) 0.6621(4) 0.081(3) Uani 1 1 d . . . . .
H18 H 0.861664 0.599367 0.682639 0.098 Uiso 1 1 calc R U . . .
C19 C 0.8926(6) 0.4989(7) 0.6894(5) 0.096(3) Uani 1 1 d . . . . .
H19 H 0.898230 0.494862 0.728241 0.115 Uiso 1 1 calc R U . . .
C20 C 0.9070(6) 0.4430(8) 0.6625(5) 0.099(4) Uani 1 1 d . . . . .
H20 H 0.925004 0.401478 0.682574 0.118 Uiso 1 1 calc R U . . .
C21 C 0.8946(5) 0.4485(6) 0.6050(5) 0.080(3) Uani 1 1 d . . . . .
H21 H 0.900807 0.409503 0.584305 0.096 Uiso 1 1 calc R U . . .
C22 C 0.8728(4) 0.5124(5) 0.5781(4) 0.067(2) Uani 1 1 d . . . . .
H22 H 0.866522 0.516644 0.539141 0.081 Uiso 1 1 calc R U . . .
C23 C 0.8731(4) 0.6613(6) 0.5391(4) 0.079(2) Uani 1 1 d . U . . .
C24 C 0.9278(5) 0.7012(7) 0.5615(5) 0.106(3) Uani 1 1 d . U . . .
H24 H 0.938910 0.716165 0.599521 0.127 Uiso 1 1 calc R U . . .
C25 C 0.9682(6) 0.7217(10) 0.5331(6) 0.138(4) Uani 1 1 d . U . . .
H25 H 1.004694 0.752375 0.550231 0.166 Uiso 1 1 calc R U . . .
C26 C 0.9554(7) 0.6973(10) 0.4791(6) 0.136(4) Uani 1 1 d . U . . .
H26 H 0.981510 0.712890 0.457882 0.163 Uiso 1 1 calc R U . . .
C27 C 0.9043(5) 0.6499(8) 0.4560(5) 0.107(3) Uani 1 1 d . U . . .
H27 H 0.897618 0.629075 0.420375 0.128 Uiso 1 1 calc R U . . .
C28 C 0.8628(4) 0.6332(7) 0.4857(4) 0.084(3) Uani 1 1 d . U . . .
H28 H 0.826557 0.602054 0.469415 0.101 Uiso 1 1 calc R U . . .
O7 O 0.6211(2) 0.7314(3) 0.4598(2) 0.0526(12) Uani 1 1 d . . . . .
O8 O 0.6462(3) 0.6543(3) 0.4044(2) 0.0554(13) Uani 1 1 d . . . . .
C29 C 0.6329(4) 0.7133(4) 0.4172(3) 0.0549(19) Uani 1 1 d . . . . .
C30 C 0.6256(7) 0.7724(5) 0.3747(5) 0.094(4) Uani 1 1 d . . . . .
O9 O 0.5964(5) 0.8331(4) 0.3947(4) 0.108(3) Uani 1 1 d . . . . .
H9 H 0.625064 0.864994 0.405486 0.162 Uiso 1 1 calc R U . . .
C31 C 0.6827(6) 0.7901(6) 0.3662(5) 0.113(4) Uani 1 1 d D U . . .
C32 C 0.6828(6) 0.8477(6) 0.3326(6) 0.145(5) Uani 1 1 d D U . . .
H32 H 0.642520 0.872973 0.315415 0.174 Uiso 1 1 calc R U . . .
C33 C 0.7405(7) 0.8692(8) 0.3235(7) 0.172(5) Uani 1 1 d D U . . .
H33 H 0.738528 0.908514 0.300208 0.207 Uiso 1 1 calc R U . . .
C34 C 0.8003(7) 0.8347(8) 0.3476(7) 0.187(6) Uani 1 1 d D U . . .
H34 H 0.839631 0.849187 0.341445 0.225 Uiso 1 1 calc R U . . .
C35 C 0.8003(7) 0.7780(8) 0.3811(7) 0.186(6) Uani 1 1 d D U . . .
H35 H 0.840933 0.753879 0.399843 0.224 Uiso 1 1 calc R U . . .
C36 C 0.7402(6) 0.7552(6) 0.3881(6) 0.133(4) Uani 1 1 d D U . . .
H36 H 0.741060 0.713834 0.408984 0.159 Uiso 1 1 calc R U . . .
C37 C 0.5663(6) 0.7549(6) 0.3170(4) 0.097(3) Uani 1 1 d D U . . .
C38 C 0.5052(6) 0.7870(8) 0.2982(6) 0.126(4) Uani 1 1 d D U . . .
H38 H 0.496365 0.823866 0.319712 0.152 Uiso 1 1 calc R U . . .
C39 C 0.4558(8) 0.7663(9) 0.2481(6) 0.161(5) Uani 1 1 d D U . . .
H39 H 0.412056 0.785261 0.237742 0.193 Uiso 1 1 calc R U . . .
C40 C 0.4700(7) 0.7188(9) 0.2138(6) 0.147(5) Uani 1 1 d D U . . .
H40 H 0.436567 0.706678 0.178839 0.176 Uiso 1 1 calc R U . . .
C41 C 0.5318(7) 0.6885(9) 0.2292(5) 0.139(4) Uani 1 1 d D U . . .
H41 H 0.542201 0.656270 0.205070 0.166 Uiso 1 1 calc R U . . .
C42 C 0.5796(6) 0.7067(7) 0.2821(4) 0.107(3) Uani 1 1 d D U . . .
H42 H 0.622215 0.684899 0.294051 0.128 Uiso 1 1 calc R U . . .
O10 O 0.7083(2) 0.5355(3) 0.3931(2) 0.0497(12) Uani 1 1 d . . . . .
O11 O 0.6600(2) 0.4347(3) 0.3557(2) 0.0509(12) Uani 1 1 d . . . . .
C43 C 0.7003(4) 0.4835(4) 0.3610(3) 0.0511(18) Uani 1 1 d . . . . .
C44 C 0.7447(5) 0.4801(6) 0.3251(4) 0.073(3) Uani 1 1 d . . . . .
O12 O 0.7295(4) 0.4139(6) 0.2948(4) 0.141(4) Uani 1 1 d . . . . .
H12A H 0.694510 0.397023 0.297334 0.212 Uiso 1 1 calc R U . . .
C45 C 0.8188(4) 0.4773(5) 0.3613(4) 0.0620(19) Uani 1 1 d . U . . .
C46 C 0.8414(5) 0.4543(5) 0.4163(4) 0.071(2) Uani 1 1 d . U . . .
H46 H 0.810447 0.442649 0.434095 0.085 Uiso 1 1 calc R U . . .
C47 C 0.9097(5) 0.4483(6) 0.4459(4) 0.079(2) Uani 1 1 d . U . . .
H47 H 0.924951 0.432799 0.484027 0.095 Uiso 1 1 calc R U . . .
C48 C 0.9544(5) 0.4637(7) 0.4217(5) 0.091(3) Uani 1 1 d . U . . .
H48 H 1.000665 0.457322 0.442300 0.109 Uiso 1 1 calc R U . . .
C49 C 0.9343(5) 0.4884(8) 0.3683(5) 0.109(4) Uani 1 1 d . U . . .
H49 H 0.966000 0.502077 0.351818 0.130 Uiso 1 1 calc R U . . .
C50 C 0.8657(5) 0.4934(7) 0.3380(5) 0.095(3) Uani 1 1 d . U . . .
H50 H 0.851119 0.508435 0.299815 0.113 Uiso 1 1 calc R U . . .
C51 C 0.7229(14) 0.5255(10) 0.2804(8) 0.086(4) Uani 0.565(14) 1 d D U P A 1
C52 C 0.7395(13) 0.5942(10) 0.2909(7) 0.089(4) Uani 0.565(14) 1 d D U P A 1
H52 H 0.767069 0.608127 0.327812 0.107 Uiso 0.565(14) 1 calc R U P A 1
C53 C 0.7164(11) 0.6445(10) 0.2480(7) 0.097(4) Uani 0.565(14) 1 d D U P A 1
H53 H 0.726588 0.692350 0.256324 0.116 Uiso 0.565(14) 1 calc R U P A 1
C54 C 0.679(2) 0.6240(11) 0.1940(9) 0.100(5) Uani 0.565(14) 1 d D U P A 1
H54 H 0.663671 0.657709 0.164727 0.120 Uiso 0.565(14) 1 calc R U P A 1
C55 C 0.6634(10) 0.5549(10) 0.1826(7) 0.098(4) Uani 0.565(14) 1 d D U P A 1
H55 H 0.638157 0.540081 0.145287 0.117 Uiso 0.565(14) 1 calc R U P A 1
C56 C 0.6854(10) 0.5068(10) 0.2266(7) 0.090(4) Uani 0.565(14) 1 d D U P A 1
H56 H 0.673823 0.459075 0.218743 0.108 Uiso 0.565(14) 1 calc R U P A 1
C51X C 0.7304(16) 0.5517(13) 0.2885(8) 0.079(4) Uani 0.435(14) 1 d D U P A 2
C52X C 0.7544(15) 0.6152(12) 0.3121(8) 0.086(5) Uani 0.435(14) 1 d D U P A 2
H52X H 0.778845 0.618006 0.351454 0.103 Uiso 0.435(14) 1 calc R U P A 2
C53X C 0.7437(13) 0.6757(12) 0.2793(9) 0.095(5) Uani 0.435(14) 1 d D U P A 2
H53X H 0.763561 0.718603 0.295452 0.114 Uiso 0.435(14) 1 calc R U P A 2
C54X C 0.7039(14) 0.6721(13) 0.2232(9) 0.101(5) Uani 0.435(14) 1 d D U P A 2
H54X H 0.694524 0.713468 0.201140 0.122 Uiso 0.435(14) 1 calc R U P A 2
C55X C 0.677(3) 0.6101(15) 0.1985(11) 0.101(5) Uani 0.435(14) 1 d D U P A 2
H55X H 0.651052 0.607678 0.159477 0.121 Uiso 0.435(14) 1 calc R U P A 2
C56X C 0.6902(13) 0.5504(12) 0.2325(9) 0.089(4) Uani 0.435(14) 1 d D U P A 2
H56X H 0.670484 0.507491 0.216282 0.107 Uiso 0.435(14) 1 calc R U P A 2
O13 O 0.6282(2) 0.3259(2) 0.4029(2) 0.0500(12) Uani 1 1 d . . . . .
O14 O 0.5595(2) 0.2554(3) 0.4261(2) 0.0496(12) Uani 1 1 d . . . . .
C57 C 0.6115(3) 0.2680(4) 0.4167(3) 0.0437(16) Uani 1 1 d . . . . .
C58 C 0.6625(4) 0.2067(4) 0.4238(3) 0.0512(18) Uani 1 1 d . . . . .
O15 O 0.7230(3) 0.2365(3) 0.4222(3) 0.0789(18) Uani 1 1 d . . . . .
H15 H 0.718695 0.245145 0.388575 0.118 Uiso 1 1 calc R U . . .
C59 C 0.6340(4) 0.1540(4) 0.3764(3) 0.0572(19) Uani 1 1 d . . . . .
C60 C 0.6786(5) 0.1181(6) 0.3578(4) 0.085(3) Uani 1 1 d . . . . .
H60 H 0.724616 0.129963 0.372801 0.101 Uiso 1 1 calc R U . . .
C61 C 0.6582(6) 0.0663(6) 0.3185(5) 0.095(3) Uani 1 1 d . . . . .
H61 H 0.689890 0.041485 0.307260 0.114 Uiso 1 1 calc R U . . .
C62 C 0.5896(6) 0.0498(6) 0.2949(5) 0.093(3) Uani 1 1 d . . . . .
H62 H 0.574449 0.014128 0.267264 0.112 Uiso 1 1 calc R U . . .
C63 C 0.5449(5) 0.0860(6) 0.3123(4) 0.077(3) Uani 1 1 d . . . . .
H63 H 0.498597 0.075502 0.296372 0.093 Uiso 1 1 calc R U . . .
C64 C 0.5669(5) 0.1376(5) 0.3526(4) 0.067(2) Uani 1 1 d . . . . .
H64 H 0.535393 0.162121 0.364302 0.080 Uiso 1 1 calc R U . . .
C65 C 0.6795(4) 0.1741(4) 0.4820(3) 0.0526(18) Uani 1 1 d . . . . .
C66 C 0.6435(4) 0.1198(5) 0.4917(4) 0.066(2) Uani 1 1 d . . . . .
H66 H 0.606024 0.102660 0.461488 0.079 Uiso 1 1 calc R U . . .
C67 C 0.6600(5) 0.0895(5) 0.5439(4) 0.075(3) Uani 1 1 d . . . . .
H67 H 0.633675 0.052374 0.549683 0.090 Uiso 1 1 calc R U . . .
C68 C 0.7138(5) 0.1125(6) 0.5871(4) 0.089(3) Uani 1 1 d . . . . .
H68 H 0.726307 0.090477 0.622911 0.107 Uiso 1 1 calc R U . . .
C69 C 0.7510(5) 0.1687(6) 0.5790(5) 0.090(3) Uani 1 1 d . . . . .
H69 H 0.788182 0.185914 0.609498 0.108 Uiso 1 1 calc R U . . .
C70 C 0.7332(5) 0.1988(5) 0.5263(4) 0.082(3) Uani 1 1 d . . . . .
H70 H 0.758335 0.237021 0.520556 0.098 Uiso 1 1 calc R U . . .
O16 O 0.5302(2) 0.3997(3) 0.3149(2) 0.0510(12) Uani 1 1 d . . . . .
O17 O 0.4599(2) 0.3184(3) 0.32516(19) 0.0484(12) Uani 1 1 d . . . . .
C71 C 0.4840(4) 0.3544(4) 0.2962(3) 0.0504(18) Uani 1 1 d . . . . .
C72 C 0.4564(4) 0.3419(5) 0.2319(3) 0.061(2) Uani 1 1 d . . . . .
O18 O 0.3927(3) 0.3122(4) 0.2187(3) 0.0805(19) Uani 1 1 d . . . . .
H18A H 0.363504 0.343534 0.207396 0.121 Uiso 1 1 calc R U . . .
C73 C 0.4481(5) 0.4111(6) 0.2006(4) 0.079(2) Uani 1 1 d . U . . .
C74 C 0.5016(6) 0.4399(6) 0.1896(5) 0.094(3) Uani 1 1 d . U . . .
H74 H 0.544046 0.417692 0.202952 0.113 Uiso 1 1 calc R U . . .
C75 C 0.4931(8) 0.5002(8) 0.1597(6) 0.128(4) Uani 1 1 d . U . . .
H75 H 0.529201 0.519079 0.150813 0.154 Uiso 1 1 calc R U . . .
C76 C 0.4309(9) 0.5351(9) 0.1418(7) 0.143(5) Uani 1 1 d . U . . .
H76 H 0.426455 0.579011 0.123471 0.172 Uiso 1 1 calc R U . . .
C77 C 0.3783(9) 0.5065(8) 0.1506(6) 0.135(4) Uani 1 1 d . U . . .
H77 H 0.335407 0.527538 0.135137 0.162 Uiso 1 1 calc R U . . .
C78 C 0.3867(6) 0.4461(7) 0.1823(5) 0.103(3) Uani 1 1 d . U . . .
H78 H 0.350572 0.428294 0.191671 0.123 Uiso 1 1 calc R U . . .
C79 C 0.5029(5) 0.2921(6) 0.2178(4) 0.077(2) Uani 1 1 d D U . . .
C80 C 0.5700(6) 0.2840(7) 0.2511(4) 0.095(3) Uani 1 1 d D U . . .
H80 H 0.588529 0.311391 0.284224 0.114 Uiso 1 1 calc R U . . .
C81 C 0.6103(7) 0.2368(7) 0.2366(5) 0.115(4) Uani 1 1 d D U . . .
H81 H 0.656503 0.233260 0.258728 0.138 Uiso 1 1 calc R U . . .
C82 C 0.5830(7) 0.1957(8) 0.1905(5) 0.126(4) Uani 1 1 d D U . . .
H82 H 0.610205 0.162238 0.181216 0.151 Uiso 1 1 calc R U . . .
C83 C 0.5189(7) 0.2014(7) 0.1579(6) 0.116(4) Uani 1 1 d D U . . .
H83 H 0.501042 0.172397 0.125596 0.140 Uiso 1 1 calc R U . . .
C84 C 0.4771(6) 0.2505(6) 0.1712(5) 0.102(3) Uani 1 1 d D U . . .
H84 H 0.431456 0.254544 0.147750 0.123 Uiso 1 1 calc R U . . .
O19 O 0.5256(2) 0.6955(3) 0.5143(2) 0.0524(12) Uani 1 1 d D U . . .
C85 C 0.4728(5) 0.6990(6) 0.4631(4) 0.100(3) Uani 1 1 d D U . . .
H85A H 0.432033 0.678646 0.466778 0.120 Uiso 1 1 calc R U . . .
H85B H 0.483688 0.672615 0.433819 0.120 Uiso 1 1 calc R U . . .
C86 C 0.4620(6) 0.7719(7) 0.4474(5) 0.114(4) Uani 1 1 d D U . . .
H86A H 0.502310 0.791525 0.442329 0.137 Uiso 1 1 calc R U . . .
H86B H 0.453340 0.798453 0.477650 0.137 Uiso 1 1 calc R U . . .
C87 C 0.4015(7) 0.7779(10) 0.3918(6) 0.162(7) Uani 1 1 d D U . . .
H87A H 0.409094 0.748749 0.362824 0.243 Uiso 1 1 calc R U . . .
H87B H 0.395931 0.826530 0.379252 0.243 Uiso 1 1 calc R U . . .
H87C H 0.361098 0.762064 0.398040 0.243 Uiso 1 1 calc R U . . .
O20 O 0.6120(2) 0.6450(3) 0.59872(19) 0.0475(11) Uani 1 1 d D U . . .
C88 C 0.6599(4) 0.6126(5) 0.6467(4) 0.073(2) Uani 1 1 d D U . . .
H88A H 0.635205 0.587165 0.667225 0.087 Uiso 1 1 calc R U . . .
H88B H 0.684306 0.577398 0.632892 0.087 Uiso 1 1 calc R U . . .
C89 C 0.7067(5) 0.6550(6) 0.6852(4) 0.097(3) Uani 1 1 d D U . . .
H89A H 0.683375 0.693471 0.696574 0.116 Uiso 1 1 calc R U . . .
H89B H 0.736185 0.675765 0.666800 0.116 Uiso 1 1 calc R U . . .
C90 C 0.7496(7) 0.6149(9) 0.7380(4) 0.137(6) Uani 1 1 d D U . . .
H90A H 0.741284 0.633053 0.771105 0.205 Uiso 1 1 calc R U . . .
H90B H 0.796976 0.620705 0.743343 0.205 Uiso 1 1 calc R U . . .
H90C H 0.737991 0.565275 0.733352 0.205 Uiso 1 1 calc R U . . .
O21 O 0.6567(2) 0.4601(2) 0.46258(18) 0.0409(10) Uani 1 1 d D . . . .
C91 C 0.7152(4) 0.4228(4) 0.4986(3) 0.065(2) Uani 1 1 d D . . . .
H91A H 0.726877 0.386874 0.475505 0.079 Uiso 1 1 calc R U . . .
H91B H 0.752961 0.455968 0.511733 0.079 Uiso 1 1 calc R U . . .
C92 C 0.7088(5) 0.3903(6) 0.5456(4) 0.088(3) Uani 1 1 d D . . . .
H92A H 0.750101 0.363773 0.565593 0.106 Uiso 1 1 calc R U . . .
H92B H 0.671274 0.356679 0.532916 0.106 Uiso 1 1 calc R U . . .
C93 C 0.6963(7) 0.4416(7) 0.5862(5) 0.109(4) Uani 1 1 d D . . . .
H93A H 0.731970 0.476603 0.597212 0.164 Uiso 1 1 calc R U . . .
H93B H 0.695726 0.416740 0.619825 0.164 Uiso 1 1 calc R U . . .
H93C H 0.653178 0.464648 0.567785 0.164 Uiso 1 1 calc R U . . .
O22 O 0.5722(2) 0.5217(2) 0.38268(18) 0.0431(10) Uani 1 1 d D U . . .
C94 C 0.5326(5) 0.5550(5) 0.3310(4) 0.103(3) Uani 1 1 d D U . . .
H94A H 0.563870 0.580563 0.317128 0.124 Uiso 1 1 calc R U . . .
H94B H 0.512658 0.517364 0.303410 0.124 Uiso 1 1 calc R U . . .
C95 C 0.4824(6) 0.5997(8) 0.3282(8) 0.153(5) Uani 1 1 d D U . . .
H95A H 0.466914 0.625533 0.291977 0.183 Uiso 1 1 calc R U . . .
H95B H 0.496204 0.633371 0.359871 0.183 Uiso 1 1 calc R U . . .
C96 C 0.4294(9) 0.5504(11) 0.3325(10) 0.193(8) Uani 1 1 d D U . . .
H96A H 0.389665 0.577022 0.330910 0.290 Uiso 1 1 calc R U . . .
H96B H 0.417550 0.517219 0.301065 0.290 Uiso 1 1 calc R U . . .
H96C H 0.446575 0.524986 0.368343 0.290 Uiso 1 1 calc R U . . .
O23 O 0.5281(2) 0.3970(2) 0.42242(19) 0.0427(10) Uani 1 1 d . . . . .
O24 O 0.6075(2) 0.5926(2) 0.48868(19) 0.0425(10) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.500000 0.500000 0.117(5) Uiso 0.75(3) 2 d S . . . .
N1 N 0.8793(8) 0.2872(12) 0.5188(8) 0.123(7) Uani 0.585(12) 1 d D U P B 1
C97 C 0.8670(12) 0.2849(15) 0.4690(10) 0.120(7) Uani 0.585(12) 1 d D U P B 1
C98 C 0.8557(11) 0.2758(15) 0.4095(9) 0.123(7) Uani 0.585(12) 1 d D U P B 1
H98A H 0.897562 0.262031 0.404789 0.185 Uiso 0.585(12) 1 calc R U P B 1
H98B H 0.839940 0.319825 0.389502 0.185 Uiso 0.585(12) 1 calc R U P B 1
H98C H 0.821967 0.239543 0.393828 0.185 Uiso 0.585(12) 1 calc R U P B 1
N1X N 0.7720(12) 0.2858(15) 0.3463(12) 0.115(8) Uani 0.415(12) 1 d D U P B 2
C97X C 0.8227(14) 0.3014(17) 0.3400(14) 0.105(8) Uani 0.415(12) 1 d D U P B 2
C98X C 0.8803(14) 0.3214(16) 0.3271(14) 0.108(9) Uani 0.415(12) 1 d D U P B 2
H98D H 0.866135 0.348068 0.291799 0.162 Uiso 0.415(12) 1 calc R U P B 2
H98E H 0.904476 0.279605 0.322909 0.162 Uiso 0.415(12) 1 calc R U P B 2
H98F H 0.909727 0.350300 0.357788 0.162 Uiso 0.415(12) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0107 0.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2952 0.5083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0062 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0350 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O19 V1 O23 95.0(2) . 3_666 ?
O19 V1 O20 78.4(2) . . ?
O23 V1 O20 97.1(2) 3_666 . ?
O19 V1 O14 94.2(2) . 3_666 ?
O23 V1 O14 88.66(19) 3_666 3_666 ?
O20 V1 O14 170.9(2) . 3_666 ?
O19 V1 O1 91.4(2) . . ?
O23 V1 O1 171.7(2) 3_666 . ?
O20 V1 O1 89.5(2) . . ?
O14 V1 O1 85.5(2) 3_666 . ?
O19 V1 O17 171.9(2) . 3_666 ?
O23 V1 O17 88.9(2) 3_666 3_666 ?
O20 V1 O17 94.2(2) . 3_666 ?
O14 V1 O17 93.0(2) 3_666 3_666 ?
O1 V1 O17 85.5(2) . 3_666 ?
O19 V1 V2 40.18(15) . . ?
O23 V1 V2 108.64(14) 3_666 . ?
O20 V1 V2 40.67(14) . . ?
O14 V1 V2 130.66(16) 3_666 . ?
O1 V1 V2 79.70(14) . . ?
O17 V1 V2 131.78(14) 3_666 . ?
O19 V1 V4 113.90(16) . 3_666 ?
O23 V1 V4 23.70(13) 3_666 3_666 ?
O20 V1 V4 113.78(15) . 3_666 ?
O14 V1 V4 73.90(15) 3_666 3_666 ?
O1 V1 V4 147.98(14) . 3_666 ?
O17 V1 V4 71.74(14) 3_666 3_666 ?
V2 V1 V4 132.29(5) . 3_666 ?
O24 V2 O19 95.4(2) . . ?
O24 V2 O20 98.1(2) . . ?
O19 V2 O20 78.2(2) . . ?
O24 V2 O7 91.3(2) . . ?
O19 V2 O7 95.0(2) . . ?
O20 V2 O7 168.8(2) . . ?
O24 V2 O4 90.4(2) . . ?
O19 V2 O4 171.9(2) . . ?
O20 V2 O4 95.5(2) . . ?
O7 V2 O4 90.5(2) . . ?
O24 V2 O2 172.1(2) . . ?
O19 V2 O2 90.4(2) . . ?
O20 V2 O2 88.4(2) . . ?
O7 V2 O2 82.7(2) . . ?
O4 V2 O2 84.5(2) . . ?
O24 V2 V1 109.48(14) . . ?
O19 V2 V1 39.75(14) . . ?
O20 V2 V1 40.88(14) . . ?
O7 V2 V1 129.75(16) . . ?
O4 V2 V1 132.64(16) . . ?
O2 V2 V1 78.43(15) . . ?
O24 V2 V3 26.03(14) . . ?
O19 V2 V3 115.10(15) . . ?
O20 V2 V3 117.39(15) . . ?
O7 V2 V3 73.51(15) . . ?
O4 V2 V3 72.17(15) . . ?
O2 V2 V3 146.05(15) . . ?
V1 V2 V3 135.51(5) . . ?
O24 V3 O21 98.1(2) . . ?
O24 V3 O22 95.3(2) . . ?
O21 V3 O22 77.89(18) . . ?
O24 V3 O5 90.7(2) . . ?
O21 V3 O5 94.79(19) . . ?
O22 V3 O5 171.12(19) . . ?
O24 V3 O8 91.3(2) . . ?
O21 V3 O8 168.2(2) . . ?
O22 V3 O8 94.3(2) . . ?
O5 V3 O8 92.2(2) . . ?
O24 V3 O10 172.7(2) . . ?
O21 V3 O10 88.0(2) . . ?
O22 V3 O10 89.8(2) . . ?
O5 V3 O10 84.8(2) . . ?
O8 V3 O10 83.1(2) . . ?
O24 V3 V4 106.39(15) . . ?
O21 V3 V4 39.93(13) . . ?
O22 V3 V4 39.25(13) . . ?
O5 V3 V4 132.45(15) . . ?
O8 V3 V4 130.22(16) . . ?
O10 V3 V4 80.87(15) . . ?
O24 V3 V2 26.34(14) . . ?
O21 V3 V2 118.69(14) . . ?
O22 V3 V2 114.25(14) . . ?
O5 V3 V2 73.60(14) . . ?
O8 V3 V2 72.46(14) . . ?
O10 V3 V2 146.36(15) . . ?
V4 V3 V2 132.66(5) . . ?
O23 V4 O22 102.4(2) . . ?
O23 V4 O21 99.7(2) . . ?
O22 V4 O21 79.40(19) . . ?
O23 V4 O16 93.0(2) . . ?
O22 V4 O16 92.8(2) . . ?
O21 V4 O16 166.2(2) . . ?
O23 V4 O13 92.0(2) . . ?
O22 V4 O13 165.2(2) . . ?
O21 V4 O13 95.1(2) . . ?
O16 V4 O13 89.6(2) . . ?
O23 V4 O11 169.5(2) . . ?
O22 V4 O11 87.0(2) . . ?
O21 V4 O11 86.5(2) . . ?
O16 V4 O11 81.8(2) . . ?
O13 V4 O11 78.9(2) . . ?
O23 V4 V3 112.40(15) . . ?
O22 V4 V3 40.46(13) . . ?
O21 V4 V3 40.27(13) . . ?
O16 V4 V3 129.05(16) . . ?
O13 V4 V3 130.21(15) . . ?
O11 V4 V3 77.79(15) . . ?
C1 O1 V1 127.8(5) . . ?
C1 O2 V2 127.8(5) . . ?
O1 C1 O2 126.0(7) . . ?
O1 C1 C2 117.7(7) . . ?
O2 C1 C2 116.3(7) . . ?
O3 C2 C9 108.2(7) . . ?
O3 C2 C1 110.8(7) . . ?
C9 C2 C1 113.7(7) . . ?
O3 C2 C3 107.6(7) . . ?
C9 C2 C3 114.4(7) . . ?
C1 C2 C3 101.9(7) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 117.6(10) . . ?
C4 C3 C2 120.4(8) . . ?
C8 C3 C2 122.0(9) . . ?
C3 C4 C5 121.9(10) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 119.2(11) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 120.9(12) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C6 C7 C8 120.0(12) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.2(11) . . ?
C3 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C14 119.1(9) . . ?
C10 C9 C2 122.4(7) . . ?
C14 C9 C2 118.5(8) . . ?
C9 C10 C11 122.0(9) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C10 C11 C12 120.0(10) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C11 C12 C13 119.0(10) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 120.2(9) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 119.6(10) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C15 O4 V2 135.3(5) . . ?
C15 O5 V3 132.1(4) . . ?
O5 C15 O4 126.4(6) . . ?
O5 C15 C16 118.5(7) . . ?
O4 C15 C16 115.1(7) . . ?
O6 C16 C17 107.1(7) . . ?
O6 C16 C23 109.1(7) . . ?
C17 C16 C23 112.7(8) . . ?
O6 C16 C15 108.2(7) . . ?
C17 C16 C15 108.4(6) . . ?
C23 C16 C15 111.1(6) . . ?
C16 O6 H6A 109.5 . . ?
C18 C17 C22 117.2(9) . . ?
C18 C17 C16 120.9(9) . . ?
C22 C17 C16 121.9(8) . . ?
C17 C18 C19 121.0(11) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 122.2(10) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 118.1(11) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 H20 121.0 . . ?
C20 C21 C22 119.0(11) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C17 C22 C21 122.4(9) . . ?
C17 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 C28 116.3(9) . . ?
C24 C23 C16 119.9(9) . . ?
C28 C23 C16 122.7(8) . . ?
C23 C24 C25 124.2(12) . . ?
C23 C24 H24 117.9 . . ?
C25 C24 H24 117.9 . . ?
C24 C25 C26 118.9(12) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C27 119.6(11) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C26 C27 C28 118.9(12) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C27 C28 C23 121.5(10) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
C29 O7 V2 132.6(5) . . ?
C29 O8 V3 132.9(5) . . ?
O8 C29 O7 128.3(7) . . ?
O8 C29 C30 118.0(7) . . ?
O7 C29 C30 113.6(8) . . ?
C31 C30 O9 111.5(10) . . ?
C31 C30 C29 115.0(10) . . ?
O9 C30 C29 106.9(8) . . ?
C31 C30 C37 112.0(10) . . ?
O9 C30 C37 100.5(9) . . ?
C29 C30 C37 109.8(9) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C30 123.8(10) . . ?
C36 C31 C32 116.8(10) . . ?
C30 C31 C32 119.5(10) . . ?
C31 C32 C33 121.8(11) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C34 C33 C32 121.5(12) . . ?
C34 C33 H33 119.2 . . ?
C32 C33 H33 119.2 . . ?
C33 C34 C35 116.7(12) . . ?
C33 C34 H34 121.6 . . ?
C35 C34 H34 121.6 . . ?
C34 C35 C36 120.9(12) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C31 C36 C35 122.1(11) . . ?
C31 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C42 118.0(10) . . ?
C38 C37 C30 125.1(10) . . ?
C42 C37 C30 116.8(9) . . ?
C37 C38 C39 120.7(12) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 H38 119.6 . . ?
C40 C39 C38 120.2(13) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.8(12) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C40 C41 C42 117.9(12) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 H41 121.0 . . ?
C37 C42 C41 122.0(11) . . ?
C37 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C43 O10 V3 126.4(5) . . ?
C43 O11 V4 128.4(5) . . ?
O11 C43 O10 126.4(7) . . ?
O11 C43 C44 117.1(7) . . ?
O10 C43 C44 116.6(7) . . ?
C51 C44 O12 99.8(11) . . ?
C51 C44 C45 119.7(14) . . ?
O12 C44 C45 106.1(8) . . ?
C51 C44 C43 111.1(15) . . ?
O12 C44 C43 106.3(8) . . ?
C45 C44 C43 112.1(7) . . ?
O12 C44 C51X 118.2(11) . . ?
C45 C44 C51X 108.5(13) . . ?
C43 C44 C51X 105.7(13) . . ?
C44 O12 H12A 109.5 . . ?
C50 C45 C46 117.5(8) . . ?
C50 C45 C44 119.9(8) . . ?
C46 C45 C44 122.5(8) . . ?
C45 C46 C47 119.9(8) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 121.2(9) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 H47 119.4 . . ?
C47 C48 C49 120.7(10) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C48 C49 C50 118.2(10) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C45 C50 C49 122.4(10) . . ?
C45 C50 H50 118.8 . . ?
C49 C50 H50 118.8 . . ?
C56 C51 C52 118.1(15) . . ?
C56 C51 C44 124.5(16) . . ?
C52 C51 C44 117.4(15) . . ?
C51 C52 C53 121.0(15) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
C54 C53 C52 119.6(15) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C55 C54 C53 119.9(16) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C54 C55 C56 118.8(15) . . ?
C54 C55 H55 120.6 . . ?
C56 C55 H55 120.6 . . ?
C51 C56 C55 122.5(15) . . ?
C51 C56 H56 118.7 . . ?
C55 C56 H56 118.7 . . ?
C52X C51X C56X 117.8(17) . . ?
C52X C51X C44 122.4(15) . . ?
C56X C51X C44 119.7(17) . . ?
C51X C52X C53X 121.4(16) . . ?
C51X C52X H52X 119.3 . . ?
C53X C52X H52X 119.3 . . ?
C54X C53X C52X 118.9(17) . . ?
C54X C53X H53X 120.6 . . ?
C52X C53X H53X 120.6 . . ?
C55X C54X C53X 121.4(18) . . ?
C55X C54X H54X 119.3 . . ?
C53X C54X H54X 119.3 . . ?
C54X C55X C56X 118.0(17) . . ?
C54X C55X H55X 121.0 . . ?
C56X C55X H55X 121.0 . . ?
C51X C56X C55X 122.3(17) . . ?
C51X C56X H56X 118.8 . . ?
C55X C56X H56X 118.8 . . ?
C57 O13 V4 134.2(5) . . ?
C57 O14 V1 131.3(5) . 3_666 ?
O14 C57 O13 126.1(6) . . ?
O14 C57 C58 117.7(6) . . ?
O13 C57 C58 116.1(6) . . ?
O15 C58 C65 106.5(6) . . ?
O15 C58 C59 110.9(6) . . ?
C65 C58 C59 112.5(6) . . ?
O15 C58 C57 107.3(6) . . ?
C65 C58 C57 109.7(6) . . ?
C59 C58 C57 109.7(6) . . ?
C58 O15 H15 109.5 . . ?
C64 C59 C60 118.1(8) . . ?
C64 C59 C58 124.0(7) . . ?
C60 C59 C58 117.7(8) . . ?
C61 C60 C59 122.0(10) . . ?
C61 C60 H60 119.0 . . ?
C59 C60 H60 119.0 . . ?
C60 C61 C62 119.2(10) . . ?
C60 C61 H61 120.4 . . ?
C62 C61 H61 120.4 . . ?
C63 C62 C61 119.2(9) . . ?
C63 C62 H62 120.4 . . ?
C61 C62 H62 120.4 . . ?
C62 C63 C64 120.4(9) . . ?
C62 C63 H63 119.8 . . ?
C64 C63 H63 119.8 . . ?
C63 C64 C59 121.0(8) . . ?
C63 C64 H64 119.5 . . ?
C59 C64 H64 119.5 . . ?
C66 C65 C70 118.5(8) . . ?
C66 C65 C58 122.0(7) . . ?
C70 C65 C58 119.6(8) . . ?
C65 C66 C67 121.8(8) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 119.8(10) . . ?
C68 C67 H67 120.1 . . ?
C66 C67 H67 120.1 . . ?
C67 C68 C69 120.1(10) . . ?
C67 C68 H68 120.0 . . ?
C69 C68 H68 120.0 . . ?
C70 C69 C68 119.2(9) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C65 C70 C69 120.7(9) . . ?
C65 C70 H70 119.6 . . ?
C69 C70 H70 119.6 . . ?
C71 O16 V4 130.7(5) . . ?
C71 O17 V1 135.4(5) . 3_666 ?
O17 C71 O16 126.0(6) . . ?
O17 C71 C72 116.9(7) . . ?
O16 C71 C72 117.2(7) . . ?
O18 C72 C79 110.6(7) . . ?
O18 C72 C73 107.7(7) . . ?
C79 C72 C73 113.2(7) . . ?
O18 C72 C71 107.1(6) . . ?
C79 C72 C71 108.0(7) . . ?
C73 C72 C71 110.2(7) . . ?
C72 O18 H18A 109.5 . . ?
C74 C73 C78 119.2(11) . . ?
C74 C73 C72 120.0(10) . . ?
C78 C73 C72 120.9(10) . . ?
C75 C74 C73 119.5(13) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 H74 120.2 . . ?
C74 C75 C76 120.6(15) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C77 C76 C75 120.3(15) . . ?
C77 C76 H76 119.9 . . ?
C75 C76 H76 119.9 . . ?
C76 C77 C78 119.5(15) . . ?
C76 C77 H77 120.2 . . ?
C78 C77 H77 120.2 . . ?
C77 C78 C73 120.6(14) . . ?
C77 C78 H78 119.7 . . ?
C73 C78 H78 119.7 . . ?
C84 C79 C80 118.1(10) . . ?
C84 C79 C72 118.4(9) . . ?
C80 C79 C72 123.5(8) . . ?
C81 C80 C79 121.2(10) . . ?
C81 C80 H80 119.4 . . ?
C79 C80 H80 119.4 . . ?
C82 C81 C80 119.1(12) . . ?
C82 C81 H81 120.4 . . ?
C80 C81 H81 120.4 . . ?
C83 C82 C81 121.4(13) . . ?
C83 C82 H82 119.3 . . ?
C81 C82 H82 119.3 . . ?
C82 C83 C84 120.3(11) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C79 C84 C83 119.8(11) . . ?
C79 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C85 O19 V1 130.5(6) . . ?
C85 O19 V2 128.7(6) . . ?
V1 O19 V2 100.1(2) . . ?
O19 C85 C86 107.5(9) . . ?
O19 C85 H85A 110.2 . . ?
C86 C85 H85A 110.2 . . ?
O19 C85 H85B 110.2 . . ?
C86 C85 H85B 110.2 . . ?
H85A C85 H85B 108.5 . . ?
C85 C86 C87 108.8(11) . . ?
C85 C86 H86A 109.9 . . ?
C87 C86 H86A 109.9 . . ?
C85 C86 H86B 109.9 . . ?
C87 C86 H86B 109.9 . . ?
H86A C86 H86B 108.3 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C88 O20 V2 130.5(5) . . ?
C88 O20 V1 129.6(5) . . ?
V2 O20 V1 98.5(2) . . ?
C89 C88 O20 117.8(8) . . ?
C89 C88 H88A 107.9 . . ?
O20 C88 H88A 107.9 . . ?
C89 C88 H88B 107.9 . . ?
O20 C88 H88B 107.9 . . ?
H88A C88 H88B 107.2 . . ?
C88 C89 C90 112.3(11) . . ?
C88 C89 H89A 109.1 . . ?
C90 C89 H89A 109.1 . . ?
C88 C89 H89B 109.1 . . ?
C90 C89 H89B 109.1 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O21 V4 125.5(4) . . ?
C91 O21 V3 126.1(4) . . ?
V4 O21 V3 99.80(19) . . ?
C92 C91 O21 115.7(8) . . ?
C92 C91 H91A 108.3 . . ?
O21 C91 H91A 108.3 . . ?
C92 C91 H91B 108.3 . . ?
O21 C91 H91B 108.3 . . ?
H91A C91 H91B 107.4 . . ?
C91 C92 C93 112.6(9) . . ?
C91 C92 H92A 109.1 . . ?
C93 C92 H92A 109.1 . . ?
C91 C92 H92B 109.1 . . ?
C93 C92 H92B 109.1 . . ?
H92A C92 H92B 107.8 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O22 V4 126.4(5) . . ?
C94 O22 V3 127.2(5) . . ?
V4 O22 V3 100.3(2) . . ?
C95 C94 O22 122.2(12) . . ?
C95 C94 H94A 106.8 . . ?
O22 C94 H94A 106.8 . . ?
C95 C94 H94B 106.8 . . ?
O22 C94 H94B 106.8 . . ?
H94A C94 H94B 106.6 . . ?
C94 C95 C96 101.5(12) . . ?
C94 C95 H95A 111.5 . . ?
C96 C95 H95A 111.5 . . ?
C94 C95 H95B 111.5 . . ?
C96 C95 H95B 111.5 . . ?
H95A C95 H95B 109.3 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
V4 O23 V1 129.5(3) . 3_666 ?
V4 O23 Na1 115.3(2) . . ?
V1 O23 Na1 115.15(19) 3_666 . ?
V3 O24 V2 127.6(2) . . ?
V3 O24 Na1 116.2(2) . . ?
V2 O24 Na1 116.11(19) . . ?
O23 Na1 O23 180.0 3_666 . ?
O23 Na1 O24 90.57(13) 3_666 . ?
O23 Na1 O24 89.43(12) . . ?
O23 Na1 O24 89.43(12) 3_666 3_666 ?
O23 Na1 O24 90.57(12) . 3_666 ?
O24 Na1 O24 180.0 . 3_666 ?
N1 C97 C98 174(3) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
N1X C97X C98X 175(4) . . ?
C97X C98X H98D 109.5 . . ?
C97X C98X H98E 109.5 . . ?
H98D C98X H98E 109.5 . . ?
C97X C98X H98F 109.5 . . ?
H98D C98X H98F 109.5 . . ?
H98E C98X H98F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O19 1.940(5) . ?
V1 O23 1.976(5) 3_666 ?
V1 O20 1.977(5) . ?
V1 O14 2.021(5) 3_666 ?
V1 O1 2.029(5) . ?
V1 O17 2.043(5) 3_666 ?
V1 V2 2.9877(17) . ?
V1 V4 3.3811(17) 3_666 ?
V2 O24 1.911(5) . ?
V2 O19 1.958(5) . ?
V2 O20 1.968(5) . ?
V2 O7 2.005(5) . ?
V2 O4 2.009(5) . ?
V2 O2 2.044(5) . ?
V2 V3 3.4103(17) . ?
V3 O24 1.890(5) . ?
V3 O21 1.971(5) . ?
V3 O22 1.981(4) . ?
V3 O5 2.028(5) . ?
V3 O8 2.033(5) . ?
V3 O10 2.041(5) . ?
V3 V4 3.0043(17) . ?
V4 O23 1.761(5) . ?
V4 O22 1.932(5) . ?
V4 O21 1.957(4) . ?
V4 O16 2.007(5) . ?
V4 O13 2.022(5) . ?
V4 O11 2.090(5) . ?
O1 C1 1.224(9) . ?
O2 C1 1.263(9) . ?
C1 C2 1.542(11) . ?
C2 O3 1.422(10) . ?
C2 C9 1.505(12) . ?
C2 C3 1.556(13) . ?
O3 H3 0.8400 . ?
C3 C4 1.375(10) . ?
C3 C8 1.378(11) . ?
C4 C5 1.375(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.348(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.354(13) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(13) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.355(12) . ?
C9 C14 1.378(11) . ?
C10 C11 1.371(13) . ?
C10 H10 0.9500 . ?
C11 C12 1.373(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.382(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.399(14) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.248(9) . ?
O5 C15 1.246(9) . ?
C15 C16 1.557(10) . ?
C16 O6 1.422(11) . ?
C16 C17 1.513(12) . ?
C16 C23 1.523(12) . ?
O6 H6A 0.8400 . ?
C17 C18 1.369(12) . ?
C17 C22 1.378(13) . ?
C18 C19 1.380(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(13) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.345(13) . ?
C23 C28 1.398(14) . ?
C24 C25 1.365(16) . ?
C24 H24 0.9500 . ?
C25 C26 1.377(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.383(18) . ?
C26 H26 0.9500 . ?
C27 C28 1.388(13) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.240(9) . ?
O8 C29 1.238(10) . ?
C29 C30 1.533(13) . ?
C30 C31 1.356(16) . ?
C30 O9 1.492(13) . ?
C30 C37 1.597(16) . ?
O9 H9 0.8400 . ?
C31 C36 1.337(11) . ?
C31 C32 1.394(11) . ?
C32 C33 1.395(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.376(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.378(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.428(12) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.370(11) . ?
C37 C42 1.376(11) . ?
C38 C39 1.392(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(13) . ?
C39 H39 0.9500 . ?
C40 C41 1.369(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.411(12) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.260(9) . ?
O11 C43 1.249(9) . ?
C43 C44 1.530(11) . ?
C44 C51 1.374(19) . ?
C44 O12 1.459(13) . ?
C44 C45 1.526(12) . ?
C44 C51X 1.63(2) . ?
O12 H12A 0.8400 . ?
C45 C50 1.365(12) . ?
C45 C46 1.376(12) . ?
C46 C47 1.392(13) . ?
C46 H46 0.9500 . ?
C47 C48 1.337(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.351(15) . ?
C48 H48 0.9500 . ?
C49 C50 1.400(14) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C56 1.361(13) . ?
C51 C52 1.366(14) . ?
C52 C53 1.405(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.375(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.373(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(14) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51X C52X 1.372(14) . ?
C51X C56X 1.374(14) . ?
C52X C53X 1.399(14) . ?
C52X H52X 0.9500 . ?
C53X C54X 1.375(15) . ?
C53X H53X 0.9500 . ?
C54X C55X 1.370(15) . ?
C54X H54X 0.9500 . ?
C55X C56X 1.400(15) . ?
C55X H55X 0.9500 . ?
C56X H56X 0.9500 . ?
O13 C57 1.253(8) . ?
O14 C57 1.240(8) . ?
C57 C58 1.571(10) . ?
C58 O15 1.428(9) . ?
C58 C65 1.521(11) . ?
C58 C59 1.523(11) . ?
O15 H15 0.8400 . ?
C59 C64 1.383(12) . ?
C59 C60 1.387(12) . ?
C60 C61 1.363(14) . ?
C60 H60 0.9500 . ?
C61 C62 1.412(16) . ?
C61 H61 0.9500 . ?
C62 C63 1.373(14) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(12) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.369(12) . ?
C65 C70 1.376(12) . ?
C66 C67 1.370(12) . ?
C66 H66 0.9500 . ?
C67 C68 1.351(13) . ?
C67 H67 0.9500 . ?
C68 C69 1.398(15) . ?
C68 H68 0.9500 . ?
C69 C70 1.378(15) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.275(9) . ?
O17 C71 1.245(9) . ?
C71 C72 1.541(10) . ?
C72 O18 1.404(10) . ?
C72 C79 1.510(13) . ?
C72 C73 1.524(14) . ?
O18 H18A 0.8400 . ?
C73 C74 1.385(15) . ?
C73 C78 1.400(15) . ?
C74 C75 1.359(16) . ?
C74 H74 0.9500 . ?
C75 C76 1.41(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.34(2) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(19) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.370(11) . ?
C79 C80 1.394(12) . ?
C80 C81 1.385(13) . ?
C80 H80 0.9500 . ?
C81 C82 1.359(14) . ?
C81 H81 0.9500 . ?
C82 C83 1.332(14) . ?
C82 H82 0.9500 . ?
C83 C84 1.418(14) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.389(9) . ?
C85 C86 1.449(11) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.544(11) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
O20 C88 1.425(8) . ?
C88 C89 1.387(11) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.534(12) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O21 C91 1.450(8) . ?
C91 C92 1.393(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.513(12) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O22 C94 1.432(9) . ?
C94 C95 1.356(13) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.510(14) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
O23 Na1 2.992(4) . ?
O24 Na1 2.999(4) . ?
N1 C97 1.19(2) . ?
C97 C98 1.45(3) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1X C97X 1.19(2) . ?
C97X C98X 1.43(3) . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12A O11 0.84 2.01 2.526(9) 119.3 . yes
O15 H15 N1X 0.84 1.98 2.67(3) 138.5 . yes
C91 H91A O13 0.99 2.54 3.098(9) 115.3 . yes
C91 H91B O5 0.99 2.46 3.134(10) 124.7 . yes
C94 H94B O16 0.99 2.29 3.003(11) 128.2 . yes
C98 H98C O15 0.98 2.47 3.06(2) 119.0 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
V1 O1 C1 O2 6.9(12) . . . . ?
V1 O1 C1 C2 -171.3(5) . . . . ?
V2 O2 C1 O1 -6.6(12) . . . . ?
V2 O2 C1 C2 171.6(5) . . . . ?
O1 C1 C2 O3 -173.7(8) . . . . ?
O2 C1 C2 O3 8.0(11) . . . . ?
O1 C1 C2 C9 -51.6(11) . . . . ?
O2 C1 C2 C9 130.1(8) . . . . ?
O1 C1 C2 C3 72.1(9) . . . . ?
O2 C1 C2 C3 -106.2(8) . . . . ?
O3 C2 C3 C4 162.5(8) . . . . ?
C9 C2 C3 C4 42.2(11) . . . . ?
C1 C2 C3 C4 -81.0(10) . . . . ?
O3 C2 C3 C8 -19.0(12) . . . . ?
C9 C2 C3 C8 -139.2(10) . . . . ?
C1 C2 C3 C8 97.6(11) . . . . ?
C8 C3 C4 C5 1.8(15) . . . . ?
C2 C3 C4 C5 -179.6(9) . . . . ?
C3 C4 C5 C6 -3.2(17) . . . . ?
C4 C5 C6 C7 3(2) . . . . ?
C5 C6 C7 C8 -2(3) . . . . ?
C4 C3 C8 C7 -0.4(18) . . . . ?
C2 C3 C8 C7 -179.0(12) . . . . ?
C6 C7 C8 C3 0(2) . . . . ?
O3 C2 C9 C10 95.5(10) . . . . ?
C1 C2 C9 C10 -28.0(12) . . . . ?
C3 C2 C9 C10 -144.6(8) . . . . ?
O3 C2 C9 C14 -81.5(10) . . . . ?
C1 C2 C9 C14 154.9(8) . . . . ?
C3 C2 C9 C14 38.4(11) . . . . ?
C14 C9 C10 C11 1.6(14) . . . . ?
C2 C9 C10 C11 -175.4(9) . . . . ?
C9 C10 C11 C12 -2.3(15) . . . . ?
C10 C11 C12 C13 3.5(15) . . . . ?
C11 C12 C13 C14 -4.1(16) . . . . ?
C10 C9 C14 C13 -2.2(14) . . . . ?
C2 C9 C14 C13 174.9(9) . . . . ?
C12 C13 C14 C9 3.6(16) . . . . ?
V3 O5 C15 O4 5.9(11) . . . . ?
V3 O5 C15 C16 -174.3(5) . . . . ?
V2 O4 C15 O5 2.4(12) . . . . ?
V2 O4 C15 C16 -177.4(5) . . . . ?
O5 C15 C16 O6 -177.7(7) . . . . ?
O4 C15 C16 O6 2.2(9) . . . . ?
O5 C15 C16 C17 -61.8(9) . . . . ?
O4 C15 C16 C17 118.0(8) . . . . ?
O5 C15 C16 C23 62.5(10) . . . . ?
O4 C15 C16 C23 -117.6(8) . . . . ?
O6 C16 C17 C18 13.9(10) . . . . ?
C23 C16 C17 C18 134.0(9) . . . . ?
C15 C16 C17 C18 -102.6(9) . . . . ?
O6 C16 C17 C22 -167.9(7) . . . . ?
C23 C16 C17 C22 -47.8(10) . . . . ?
C15 C16 C17 C22 75.6(9) . . . . ?
C22 C17 C18 C19 0.4(14) . . . . ?
C16 C17 C18 C19 178.7(9) . . . . ?
C17 C18 C19 C20 1.3(18) . . . . ?
C18 C19 C20 C21 -3.9(19) . . . . ?
C19 C20 C21 C22 4.7(16) . . . . ?
C18 C17 C22 C21 0.5(13) . . . . ?
C16 C17 C22 C21 -177.7(8) . . . . ?
C20 C21 C22 C17 -3.2(14) . . . . ?
O6 C16 C23 C24 30.5(13) . . . . ?
C17 C16 C23 C24 -88.3(13) . . . . ?
C15 C16 C23 C24 149.8(11) . . . . ?
O6 C16 C23 C28 -162.2(9) . . . . ?
C17 C16 C23 C28 79.0(11) . . . . ?
C15 C16 C23 C28 -42.9(13) . . . . ?
C28 C23 C24 C25 8(2) . . . . ?
C16 C23 C24 C25 175.7(14) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C25 C26 C27 C28 6(2) . . . . ?
C26 C27 C28 C23 -2(2) . . . . ?
C24 C23 C28 C27 -4.4(17) . . . . ?
C16 C23 C28 C27 -172.1(11) . . . . ?
V3 O8 C29 O7 2.0(13) . . . . ?
V3 O8 C29 C30 -173.9(7) . . . . ?
V2 O7 C29 O8 2.8(13) . . . . ?
V2 O7 C29 C30 178.9(7) . . . . ?
O8 C29 C30 C31 -66.9(13) . . . . ?
O7 C29 C30 C31 116.6(10) . . . . ?
O8 C29 C30 O9 168.7(8) . . . . ?
O7 C29 C30 O9 -7.8(12) . . . . ?
O8 C29 C30 C37 60.5(12) . . . . ?
O7 C29 C30 C37 -116.0(9) . . . . ?
O9 C30 C31 C36 128.4(11) . . . . ?
C29 C30 C31 C36 6.5(16) . . . . ?
C37 C30 C31 C36 -119.8(12) . . . . ?
O9 C30 C31 C32 -51.9(13) . . . . ?
C29 C30 C31 C32 -173.8(8) . . . . ?
C37 C30 C31 C32 59.9(12) . . . . ?
C36 C31 C32 C33 -1.8(6) . . . . ?
C30 C31 C32 C33 178.4(13) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C33 C34 C35 -0.1(12) . . . . ?
C33 C34 C35 C36 2.6(16) . . . . ?
C30 C31 C36 C35 -175.9(14) . . . . ?
C32 C31 C36 C35 4.4(12) . . . . ?
C34 C35 C36 C31 -5.0(16) . . . . ?
C31 C30 C37 C38 -123.6(14) . . . . ?
O9 C30 C37 C38 -5.1(16) . . . . ?
C29 C30 C37 C38 107.3(14) . . . . ?
C31 C30 C37 C42 52.4(14) . . . . ?
O9 C30 C37 C42 171.0(11) . . . . ?
C29 C30 C37 C42 -76.7(13) . . . . ?
C42 C37 C38 C39 6(2) . . . . ?
C30 C37 C38 C39 -177.7(15) . . . . ?
C37 C38 C39 C40 -7(3) . . . . ?
C38 C39 C40 C41 3(3) . . . . ?
C39 C40 C41 C42 1(3) . . . . ?
C38 C37 C42 C41 -2(2) . . . . ?
C30 C37 C42 C41 -178.1(13) . . . . ?
C40 C41 C42 C37 -2(2) . . . . ?
V4 O11 C43 O10 3.0(11) . . . . ?
V4 O11 C43 C44 -177.1(5) . . . . ?
V3 O10 C43 O11 -4.9(11) . . . . ?
V3 O10 C43 C44 175.3(5) . . . . ?
O11 C43 C44 C51 104.1(13) . . . . ?
O10 C43 C44 C51 -76.0(13) . . . . ?
O11 C43 C44 O12 -3.5(11) . . . . ?
O10 C43 C44 O12 176.4(8) . . . . ?
O11 C43 C44 C45 -119.0(8) . . . . ?
O10 C43 C44 C45 60.9(10) . . . . ?
O11 C43 C44 C51X 123.0(11) . . . . ?
O10 C43 C44 C51X -57.2(12) . . . . ?
C51 C44 C45 C50 -29.1(18) . . . . ?
O12 C44 C45 C50 82.5(12) . . . . ?
C43 C44 C45 C50 -161.9(10) . . . . ?
C51X C44 C45 C50 -45.5(15) . . . . ?
C51 C44 C45 C46 155.7(14) . . . . ?
O12 C44 C45 C46 -92.8(11) . . . . ?
C43 C44 C45 C46 22.9(13) . . . . ?
C51X C44 C45 C46 139.2(13) . . . . ?
C50 C45 C46 C47 0.0(15) . . . . ?
C44 C45 C46 C47 175.4(9) . . . . ?
C45 C46 C47 C48 -0.6(17) . . . . ?
C46 C47 C48 C49 2.6(19) . . . . ?
C47 C48 C49 C50 -4(2) . . . . ?
C46 C45 C50 C49 -1.3(18) . . . . ?
C44 C45 C50 C49 -176.8(12) . . . . ?
C48 C49 C50 C45 3(2) . . . . ?
O12 C44 C51 C56 12(3) . . . . ?
C45 C44 C51 C56 127(2) . . . . ?
C43 C44 C51 C56 -100(3) . . . . ?
O12 C44 C51 C52 -169(2) . . . . ?
C45 C44 C51 C52 -54(3) . . . . ?
C43 C44 C51 C52 79(2) . . . . ?
C56 C51 C52 C53 2(4) . . . . ?
C44 C51 C52 C53 -177(2) . . . . ?
C51 C52 C53 C54 -3(5) . . . . ?
C52 C53 C54 C55 1(6) . . . . ?
C53 C54 C55 C56 1(6) . . . . ?
C52 C51 C56 C55 0(4) . . . . ?
C44 C51 C56 C55 179(2) . . . . ?
C54 C55 C56 C51 -1(4) . . . . ?
O12 C44 C51X C52X -167(2) . . . . ?
C45 C44 C51X C52X -47(3) . . . . ?
C43 C44 C51X C52X 74(3) . . . . ?
O12 C44 C51X C56X 16(3) . . . . ?
C45 C44 C51X C56X 137(2) . . . . ?
C43 C44 C51X C56X -103(3) . . . . ?
C56X C51X C52X C53X -6(4) . . . . ?
C44 C51X C52X C53X 177(3) . . . . ?
C51X C52X C53X C54X 5(4) . . . . ?
C52X C53X C54X C55X -3(5) . . . . ?
C53X C54X C55X C56X 2(8) . . . . ?
C52X C51X C56X C55X 5(5) . . . . ?
C44 C51X C56X C55X -178(4) . . . . ?
C54X C55X C56X C51X -3(8) . . . . ?
V1 O14 C57 O13 14.0(11) 3_666 . . . ?
V1 O14 C57 C58 -167.3(5) 3_666 . . . ?
V4 O13 C57 O14 4.9(11) . . . . ?
V4 O13 C57 C58 -173.8(5) . . . . ?
O14 C57 C58 O15 -168.5(6) . . . . ?
O13 C57 C58 O15 10.3(9) . . . . ?
O14 C57 C58 C65 -53.3(8) . . . . ?
O13 C57 C58 C65 125.6(7) . . . . ?
O14 C57 C58 C59 70.9(8) . . . . ?
O13 C57 C58 C59 -110.3(7) . . . . ?
O15 C58 C59 C64 -153.2(8) . . . . ?
C65 C58 C59 C64 87.7(9) . . . . ?
C57 C58 C59 C64 -34.8(11) . . . . ?
O15 C58 C59 C60 30.0(11) . . . . ?
C65 C58 C59 C60 -89.2(9) . . . . ?
C57 C58 C59 C60 148.3(8) . . . . ?
C64 C59 C60 C61 -2.1(16) . . . . ?
C58 C59 C60 C61 175.0(10) . . . . ?
C59 C60 C61 C62 1.8(18) . . . . ?
C60 C61 C62 C63 -0.5(19) . . . . ?
C61 C62 C63 C64 -0.4(18) . . . . ?
C62 C63 C64 C59 0.1(16) . . . . ?
C60 C59 C64 C63 1.1(14) . . . . ?
C58 C59 C64 C63 -175.8(9) . . . . ?
O15 C58 C65 C66 -154.3(7) . . . . ?
C59 C58 C65 C66 -32.5(10) . . . . ?
C57 C58 C65 C66 89.9(9) . . . . ?
O15 C58 C65 C70 24.7(10) . . . . ?
C59 C58 C65 C70 146.4(8) . . . . ?
C57 C58 C65 C70 -91.1(9) . . . . ?
C70 C65 C66 C67 -0.6(13) . . . . ?
C58 C65 C66 C67 178.4(8) . . . . ?
C65 C66 C67 C68 -1.1(15) . . . . ?
C66 C67 C68 C69 2.3(17) . . . . ?
C67 C68 C69 C70 -1.7(18) . . . . ?
C66 C65 C70 C69 1.1(15) . . . . ?
C58 C65 C70 C69 -177.8(9) . . . . ?
C68 C69 C70 C65 0.0(17) . . . . ?
V1 O17 C71 O16 1.6(12) 3_666 . . . ?
V1 O17 C71 C72 -179.6(5) 3_666 . . . ?
V4 O16 C71 O17 8.6(11) . . . . ?
V4 O16 C71 C72 -170.2(5) . . . . ?
O17 C71 C72 O18 22.7(10) . . . . ?
O16 C71 C72 O18 -158.3(7) . . . . ?
O17 C71 C72 C79 -96.3(8) . . . . ?
O16 C71 C72 C79 82.6(9) . . . . ?
O17 C71 C72 C73 139.6(8) . . . . ?
O16 C71 C72 C73 -41.5(10) . . . . ?
O18 C72 C73 C74 -157.7(9) . . . . ?
C79 C72 C73 C74 -35.2(12) . . . . ?
C71 C72 C73 C74 85.8(11) . . . . ?
O18 C72 C73 C78 21.9(12) . . . . ?
C79 C72 C73 C78 144.5(9) . . . . ?
C71 C72 C73 C78 -94.5(10) . . . . ?
C78 C73 C74 C75 -2.2(17) . . . . ?
C72 C73 C74 C75 177.4(11) . . . . ?
C73 C74 C75 C76 3(2) . . . . ?
C74 C75 C76 C77 -5(3) . . . . ?
C75 C76 C77 C78 6(3) . . . . ?
C76 C77 C78 C73 -6(2) . . . . ?
C74 C73 C78 C77 4.0(17) . . . . ?
C72 C73 C78 C77 -175.7(11) . . . . ?
O18 C72 C79 C84 35.7(12) . . . . ?
C73 C72 C79 C84 -85.3(11) . . . . ?
C71 C72 C79 C84 152.5(9) . . . . ?
O18 C72 C79 C80 -141.6(10) . . . . ?
C73 C72 C79 C80 97.4(11) . . . . ?
C71 C72 C79 C80 -24.8(13) . . . . ?
C84 C79 C80 C81 1.8(18) . . . . ?
C72 C79 C80 C81 179.1(11) . . . . ?
C79 C80 C81 C82 -3(2) . . . . ?
C80 C81 C82 C83 2(2) . . . . ?
C81 C82 C83 C84 -1(2) . . . . ?
C80 C79 C84 C83 -0.3(17) . . . . ?
C72 C79 C84 C83 -177.8(10) . . . . ?
C82 C83 C84 C79 0(2) . . . . ?
V1 O19 C85 C86 96.4(10) . . . . ?
V2 O19 C85 C86 -95.3(10) . . . . ?
O19 C85 C86 C87 -177.5(11) . . . . ?
V2 O20 C88 C89 78.2(11) . . . . ?
V1 O20 C88 C89 -84.9(10) . . . . ?
O20 C88 C89 C90 173.2(9) . . . . ?
V4 O21 C91 C92 -95.8(8) . . . . ?
V3 O21 C91 C92 123.0(7) . . . . ?
O21 C91 C92 C93 -62.7(12) . . . . ?
V4 O22 C94 C95 127.3(10) . . . . ?
V3 O22 C94 C95 -85.6(13) . . . . ?
O22 C94 C95 C96 -73.6(17) . . . . ?
O22 V4 O23 V1 142.1(3) . . . 3_666 ?
O21 V4 O23 V1 -136.7(3) . . . 3_666 ?
O16 V4 O23 V1 48.6(3) . . . 3_666 ?
O13 V4 O23 V1 -41.2(3) . . . 3_666 ?
O11 V4 O23 V1 -11.4(13) . . . 3_666 ?
V3 V4 O23 V1 -176.7(2) . . . 3_666 ?
O22 V4 O23 Na1 -36.6(2) . . . . ?
O21 V4 O23 Na1 44.6(2) . . . . ?
O16 V4 O23 Na1 -130.1(2) . . . . ?
O13 V4 O23 Na1 140.2(2) . . . . ?
O11 V4 O23 Na1 170.0(10) . . . . ?
V3 V4 O23 Na1 4.7(2) . . . . ?
O21 V3 O24 V2 143.6(3) . . . . ?
O22 V3 O24 V2 -137.9(3) . . . . ?
O5 V3 O24 V2 48.7(3) . . . . ?
O8 V3 O24 V2 -43.5(3) . . . . ?
V4 V3 O24 V2 -176.3(2) . . . . ?
O21 V3 O24 Na1 -37.9(2) . . . . ?
O22 V3 O24 Na1 40.6(2) . . . . ?
O5 V3 O24 Na1 -132.8(2) . . . . ?
O8 V3 O24 Na1 135.0(2) . . . . ?
V4 V3 O24 Na1 2.2(2) . . . . ?
V2 V3 O24 Na1 178.5(4) . . . . ?
