#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:39:13 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268607 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128704.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_7128704
loop_
_publ_author_name
'Hasegawa, Sui'
'Ishida, Yutaka'
'Kawaguchi, Hiroyuki'
_publ_section_title
;
 Systematic reductive oligomerization of isocyanides with a vanadium(ii)
 complex.
;
_journal_issue                   67
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8296
_journal_page_last               8299
_journal_paper_doi               10.1039/d1cc03463d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C48 H69 K N2 O4 Si V'
_chemical_formula_sum            'C48 H69 K N2 O4 Si V'
_chemical_formula_weight         856.18
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2021-02-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-04-06 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.580(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2203(4)
_cell_length_b                   22.6239(7)
_cell_length_c                   15.3959(4)
_cell_measurement_reflns_used    32825
_cell_measurement_temperature    123
_cell_measurement_theta_max      31.2850
_cell_measurement_theta_min      2.3140
_cell_volume                     4920.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.1429
_diffrn_detector_type            'Rigaku Saturn724+ area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0119970000
_diffrn_orient_matrix_UB_12      0.0086085000
_diffrn_orient_matrix_UB_13      -0.0416452000
_diffrn_orient_matrix_UB_21      -0.0370602000
_diffrn_orient_matrix_UB_22      0.0211341000
_diffrn_orient_matrix_UB_23      -0.0035030000
_diffrn_orient_matrix_UB_31      0.0316797000
_diffrn_orient_matrix_UB_32      0.0215014000
_diffrn_orient_matrix_UB_33      0.0200992000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            61038
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.560
_diffrn_reflns_theta_min         2.580
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    0.352
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97369
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'light green'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_description       plate
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11356
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0465
_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)+(0.0454P)²+2.7573P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1107
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8884
_reflns_number_total             11356
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03463d2.cif
_cod_data_source_block           v_ono_nsime3_k_dme
_cod_depositor_comments
'Adding full bibliography for 7128700--7128707.cif.'
_cod_database_code               7128704
_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_max   0.979
_shelx_estimated_absorpt_t_min   0.939
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 0.55599(2) 0.66940(2) 0.29195(2) 0.02258(9) Uani 1 1 d . . . . .
K1 K 0.65678(3) 0.70661(2) 0.50369(2) 0.02191(9) Uani 1 1 d D . . . .
Si1 Si 0.57330(4) 0.65351(4) 0.07545(4) 0.0481(2) Uani 1 1 d . . . . .
O1 O 0.67352(8) 0.64438(6) 0.35573(8) 0.0212(3) Uani 1 1 d . . . . .
O2 O 0.54656(9) 0.74426(6) 0.34581(8) 0.0265(3) Uani 1 1 d . . . . .
O3 O 0.8168(3) 0.68171(18) 0.6033(3) 0.0316(8) Uani 0.684(10) 1 d D U P A 1
O4 O 0.7005(2) 0.77122(12) 0.6510(2) 0.0276(7) Uani 0.684(10) 1 d D U P A 1
O3A O 0.7930(6) 0.6692(4) 0.6264(6) 0.0321(18) Uani 0.316(10) 1 d D U P A 2
O4A O 0.7299(6) 0.7830(3) 0.6188(5) 0.032(2) Uani 0.316(10) 1 d D U P A 2
N1 N 0.45459(11) 0.62528(7) 0.33412(9) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.55660(12) 0.66067(9) 0.18405(10) 0.0331(4) Uani 1 1 d . . . . .
C1 C 0.72562(13) 0.59479(8) 0.37356(11) 0.0221(4) Uani 1 1 d . . . . .
C2 C 0.82333(13) 0.59365(9) 0.36028(12) 0.0254(4) Uani 1 1 d . . . . .
C3 C 0.87517(14) 0.54279(9) 0.38585(12) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.940171 0.541618 0.377005 0.036 Uiso 1 1 calc R U . . .
C4 C 0.83683(15) 0.49392(9) 0.42345(13) 0.0306(4) Uani 1 1 d . . . . .
C5 C 0.74144(14) 0.49564(9) 0.43343(12) 0.0270(4) Uani 1 1 d . . . . .
H5 H 0.713320 0.462322 0.457741 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68536(13) 0.54459(8) 0.40903(11) 0.0225(4) Uani 1 1 d . . . . .
C7 C 0.87363(13) 0.64670(9) 0.32368(13) 0.0290(4) Uani 1 1 d . . . . .
C8 C 0.81927(14) 0.67030(11) 0.23835(13) 0.0347(5) Uani 1 1 d . . . . .
H8A H 0.856305 0.701606 0.214326 0.052 Uiso 1 1 calc R U . . .
H8B H 0.758097 0.686271 0.250587 0.052 Uiso 1 1 calc R U . . .
H8C H 0.808855 0.638027 0.195878 0.052 Uiso 1 1 calc R U . . .
C9 C 0.97399(15) 0.63120(12) 0.30248(16) 0.0445(6) Uani 1 1 d . . . . .
H9A H 1.001419 0.665402 0.275522 0.067 Uiso 1 1 calc R U . . .
H9B H 0.970687 0.597684 0.261917 0.067 Uiso 1 1 calc R U . . .
H9C H 1.013697 0.620643 0.356519 0.067 Uiso 1 1 calc R U . . .
C10 C 0.88472(15) 0.69568(10) 0.39351(14) 0.0337(5) Uani 1 1 d . . . . .
H10A H 0.822341 0.706218 0.410059 0.050 Uiso 1 1 calc R U . . .
H10B H 0.913754 0.730549 0.369823 0.050 Uiso 1 1 calc R U . . .
H10C H 0.925128 0.681445 0.445115 0.050 Uiso 1 1 calc R U . . .
C11 C 0.89740(17) 0.44144(10) 0.45475(15) 0.0409(5) Uani 1 1 d . . . . .
H11A H 0.957568 0.443189 0.429539 0.061 Uiso 1 1 calc R U . . .
H11B H 0.864155 0.404807 0.436298 0.061 Uiso 1 1 calc R U . . .
H11C H 0.909707 0.442343 0.518678 0.061 Uiso 1 1 calc R U . . .
C12 C 0.58042(13) 0.53940(8) 0.41833(12) 0.0248(4) Uani 1 1 d . . . . .
H12A H 0.545418 0.538858 0.358921 0.030 Uiso 1 1 calc R U . . .
H12B H 0.569693 0.500750 0.445690 0.030 Uiso 1 1 calc R U . . .
C13 C 0.47449(12) 0.62804(8) 0.42730(11) 0.0208(4) Uani 1 1 d . . . . .
C14 C 0.53733(12) 0.58689(8) 0.47064(11) 0.0211(4) Uani 1 1 d . . . . .
C15 C 0.55739(13) 0.58954(8) 0.56123(11) 0.0205(4) Uani 1 1 d . . . . .
H15 H 0.600128 0.561625 0.590003 0.025 Uiso 1 1 calc R U . . .
C16 C 0.51643(13) 0.63213(8) 0.61122(11) 0.0209(4) Uani 1 1 d . . . . .
C17 C 0.45857(12) 0.67443(8) 0.56585(11) 0.0205(4) Uani 1 1 d . . . . .
H17 H 0.432242 0.704832 0.598114 0.025 Uiso 1 1 calc R U . . .
C18 C 0.43783(12) 0.67387(8) 0.47512(11) 0.0201(4) Uani 1 1 d . . . . .
C19 C 0.53070(15) 0.63074(8) 0.71137(12) 0.0274(4) Uani 1 1 d D U . . .
C23 C 0.37775(13) 0.59043(8) 0.29992(12) 0.0229(4) Uani 1 1 d . . . . .
C24 C 0.36980(14) 0.57206(9) 0.21227(13) 0.0305(4) Uani 1 1 d . . . . .
H24 H 0.417391 0.582733 0.176629 0.037 Uiso 1 1 calc R U . . .
C25 C 0.29329(16) 0.53855(10) 0.17735(14) 0.0373(5) Uani 1 1 d . . . . .
H25 H 0.289717 0.526548 0.117938 0.045 Uiso 1 1 calc R U . . .
C26 C 0.22130(15) 0.52185(9) 0.22648(15) 0.0354(5) Uani 1 1 d . . . . .
C27 C 0.22957(14) 0.53972(9) 0.31345(14) 0.0330(5) Uani 1 1 d . . . . .
H27 H 0.181726 0.528926 0.348745 0.040 Uiso 1 1 calc R U . . .
C28 C 0.30660(13) 0.57315(9) 0.35000(13) 0.0281(4) Uani 1 1 d . . . . .
H28 H 0.310694 0.584313 0.409802 0.034 Uiso 1 1 calc R U . . .
C29 C 0.13756(18) 0.48566(12) 0.18683(18) 0.0533(7) Uani 1 1 d . . . . .
H29A H 0.108338 0.505085 0.133551 0.080 Uiso 1 1 calc R U . . .
H29B H 0.091046 0.482399 0.228889 0.080 Uiso 1 1 calc R U . . .
H29C H 0.159103 0.446091 0.172386 0.080 Uiso 1 1 calc R U . . .
C30 C 0.38041(12) 0.72338(8) 0.42922(12) 0.0227(4) Uani 1 1 d . . . . .
H30A H 0.320934 0.728172 0.456201 0.027 Uiso 1 1 calc R U . . .
H30B H 0.363350 0.712497 0.367126 0.027 Uiso 1 1 calc R U . . .
C31 C 0.51374(12) 0.79007(8) 0.38902(11) 0.0224(4) Uani 1 1 d . . . . .
C32 C 0.55926(13) 0.84598(8) 0.39179(12) 0.0250(4) Uani 1 1 d . . . . .
C33 C 0.52457(14) 0.89014(9) 0.44229(13) 0.0287(4) Uani 1 1 d . . . . .
H33 H 0.555387 0.927461 0.445193 0.034 Uiso 1 1 calc R U . . .
C34 C 0.44689(14) 0.88254(9) 0.48892(13) 0.0283(4) Uani 1 1 d . . . . .
C35 C 0.40184(13) 0.82799(8) 0.48291(12) 0.0252(4) Uani 1 1 d . . . . .
H35 H 0.348091 0.821975 0.513234 0.030 Uiso 1 1 calc R U . . .
C36 C 0.43317(12) 0.78189(8) 0.43377(12) 0.0220(4) Uani 1 1 d . . . . .
C37 C 0.64469(14) 0.85810(9) 0.34077(14) 0.0317(5) Uani 1 1 d . . . . .
C38 C 0.61605(17) 0.84812(13) 0.24278(15) 0.0495(7) Uani 1 1 d . . . . .
H38A H 0.563771 0.874695 0.222231 0.074 Uiso 1 1 calc R U . . .
H38B H 0.595812 0.807025 0.232843 0.074 Uiso 1 1 calc R U . . .
H38C H 0.670264 0.856254 0.210646 0.074 Uiso 1 1 calc R U . . .
C39 C 0.72678(13) 0.81676(10) 0.37268(14) 0.0337(5) Uani 1 1 d . . . . .
H39A H 0.743025 0.821669 0.435857 0.051 Uiso 1 1 calc R U . . .
H39B H 0.781914 0.826455 0.342598 0.051 Uiso 1 1 calc R U . . .
H39C H 0.707916 0.775717 0.359980 0.051 Uiso 1 1 calc R U . . .
C40 C 0.68127(18) 0.92194(11) 0.3537(2) 0.0531(7) Uani 1 1 d . . . . .
H40A H 0.630545 0.949658 0.333253 0.080 Uiso 1 1 calc R U . . .
H40B H 0.735056 0.927892 0.320112 0.080 Uiso 1 1 calc R U . . .
H40C H 0.701499 0.928895 0.415830 0.080 Uiso 1 1 calc R U . . .
C41 C 0.41303(17) 0.93196(9) 0.54329(16) 0.0406(5) Uani 1 1 d . . . . .
H41A H 0.454197 0.966457 0.540243 0.061 Uiso 1 1 calc R U . . .
H41B H 0.414934 0.918975 0.604194 0.061 Uiso 1 1 calc R U . . .
H41C H 0.347958 0.942548 0.520763 0.061 Uiso 1 1 calc R U . . .
C42 C 0.45591(19) 0.65075(17) 0.00729(16) 0.0672(9) Uani 1 1 d . . . . .
H42A H 0.422798 0.688369 0.012285 0.101 Uiso 1 1 calc R U . . .
H42B H 0.417977 0.618542 0.027785 0.101 Uiso 1 1 calc R U . . .
H42C H 0.465377 0.643883 -0.053953 0.101 Uiso 1 1 calc R U . . .
C43 C 0.6371(2) 0.58383(18) 0.0584(2) 0.0852(12) Uani 1 1 d . . . . .
H43A H 0.597877 0.550118 0.071675 0.128 Uiso 1 1 calc R U . . .
H43B H 0.696802 0.583059 0.097060 0.128 Uiso 1 1 calc R U . . .
H43C H 0.650274 0.581454 -0.002609 0.128 Uiso 1 1 calc R U . . .
C44 C 0.6399(2) 0.71820(18) 0.04052(17) 0.0763(11) Uani 1 1 d . . . . .
H44A H 0.602873 0.754252 0.046220 0.114 Uiso 1 1 calc R U . . .
H44B H 0.651399 0.713162 -0.020591 0.114 Uiso 1 1 calc R U . . .
H44C H 0.700532 0.721357 0.077492 0.114 Uiso 1 1 calc R U . . .
C45 C 0.8510(2) 0.62096(12) 0.61069(17) 0.0564(7) Uani 1 1 d D . . . .
H45A H 0.830813 0.599687 0.556299 0.085 Uiso 0.684(10) 1 calc R U P A 1
H45B H 0.920328 0.620942 0.621297 0.085 Uiso 0.684(10) 1 calc R U P A 1
H45C H 0.824988 0.601413 0.659459 0.085 Uiso 0.684(10) 1 calc R U P A 1
H45D H 0.811603 0.588186 0.585956 0.085 Uiso 0.316(10) 1 calc R U P A 2
H45E H 0.895179 0.632693 0.569375 0.085 Uiso 0.316(10) 1 calc R U P A 2
H45F H 0.886798 0.608359 0.665786 0.085 Uiso 0.316(10) 1 calc R U P A 2
C48 C 0.65955(19) 0.82795(10) 0.64537(17) 0.0462(6) Uani 1 1 d D . . . .
H48A H 0.590479 0.824319 0.635441 0.069 Uiso 0.684(10) 1 calc R U P A 1
H48B H 0.677505 0.849402 0.700057 0.069 Uiso 0.684(10) 1 calc R U P A 1
H48C H 0.682146 0.849623 0.596691 0.069 Uiso 0.684(10) 1 calc R U P A 1
H48D H 0.614626 0.838191 0.594499 0.069 Uiso 0.316(10) 1 calc R U P A 2
H48E H 0.625137 0.811182 0.691195 0.069 Uiso 0.316(10) 1 calc R U P A 2
H48F H 0.693400 0.863581 0.667554 0.069 Uiso 0.316(10) 1 calc R U P A 2
C20 C 0.4831(5) 0.5790(2) 0.7483(3) 0.0449(17) Uani 0.507(7) 1 d D U P B 1
H20A H 0.500406 0.542686 0.719119 0.067 Uiso 0.507(7) 1 calc R U P B 1
H20B H 0.503467 0.575971 0.811118 0.067 Uiso 0.507(7) 1 calc R U P B 1
H20C H 0.414317 0.584303 0.738728 0.067 Uiso 0.507(7) 1 calc R U P B 1
C21 C 0.6436(4) 0.6238(3) 0.7455(3) 0.0386(14) Uani 0.507(7) 1 d D U P B 1
H21A H 0.678549 0.656778 0.723131 0.058 Uiso 0.507(7) 1 calc R U P B 1
H21B H 0.652668 0.624163 0.809519 0.058 Uiso 0.507(7) 1 calc R U P B 1
H21C H 0.667001 0.586426 0.724107 0.058 Uiso 0.507(7) 1 calc R U P B 1
C22 C 0.5055(6) 0.6884(3) 0.7552(6) 0.0351(16) Uani 0.507(7) 1 d D U P B 1
H22A H 0.537477 0.721520 0.729956 0.053 Uiso 0.507(7) 1 calc R U P B 1
H22B H 0.436840 0.694481 0.745747 0.053 Uiso 0.507(7) 1 calc R U P B 1
H22C H 0.525991 0.686149 0.818138 0.053 Uiso 0.507(7) 1 calc R U P B 1
C46 C 0.8427(6) 0.7162(3) 0.6791(6) 0.043(2) Uani 0.684(10) 1 d D U P A 1
H46A H 0.912514 0.718641 0.690649 0.051 Uiso 0.684(10) 1 calc R U P A 1
H46B H 0.818562 0.697413 0.730274 0.051 Uiso 0.684(10) 1 calc R U P A 1
C47 C 0.8017(4) 0.7768(3) 0.6655(5) 0.0347(15) Uani 0.684(10) 1 d D U P A 1
H47A H 0.820196 0.801617 0.717684 0.042 Uiso 0.684(10) 1 calc R U P A 1
H47B H 0.825700 0.795739 0.614415 0.042 Uiso 0.684(10) 1 calc R U P A 1
C20A C 0.4294(4) 0.6072(3) 0.7352(3) 0.0386(14) Uani 0.493(7) 1 d D U P B 2
H20D H 0.379759 0.635261 0.713015 0.058 Uiso 0.493(7) 1 calc R U P B 2
H20E H 0.415928 0.568489 0.708129 0.058 Uiso 0.493(7) 1 calc R U P B 2
H20F H 0.430985 0.603757 0.798762 0.058 Uiso 0.493(7) 1 calc R U P B 2
C21A C 0.6030(4) 0.5882(3) 0.7451(3) 0.0366(15) Uani 0.493(7) 1 d D U P B 2
H21D H 0.663115 0.598011 0.723142 0.055 Uiso 0.493(7) 1 calc R U P B 2
H21E H 0.583385 0.548326 0.725753 0.055 Uiso 0.493(7) 1 calc R U P B 2
H21F H 0.611161 0.589591 0.809180 0.055 Uiso 0.493(7) 1 calc R U P B 2
C22A C 0.5450(6) 0.6918(3) 0.7464(6) 0.0381(17) Uani 0.493(7) 1 d D U P B 2
H22D H 0.493487 0.717283 0.720395 0.057 Uiso 0.493(7) 1 calc R U P B 2
H22E H 0.545139 0.691196 0.810057 0.057 Uiso 0.493(7) 1 calc R U P B 2
H22F H 0.605616 0.707208 0.731772 0.057 Uiso 0.493(7) 1 calc R U P B 2
C46A C 0.8559(11) 0.7152(7) 0.6625(13) 0.037(4) Uani 0.316(10) 1 d D U P A 2
H46C H 0.897291 0.728209 0.618596 0.045 Uiso 0.316(10) 1 calc R U P A 2
H46D H 0.896414 0.700284 0.714407 0.045 Uiso 0.316(10) 1 calc R U P A 2
C47A C 0.7976(9) 0.7653(6) 0.6873(8) 0.033(3) Uani 0.316(10) 1 d D U P A 2
H47C H 0.765025 0.753677 0.738206 0.039 Uiso 0.316(10) 1 calc R U P A 2
H47D H 0.839450 0.799183 0.705205 0.039 Uiso 0.316(10) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 '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
O1 V1 N1 108.39(6) . . ?
O2 V1 O1 98.07(6) . . ?
O2 V1 N1 102.83(6) . . ?
N2 V1 O1 111.64(7) . . ?
N2 V1 O2 123.21(8) . . ?
N2 V1 N1 111.25(8) . . ?
O1 K1 O2 62.23(4) . . ?
O1 K1 C14 61.58(4) . . ?
O1 K1 C15 83.46(4) . . ?
O1 K1 C16 106.27(4) . . ?
O1 K1 C17 107.56(4) . . ?
O1 K1 C18 86.66(4) . . ?
O1 K1 C31 87.35(4) . . ?
O2 K1 C14 83.59(4) . . ?
O2 K1 C15 105.48(4) . . ?
O2 K1 C16 106.34(4) . . ?
O2 K1 C17 84.57(4) . . ?
O2 K1 C18 61.36(4) . . ?
O2 K1 C31 25.15(4) . . ?
O3 K1 O1 102.88(8) . . ?
O3 K1 O2 154.42(10) . . ?
O3 K1 O4 62.08(10) . . ?
O3 K1 C14 108.42(10) . . ?
O3 K1 C15 92.37(11) . . ?
O3 K1 C16 97.66(11) . . ?
O3 K1 C17 120.73(11) . . ?
O3 K1 C18 142.29(11) . . ?
O3 K1 C31 154.59(11) . . ?
O4 K1 O1 161.68(8) . . ?
O4 K1 O2 126.87(7) . . ?
O4 K1 C14 130.93(10) . . ?
O4 K1 C15 106.45(10) . . ?
O4 K1 C16 87.03(10) . . ?
O4 K1 C17 89.88(9) . . ?
O4 K1 C18 111.62(8) . . ?
O4 K1 C31 102.50(7) . . ?
O3A K1 O1 107.59(17) . . ?
O3A K1 O2 166.2(2) . . ?
O3A K1 C14 99.9(2) . . ?
O3A K1 C15 81.3(2) . . ?
O3A K1 C16 85.0(2) . . ?
O3A K1 C17 108.1(2) . . ?
O3A K1 C18 129.8(2) . . ?
O3A K1 C31 161.40(18) . . ?
O4A K1 O1 148.2(3) . . ?
O4A K1 O2 121.12(15) . . ?
O4A K1 O3A 62.0(2) . . ?
O4A K1 C14 146.2(3) . . ?
O4A K1 C15 121.3(2) . . ?
O4A K1 C16 102.7(3) . . ?
O4A K1 C17 104.3(2) . . ?
O4A K1 C18 123.8(2) . . ?
O4A K1 C31 99.50(12) . . ?
C14 K1 C16 44.74(4) . . ?
C15 K1 C14 25.20(4) . . ?
C15 K1 C16 25.33(4) . . ?
C15 K1 C18 52.02(5) . . ?
C17 K1 C14 51.65(4) . . ?
C17 K1 C15 44.22(5) . . ?
C17 K1 C16 25.28(5) . . ?
C17 K1 C18 25.39(4) . . ?
C18 K1 C14 44.70(5) . . ?
C18 K1 C16 45.03(5) . . ?
C31 K1 C14 96.93(5) . . ?
C31 K1 C15 112.05(5) . . ?
C31 K1 C16 101.72(5) . . ?
C31 K1 C17 76.58(5) . . ?
C31 K1 C18 60.33(5) . . ?
N2 Si1 C42 109.55(10) . . ?
N2 Si1 C43 109.99(13) . . ?
N2 Si1 C44 109.79(12) . . ?
C43 Si1 C42 108.20(15) . . ?
C43 Si1 C44 110.84(18) . . ?
C44 Si1 C42 108.44(15) . . ?
V1 O1 K1 96.96(5) . . ?
C1 O1 V1 140.33(11) . . ?
C1 O1 K1 111.00(9) . . ?
V1 O2 K1 92.64(5) . . ?
C31 O2 V1 161.95(12) . . ?
C31 O2 K1 89.81(9) . . ?
C45 O3 K1 120.1(2) . . ?
C46 O3 K1 118.9(4) . . ?
C46 O3 C45 113.7(4) . . ?
C48 O4 K1 112.75(19) . . ?
C48 O4 C47 109.2(4) . . ?
C47 O4 K1 107.9(4) . . ?
C45 O3A K1 120.9(5) . . ?
C45 O3A C46A 106.0(8) . . ?
C46A O3A K1 114.2(9) . . ?
C48 O4A K1 113.9(3) . . ?
C47A O4A K1 120.6(7) . . ?
C47A O4A C48 114.0(8) . . ?
C13 N1 V1 104.21(11) . . ?
C23 N1 V1 138.32(12) . . ?
C23 N1 C13 117.23(15) . . ?
V1 N2 Si1 172.31(11) . . ?
O1 C1 K1 47.41(7) . . ?
O1 C1 C2 120.29(16) . . ?
O1 C1 C6 120.57(16) . . ?
C2 C1 K1 116.32(12) . . ?
C6 C1 K1 102.22(10) . . ?
C6 C1 C2 119.08(17) . . ?
C1 C2 C7 122.68(17) . . ?
C3 C2 C1 117.69(18) . . ?
C3 C2 C7 119.56(17) . . ?
C4 C3 C2 123.58(18) . . ?
C3 C4 C11 121.43(19) . . ?
C5 C4 C3 117.45(18) . . ?
C5 C4 C11 121.1(2) . . ?
C4 C5 C6 122.12(19) . . ?
C1 C6 C12 123.05(16) . . ?
C5 C6 C1 120.02(17) . . ?
C5 C6 C12 116.86(17) . . ?
C2 C7 C8 111.96(16) . . ?
C2 C7 C9 112.41(17) . . ?
C2 C7 C10 108.71(15) . . ?
C9 C7 C8 106.53(17) . . ?
C10 C7 C8 110.32(18) . . ?
C10 C7 C9 106.77(17) . . ?
C14 C12 C6 117.19(15) . . ?
N1 C13 K1 116.39(10) . . ?
C14 C13 K1 75.70(10) . . ?
C14 C13 N1 119.27(16) . . ?
C14 C13 C18 119.60(16) . . ?
C18 C13 K1 74.66(10) . . ?
C18 C13 N1 120.95(16) . . ?
C12 C14 K1 116.40(11) . . ?
C13 C14 K1 79.17(10) . . ?
C13 C14 C12 119.47(16) . . ?
C15 C14 K1 76.16(10) . . ?
C15 C14 C12 120.96(17) . . ?
C15 C14 C13 119.56(16) . . ?
C14 C15 K1 78.64(10) . . ?
C14 C15 C16 121.97(17) . . ?
C16 C15 K1 78.81(10) . . ?
C15 C16 K1 75.86(10) . . ?
C15 C16 C19 121.54(16) . . ?
C17 C16 K1 75.41(10) . . ?
C17 C16 C15 117.06(16) . . ?
C17 C16 C19 121.34(16) . . ?
C19 C16 K1 120.73(11) . . ?
C16 C17 K1 79.31(10) . . ?
C18 C17 K1 78.02(10) . . ?
C18 C17 C16 122.68(16) . . ?
C13 C18 K1 80.11(10) . . ?
C13 C18 C30 120.93(16) . . ?
C17 C18 K1 76.59(10) . . ?
C17 C18 C13 118.86(16) . . ?
C17 C18 C30 120.15(16) . . ?
C30 C18 K1 111.07(10) . . ?
C16 C19 C21 109.6(2) . . ?
C16 C19 C20A 102.5(2) . . ?
C20 C19 C16 112.6(2) . . ?
C20 C19 C21 105.8(3) . . ?
C20 C19 C22 111.1(4) . . ?
C22 C19 C16 114.6(4) . . ?
C22 C19 C21 102.1(4) . . ?
C21A C19 C16 112.2(2) . . ?
C21A C19 C20A 108.2(3) . . ?
C21A C19 C22A 115.0(4) . . ?
C22A C19 C16 110.0(4) . . ?
C22A C19 C20A 108.1(4) . . ?
N1 C23 C24 120.10(17) . . ?
C28 C23 N1 122.24(16) . . ?
C28 C23 C24 117.66(17) . . ?
C25 C24 C23 120.6(2) . . ?
C24 C25 C26 122.1(2) . . ?
C25 C26 C29 121.4(2) . . ?
C27 C26 C25 117.23(19) . . ?
C27 C26 C29 121.4(2) . . ?
C26 C27 C28 121.4(2) . . ?
C27 C28 C23 120.93(18) . . ?
C18 C30 C36 112.72(14) . . ?
O2 C31 K1 65.04(9) . . ?
O2 C31 C32 121.27(16) . . ?
O2 C31 C36 119.13(16) . . ?
C32 C31 K1 104.68(11) . . ?
C36 C31 K1 98.91(11) . . ?
C36 C31 C32 119.59(17) . . ?
C31 C32 C37 121.70(17) . . ?
C33 C32 C31 117.86(17) . . ?
C33 C32 C37 120.45(17) . . ?
C32 C33 C34 123.48(18) . . ?
C33 C34 C41 121.07(18) . . ?
C35 C34 C33 117.49(18) . . ?
C35 C34 C41 121.43(18) . . ?
C34 C35 C36 121.89(17) . . ?
C31 C36 C30 120.97(16) . . ?
C35 C36 C30 119.41(16) . . ?
C35 C36 C31 119.63(17) . . ?
C38 C37 C32 109.78(17) . . ?
C38 C37 C40 108.21(19) . . ?
C39 C37 C32 110.08(16) . . ?
C39 C37 C38 109.40(19) . . ?
C39 C37 C40 107.30(18) . . ?
C40 C37 C32 112.00(18) . . ?
C37 C39 K1 111.76(12) . . ?
O4 C48 K1 45.50(14) . . ?
O4A C48 K1 42.8(2) . . ?
O3 C46 C47 109.2(6) . . ?
O4 C47 K1 48.6(3) . . ?
O4 C47 C46 107.9(6) . . ?
C46 C47 K1 82.5(4) . . ?
O3A C46A K1 43.9(6) . . ?
O3A C46A C47A 108.1(12) . . ?
C47A C46A K1 78.0(8) . . ?
O4A C47A K1 39.4(5) . . ?
O4A C47A C46A 112.3(12) . . ?
C46A C47A K1 77.8(8) . . ?
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 O1 1.9241(12) . ?
V1 O2 1.8972(14) . ?
V1 N1 1.9266(16) . ?
V1 N2 1.6739(16) . ?
K1 O1 2.7114(12) . ?
K1 O2 2.8666(14) . ?
K1 O3 2.655(4) . ?
K1 O4 2.710(3) . ?
K1 O3A 2.683(8) . ?
K1 O4A 2.605(5) . ?
K1 C14 3.2065(18) . ?
K1 C15 3.1756(17) . ?
K1 C16 3.2125(17) . ?
K1 C17 3.1637(17) . ?
K1 C18 3.1815(17) . ?
K1 C31 3.1618(18) . ?
Si1 N2 1.7231(17) . ?
Si1 C42 1.868(3) . ?
Si1 C43 1.852(3) . ?
Si1 C44 1.856(3) . ?
O1 C1 1.355(2) . ?
O2 C31 1.344(2) . ?
O3 C45 1.458(4) . ?
O3 C46 1.417(7) . ?
O4 C48 1.408(3) . ?
O4 C47 1.437(6) . ?
O3A C45 1.407(8) . ?
O3A C46A 1.441(13) . ?
O4A C48 1.516(7) . ?
O4A C47A 1.402(11) . ?
N1 C13 1.432(2) . ?
N1 C23 1.400(2) . ?
C1 C2 1.428(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.537(3) . ?
C3 C4 1.388(3) . ?
C4 C5 1.383(3) . ?
C4 C11 1.513(3) . ?
C5 C6 1.391(3) . ?
C6 C12 1.520(3) . ?
C7 C8 1.541(3) . ?
C7 C9 1.540(3) . ?
C7 C10 1.539(3) . ?
C12 C14 1.514(2) . ?
C13 C14 1.405(3) . ?
C13 C18 1.406(2) . ?
C14 C15 1.393(2) . ?
C15 C16 1.401(2) . ?
C16 C17 1.396(3) . ?
C16 C19 1.532(2) . ?
C17 C18 1.394(2) . ?
C18 C30 1.513(3) . ?
C19 C20 1.497(5) . ?
C19 C21 1.638(5) . ?
C19 C22 1.531(7) . ?
C19 C20A 1.617(5) . ?
C19 C21A 1.461(5) . ?
C19 C22A 1.489(7) . ?
C23 C24 1.404(3) . ?
C23 C28 1.396(3) . ?
C24 C25 1.383(3) . ?
C25 C26 1.393(3) . ?
C26 C27 1.391(3) . ?
C26 C29 1.515(3) . ?
C27 C28 1.396(3) . ?
C30 C36 1.519(3) . ?
C31 C32 1.419(3) . ?
C31 C36 1.415(2) . ?
C32 C33 1.391(3) . ?
C32 C37 1.545(3) . ?
C33 C34 1.395(3) . ?
C34 C35 1.389(3) . ?
C34 C41 1.508(3) . ?
C35 C36 1.391(3) . ?
C37 C38 1.534(3) . ?
C37 C39 1.532(3) . ?
C37 C40 1.540(3) . ?
C46 C47 1.496(7) . ?
C46A C47A 1.481(13) . ?
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 K1 -131.78(19) . . . . ?
V1 O1 C1 C2 128.98(16) . . . . ?
V1 O1 C1 C6 -53.8(2) . . . . ?
V1 O2 C31 K1 98.0(4) . . . . ?
V1 O2 C31 C32 -169.5(3) . . . . ?
V1 O2 C31 C36 11.6(5) . . . . ?
V1 N1 C13 K1 3.02(13) . . . . ?
V1 N1 C13 C14 -84.81(16) . . . . ?
V1 N1 C13 C18 90.34(16) . . . . ?
V1 N1 C23 C24 11.3(3) . . . . ?
V1 N1 C23 C28 -168.10(15) . . . . ?
K1 O1 C1 C2 -99.25(15) . . . . ?
K1 O1 C1 C6 77.93(16) . . . . ?
K1 O2 C31 C32 92.54(16) . . . . ?
K1 O2 C31 C36 -86.35(15) . . . . ?
K1 O3 C46 C47 -28.2(10) . . . . ?
K1 O4 C47 C46 -62.0(7) . . . . ?
K1 O3A C46A C47A 49.1(18) . . . . ?
K1 O4A C47A C46A 30.5(19) . . . . ?
K1 C1 C2 C3 121.22(15) . . . . ?
K1 C1 C2 C7 -55.72(19) . . . . ?
K1 C1 C6 C5 -127.51(14) . . . . ?
K1 C1 C6 C12 55.70(17) . . . . ?
K1 C13 C14 C12 -114.32(15) . . . . ?
K1 C13 C14 C15 67.14(15) . . . . ?
K1 C13 C18 C17 -68.61(14) . . . . ?
K1 C13 C18 C30 108.73(15) . . . . ?
K1 C14 C15 C16 68.98(16) . . . . ?
K1 C15 C16 C17 65.14(14) . . . . ?
K1 C15 C16 C19 -117.63(16) . . . . ?
K1 C16 C17 C18 68.16(16) . . . . ?
K1 C16 C19 C20 -159.7(3) . . . . ?
K1 C16 C19 C21 -42.1(3) . . . . ?
K1 C16 C19 C22 72.0(4) . . . . ?
K1 C16 C19 C20A 162.7(3) . . . . ?
K1 C16 C19 C21A -81.5(3) . . . . ?
K1 C16 C19 C22A 47.9(4) . . . . ?
K1 C17 C18 C13 70.55(14) . . . . ?
K1 C17 C18 C30 -106.80(15) . . . . ?
K1 C18 C30 C36 -18.04(17) . . . . ?
K1 C31 C32 C33 -106.66(16) . . . . ?
K1 C31 C32 C37 73.32(18) . . . . ?
K1 C31 C36 C30 -69.87(16) . . . . ?
K1 C31 C36 C35 109.95(15) . . . . ?
K1 C46A C47A O4A -19.3(12) . . . . ?
O1 V1 O2 K1 -26.49(5) . . . . ?
O1 V1 O2 C31 -124.0(4) . . . . ?
O1 C1 C2 C3 175.39(16) . . . . ?
O1 C1 C2 C7 -1.6(3) . . . . ?
O1 C1 C6 C5 -174.95(15) . . . . ?
O1 C1 C6 C12 8.3(2) . . . . ?
O2 C31 C32 C33 -176.10(16) . . . . ?
O2 C31 C32 C37 3.9(3) . . . . ?
O2 C31 C36 C30 -3.5(3) . . . . ?
O2 C31 C36 C35 176.28(16) . . . . ?
O3 C46 C47 K1 18.8(7) . . . . ?
O3 C46 C47 O4 60.7(10) . . . . ?
O3A C46A C47A K1 -32.4(12) . . . . ?
O3A C46A C47A O4A -52(2) . . . . ?
N1 V1 O2 K1 84.56(6) . . . . ?
N1 V1 O2 C31 -13.0(4) . . . . ?
N1 C13 C14 K1 112.51(15) . . . . ?
N1 C13 C14 C12 -1.8(2) . . . . ?
N1 C13 C14 C15 179.65(16) . . . . ?
N1 C13 C18 K1 -111.89(15) . . . . ?
N1 C13 C18 C17 179.50(15) . . . . ?
N1 C13 C18 C30 -3.2(2) . . . . ?
N1 C23 C24 C25 -178.78(18) . . . . ?
N1 C23 C28 C27 178.28(18) . . . . ?
N2 V1 O2 K1 -149.04(7) . . . . ?
N2 V1 O2 C31 113.4(4) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C1 C2 C7 C8 -51.4(2) . . . . ?
C1 C2 C7 C9 -171.25(18) . . . . ?
C1 C2 C7 C10 70.8(2) . . . . ?
C1 C6 C12 C14 -56.8(2) . . . . ?
C2 C1 C6 C5 2.3(2) . . . . ?
C2 C1 C6 C12 -174.53(16) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C2 C3 C4 C11 -176.39(18) . . . . ?
C3 C2 C7 C8 131.74(18) . . . . ?
C3 C2 C7 C9 11.9(3) . . . . ?
C3 C2 C7 C10 -106.13(19) . . . . ?
C3 C4 C5 C6 -1.5(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C12 176.40(16) . . . . ?
C5 C6 C12 C14 126.27(18) . . . . ?
C6 C1 C2 C3 -1.8(2) . . . . ?
C6 C1 C2 C7 -178.77(16) . . . . ?
C6 C12 C14 K1 17.1(2) . . . . ?
C6 C12 C14 C13 109.40(19) . . . . ?
C6 C12 C14 C15 -72.1(2) . . . . ?
C7 C2 C3 C4 176.78(17) . . . . ?
C11 C4 C5 C6 176.83(17) . . . . ?
C12 C14 C15 K1 112.72(15) . . . . ?
C12 C14 C15 C16 -178.31(16) . . . . ?
C13 N1 C23 C24 -161.98(17) . . . . ?
C13 N1 C23 C28 18.6(3) . . . . ?
C13 C14 C15 K1 -68.77(15) . . . . ?
C13 C14 C15 C16 0.2(3) . . . . ?
C13 C18 C30 C36 -108.98(19) . . . . ?
C14 C13 C18 K1 63.24(15) . . . . ?
C14 C13 C18 C17 -5.4(2) . . . . ?
C14 C13 C18 C30 171.97(16) . . . . ?
C14 C15 C16 K1 -68.89(16) . . . . ?
C14 C15 C16 C17 -3.8(3) . . . . ?
C14 C15 C16 C19 173.48(17) . . . . ?
C15 C16 C17 K1 -65.39(14) . . . . ?
C15 C16 C17 C18 2.8(3) . . . . ?
C15 C16 C19 C20 -67.9(4) . . . . ?
C15 C16 C19 C21 49.7(3) . . . . ?
C15 C16 C19 C22 163.8(3) . . . . ?
C15 C16 C19 C20A -105.5(3) . . . . ?
C15 C16 C19 C21A 10.3(4) . . . . ?
C15 C16 C19 C22A 139.7(4) . . . . ?
C16 C17 C18 K1 -68.82(16) . . . . ?
C16 C17 C18 C13 1.7(3) . . . . ?
C16 C17 C18 C30 -175.62(16) . . . . ?
C17 C16 C19 C20 109.3(4) . . . . ?
C17 C16 C19 C21 -133.2(3) . . . . ?
C17 C16 C19 C22 -19.1(4) . . . . ?
C17 C16 C19 C20A 71.6(3) . . . . ?
C17 C16 C19 C21A -172.6(3) . . . . ?
C17 C16 C19 C22A -43.2(4) . . . . ?
C17 C18 C30 C36 68.3(2) . . . . ?
C18 C13 C14 K1 -62.70(15) . . . . ?
C18 C13 C14 C12 -177.02(16) . . . . ?
C18 C13 C14 C15 4.4(2) . . . . ?
C18 C30 C36 C31 67.8(2) . . . . ?
C18 C30 C36 C35 -111.97(18) . . . . ?
C19 C16 C17 K1 117.37(16) . . . . ?
C19 C16 C17 C18 -174.47(16) . . . . ?
C23 N1 C13 K1 178.42(12) . . . . ?
C23 N1 C13 C14 90.6(2) . . . . ?
C23 N1 C13 C18 -94.3(2) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C24 C23 C28 C27 -1.1(3) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C24 C25 C26 C29 179.4(2) . . . . ?
C25 C26 C27 C28 0.2(3) . . . . ?
C26 C27 C28 C23 0.7(3) . . . . ?
C28 C23 C24 C25 0.7(3) . . . . ?
C29 C26 C27 C28 -179.9(2) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C31 C32 C37 C38 59.4(2) . . . . ?
C31 C32 C37 C39 -61.1(2) . . . . ?
C31 C32 C37 C40 179.64(19) . . . . ?
C32 C31 C36 C30 177.55(16) . . . . ?
C32 C31 C36 C35 -2.6(3) . . . . ?
C32 C33 C34 C35 -0.9(3) . . . . ?
C32 C33 C34 C41 179.43(19) . . . . ?
C32 C37 C39 K1 11.6(2) . . . . ?
C33 C32 C37 C38 -120.6(2) . . . . ?
C33 C32 C37 C39 118.9(2) . . . . ?
C33 C32 C37 C40 -0.4(3) . . . . ?
C33 C34 C35 C36 1.1(3) . . . . ?
C34 C35 C36 C30 -179.53(17) . . . . ?
C34 C35 C36 C31 0.6(3) . . . . ?
C36 C31 C32 C33 2.8(3) . . . . ?
C36 C31 C32 C37 -177.24(16) . . . . ?
C37 C32 C33 C34 178.99(18) . . . . ?
C38 C37 C39 K1 -109.10(15) . . . . ?
C40 C37 C39 K1 133.72(15) . . . . ?
C41 C34 C35 C36 -179.23(19) . . . . ?
C45 O3 C46 C47 -178.3(5) . . . . ?
C45 O3A C46A K1 135.7(12) . . . . ?
C45 O3A C46A C47A -175.2(11) . . . . ?
C48 O4 C47 K1 -122.9(4) . . . . ?
C48 O4 C47 C46 175.1(5) . . . . ?
C48 O4A C47A K1 141.0(15) . . . . ?
C48 O4A C47A C46A 171.5(10) . . . . ?
C47 O4 C48 K1 120.0(6) . . . . ?
C47A O4A C48 K1 -143.7(15) . . . . ?
