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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/7/71/52/7715255.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_7715255
loop_
_publ_author_name
'Glenister, Mollie A.'
'Frese, Josef W. A.'
'Elsegood, Mark R. J.'
'Canaj, Angelos B.'
'Brechin, Euan K.'
'Redshaw, Carl'
_publ_section_title
;
 Reaction of Ph₂C(X)(CO₂H) (X = OH, NH₂)
 with [VO(OR)₃] (R = Et, nPr): structure, magnetic
 susceptibility and ROP capability.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5351
_journal_page_last               5355
_journal_paper_doi               10.1039/d4dt00078a
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C192 H188 K0.20 O48 V8, 7(N C2 H3)'
_chemical_formula_sum            'C206 H209 K0.2 N7 O48 V8'
_chemical_formula_weight         3966.13
_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-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                 111.554(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   21.378(3)
_cell_length_b                   19.274(3)
_cell_length_c                   25.446(4)
_cell_measurement_reflns_used    10689
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      23.15
_cell_measurement_theta_min      2.23
_cell_volume                     9752(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXS (Sheldrick, 2015)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX 2 CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6943
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_av_unetI/netI     0.1022
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            94774
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.619
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         1.437
_diffrn_source                   'Daresbury SRS station 9.8'
_exptl_absorpt_coefficient_mu    0.421
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2008/1, Sheldrick, G.M., (2008)'
_exptl_crystal_colour            'Dark purple'
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Diamond block'
_exptl_crystal_F_000             4132
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: acetonitrile'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         24018
_refine_ls_number_restraints     603
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1187
_refine_ls_R_factor_gt           0.0791
_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)+(0.1437P)²+1.2873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2133
_refine_ls_wR_factor_ref         0.2534
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14951
_reflns_number_total             24018
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00078a2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7715254--7715261.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C206 H209 K0.20 N7 O48 V8'
_cod_database_code               7715255
_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   0.932
_shelx_estimated_absorpt_t_max   0.979
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 0.47171(3) 0.31267(3) 0.40807(3) 0.03316(15) Uani 1 1 d . . . . .
V2 V 0.37807(3) 0.32103(3) 0.47041(3) 0.03409(15) Uani 1 1 d . . . . .
V3 V 0.35068(3) 0.43915(3) 0.55731(2) 0.03025(14) Uani 1 1 d . . . . .
V4 V 0.41384(3) 0.57610(3) 0.60433(2) 0.03270(15) Uani 1 1 d . . . . .
O23 O 0.52694(12) 0.39809(12) 0.42018(10) 0.0334(5) Uani 1 1 d . . . . .
O24 O 0.38976(12) 0.40659(12) 0.51285(10) 0.0329(5) Uani 1 1 d . . . . .
O1 O 0.42687(13) 0.21939(13) 0.38799(11) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.35508(14) 0.22545(13) 0.43355(11) 0.0410(6) Uani 1 1 d . . . . .
C1 C 0.3790(2) 0.1963(2) 0.40069(17) 0.0411(8) Uani 1 1 d . . . . .
C2 C 0.3442(2) 0.1291(2) 0.37117(18) 0.0454(9) Uani 1 1 d . . . . .
O3 O 0.29731(17) 0.10669(16) 0.39490(16) 0.0618(9) Uani 1 1 d . . . . .
H3 H 0.269213 0.138389 0.391823 0.093 Uiso 1 1 calc R U . . .
C3 C 0.3941(2) 0.0707(2) 0.37729(18) 0.0427(9) Uani 1 1 d . . . . .
C4 C 0.4538(2) 0.0665(2) 0.42318(19) 0.0483(10) Uani 1 1 d . . . . .
H4 H 0.465671 0.102404 0.450648 0.058 Uiso 1 1 calc R U . . .
C5 C 0.4967(2) 0.0101(2) 0.4298(2) 0.0542(11) Uani 1 1 d . . . . .
H5 H 0.537608 0.007774 0.461566 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4797(2) -0.0424(2) 0.3900(2) 0.0534(11) Uani 1 1 d . . . . .
H6A H 0.509256 -0.080516 0.393922 0.064 Uiso 1 1 calc R U . . .
C7 C 0.4201(3) -0.0389(2) 0.3449(2) 0.0560(11) Uani 1 1 d . . . . .
H7 H 0.408143 -0.075075 0.317636 0.067 Uiso 1 1 calc R U . . .
C8 C 0.3768(2) 0.0167(2) 0.33837(19) 0.0492(10) Uani 1 1 d . . . . .
H8 H 0.335132 0.017960 0.307231 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3060(2) 0.1504(2) 0.3096(2) 0.0499(10) Uani 1 1 d . . . . .
C10 C 0.3404(2) 0.1588(2) 0.27295(19) 0.0513(10) Uani 1 1 d . . . . .
H10 H 0.387305 0.149855 0.285903 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3065(3) 0.1804(2) 0.2174(2) 0.0621(13) Uani 1 1 d . . . . .
H11 H 0.330543 0.185764 0.192869 0.075 Uiso 1 1 calc R U . . .
C12 C 0.2394(3) 0.1938(4) 0.1979(3) 0.0850(18) Uani 1 1 d . . . . .
H12A H 0.216614 0.208869 0.160107 0.102 Uiso 1 1 calc R U . . .
C13 C 0.2050(3) 0.1853(4) 0.2336(3) 0.090(2) Uani 1 1 d . . . . .
H13 H 0.158090 0.194524 0.220077 0.108 Uiso 1 1 calc R U . . .
C14 C 0.2374(3) 0.1634(3) 0.2890(2) 0.0684(14) Uani 1 1 d . . . . .
H14 H 0.212490 0.157386 0.312819 0.082 Uiso 1 1 calc R U . . .
O4 O 0.37834(13) 0.26972(13) 0.53960(11) 0.0414(6) Uani 1 1 d . . . . .
O5 O 0.35825(13) 0.34599(13) 0.59746(11) 0.0381(6) Uani 1 1 d . . . . .
C15 C 0.37064(18) 0.28674(18) 0.58433(16) 0.0357(8) Uani 1 1 d . . . . .
C16 C 0.3821(2) 0.2267(2) 0.62768(19) 0.0475(9) Uani 1 1 d . . . . .
O6 O 0.40444(18) 0.16744(16) 0.60622(15) 0.0590(8) Uani 1 1 d . . . . .
H6 H 0.398939 0.174125 0.572182 0.089 Uiso 1 1 calc R U . . .
C17 C 0.31766(14) 0.20822(18) 0.63623(17) 0.0561(11) Uani 1 1 d G U . . .
C18 C 0.32127(16) 0.1540(2) 0.67329(19) 0.0902(19) Uani 1 1 d G U . . .
H18A H 0.363221 0.132357 0.693285 0.108 Uiso 1 1 calc R U . . .
C19 C 0.2635(2) 0.1316(2) 0.6811(2) 0.100(2) Uani 1 1 d G U . . .
H19 H 0.265969 0.094554 0.706419 0.120 Uiso 1 1 calc R U . . .
C20 C 0.20212(18) 0.1633(3) 0.6518(3) 0.130(3) Uani 1 1 d G U . . .
H20 H 0.162639 0.147958 0.657170 0.156 Uiso 1 1 calc R U . . .
C21 C 0.19851(15) 0.2175(3) 0.6148(3) 0.162(4) Uani 1 1 d G U . . .
H21 H 0.156561 0.239166 0.594786 0.194 Uiso 1 1 calc R U . . .
C22 C 0.25628(17) 0.2399(2) 0.6070(2) 0.111(3) Uani 1 1 d G U . . .
H22 H 0.253812 0.276970 0.581651 0.134 Uiso 1 1 calc R U . . .
C23 C 0.4364(2) 0.2457(2) 0.68381(19) 0.0524(10) Uani 1 1 d . . . . .
C24 C 0.5002(3) 0.2155(3) 0.7018(3) 0.0697(14) Uani 1 1 d . . . . .
H24 H 0.510792 0.183376 0.678020 0.084 Uiso 1 1 calc R U . . .
C25 C 0.5483(3) 0.2322(3) 0.7541(3) 0.0827(18) Uani 1 1 d . . . . .
H25 H 0.591045 0.210277 0.766082 0.099 Uiso 1 1 calc R U . . .
C26 C 0.5350(3) 0.2800(3) 0.7891(3) 0.0775(16) Uani 1 1 d . . . . .
H26 H 0.568750 0.292043 0.824253 0.093 Uiso 1 1 calc R U . . .
C27 C 0.4715(3) 0.3103(3) 0.7722(2) 0.0670(13) Uani 1 1 d . . . . .
H27 H 0.461261 0.342449 0.796159 0.080 Uiso 1 1 calc R U . . .
C28 C 0.4228(2) 0.2930(3) 0.7196(2) 0.0544(11) Uani 1 1 d . . . . .
H28 H 0.379559 0.313868 0.708151 0.065 Uiso 1 1 calc R U . . .
O7 O 0.27870(13) 0.33618(14) 0.44406(11) 0.0402(6) Uani 1 1 d . . . . .
O8 O 0.25840(12) 0.41548(13) 0.50031(11) 0.0355(5) Uani 1 1 d . . . . .
C29 C 0.24040(18) 0.37257(19) 0.46019(15) 0.0354(7) Uani 1 1 d . . . . .
C30 C 0.16375(18) 0.3645(2) 0.42491(16) 0.0411(8) Uani 1 1 d . . . . .
O9 O 0.15550(15) 0.31451(16) 0.38244(12) 0.0511(7) Uani 1 1 d . . . . .
H9 H 0.173314 0.277011 0.397371 0.077 Uiso 1 1 calc R U . . .
C31 C 0.12418(19) 0.3434(2) 0.46222(18) 0.0467(9) Uani 1 1 d . . . . .
C32 C 0.0703(2) 0.2977(3) 0.4391(2) 0.0713(15) Uani 1 1 d . . . . .
H32 H 0.061028 0.278602 0.402594 0.086 Uiso 1 1 calc R U . . .
C33 C 0.0302(3) 0.2801(4) 0.4693(3) 0.089(2) Uani 1 1 d . . . . .
H33 H -0.005717 0.248123 0.453687 0.107 Uiso 1 1 calc R U . . .
C34 C 0.0419(3) 0.3085(4) 0.5219(2) 0.0758(16) Uani 1 1 d . . . . .
H34 H 0.013790 0.296602 0.541985 0.091 Uiso 1 1 calc R U . . .
C35 C 0.0935(2) 0.3531(3) 0.5447(2) 0.0608(12) Uani 1 1 d . . . . .
H35 H 0.101277 0.372927 0.580712 0.073 Uiso 1 1 calc R U . . .
C36 C 0.1360(2) 0.3706(2) 0.51547(19) 0.0494(10) Uani 1 1 d . . . . .
H36 H 0.172816 0.401174 0.532299 0.059 Uiso 1 1 calc R U . . .
C37 C 0.13862(19) 0.4333(2) 0.39526(17) 0.0430(9) Uani 1 1 d . . . . .
C38 C 0.1274(3) 0.4407(3) 0.3382(2) 0.0600(12) Uani 1 1 d . . . . .
H38 H 0.135352 0.402594 0.317735 0.072 Uiso 1 1 calc R U . . .
C39 C 0.1047(3) 0.5032(3) 0.3109(2) 0.0736(16) Uani 1 1 d . . . . .
H39 H 0.096710 0.507097 0.271704 0.088 Uiso 1 1 calc R U . . .
C40 C 0.0936(2) 0.5595(3) 0.3393(2) 0.0636(13) Uani 1 1 d . . . . .
H40 H 0.078448 0.602146 0.320079 0.076 Uiso 1 1 calc R U . . .
C41 C 0.1049(2) 0.5534(3) 0.3963(2) 0.0537(11) Uani 1 1 d . . . . .
H41 H 0.097684 0.591935 0.416671 0.064 Uiso 1 1 calc R U . . .
C42 C 0.1267(2) 0.4904(2) 0.42358(19) 0.0502(10) Uani 1 1 d . . . . .
H42 H 0.133597 0.486371 0.462531 0.060 Uiso 1 1 calc R U . . .
O10 O 0.29420(12) 0.46292(13) 0.60689(10) 0.0347(5) Uani 1 1 d . . . . .
O11 O 0.34251(13) 0.56396(13) 0.64388(11) 0.0378(6) Uani 1 1 d . . . . .
C43 C 0.30177(18) 0.5149(2) 0.63820(15) 0.0362(8) Uani 1 1 d . . . . .
C44 C 0.2578(2) 0.5209(3) 0.67468(18) 0.0492(9) Uani 1 1 d D U . . .
O12 O 0.27327(18) 0.5829(2) 0.70521(18) 0.0872(14) Uani 1 1 d . . . . .
H12 H 0.262539 0.616613 0.682731 0.131 Uiso 1 1 calc R U . . .
C45 C 0.2825(6) 0.4733(5) 0.7226(3) 0.0460(18) Uani 0.524(8) 1 d D U P A 1
C46 C 0.3207(4) 0.4929(6) 0.7762(3) 0.0536(19) Uani 0.524(8) 1 d D U P A 1
H46 H 0.334542 0.539758 0.784574 0.064 Uiso 0.524(8) 1 calc R U P A 1
C47 C 0.3390(5) 0.4425(6) 0.8187(4) 0.065(2) Uani 0.524(8) 1 d D U P A 1
H47 H 0.366007 0.455493 0.856270 0.077 Uiso 0.524(8) 1 calc R U P A 1
C48 C 0.3191(12) 0.3752(7) 0.8075(5) 0.065(3) Uani 0.524(8) 1 d D U P A 1
H48 H 0.330009 0.342266 0.837349 0.078 Uiso 0.524(8) 1 calc R U P A 1
C49 C 0.2832(5) 0.3552(6) 0.7528(5) 0.0605(19) Uani 0.524(8) 1 d D U P A 1
H49 H 0.270944 0.308045 0.744014 0.073 Uiso 0.524(8) 1 calc R U P A 1
C50 C 0.2650(6) 0.4059(6) 0.7101(4) 0.0509(19) Uani 0.524(8) 1 d D U P A 1
H50 H 0.240125 0.392795 0.672167 0.061 Uiso 0.524(8) 1 calc R U P A 1
C45X C 0.2718(7) 0.4491(6) 0.7103(4) 0.052(2) Uani 0.476(8) 1 d D U P A 2
C46X C 0.3104(5) 0.4484(6) 0.7674(4) 0.0550(19) Uani 0.476(8) 1 d D U P A 2
H46X H 0.328030 0.491215 0.785125 0.066 Uiso 0.476(8) 1 calc R U P A 2
C47X C 0.3250(13) 0.3883(8) 0.8008(6) 0.066(3) Uani 0.476(8) 1 d D U P A 2
H47X H 0.353911 0.390676 0.839362 0.079 Uiso 0.476(8) 1 calc R U P A 2
C48X C 0.2974(6) 0.3262(6) 0.7777(4) 0.069(2) Uani 0.476(8) 1 d D U P A 2
H48X H 0.304244 0.285760 0.800445 0.083 Uiso 0.476(8) 1 calc R U P A 2
C49X C 0.2594(6) 0.3236(6) 0.7204(5) 0.065(2) Uani 0.476(8) 1 d D U P A 2
H49X H 0.241078 0.280693 0.703154 0.078 Uiso 0.476(8) 1 calc R U P A 2
C50X C 0.2482(6) 0.3835(6) 0.6883(4) 0.0503(19) Uani 0.476(8) 1 d D U P A 2
H50X H 0.222980 0.379885 0.648928 0.060 Uiso 0.476(8) 1 calc R U P A 2
C51 C 0.1829(2) 0.5213(2) 0.63775(18) 0.0451(9) Uani 1 1 d . . . . .
C52 C 0.1355(2) 0.5036(4) 0.6614(2) 0.0772(18) Uani 1 1 d . . . . .
H52 H 0.150245 0.486486 0.698985 0.093 Uiso 1 1 calc R U . . .
C53 C 0.0678(3) 0.5108(4) 0.6308(3) 0.0822(19) Uani 1 1 d . . . . .
H53 H 0.036281 0.497585 0.647373 0.099 Uiso 1 1 calc R U . . .
C54 C 0.0450(2) 0.5368(3) 0.5768(2) 0.0591(12) Uani 1 1 d . . . . .
H54 H -0.001754 0.542942 0.556191 0.071 Uiso 1 1 calc R U . . .
C55 C 0.0916(2) 0.5536(2) 0.5534(2) 0.0537(11) Uani 1 1 d . . . . .
H55 H 0.076897 0.571118 0.515863 0.064 Uiso 1 1 calc R U . . .
C56 C 0.1594(2) 0.5454(2) 0.58359(18) 0.0443(9) Uani 1 1 d . . . . .
H56 H 0.190500 0.556781 0.566235 0.053 Uiso 1 1 calc R U . . .
O13 O 0.37173(13) 0.67144(13) 0.59526(11) 0.0390(6) Uani 1 1 d . . . . .
O14 O 0.44146(13) 0.74177(13) 0.57334(11) 0.0383(6) Uani 1 1 d . . . . .
C57 C 0.38823(18) 0.72890(19) 0.58143(15) 0.0360(8) Uani 1 1 d . . . . .
C58 C 0.33690(19) 0.78869(19) 0.57448(18) 0.0400(8) Uani 1 1 d . . . . .
O15 O 0.27635(16) 0.75962(16) 0.57472(16) 0.0610(9) Uani 1 1 d . . . . .
H15 H 0.283384 0.740495 0.606034 0.091 Uiso 1 1 calc R U . . .
C59 C 0.32107(19) 0.8225(2) 0.51711(18) 0.0426(9) Uani 1 1 d . . . . .
C60 C 0.2676(3) 0.7973(3) 0.4706(2) 0.0656(13) Uani 1 1 d . . . . .
H60 H 0.242617 0.758354 0.474956 0.079 Uiso 1 1 calc R U . . .
C61 C 0.2506(3) 0.8288(3) 0.4181(2) 0.0720(15) Uani 1 1 d . . . . .
H61 H 0.213921 0.811545 0.386794 0.086 Uiso 1 1 calc R U . . .
C62 C 0.2865(3) 0.8846(3) 0.4111(2) 0.0710(14) Uani 1 1 d . . . . .
H62 H 0.274495 0.906349 0.375232 0.085 Uiso 1 1 calc R U . . .
C63 C 0.3402(3) 0.9091(3) 0.4566(2) 0.0676(14) Uani 1 1 d . . . . .
H63 H 0.365829 0.947169 0.451869 0.081 Uiso 1 1 calc R U . . .
C64 C 0.3568(2) 0.8784(3) 0.50891(19) 0.0567(11) Uani 1 1 d . . . . .
H64 H 0.393578 0.896041 0.539959 0.068 Uiso 1 1 calc R U . . .
C65 C 0.3657(2) 0.8406(2) 0.62352(18) 0.0452(9) Uani 1 1 d . . . . .
C66 C 0.3205(3) 0.8727(3) 0.6436(3) 0.0715(16) Uani 1 1 d . . . . .
H66 H 0.274208 0.860687 0.628487 0.086 Uiso 1 1 calc R U . . .
C67 C 0.3435(3) 0.9223(3) 0.6859(3) 0.092(2) Uani 1 1 d . . . . .
H67 H 0.312546 0.943846 0.699624 0.111 Uiso 1 1 calc R U . . .
C68 C 0.4102(3) 0.9409(3) 0.7082(3) 0.0802(18) Uani 1 1 d . . . . .
H68 H 0.425114 0.975192 0.736898 0.096 Uiso 1 1 calc R U . . .
C69 C 0.4553(3) 0.9093(2) 0.6886(2) 0.0572(11) Uani 1 1 d . . . . .
H69 H 0.501434 0.921913 0.703563 0.069 Uiso 1 1 calc R U . . .
C70 C 0.4329(2) 0.8593(2) 0.64700(18) 0.0458(9) Uani 1 1 d . . . . .
H70 H 0.464369 0.837101 0.634188 0.055 Uiso 1 1 calc R U . . .
O16 O 0.47129(13) 0.59968(14) 0.68494(11) 0.0402(6) Uani 1 1 d . . . . .
O17 O 0.54275(13) 0.67985(13) 0.67564(10) 0.0385(6) Uani 1 1 d . . . . .
C71 C 0.51763(18) 0.6433(2) 0.70413(15) 0.0379(8) Uani 1 1 d . . . . .
C72 C 0.5451(2) 0.6555(2) 0.76788(16) 0.0465(9) Uani 1 1 d . . . . .
O18 O 0.61014(16) 0.68519(18) 0.78383(12) 0.0571(8) Uani 1 1 d . . . . .
H18 H 0.610048 0.715659 0.760199 0.086 Uiso 1 1 calc R U . . .
C73 C 0.4977(2) 0.7063(2) 0.78182(18) 0.0525(11) Uani 1 1 d . . . . .
C74 C 0.4295(3) 0.7108(3) 0.7494(2) 0.0655(14) Uani 1 1 d . . . . .
H74 H 0.410549 0.681222 0.717588 0.079 Uiso 1 1 calc R U . . .
C75 C 0.3883(3) 0.7588(4) 0.7632(3) 0.0860(19) Uani 1 1 d . . . . .
H75 H 0.341815 0.762349 0.740550 0.103 Uiso 1 1 calc R U . . .
C76 C 0.4160(4) 0.8003(4) 0.8098(3) 0.096(2) Uani 1 1 d . . . . .
H76 H 0.388503 0.832278 0.819807 0.115 Uiso 1 1 calc R U . . .
C77 C 0.4817(4) 0.7959(3) 0.8413(3) 0.085(2) Uani 1 1 d . . . . .
H77 H 0.500143 0.825493 0.873153 0.102 Uiso 1 1 calc R U . . .
C78 C 0.5238(3) 0.7490(3) 0.8283(2) 0.0698(15) Uani 1 1 d . . . . .
H78 H 0.570118 0.746499 0.851476 0.084 Uiso 1 1 calc R U . . .
C79 C 0.5535(3) 0.5872(3) 0.79992(18) 0.0578(12) Uani 1 1 d . . . . .
C80 C 0.6150(3) 0.5517(3) 0.8164(2) 0.0742(15) Uani 1 1 d . . . . .
H80 H 0.651350 0.570186 0.807865 0.089 Uiso 1 1 calc R U . . .
C81 C 0.6223(4) 0.4890(4) 0.8455(3) 0.104(2) Uani 1 1 d . . . . .
H81 H 0.664493 0.465869 0.857859 0.124 Uiso 1 1 calc R U . . .
C82 C 0.5715(5) 0.4607(4) 0.8564(3) 0.106(3) Uani 1 1 d . . . . .
H82 H 0.577429 0.417738 0.875888 0.127 Uiso 1 1 calc R U . . .
C83 C 0.5096(4) 0.4947(4) 0.8391(3) 0.098(2) Uani 1 1 d . . . . .
H83 H 0.473162 0.474631 0.846650 0.118 Uiso 1 1 calc R U . . .
C84 C 0.5010(3) 0.5574(3) 0.8109(2) 0.0714(15) Uani 1 1 d . . . . .
H84 H 0.458579 0.580089 0.799020 0.086 Uiso 1 1 calc R U . . .
O19 O 0.47301(13) 0.30828(13) 0.48553(10) 0.0377(6) Uani 1 1 d D U . . .
C85 C 0.5261(3) 0.3134(4) 0.5356(2) 0.0958(19) Uani 1 1 d D U . . .
H85A H 0.514641 0.342493 0.562861 0.115 Uiso 0.706(11) 1 calc R U P B 1
H85B H 0.565962 0.333298 0.530113 0.115 Uiso 0.706(11) 1 calc R U P B 1
H85C H 0.504064 0.318403 0.563482 0.115 Uiso 0.294(11) 1 calc R U P B 2
H85D H 0.544645 0.359900 0.533320 0.115 Uiso 0.294(11) 1 calc R U P B 2
C86 C 0.5394(4) 0.2329(5) 0.5571(4) 0.111(3) Uani 0.706(11) 1 d D U P B 1
H86A H 0.498143 0.215847 0.561787 0.134 Uiso 0.706(11) 1 calc R U P B 1
H86B H 0.545179 0.205366 0.526307 0.134 Uiso 0.706(11) 1 calc R U P B 1
C87 C 0.5979(5) 0.2167(6) 0.6106(4) 0.153(4) Uani 1 1 d D U . . .
H87A H 0.599313 0.166632 0.617906 0.184 Uiso 0.706(11) 1 calc R U P B 1
H87B H 0.639863 0.231102 0.606613 0.184 Uiso 0.706(11) 1 calc R U P B 1
H87C H 0.592577 0.241638 0.642282 0.184 Uiso 0.706(11) 1 calc R U P B 1
H87D H 0.644343 0.199919 0.622592 0.184 Uiso 0.294(11) 1 calc R U P B 2
H87E H 0.589888 0.235757 0.643307 0.184 Uiso 0.294(11) 1 calc R U P B 2
H87F H 0.566863 0.178054 0.594712 0.184 Uiso 0.294(11) 1 calc R U P B 2
C86X C 0.5865(6) 0.2724(8) 0.5665(5) 0.072(4) Uani 0.294(11) 1 d D U P B 2
H86C H 0.621827 0.307408 0.584509 0.086 Uiso 0.294(11) 1 calc R U P B 2
H86D H 0.599121 0.250502 0.536586 0.086 Uiso 0.294(11) 1 calc R U P B 2
O20 O 0.38588(12) 0.35564(13) 0.39955(10) 0.0343(5) Uani 1 1 d . . . . .
C88 C 0.3365(2) 0.3884(2) 0.35108(18) 0.0467(9) Uani 1 1 d . . . . .
H88A H 0.360099 0.412831 0.329525 0.056 Uiso 1 1 calc R U . . .
H88B H 0.312083 0.423680 0.364390 0.056 Uiso 1 1 calc R U . . .
C89 C 0.2872(2) 0.3401(3) 0.31278(18) 0.0535(10) Uani 1 1 d . . . . .
H89A H 0.260150 0.318762 0.332870 0.064 Uiso 1 1 calc R U . . .
H89B H 0.311220 0.302440 0.301538 0.064 Uiso 1 1 calc R U . . .
C90 C 0.2401(3) 0.3776(3) 0.2597(2) 0.0708(14) Uani 1 1 d . . . . .
H90A H 0.267001 0.401695 0.241338 0.106 Uiso 1 1 calc R U . . .
H90B H 0.212653 0.411340 0.270373 0.106 Uiso 1 1 calc R U . . .
H90C H 0.210761 0.343622 0.233427 0.106 Uiso 1 1 calc R U . . .
O21 O 0.42930(12) 0.47772(12) 0.61805(10) 0.0327(5) Uani 1 1 d . . . . .
C91 C 0.4647(2) 0.4455(2) 0.6728(2) 0.0545(11) Uani 1 1 d . . . . .
H91A H 0.478234 0.482258 0.702022 0.065 Uiso 1 1 calc R U . . .
H91B H 0.433088 0.414256 0.681648 0.065 Uiso 1 1 calc R U . . .
C92 C 0.5236(3) 0.4062(3) 0.6767(3) 0.0776(16) Uani 1 1 d . . . . .
H92A H 0.510830 0.368120 0.648616 0.093 Uiso 1 1 calc R U . . .
H92B H 0.543962 0.385412 0.714794 0.093 Uiso 1 1 calc R U . . .
C93 C 0.5733(4) 0.4524(4) 0.6659(3) 0.092(2) Uani 1 1 d . . . . .
H93A H 0.578359 0.495101 0.687923 0.139 Uiso 1 1 calc R U . . .
H93B H 0.557489 0.463801 0.625559 0.139 Uiso 1 1 calc R U . . .
H93C H 0.616786 0.428628 0.677009 0.139 Uiso 1 1 calc R U . . .
O22 O 0.34352(11) 0.53808(12) 0.53751(10) 0.0317(5) Uani 1 1 d . . . . .
C94 C 0.28290(19) 0.57472(19) 0.50372(17) 0.0389(8) Uani 1 1 d . . . . .
H94A H 0.273228 0.611399 0.526899 0.047 Uiso 1 1 calc R U . . .
H94B H 0.244538 0.541968 0.491697 0.047 Uiso 1 1 calc R U . . .
C95 C 0.2899(2) 0.6067(2) 0.45292(18) 0.0491(10) Uani 1 1 d . . . . .
H95A H 0.328481 0.639120 0.465034 0.059 Uiso 1 1 calc R U . . .
H95B H 0.248839 0.633706 0.432160 0.059 Uiso 1 1 calc R U . . .
C96 C 0.3007(3) 0.5519(3) 0.4132(2) 0.0635(13) Uani 1 1 d . . . . .
H96A H 0.264446 0.517533 0.403549 0.095 Uiso 1 1 calc R U . . .
H96B H 0.344027 0.528747 0.432159 0.095 Uiso 1 1 calc R U . . .
H96C H 0.300609 0.574464 0.378692 0.095 Uiso 1 1 calc R U . . .
K1 K 0.500000 0.500000 0.500000 0.125(8) Uani 0.198(10) 2 d S . . . .
N1 N 0.1232(4) 0.7096(6) 0.4812(4) 0.077(3) Uani 0.509(6) 1 d D U P C 1
C97 C 0.1333(5) 0.7135(7) 0.5293(4) 0.073(3) Uani 0.509(6) 1 d D U P C 1
C98 C 0.1446(6) 0.7236(7) 0.5896(4) 0.077(3) Uani 0.509(6) 1 d D U P C 1
H98A H 0.146306 0.773335 0.597918 0.116 Uiso 0.509(6) 1 calc R U P C 1
H98B H 0.187308 0.701949 0.612854 0.116 Uiso 0.509(6) 1 calc R U P C 1
H98C H 0.107774 0.702160 0.597954 0.116 Uiso 0.509(6) 1 calc R U P C 1
N1X N 0.2296(5) 0.7103(5) 0.6531(5) 0.081(3) Uani 0.491(6) 1 d D U P C 2
C97X C 0.1808(5) 0.6984(5) 0.6617(4) 0.060(2) Uani 0.491(6) 1 d D U P C 2
C98X C 0.1233(6) 0.6791(7) 0.6748(6) 0.087(4) Uani 0.491(6) 1 d D U P C 2
H98D H 0.100395 0.639804 0.651114 0.130 Uiso 0.491(6) 1 calc R U P C 2
H98E H 0.092269 0.718532 0.667552 0.130 Uiso 0.491(6) 1 calc R U P C 2
H98F H 0.137866 0.665875 0.714718 0.130 Uiso 0.491(6) 1 calc R U P C 2
N2 N 0.1975(4) 0.1872(4) 0.4243(5) 0.066(3) Uani 0.5 1 d D U P . .
C99 C 0.2087(9) 0.1477(10) 0.4628(7) 0.124(5) Uani 0.5 1 d D U P . .
C100 C 0.181(2) 0.0823(17) 0.4782(15) 0.314(17) Uani 0.5 1 d D U P . .
H10A H 0.208897 0.068431 0.516722 0.471 Uiso 0.5 1 calc R U P . .
H10B H 0.134774 0.090576 0.475973 0.471 Uiso 0.5 1 calc R U P . .
H10C H 0.180910 0.045223 0.451798 0.471 Uiso 0.5 1 calc R U P . .
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'
N N 0.0063 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.1960 0.2422 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.2969 0.5137 '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 78.21(10) . . ?
O20 V1 O23 98.45(10) . . ?
O19 V1 O23 95.27(10) . . ?
O20 V1 O1 90.59(11) . . ?
O19 V1 O1 92.65(11) . . ?
O23 V1 O1 169.03(10) . . ?
O20 V1 O14 170.68(10) . 3_666 ?
O19 V1 O14 93.97(11) . 3_666 ?
O23 V1 O14 87.23(10) . 3_666 ?
O1 V1 O14 84.66(11) . 3_666 ?
O20 V1 O17 94.49(11) . 3_666 ?
O19 V1 O17 172.49(11) . 3_666 ?
O23 V1 O17 87.52(10) . 3_666 ?
O1 V1 O17 85.57(10) . 3_666 ?
O14 V1 O17 93.12(11) 3_666 3_666 ?
O24 V2 O19 94.94(11) . . ?
O24 V2 O20 100.57(10) . . ?
O19 V2 O20 77.97(10) . . ?
O24 V2 O7 88.06(10) . . ?
O19 V2 O7 172.35(11) . . ?
O20 V2 O7 94.57(11) . . ?
O24 V2 O4 88.43(10) . . ?
O19 V2 O4 95.60(11) . . ?
O20 V2 O4 169.28(11) . . ?
O7 V2 O4 91.51(11) . . ?
O24 V2 O2 169.62(10) . . ?
O19 V2 O2 91.98(11) . . ?
O20 V2 O2 88.41(10) . . ?
O7 V2 O2 86.04(11) . . ?
O4 V2 O2 83.21(11) . . ?
O24 V3 O22 101.11(11) . . ?
O24 V3 O21 99.82(11) . . ?
O22 V3 O21 78.34(10) . . ?
O24 V3 O8 91.55(11) . . ?
O22 V3 O8 94.09(10) . . ?
O21 V3 O8 167.34(10) . . ?
O24 V3 O5 92.25(11) . . ?
O22 V3 O5 165.07(10) . . ?
O21 V3 O5 92.95(10) . . ?
O8 V3 O5 92.15(11) . . ?
O24 V3 O10 170.39(11) . . ?
O22 V3 O10 86.23(10) . . ?
O21 V3 O10 87.66(10) . . ?
O8 V3 O10 81.67(10) . . ?
O5 V3 O10 81.27(10) . . ?
O23 V4 O21 104.79(11) 3_666 . ?
O23 V4 O22 103.43(11) 3_666 . ?
O21 V4 O22 79.35(10) . . ?
O23 V4 O16 92.88(11) 3_666 . ?
O21 V4 O16 92.15(11) . . ?
O22 V4 O16 163.04(11) . . ?
O23 V4 O13 93.05(11) 3_666 . ?
O21 V4 O13 161.98(10) . . ?
O22 V4 O13 94.23(11) . . ?
O16 V4 O13 89.45(11) . . ?
O23 V4 O11 168.00(11) 3_666 . ?
O21 V4 O11 84.92(10) . . ?
O22 V4 O11 85.09(10) . . ?
O16 V4 O11 79.52(10) . . ?
O13 V4 O11 77.73(10) . . ?
V4 O23 V1 132.49(13) 3_666 . ?
V4 O23 K1 114.33(11) 3_666 . ?
V1 O23 K1 113.17(9) . . ?
V3 O24 V2 132.14(13) . . ?
V3 O24 K1 115.14(10) . . ?
V2 O24 K1 112.71(10) . . ?
C1 O1 V1 127.3(2) . . ?
C1 O2 V2 128.2(2) . . ?
O1 C1 O2 125.2(3) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 117.1(3) . . ?
O3 C2 C3 108.2(3) . . ?
O3 C2 C9 108.9(4) . . ?
C3 C2 C9 113.2(3) . . ?
O3 C2 C1 109.8(3) . . ?
C3 C2 C1 112.0(3) . . ?
C9 C2 C1 104.6(3) . . ?
C2 O3 H3 109.5 . . ?
C4 C3 C8 118.7(4) . . ?
C4 C3 C2 121.8(4) . . ?
C8 C3 C2 119.2(4) . . ?
C3 C4 C5 120.8(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 120.0(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C7 C6 C5 119.4(4) . . ?
C7 C6 H6A 120.3 . . ?
C5 C6 H6A 120.3 . . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.2(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 118.0(5) . . ?
C14 C9 C2 121.9(4) . . ?
C10 C9 C2 120.1(4) . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.9(5) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12A 120.5 . . ?
C13 C12 H12A 120.5 . . ?
C12 C13 C14 121.3(6) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C9 C14 C13 120.2(6) . . ?
C9 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C15 O4 V2 134.9(2) . . ?
C15 O5 V3 131.1(2) . . ?
O5 C15 O4 126.6(3) . . ?
O5 C15 C16 119.1(3) . . ?
O4 C15 C16 114.2(3) . . ?
O6 C16 C17 108.6(3) . . ?
O6 C16 C23 107.9(4) . . ?
C17 C16 C23 110.1(4) . . ?
O6 C16 C15 108.3(3) . . ?
C17 C16 C15 111.2(3) . . ?
C23 C16 C15 110.8(3) . . ?
C16 O6 H6 109.5 . . ?
C18 C17 C22 120.0 . . ?
C18 C17 C16 116.6(3) . . ?
C22 C17 C16 123.3(3) . . ?
C17 C18 C19 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C17 120.0 . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C28 C23 C24 118.2(5) . . ?
C28 C23 C16 120.1(4) . . ?
C24 C23 C16 121.7(5) . . ?
C25 C24 C23 120.6(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 121.1(5) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 119.3(5) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C28 119.6(5) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.3(5) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C29 O7 V2 135.4(2) . . ?
C29 O8 V3 131.0(2) . . ?
O7 C29 O8 126.2(3) . . ?
O7 C29 C30 115.4(3) . . ?
O8 C29 C30 118.4(3) . . ?
O9 C30 C37 107.0(3) . . ?
O9 C30 C31 110.4(3) . . ?
C37 C30 C31 111.2(3) . . ?
O9 C30 C29 108.5(3) . . ?
C37 C30 C29 107.7(3) . . ?
C31 C30 C29 111.7(3) . . ?
C30 O9 H9 109.5 . . ?
C36 C31 C32 118.4(4) . . ?
C36 C31 C30 123.9(4) . . ?
C32 C31 C30 117.5(4) . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.7(5) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C33 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C34 C35 C36 120.6(5) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C42 117.8(4) . . ?
C38 C37 C30 120.1(4) . . ?
C42 C37 C30 122.1(4) . . ?
C39 C38 C37 120.5(5) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 121.3(5) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C39 C40 C41 119.1(5) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C42 119.6(5) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C41 C42 C37 121.6(4) . . ?
C41 C42 H42 119.2 . . ?
C37 C42 H42 119.2 . . ?
C43 O10 V3 126.2(2) . . ?
C43 O11 V4 128.0(2) . . ?
O10 C43 O11 126.6(3) . . ?
O10 C43 C44 118.4(3) . . ?
O11 C43 C44 115.0(3) . . ?
O12 C44 C45 97.7(5) . . ?
O12 C44 C51 108.5(4) . . ?
C45 C44 C51 119.5(6) . . ?
O12 C44 C43 108.9(4) . . ?
C45 C44 C43 109.9(6) . . ?
C51 C44 C43 111.1(3) . . ?
O12 C44 C45X 117.5(5) . . ?
C51 C44 C45X 106.6(6) . . ?
C43 C44 C45X 104.1(6) . . ?
C44 O12 H12 109.5 . . ?
C50 C45 C46 120.9(9) . . ?
C50 C45 C44 114.9(7) . . ?
C46 C45 C44 124.2(8) . . ?
C45 C46 C47 118.5(9) . . ?
C45 C46 H46 120.8 . . ?
C47 C46 H46 120.8 . . ?
C48 C47 C46 121.5(10) . . ?
C48 C47 H47 119.3 . . ?
C46 C47 H47 119.3 . . ?
C47 C48 C49 119.6(11) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 118.8(10) . . ?
C48 C49 H49 120.6 . . ?
C50 C49 H49 120.6 . . ?
C45 C50 C49 120.7(9) . . ?
C45 C50 H50 119.7 . . ?
C49 C50 H50 119.7 . . ?
C46X C45X C50X 113.5(9) . . ?
C46X C45X C44 120.9(9) . . ?
C50X C45X C44 125.7(7) . . ?
C45X C46X C47X 124.0(11) . . ?
C45X C46X H46X 118.0 . . ?
C47X C46X H46X 118.0 . . ?
C48X C47X C46X 119.8(12) . . ?
C48X C47X H47X 120.1 . . ?
C46X C47X H47X 120.1 . . ?
C47X C48X C49X 118.6(11) . . ?
C47X C48X H48X 120.7 . . ?
C49X C48X H48X 120.7 . . ?
C50X C49X C48X 119.9(11) . . ?
C50X C49X H49X 120.1 . . ?
C48X C49X H49X 120.1 . . ?
C49X C50X C45X 124.1(10) . . ?
C49X C50X H50X 118.0 . . ?
C45X C50X H50X 118.0 . . ?
C56 C51 C52 117.4(4) . . ?
C56 C51 C44 122.5(4) . . ?
C52 C51 C44 119.7(4) . . ?
C53 C52 C51 120.8(5) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C54 C53 C52 121.0(5) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 118.3(4) . . ?
C53 C54 H54 120.9 . . ?
C55 C54 H54 120.9 . . ?
C54 C55 C56 120.8(4) . . ?
C54 C55 H55 119.6 . . ?
C56 C55 H55 119.6 . . ?
C51 C56 C55 121.8(4) . . ?
C51 C56 H56 119.1 . . ?
C55 C56 H56 119.1 . . ?
C57 O13 V4 132.6(2) . . ?
C57 O14 V1 131.8(2) . 3_666 ?
O13 C57 O14 126.0(3) . . ?
O13 C57 C58 115.3(3) . . ?
O14 C57 C58 118.7(3) . . ?
O15 C58 C59 107.1(3) . . ?
O15 C58 C65 110.4(3) . . ?
C59 C58 C65 112.4(3) . . ?
O15 C58 C57 108.4(3) . . ?
C59 C58 C57 109.0(3) . . ?
C65 C58 C57 109.5(3) . . ?
C58 O15 H15 109.5 . . ?
C64 C59 C60 118.1(4) . . ?
C64 C59 C58 122.7(4) . . ?
C60 C59 C58 119.2(4) . . ?
C61 C60 C59 120.3(5) . . ?
C61 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 C60 120.5(5) . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C61 C62 C63 119.5(5) . . ?
C61 C62 H62 120.3 . . ?
C63 C62 H62 120.3 . . ?
C64 C63 C62 120.2(5) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C59 C64 C63 121.4(4) . . ?
C59 C64 H64 119.3 . . ?
C63 C64 H64 119.3 . . ?
C70 C65 C66 118.3(4) . . ?
C70 C65 C58 124.1(3) . . ?
C66 C65 C58 117.5(4) . . ?
C67 C66 C65 119.7(5) . . ?
C67 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C68 C67 C66 121.2(5) . . ?
C68 C67 H67 119.4 . . ?
C66 C67 H67 119.4 . . ?
C67 C68 C69 119.5(5) . . ?
C67 C68 H68 120.2 . . ?
C69 C68 H68 120.2 . . ?
C68 C69 C70 119.6(5) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C69 C70 C65 121.6(4) . . ?
C69 C70 H70 119.2 . . ?
C65 C70 H70 119.2 . . ?
C71 O16 V4 130.2(2) . . ?
C71 O17 V1 134.8(2) . 3_666 ?
O16 C71 O17 126.3(3) . . ?
O16 C71 C72 117.2(3) . . ?
O17 C71 C72 116.5(3) . . ?
O18 C72 C79 106.6(4) . . ?
O18 C72 C71 108.6(3) . . ?
C79 C72 C71 111.1(3) . . ?
O18 C72 C73 109.6(3) . . ?
C79 C72 C73 112.6(4) . . ?
C71 C72 C73 108.3(4) . . ?
C72 O18 H18 109.5 . . ?
C78 C73 C74 118.5(5) . . ?
C78 C73 C72 118.9(5) . . ?
C74 C73 C72 122.5(4) . . ?
C73 C74 C75 120.6(5) . . ?
C73 C74 H74 119.7 . . ?
C75 C74 H74 119.7 . . ?
C76 C75 C74 119.1(6) . . ?
C76 C75 H75 120.4 . . ?
C74 C75 H75 120.4 . . ?
C77 C76 C75 120.5(6) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 121.5(5) . . ?
C76 C77 H77 119.2 . . ?
C78 C77 H77 119.2 . . ?
C73 C78 C77 119.8(6) . . ?
C73 C78 H78 120.1 . . ?
C77 C78 H78 120.1 . . ?
C84 C79 C80 118.7(5) . . ?
C84 C79 C72 121.6(5) . . ?
C80 C79 C72 119.7(5) . . ?
C81 C80 C79 119.4(6) . . ?
C81 C80 H80 120.3 . . ?
C79 C80 H80 120.3 . . ?
C82 C81 C80 121.6(8) . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C81 C82 C83 119.6(7) . . ?
C81 C82 H82 120.2 . . ?
C83 C82 H82 120.2 . . ?
C84 C83 C82 120.2(7) . . ?
C84 C83 H83 119.9 . . ?
C82 C83 H83 119.9 . . ?
C79 C84 C83 120.5(6) . . ?
C79 C84 H84 119.8 . . ?
C83 C84 H84 119.8 . . ?
C85 O19 V2 128.9(3) . . ?
C85 O19 V1 129.4(3) . . ?
V2 O19 V1 99.66(12) . . ?
O19 C85 C86X 136.6(9) . . ?
O19 C85 C86 103.1(6) . . ?
O19 C85 H85A 111.1 . . ?
C86 C85 H85A 111.1 . . ?
O19 C85 H85B 111.1 . . ?
C86 C85 H85B 111.1 . . ?
H85A C85 H85B 109.1 . . ?
O19 C85 H85C 103.0 . . ?
C86X C85 H85C 103.0 . . ?
O19 C85 H85D 103.0 . . ?
C86X C85 H85D 103.0 . . ?
H85C C85 H85D 105.1 . . ?
C87 C86 C85 119.0(8) . . ?
C87 C86 H86A 107.6 . . ?
C85 C86 H86A 107.6 . . ?
C87 C86 H86B 107.6 . . ?
C85 C86 H86B 107.6 . . ?
H86A C86 H86B 107.0 . . ?
C86 C87 H87A 109.5 . . ?
C86 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C86 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C86X C87 H87D 109.5 . . ?
C86X C87 H87E 109.5 . . ?
H87D C87 H87E 109.5 . . ?
C86X C87 H87F 109.5 . . ?
H87D C87 H87F 109.5 . . ?
H87E C87 H87F 109.5 . . ?
C85 C86X C87 130.5(9) . . ?
C85 C86X H86C 104.6 . . ?
C87 C86X H86C 104.6 . . ?
C85 C86X H86D 104.6 . . ?
C87 C86X H86D 104.6 . . ?
H86C C86X H86D 105.7 . . ?
C88 O20 V1 130.1(2) . . ?
C88 O20 V2 130.1(2) . . ?
V1 O20 V2 98.38(11) . . ?
O20 C88 C89 114.2(4) . . ?
O20 C88 H88A 108.7 . . ?
C89 C88 H88A 108.7 . . ?
O20 C88 H88B 108.7 . . ?
C89 C88 H88B 108.7 . . ?
H88A C88 H88B 107.6 . . ?
C88 C89 C90 111.2(4) . . ?
C88 C89 H89A 109.4 . . ?
C90 C89 H89A 109.4 . . ?
C88 C89 H89B 109.4 . . ?
C90 C89 H89B 109.4 . . ?
H89A C89 H89B 108.0 . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C91 O21 V4 125.8(2) . . ?
C91 O21 V3 125.8(2) . . ?
V4 O21 V3 100.89(11) . . ?
C92 C91 O21 115.0(4) . . ?
C92 C91 H91A 108.5 . . ?
O21 C91 H91A 108.5 . . ?
C92 C91 H91B 108.5 . . ?
O21 C91 H91B 108.5 . . ?
H91A C91 H91B 107.5 . . ?
C91 C92 C93 109.8(5) . . ?
C91 C92 H92A 109.7 . . ?
C93 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
C93 C92 H92B 109.7 . . ?
H92A C92 H92B 108.2 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C94 O22 V4 124.7(2) . . ?
C94 O22 V3 126.4(2) . . ?
V4 O22 V3 100.28(11) . . ?
O22 C94 C95 111.3(3) . . ?
O22 C94 H94A 109.4 . . ?
C95 C94 H94A 109.4 . . ?
O22 C94 H94B 109.4 . . ?
C95 C94 H94B 109.4 . . ?
H94A C94 H94B 108.0 . . ?
C94 C95 C96 112.0(4) . . ?
C94 C95 H95A 109.2 . . ?
C96 C95 H95A 109.2 . . ?
C94 C95 H95B 109.2 . . ?
C96 C95 H95B 109.2 . . ?
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 K1 O23 180.0 . 3_666 ?
O23 K1 O24 88.07(6) . 3_666 ?
O23 K1 O24 91.93(6) 3_666 3_666 ?
O23 K1 O24 91.92(6) . . ?
O23 K1 O24 88.07(6) 3_666 . ?
O24 K1 O24 180.0 3_666 . ?
N1 C97 C98 175.9(14) . . ?
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 175.7(13) . . ?
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 140.1(19) . . ?
C99 C100 H10A 109.5 . . ?
C99 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C99 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 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 1.951(2) . ?
V1 O19 1.963(3) . ?
V1 O23 1.983(2) . ?
V1 O1 2.013(3) . ?
V1 O14 2.031(3) 3_666 ?
V1 O17 2.042(3) 3_666 ?
V1 V2 2.9804(9) . ?
V1 V4 3.3540(9) 3_666 ?
V2 O24 1.936(2) . ?
V2 O19 1.937(3) . ?
V2 O20 1.986(2) . ?
V2 O7 2.000(3) . ?
V2 O4 2.017(3) . ?
V2 O2 2.044(3) . ?
V2 V3 3.3715(9) . ?
V3 O24 1.751(2) . ?
V3 O22 1.964(2) . ?
V3 O21 1.964(2) . ?
V3 O8 2.025(3) . ?
V3 O5 2.043(2) . ?
V3 O10 2.092(2) . ?
V3 V4 3.0058(9) . ?
V4 O23 1.679(2) 3_666 ?
V4 O21 1.934(2) . ?
V4 O22 1.952(2) . ?
V4 O16 2.018(3) . ?
V4 O13 2.022(3) . ?
V4 O11 2.126(3) . ?
O23 K1 3.029(2) . ?
O24 K1 3.077(2) . ?
O1 C1 1.262(4) . ?
O2 C1 1.262(5) . ?
C1 C2 1.545(5) . ?
C2 O3 1.414(5) . ?
C2 C3 1.518(6) . ?
C2 C9 1.532(6) . ?
O3 H3 0.8400 . ?
C3 C4 1.379(6) . ?
C3 C8 1.390(5) . ?
C4 C5 1.391(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.382(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.385(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.387(7) . ?
C9 C10 1.393(6) . ?
C10 C11 1.394(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.359(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(10) . ?
C12 H12A 0.9500 . ?
C13 C14 1.389(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
O4 C15 1.252(4) . ?
O5 C15 1.245(4) . ?
C15 C16 1.555(5) . ?
C16 O6 1.421(5) . ?
C16 C17 1.514(5) . ?
C16 C23 1.518(6) . ?
O6 H6 0.8400 . ?
C17 C18 1.3900 . ?
C17 C22 1.3900 . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.394(7) . ?
C23 C24 1.395(7) . ?
C24 C25 1.388(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.400(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
O7 C29 1.256(4) . ?
O8 C29 1.259(4) . ?
C29 C30 1.560(5) . ?
C30 O9 1.410(5) . ?
C30 C37 1.521(6) . ?
C30 C31 1.540(5) . ?
O9 H9 0.8400 . ?
C31 C36 1.387(6) . ?
C31 C32 1.397(6) . ?
C32 C33 1.387(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.379(9) . ?
C33 H33 0.9500 . ?
C34 C35 1.351(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.409(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.390(6) . ?
C37 C42 1.391(6) . ?
C38 C39 1.387(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.372(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.387(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O10 C43 1.253(4) . ?
O11 C43 1.257(4) . ?
C43 C44 1.549(5) . ?
C44 O12 1.398(6) . ?
C44 C45 1.462(9) . ?
C44 C51 1.529(6) . ?
C44 C45X 1.619(11) . ?
O12 H12 0.8400 . ?
C45 C50 1.357(11) . ?
C45 C46 1.361(10) . ?
C46 C47 1.399(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.362(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.376(12) . ?
C48 H48 0.9500 . ?
C49 C50 1.404(11) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C45X C46X 1.383(10) . ?
C45X C50X 1.400(12) . ?
C46X C47X 1.402(13) . ?
C46X H46X 0.9500 . ?
C47X C48X 1.367(13) . ?
C47X H47X 0.9500 . ?
C48X C49X 1.385(12) . ?
C48X H48X 0.9500 . ?
C49X C50X 1.384(11) . ?
C49X H49X 0.9500 . ?
C50X H50X 0.9500 . ?
C51 C56 1.363(6) . ?
C51 C52 1.397(6) . ?
C52 C53 1.377(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
O13 C57 1.251(4) . ?
O14 C57 1.253(4) . ?
C57 C58 1.556(5) . ?
C58 O15 1.412(5) . ?
C58 C59 1.519(6) . ?
C58 C65 1.540(6) . ?
O15 H15 0.8400 . ?
C59 C64 1.379(6) . ?
C59 C60 1.396(6) . ?
C60 C61 1.390(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.370(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.379(7) . ?
C62 H62 0.9500 . ?
C63 C64 1.379(7) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C70 1.385(6) . ?
C65 C66 1.394(6) . ?
C66 C67 1.386(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.374(8) . ?
C67 H67 0.9500 . ?
C68 C69 1.379(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(6) . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
O16 C71 1.254(4) . ?
O17 C71 1.263(4) . ?
C71 C72 1.527(5) . ?
C72 O18 1.419(5) . ?
C72 C79 1.523(7) . ?
C72 C73 1.541(6) . ?
O18 H18 0.8400 . ?
C73 C78 1.380(6) . ?
C73 C74 1.388(7) . ?
C74 C75 1.409(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.371(9) . ?
C75 H75 0.9500 . ?
C76 C77 1.339(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.397(8) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C84 1.378(7) . ?
C79 C80 1.403(8) . ?
C80 C81 1.397(9) . ?
C80 H80 0.9500 . ?
C81 C82 1.331(11) . ?
C81 H81 0.9500 . ?
C82 C83 1.396(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.383(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
O19 C85 1.363(6) . ?
C85 C86X 1.471(8) . ?
C85 C86 1.635(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 H85C 0.9900 . ?
C85 H85D 0.9900 . ?
C86 C87 1.505(8) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C86X 1.509(8) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C87 H87D 0.9800 . ?
C87 H87E 0.9800 . ?
C87 H87F 0.9800 . ?
C86X H86C 0.9900 . ?
C86X H86D 0.9900 . ?
O20 C88 1.441(5) . ?
C88 C89 1.475(6) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.537(7) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
O21 C91 1.459(5) . ?
C91 C92 1.442(7) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.486(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
O22 C94 1.449(4) . ?
C94 C95 1.488(6) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.536(6) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
N1 C97 1.165(11) . ?
C97 C98 1.476(13) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
N1X C97X 1.166(11) . ?
C97X C98X 1.437(13) . ?
C98X H98D 0.9800 . ?
C98X H98E 0.9800 . ?
C98X H98F 0.9800 . ?
N2 C99 1.194(14) . ?
C99 C100 1.506(17) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3 N2 0.84 2.20 2.950(7) 148.0 . yes
O6 H6 O4 0.84 2.00 2.525(4) 119.6 . yes
O9 H9 N2 0.84 1.86 2.694(10) 169.7 . yes
O12 H12 N1X 0.84 1.98 2.785(12) 158.9 . yes
O15 H15 N1X 0.84 2.03 2.709(10) 138.1 . yes
C86 H86A O4 0.99 2.63 3.382(9) 133.3 . yes
C86X H86D O14 0.99 2.61 3.395(14) 136.2 3_666 yes
C91 H91A O16 0.99 2.30 2.986(5) 125.6 . yes
C91 H91B O5 0.99 2.52 3.054(5) 113.4 . yes
C94 H94A O13 0.99 2.47 3.043(5) 116.3 . yes
C94 H94B O8 0.99 2.46 3.109(4) 123.1 . 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
O22 V3 O24 V2 -141.90(17) . . . . ?
O21 V3 O24 V2 138.18(17) . . . . ?
O8 V3 O24 V2 -47.42(19) . . . . ?
O5 V3 O24 V2 44.79(19) . . . . ?
O22 V3 O24 K1 39.36(12) . . . . ?
O21 V3 O24 K1 -40.55(12) . . . . ?
O8 V3 O24 K1 133.84(11) . . . . ?
O5 V3 O24 K1 -133.94(11) . . . . ?
V1 O1 C1 O2 -7.6(6) . . . . ?
V1 O1 C1 C2 168.7(3) . . . . ?
V2 O2 C1 O1 6.2(6) . . . . ?
V2 O2 C1 C2 -170.1(3) . . . . ?
O1 C1 C2 O3 173.5(4) . . . . ?
O2 C1 C2 O3 -9.9(5) . . . . ?
O1 C1 C2 C3 53.2(5) . . . . ?
O2 C1 C2 C3 -130.2(4) . . . . ?
O1 C1 C2 C9 -69.8(5) . . . . ?
O2 C1 C2 C9 106.8(4) . . . . ?
O3 C2 C3 C4 -92.5(4) . . . . ?
C9 C2 C3 C4 146.8(4) . . . . ?
C1 C2 C3 C4 28.7(5) . . . . ?
O3 C2 C3 C8 81.5(5) . . . . ?
C9 C2 C3 C8 -39.2(5) . . . . ?
C1 C2 C3 C8 -157.2(4) . . . . ?
C8 C3 C4 C5 1.7(6) . . . . ?
C2 C3 C4 C5 175.7(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C4 C5 C6 C7 -1.1(7) . . . . ?
C5 C6 C7 C8 0.5(7) . . . . ?
C6 C7 C8 C3 1.2(7) . . . . ?
C4 C3 C8 C7 -2.3(6) . . . . ?
C2 C3 C8 C7 -176.5(4) . . . . ?
O3 C2 C9 C14 16.6(5) . . . . ?
C3 C2 C9 C14 137.0(4) . . . . ?
C1 C2 C9 C14 -100.7(5) . . . . ?
O3 C2 C9 C10 -164.9(4) . . . . ?
C3 C2 C9 C10 -44.5(5) . . . . ?
C1 C2 C9 C10 77.7(4) . . . . ?
C14 C9 C10 C11 0.6(6) . . . . ?
C2 C9 C10 C11 -177.9(4) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C10 C11 C12 C13 -0.6(9) . . . . ?
C11 C12 C13 C14 0.1(10) . . . . ?
C10 C9 C14 C13 -1.0(8) . . . . ?
C2 C9 C14 C13 177.5(5) . . . . ?
C12 C13 C14 C9 0.7(10) . . . . ?
V3 O5 C15 O4 -4.1(6) . . . . ?
V3 O5 C15 C16 172.2(3) . . . . ?
V2 O4 C15 O5 1.8(6) . . . . ?
V2 O4 C15 C16 -174.7(3) . . . . ?
O5 C15 C16 O6 -172.0(3) . . . . ?
O4 C15 C16 O6 4.8(5) . . . . ?
O5 C15 C16 C17 68.9(5) . . . . ?
O4 C15 C16 C17 -114.4(4) . . . . ?
O5 C15 C16 C23 -53.9(5) . . . . ?
O4 C15 C16 C23 122.9(4) . . . . ?
O6 C16 C17 C18 59.7(4) . . . . ?
C23 C16 C17 C18 -58.2(4) . . . . ?
C15 C16 C17 C18 178.7(3) . . . . ?
O6 C16 C17 C22 -116.8(4) . . . . ?
C23 C16 C17 C22 125.4(4) . . . . ?
C15 C16 C17 C22 2.2(5) . . . . ?
C22 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C19 -176.6(4) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C22 0.0 . . . . ?
C20 C21 C22 C17 0.0 . . . . ?
C18 C17 C22 C21 0.0 . . . . ?
C16 C17 C22 C21 176.3(4) . . . . ?
O6 C16 C23 C28 -167.3(4) . . . . ?
C17 C16 C23 C28 -49.0(5) . . . . ?
C15 C16 C23 C28 74.4(5) . . . . ?
O6 C16 C23 C24 11.0(6) . . . . ?
C17 C16 C23 C24 129.3(5) . . . . ?
C15 C16 C23 C24 -107.3(5) . . . . ?
C28 C23 C24 C25 0.4(8) . . . . ?
C16 C23 C24 C25 -177.9(5) . . . . ?
C23 C24 C25 C26 -1.6(9) . . . . ?
C24 C25 C26 C27 2.1(10) . . . . ?
C25 C26 C27 C28 -1.4(9) . . . . ?
C24 C23 C28 C27 0.2(7) . . . . ?
C16 C23 C28 C27 178.6(4) . . . . ?
C26 C27 C28 C23 0.3(8) . . . . ?
V2 O7 C29 O8 3.7(6) . . . . ?
V2 O7 C29 C30 -178.6(2) . . . . ?
V3 O8 C29 O7 -4.8(5) . . . . ?
V3 O8 C29 C30 177.6(2) . . . . ?
O7 C29 C30 O9 1.7(4) . . . . ?
O8 C29 C30 O9 179.6(3) . . . . ?
O7 C29 C30 C37 -113.8(4) . . . . ?
O8 C29 C30 C37 64.0(4) . . . . ?
O7 C29 C30 C31 123.7(4) . . . . ?
O8 C29 C30 C31 -58.4(5) . . . . ?
O9 C30 C31 C36 161.9(4) . . . . ?
C37 C30 C31 C36 -79.4(5) . . . . ?
C29 C30 C31 C36 41.0(6) . . . . ?
O9 C30 C31 C32 -22.7(6) . . . . ?
C37 C30 C31 C32 96.0(5) . . . . ?
C29 C30 C31 C32 -143.6(4) . . . . ?
C36 C31 C32 C33 -0.4(8) . . . . ?
C30 C31 C32 C33 -176.0(5) . . . . ?
C31 C32 C33 C34 1.5(10) . . . . ?
C32 C33 C34 C35 -1.0(11) . . . . ?
C33 C34 C35 C36 -0.6(9) . . . . ?
C32 C31 C36 C35 -1.1(7) . . . . ?
C30 C31 C36 C35 174.2(4) . . . . ?
C34 C35 C36 C31 1.6(8) . . . . ?
O9 C30 C37 C38 -13.9(5) . . . . ?
C31 C30 C37 C38 -134.6(4) . . . . ?
C29 C30 C37 C38 102.6(4) . . . . ?
O9 C30 C37 C42 166.6(4) . . . . ?
C31 C30 C37 C42 45.9(5) . . . . ?
C29 C30 C37 C42 -76.8(4) . . . . ?
C42 C37 C38 C39 -0.3(7) . . . . ?
C30 C37 C38 C39 -179.8(4) . . . . ?
C37 C38 C39 C40 0.9(8) . . . . ?
C38 C39 C40 C41 -0.5(8) . . . . ?
C39 C40 C41 C42 -0.4(7) . . . . ?
C40 C41 C42 C37 1.0(7) . . . . ?
C38 C37 C42 C41 -0.6(6) . . . . ?
C30 C37 C42 C41 178.8(4) . . . . ?
V3 O10 C43 O11 3.3(5) . . . . ?
V3 O10 C43 C44 -176.1(3) . . . . ?
V4 O11 C43 O10 -1.2(6) . . . . ?
V4 O11 C43 C44 178.3(2) . . . . ?
O10 C43 C44 O12 -178.8(4) . . . . ?
O11 C43 C44 O12 1.7(5) . . . . ?
O10 C43 C44 C45 75.3(6) . . . . ?
O11 C43 C44 C45 -104.2(5) . . . . ?
O10 C43 C44 C51 -59.3(5) . . . . ?
O11 C43 C44 C51 121.2(4) . . . . ?
O10 C43 C44 C45X 55.1(6) . . . . ?
O11 C43 C44 C45X -124.4(5) . . . . ?
O12 C44 C45 C50 168.7(9) . . . . ?
C51 C44 C45 C50 52.3(12) . . . . ?
C43 C44 C45 C50 -77.9(11) . . . . ?
O12 C44 C45 C46 -11.7(12) . . . . ?
C51 C44 C45 C46 -128.1(10) . . . . ?
C43 C44 C45 C46 101.7(11) . . . . ?
C50 C45 C46 C47 -2.7(16) . . . . ?
C44 C45 C46 C47 177.7(9) . . . . ?
C45 C46 C47 C48 -0.5(18) . . . . ?
C46 C47 C48 C49 4(3) . . . . ?
C47 C48 C49 C50 -3(3) . . . . ?
C46 C45 C50 C49 3.0(17) . . . . ?
C44 C45 C50 C49 -177.4(9) . . . . ?
C48 C49 C50 C45 0(2) . . . . ?
O12 C44 C45X C46X -13.4(14) . . . . ?
C51 C44 C45X C46X -135.3(10) . . . . ?
C43 C44 C45X C46X 107.2(11) . . . . ?
O12 C44 C45X C50X 167.1(10) . . . . ?
C51 C44 C45X C50X 45.2(13) . . . . ?
C43 C44 C45X C50X -72.3(13) . . . . ?
C50X C45X C46X C47X 0(2) . . . . ?
C44 C45X C46X C47X -179.5(17) . . . . ?
C45X C46X C47X C48X -4(3) . . . . ?
C46X C47X C48X C49X 5(3) . . . . ?
C47X C48X C49X C50X -2(2) . . . . ?
C48X C49X C50X C45X -1.7(17) . . . . ?
C46X C45X C50X C49X 2.6(17) . . . . ?
C44 C45X C50X C49X -177.9(10) . . . . ?
O12 C44 C51 C56 91.7(5) . . . . ?
C45 C44 C51 C56 -157.7(6) . . . . ?
C43 C44 C51 C56 -28.0(6) . . . . ?
C45X C44 C51 C56 -140.8(6) . . . . ?
O12 C44 C51 C52 -81.1(6) . . . . ?
C45 C44 C51 C52 29.5(8) . . . . ?
C43 C44 C51 C52 159.1(5) . . . . ?
C45X C44 C51 C52 46.3(7) . . . . ?
C56 C51 C52 C53 -0.3(9) . . . . ?
C44 C51 C52 C53 172.9(6) . . . . ?
C51 C52 C53 C54 -1.3(11) . . . . ?
C52 C53 C54 C55 1.8(10) . . . . ?
C53 C54 C55 C56 -0.8(8) . . . . ?
C52 C51 C56 C55 1.4(7) . . . . ?
C44 C51 C56 C55 -171.6(4) . . . . ?
C54 C55 C56 C51 -0.9(7) . . . . ?
V4 O13 C57 O14 -5.8(6) . . . . ?
V4 O13 C57 C58 174.7(2) . . . . ?
V1 O14 C57 O13 -13.2(6) 3_666 . . . ?
V1 O14 C57 C58 166.3(2) 3_666 . . . ?
O13 C57 C58 O15 -11.7(5) . . . . ?
O14 C57 C58 O15 168.8(3) . . . . ?
O13 C57 C58 C59 -127.9(3) . . . . ?
O14 C57 C58 C59 52.6(4) . . . . ?
O13 C57 C58 C65 108.8(4) . . . . ?
O14 C57 C58 C65 -70.8(4) . . . . ?
O15 C58 C59 C64 152.1(4) . . . . ?
C65 C58 C59 C64 30.7(5) . . . . ?
C57 C58 C59 C64 -90.9(5) . . . . ?
O15 C58 C59 C60 -26.8(5) . . . . ?
C65 C58 C59 C60 -148.2(4) . . . . ?
C57 C58 C59 C60 90.2(4) . . . . ?
C64 C59 C60 C61 -1.1(7) . . . . ?
C58 C59 C60 C61 177.8(5) . . . . ?
C59 C60 C61 C62 0.5(9) . . . . ?
C60 C61 C62 C63 0.6(9) . . . . ?
C61 C62 C63 C64 -1.3(9) . . . . ?
C60 C59 C64 C63 0.5(7) . . . . ?
C58 C59 C64 C63 -178.4(4) . . . . ?
C62 C63 C64 C59 0.7(9) . . . . ?
O15 C58 C65 C70 156.6(4) . . . . ?
C59 C58 C65 C70 -83.9(5) . . . . ?
C57 C58 C65 C70 37.4(5) . . . . ?
O15 C58 C65 C66 -26.2(6) . . . . ?
C59 C58 C65 C66 93.3(5) . . . . ?
C57 C58 C65 C66 -145.4(4) . . . . ?
C70 C65 C66 C67 0.4(8) . . . . ?
C58 C65 C66 C67 -176.9(6) . . . . ?
C65 C66 C67 C68 0.4(11) . . . . ?
C66 C67 C68 C69 -0.5(11) . . . . ?
C67 C68 C69 C70 -0.3(9) . . . . ?
C68 C69 C70 C65 1.2(8) . . . . ?
C66 C65 C70 C69 -1.2(7) . . . . ?
C58 C65 C70 C69 175.9(4) . . . . ?
V4 O16 C71 O17 -6.1(6) . . . . ?
V4 O16 C71 C72 171.9(3) . . . . ?
V1 O17 C71 O16 -2.5(6) 3_666 . . . ?
V1 O17 C71 C72 179.6(3) 3_666 . . . ?
O16 C71 C72 O18 159.1(4) . . . . ?
O17 C71 C72 O18 -22.7(5) . . . . ?
O16 C71 C72 C79 42.2(5) . . . . ?
O17 C71 C72 C79 -139.7(4) . . . . ?
O16 C71 C72 C73 -81.9(4) . . . . ?
O17 C71 C72 C73 96.2(4) . . . . ?
O18 C72 C73 C78 -32.7(6) . . . . ?
C79 C72 C73 C78 85.7(5) . . . . ?
C71 C72 C73 C78 -151.1(4) . . . . ?
O18 C72 C73 C74 147.4(4) . . . . ?
C79 C72 C73 C74 -94.2(5) . . . . ?
C71 C72 C73 C74 29.0(6) . . . . ?
C78 C73 C74 C75 1.1(8) . . . . ?
C72 C73 C74 C75 -179.0(5) . . . . ?
C73 C74 C75 C76 -1.2(9) . . . . ?
C74 C75 C76 C77 1.0(11) . . . . ?
C75 C76 C77 C78 -0.7(11) . . . . ?
C74 C73 C78 C77 -0.8(8) . . . . ?
C72 C73 C78 C77 179.3(5) . . . . ?
C76 C77 C78 C73 0.6(9) . . . . ?
O18 C72 C79 C84 156.2(4) . . . . ?
C71 C72 C79 C84 -85.6(5) . . . . ?
C73 C72 C79 C84 36.0(6) . . . . ?
O18 C72 C79 C80 -27.0(5) . . . . ?
C71 C72 C79 C80 91.2(5) . . . . ?
C73 C72 C79 C80 -147.2(4) . . . . ?
C84 C79 C80 C81 -2.8(8) . . . . ?
C72 C79 C80 C81 -179.7(5) . . . . ?
C79 C80 C81 C82 2.3(11) . . . . ?
C80 C81 C82 C83 -0.8(12) . . . . ?
C81 C82 C83 C84 -0.2(12) . . . . ?
C80 C79 C84 C83 1.9(8) . . . . ?
C72 C79 C84 C83 178.7(5) . . . . ?
C82 C83 C84 C79 -0.4(10) . . . . ?
V2 O19 C85 C86X 133.5(9) . . . . ?
V1 O19 C85 C86X -66.0(11) . . . . ?
V2 O19 C85 C86 96.5(5) . . . . ?
V1 O19 C85 C86 -103.0(5) . . . . ?
O19 C85 C86 C87 176.7(8) . . . . ?
O19 C85 C86X C87 -92.6(17) . . . . ?
V1 O20 C88 C89 86.4(4) . . . . ?
V2 O20 C88 C89 -77.2(4) . . . . ?
O20 C88 C89 C90 -175.0(4) . . . . ?
V4 O21 C91 C92 -119.9(4) . . . . ?
V3 O21 C91 C92 96.4(5) . . . . ?
O21 C91 C92 C93 60.5(7) . . . . ?
V4 O22 C94 C95 97.8(3) . . . . ?
V3 O22 C94 C95 -121.0(3) . . . . ?
O22 C94 C95 C96 62.5(5) . . . . ?
