#------------------------------------------------------------------------------
#$Date: 2021-09-29 04:28:54 +0300 (Wed, 29 Sep 2021) $
#$Revision: 269357 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/36/7243624.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_7243624
loop_
_publ_author_name
'Kikukawa, Yuji'
'Kawabata, Hiroko'
'Hayashi, Yoshihito'
_publ_section_title
;
 Synthesis of cyanooxovanadate and cyanosilylation of ketones
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              31688
_journal_page_last               31692
_journal_paper_doi               10.1039/D1RA05879G
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C57 H120 N15 O6 V3'
_chemical_formula_weight         1264.49
_chemical_properties_physical    Moisture-sensitive,Photo-sensitive
_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
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-03 deposited with the CCDC.	2021-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.1970(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.2400(2)
_cell_length_b                   34.3199(8)
_cell_length_c                   12.7556(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      72.5587
_cell_measurement_theta_min      2.5749
_cell_volume                     3601.62(15)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service vV6.2.0'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material
"'WinGX publication routines (Farrugia, 1999)"
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker D8 goniometer'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27915
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.692
_diffrn_reflns_theta_min         2.575
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.616
_exptl_absorpt_correction_T_max  0.757
_exptl_absorpt_correction_T_min  0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.764
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.077
_refine_diff_density_max         1.044
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         7057
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0711
_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)+(0.0939P)²+3.7164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1832
_refine_ls_wR_factor_ref         0.1940
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5796
_reflns_number_total             7057
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1ra05879g3.cif
_cod_data_source_block           VO2CN3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7243624
_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   0.532
_shelx_estimated_absorpt_t_max   0.899
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
V11 V 0.04804(7) 0.32425(2) 0.96105(4) 0.04073(19) Uani 1 1 d . . . . .
O11 O -0.0225(4) 0.31304(8) 0.84394(19) 0.0671(8) Uani 1 1 d . . . . .
O12 O 0.2361(3) 0.31133(11) 0.9764(2) 0.0803(9) Uani 1 1 d . . . . .
C11 C 0.034(2) 0.3877(5) 0.9230(13) 0.048(4) Uani 0.307(5) 1 d . . P . .
N11 N 0.040(2) 0.4191(4) 0.9014(12) 0.070(4) Uani 0.307(5) 1 d . . P . .
C15 C 0.1101(11) 0.3816(2) 0.9334(6) 0.0539(18) Uani 0.693(5) 1 d . . P . .
N15 N 0.1493(12) 0.4133(2) 0.9194(6) 0.089(2) Uani 0.693(5) 1 d . . P . .
C12 C -0.0891(4) 0.35162(9) 1.0785(3) 0.0482(8) Uani 1 1 d . . . . .
N12 N -0.1605(5) 0.36677(10) 1.1401(4) 0.0893(14) Uani 1 1 d . . . . .
C13 C -0.0412(4) 0.27569(9) 1.0427(2) 0.0437(7) Uani 1 1 d . . . . .
N13 N -0.0840(4) 0.24860(9) 1.0866(3) 0.0624(8) Uani 1 1 d . . . . .
V21 V 0.56269(15) 0.49318(4) 0.53672(11) 0.0333(3) Uani 0.5 1 d . . P . .
C21 C 0.6057(13) 0.5535(4) 0.5636(9) 0.043(2) Uani 0.5 1 d . . P . .
C26 C 0.4532(13) 0.4440(3) 0.4626(9) 0.046(2) Uani 0.5 1 d . . P . .
N21 N 0.6188(5) 0.58462(10) 0.5771(3) 0.0733(10) Uani 1 1 d . . . . .
C22 C 0.420(2) 0.5202(4) 0.4070(14) 0.044(3) Uani 0.364(15) 1 d . U P . .
N22 N 0.354(2) 0.5337(4) 0.3373(13) 0.069(5) Uani 0.364(15) 1 d . U P . .
C25 C 0.380(6) 0.5211(17) 0.448(5) 0.055(9) Uani 0.136(15) 1 d . U P . .
N25 N 0.288(4) 0.5401(7) 0.397(4) 0.058(9) Uani 0.136(15) 1 d . U P . .
O21 O 0.5179(11) 0.48351(19) 0.6557(5) 0.0744(19) Uani 0.5 1 d . . P . .
O22 O 0.7466(6) 0.48111(17) 0.5161(6) 0.0762(18) Uani 0.5 1 d . . P . .
N101 N 0.4680(3) 0.30503(7) 0.2516(2) 0.0399(6) Uani 1 1 d . . . . .
C101 C 0.2870(4) 0.29766(12) 0.2518(3) 0.0589(9) Uani 1 1 d . . . . .
H10A H 0.267729 0.269226 0.247211 0.071 Uiso 1 1 calc R U . . .
H10B H 0.233866 0.309753 0.188367 0.071 Uiso 1 1 calc R U . . .
C102 C 0.2071(5) 0.31322(12) 0.3477(4) 0.0654(11) Uani 1 1 d . . . . .
H10C H 0.090627 0.307313 0.341926 0.098 Uiso 1 1 calc R U . . .
H10D H 0.256571 0.300903 0.411049 0.098 Uiso 1 1 calc R U . . .
H10E H 0.222651 0.341499 0.352107 0.098 Uiso 1 1 calc R U . . .
C103 C 0.5049(4) 0.34820(9) 0.2594(3) 0.0489(8) Uani 1 1 d . . . . .
H10F H 0.482097 0.357131 0.330932 0.059 Uiso 1 1 calc R U . . .
H10G H 0.622511 0.351994 0.250738 0.059 Uiso 1 1 calc R U . . .
C104 C 0.4116(6) 0.37369(11) 0.1810(3) 0.0655(11) Uani 1 1 d . . . . .
H10H H 0.443680 0.400931 0.192270 0.098 Uiso 1 1 calc R U . . .
H10I H 0.435631 0.365777 0.109716 0.098 Uiso 1 1 calc R U . . .
H10J H 0.294862 0.370927 0.190113 0.098 Uiso 1 1 calc R U . . .
C105 C 0.5277(4) 0.29012(9) 0.1474(3) 0.0472(8) Uani 1 1 d . . . . .
H10K H 0.471904 0.304942 0.089404 0.057 Uiso 1 1 calc R U . . .
H10L H 0.645534 0.295576 0.145726 0.057 Uiso 1 1 calc R U . . .
C106 C 0.5001(6) 0.24689(10) 0.1277(3) 0.0615(10) Uani 1 1 d . . . . .
H10M H 0.541547 0.239766 0.059802 0.092 Uiso 1 1 calc R U . . .
H10N H 0.557456 0.231824 0.183576 0.092 Uiso 1 1 calc R U . . .
H10O H 0.383509 0.241206 0.127152 0.092 Uiso 1 1 calc R U . . .
C107 C 0.5520(5) 0.28408(10) 0.3427(3) 0.0554(9) Uani 1 1 d . . . . .
H10P H 0.517134 0.256472 0.340711 0.066 Uiso 1 1 calc R U . . .
H10Q H 0.515612 0.295559 0.408606 0.066 Uiso 1 1 calc R U . . .
C108 C 0.7356(6) 0.28542(15) 0.3454(4) 0.0764(13) Uani 1 1 d . . . . .
H10R H 0.780219 0.271121 0.407003 0.115 Uiso 1 1 calc R U . . .
H10S H 0.773590 0.273422 0.281528 0.115 Uiso 1 1 calc R U . . .
H10T H 0.772065 0.312587 0.349559 0.115 Uiso 1 1 calc R U . . .
N201 N 0.5410(4) 0.35772(8) 0.7417(2) 0.0486(7) Uani 1 1 d . . . . .
C201 C 0.3420(15) 0.3643(4) 0.7487(12) 0.106(5) Uani 0.436(5) 1 d . . P A 2
H20A H 0.314062 0.391154 0.769233 0.127 Uiso 0.436(5) 1 calc R U P A 2
H20B H 0.292503 0.345252 0.795824 0.127 Uiso 0.436(5) 1 calc R U P A 2
C202 C 0.2937(14) 0.3548(3) 0.6165(10) 0.049(2) Uani 0.436(5) 1 d . . P A 2
H20C H 0.175951 0.357179 0.602364 0.073 Uiso 0.436(5) 1 calc R U P A 2
H20D H 0.349546 0.373605 0.573250 0.073 Uiso 0.436(5) 1 calc R U P A 2
H20E H 0.328291 0.328352 0.599465 0.073 Uiso 0.436(5) 1 calc R U P A 2
C251 C 0.4139(8) 0.37808(19) 0.6858(5) 0.0537(17) Uani 0.564(5) 1 d . . P A 3
H25A H 0.455209 0.388718 0.620245 0.064 Uiso 0.564(5) 1 calc R U P A 3
H25B H 0.379473 0.400290 0.728802 0.064 Uiso 0.564(5) 1 calc R U P A 3
C252 C 0.2494(14) 0.3490(4) 0.6552(12) 0.086(4) Uani 0.564(5) 1 d . . P A 3
H25C H 0.165069 0.364320 0.616736 0.129 Uiso 0.564(5) 1 calc R U P A 3
H25D H 0.282319 0.327286 0.611314 0.129 Uiso 0.564(5) 1 calc R U P A 3
H25E H 0.206582 0.338859 0.719872 0.129 Uiso 0.564(5) 1 calc R U P A 3
C203 C 0.595(2) 0.3727(5) 0.8569(11) 0.110(5) Uani 0.436(5) 1 d . . P A 2
H20F H 0.712058 0.366815 0.872127 0.132 Uiso 0.436(5) 1 calc R U P A 2
H20G H 0.532323 0.358837 0.909216 0.132 Uiso 0.436(5) 1 calc R U P A 2
C204 C 0.565(4) 0.4206(5) 0.8662(17) 0.183(14) Uani 0.436(5) 1 d . . P A 2
H20H H 0.598350 0.429439 0.937198 0.275 Uiso 0.436(5) 1 calc R U P A 2
H20I H 0.628237 0.434266 0.814986 0.275 Uiso 0.436(5) 1 calc R U P A 2
H20J H 0.448826 0.426303 0.852008 0.275 Uiso 0.436(5) 1 calc R U P A 2
C253 C 0.6623(10) 0.3821(2) 0.8032(7) 0.0615(19) Uani 0.564(5) 1 d . . P A 3
H25F H 0.711255 0.400945 0.755439 0.074 Uiso 0.564(5) 1 calc R U P A 3
H25G H 0.750303 0.365112 0.833050 0.074 Uiso 0.564(5) 1 calc R U P A 3
C254 C 0.5871(13) 0.4043(3) 0.8923(7) 0.076(3) Uani 0.564(5) 1 d . . P A 3
H25H H 0.671231 0.419860 0.930170 0.114 Uiso 0.564(5) 1 calc R U P A 3
H25I H 0.501409 0.421644 0.863060 0.114 Uiso 0.564(5) 1 calc R U P A 3
H25J H 0.540462 0.385806 0.940680 0.114 Uiso 0.564(5) 1 calc R U P A 3
C205 C 0.5889(13) 0.3848(3) 0.6618(8) 0.069(3) Uani 0.436(5) 1 d . . P A 2
H20K H 0.546883 0.411000 0.677934 0.083 Uiso 0.436(5) 1 calc R U P A 2
H20L H 0.538033 0.376660 0.593066 0.083 Uiso 0.436(5) 1 calc R U P A 2
C206 C 0.7726(11) 0.3872(3) 0.6532(10) 0.080(3) Uani 0.436(5) 1 d . . P A 2
H20M H 0.797187 0.405891 0.598122 0.120 Uiso 0.436(5) 1 calc R U P A 2
H20N H 0.823673 0.395869 0.720409 0.120 Uiso 0.436(5) 1 calc R U P A 2
H20O H 0.814816 0.361504 0.635481 0.120 Uiso 0.436(5) 1 calc R U P A 2
C255 C 0.6541(9) 0.33515(19) 0.6599(5) 0.0563(17) Uani 0.564(5) 1 d . . P A 3
H25K H 0.747722 0.323251 0.700053 0.068 Uiso 0.564(5) 1 calc R U P A 3
H25L H 0.589895 0.313781 0.625926 0.068 Uiso 0.564(5) 1 calc R U P A 3
C256 C 0.7172(10) 0.3609(2) 0.5758(6) 0.069(2) Uani 0.564(5) 1 d . . P A 3
H25M H 0.783691 0.345378 0.530015 0.104 Uiso 0.564(5) 1 calc R U P A 3
H25N H 0.625546 0.372275 0.534258 0.104 Uiso 0.564(5) 1 calc R U P A 3
H25O H 0.783597 0.381758 0.608491 0.104 Uiso 0.564(5) 1 calc R U P A 3
C207 C 0.5777(14) 0.3181(3) 0.7325(10) 0.077(3) Uani 0.436(5) 1 d . . P A 2
H20P H 0.682129 0.314133 0.699084 0.093 Uiso 0.436(5) 1 calc R U P A 2
H20Q H 0.490511 0.303960 0.691654 0.093 Uiso 0.436(5) 1 calc R U P A 2
C208 C 0.5920(11) 0.3016(3) 0.8786(7) 0.046(2) Uani 0.436(5) 1 d . . P A 2
H20R H 0.617717 0.273733 0.882492 0.068 Uiso 0.436(5) 1 calc R U P A 2
H20S H 0.677687 0.316415 0.917149 0.068 Uiso 0.436(5) 1 calc R U P A 2
H20T H 0.487772 0.306333 0.909786 0.068 Uiso 0.436(5) 1 calc R U P A 2
C257 C 0.4792(9) 0.3252(2) 0.8073(6) 0.063(2) Uani 0.564(5) 1 d . . P A 3
H25P H 0.466800 0.336582 0.877685 0.076 Uiso 0.564(5) 1 calc R U P A 3
H25Q H 0.367751 0.319720 0.778007 0.076 Uiso 0.564(5) 1 calc R U P A 3
C258 C 0.543(2) 0.2924(3) 0.8238(10) 0.115(5) Uani 0.564(5) 1 d . . P A 3
H25R H 0.475875 0.277154 0.869604 0.173 Uiso 0.564(5) 1 calc R U P A 3
H25S H 0.551664 0.278758 0.756868 0.173 Uiso 0.564(5) 1 calc R U P A 3
H25T H 0.651877 0.295818 0.857719 0.173 Uiso 0.564(5) 1 calc R U P A 3
N301 N 0.9310(3) 0.47550(7) 0.2437(2) 0.0391(6) Uani 1 1 d . . . . .
C351 C 1.0228(9) 0.4588(2) 0.1511(6) 0.0502(16) Uani 0.693(5) 1 d . . P B 5
H35A H 1.001713 0.430448 0.146957 0.060 Uiso 0.693(5) 1 calc R U P B 5
H35B H 0.976340 0.470633 0.085318 0.060 Uiso 0.693(5) 1 calc R U P B 5
C352 C 1.2068(9) 0.4652(2) 0.1562(8) 0.067(2) Uani 0.693(5) 1 d . . P B 5
H35C H 1.252570 0.453544 0.094211 0.101 Uiso 0.693(5) 1 calc R U P B 5
H35D H 1.230080 0.493169 0.157924 0.101 Uiso 0.693(5) 1 calc R U P B 5
H35E H 1.255530 0.452862 0.219750 0.101 Uiso 0.693(5) 1 calc R U P B 5
C301 C 1.058(2) 0.4526(4) 0.1948(11) 0.043(3) Uani 0.307(5) 1 d . . P B 4
H30A H 1.005821 0.431385 0.152222 0.051 Uiso 0.307(5) 1 calc R U P B 4
H30B H 1.129484 0.440449 0.250490 0.051 Uiso 0.307(5) 1 calc R U P B 4
C302 C 1.158(2) 0.4773(5) 0.1260(12) 0.052(3) Uani 0.307(5) 1 d . . P B 4
H30C H 1.240837 0.461157 0.094972 0.077 Uiso 0.307(5) 1 calc R U P B 4
H30D H 1.087681 0.488983 0.070039 0.077 Uiso 0.307(5) 1 calc R U P B 4
H30E H 1.211277 0.498043 0.168254 0.077 Uiso 0.307(5) 1 calc R U P B 4
C353 C 0.9659(7) 0.51923(14) 0.2455(6) 0.0597(17) Uani 0.693(5) 1 d . . P B 5
H35F H 1.083344 0.523408 0.262485 0.072 Uiso 0.693(5) 1 calc R U P B 5
H35G H 0.939568 0.530163 0.174806 0.072 Uiso 0.693(5) 1 calc R U P B 5
C354 C 0.8688(9) 0.54091(19) 0.3253(7) 0.070(2) Uani 0.693(5) 1 d . . P B 5
H35H H 0.895387 0.568729 0.323476 0.105 Uiso 0.693(5) 1 calc R U P B 5
H35I H 0.752347 0.537360 0.308048 0.105 Uiso 0.693(5) 1 calc R U P B 5
H35J H 0.896143 0.530604 0.395739 0.105 Uiso 0.693(5) 1 calc R U P B 5
C303 C 1.0047(14) 0.5080(4) 0.3122(10) 0.045(3) Uani 0.307(5) 1 d . . P B 4
H30F H 1.055840 0.527020 0.265898 0.053 Uiso 0.307(5) 1 calc R U P B 4
H30G H 1.092569 0.496621 0.358713 0.053 Uiso 0.307(5) 1 calc R U P B 4
C304 C 0.8892(15) 0.5305(4) 0.3814(12) 0.048(3) Uani 0.307(5) 1 d . . P B 4
H30H H 0.950424 0.550509 0.421571 0.072 Uiso 0.307(5) 1 calc R U P B 4
H30I H 0.803337 0.542876 0.336782 0.072 Uiso 0.307(5) 1 calc R U P B 4
H30J H 0.840205 0.512362 0.429950 0.072 Uiso 0.307(5) 1 calc R U P B 4
C305 C 0.8279(13) 0.4472(3) 0.3106(8) 0.046(3) Uani 0.307(5) 1 d . . P B 4
H30K H 0.740609 0.433964 0.267612 0.055 Uiso 0.307(5) 1 calc R U P B 4
H30L H 0.781294 0.460521 0.370850 0.055 Uiso 0.307(5) 1 calc R U P B 4
C306 C 0.9942(16) 0.4139(3) 0.3519(11) 0.035(3) Uani 0.307(5) 1 d . . P B 4
H30M H 0.952416 0.393262 0.396254 0.053 Uiso 0.307(5) 1 calc R U P B 4
H30N H 1.039393 0.402172 0.289757 0.053 Uiso 0.307(5) 1 calc R U P B 4
H30O H 1.079557 0.428388 0.391673 0.053 Uiso 0.307(5) 1 calc R U P B 4
C355 C 0.9990(7) 0.45757(15) 0.3455(5) 0.0601(16) Uani 0.693(5) 1 d . . P B 5
H35K H 1.118191 0.455559 0.340710 0.072 Uiso 0.693(5) 1 calc R U P B 5
H35L H 0.979734 0.476354 0.402353 0.072 Uiso 0.693(5) 1 calc R U P B 5
C356 C 0.9429(17) 0.4208(4) 0.3781(13) 0.174(8) Uani 0.693(5) 1 d . . P B 5
H35M H 0.999246 0.413601 0.445054 0.261 Uiso 0.693(5) 1 calc R U P B 5
H35N H 0.825630 0.422056 0.386996 0.261 Uiso 0.693(5) 1 calc R U P B 5
H35O H 0.964954 0.401130 0.324968 0.261 Uiso 0.693(5) 1 calc R U P B 5
C357 C 0.7563(6) 0.46640(14) 0.2257(5) 0.0522(14) Uani 0.693(5) 1 d . . P B 5
H35P H 0.700347 0.473533 0.289632 0.063 Uiso 0.693(5) 1 calc R U P B 5
H35Q H 0.744780 0.437888 0.216210 0.063 Uiso 0.693(5) 1 calc R U P B 5
C358 C 0.6701(7) 0.48624(18) 0.1331(5) 0.0599(15) Uani 0.693(5) 1 d . . P B 5
H35R H 0.555700 0.478263 0.128227 0.090 Uiso 0.693(5) 1 calc R U P B 5
H35S H 0.676928 0.514553 0.142236 0.090 Uiso 0.693(5) 1 calc R U P B 5
H35T H 0.721492 0.478802 0.068597 0.090 Uiso 0.693(5) 1 calc R U P B 5
C307 C 0.7996(13) 0.4937(3) 0.1690(8) 0.043(3) Uani 0.307(5) 1 d . . P B 4
H30P H 0.709227 0.502694 0.210937 0.051 Uiso 0.307(5) 1 calc R U P B 4
H30Q H 0.846176 0.517006 0.135971 0.051 Uiso 0.307(5) 1 calc R U P B 4
C308 C 0.7306(18) 0.4670(4) 0.0826(11) 0.064(4) Uani 0.307(5) 1 d . . P B 4
H30R H 0.648184 0.481038 0.039075 0.096 Uiso 0.307(5) 1 calc R U P B 4
H30S H 0.818244 0.458519 0.038983 0.096 Uiso 0.307(5) 1 calc R U P B 4
H30T H 0.680983 0.444175 0.114120 0.096 Uiso 0.307(5) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.0687 2.1097 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O12 V11 O11 109.87(17) . . ?
O12 V11 C15 92.1(3) . . ?
O11 V11 C15 98.5(2) . . ?
O12 V11 C13 94.67(15) . . ?
O11 V11 C13 98.64(14) . . ?
C15 V11 C13 158.1(2) . . ?
O12 V11 C12 125.17(16) . . ?
O11 V11 C12 124.95(16) . . ?
C15 V11 C12 81.2(2) . . ?
C13 V11 C12 77.88(12) . . ?
O12 V11 C11 109.4(5) . . ?
O11 V11 C11 91.1(4) . . ?
C15 V11 C11 17.3(4) . . ?
C13 V11 C11 149.2(5) . . ?
C12 V11 C11 72.6(5) . . ?
C15 C11 N11 107(3) . . ?
C15 C11 N15 62.3(19) . . ?
N11 C11 N15 44.8(10) . . ?
C15 C11 V11 67.3(19) . . ?
N11 C11 V11 173.8(16) . . ?
N15 C11 V11 129.7(11) . . ?
N15 N11 C11 78.0(14) . . ?
N15 N11 C15 52.1(10) . . ?
C11 N11 C15 26.0(9) . . ?
C11 C15 N15 87(2) . . ?
C11 C15 N11 47(2) . . ?
N15 C15 N11 39.8(6) . . ?
C11 C15 V11 95(2) . . ?
N15 C15 V11 177.9(9) . . ?
N11 C15 V11 142.2(8) . . ?
N11 N15 C15 88.1(12) . . ?
N11 N15 C11 57.2(11) . . ?
C15 N15 C11 31.0(6) . . ?
N12 C12 V11 178.7(3) . . ?
N13 C13 V11 177.3(3) . . ?
C25 V21 C22 46(5) 3_666 3_666 ?
C25 V21 V21 149(5) 3_666 3_666 ?
C22 V21 V21 143.3(12) 3_666 3_666 ?
C25 V21 O22 41(4) 3_666 . ?
C22 V21 O22 83.4(13) 3_666 . ?
V21 V21 O22 129.0(3) 3_666 . ?
C25 V21 O21 77(5) 3_666 . ?
C22 V21 O21 30.6(13) 3_666 . ?
V21 V21 O21 119.1(3) 3_666 . ?
O22 V21 O21 111.5(4) . . ?
C25 V21 N25 11(5) 3_666 3_666 ?
C22 V21 N25 38.0(18) 3_666 3_666 ?
V21 V21 N25 159.7(10) 3_666 3_666 ?
O22 V21 N25 46.0(15) . 3_666 ?
O21 V21 N25 68.0(16) . 3_666 ?
C25 V21 N22 40(5) 3_666 3_666 ?
C22 V21 N22 11.3(11) 3_666 3_666 ?
V21 V21 N22 154.5(5) 3_666 3_666 ?
O22 V21 N22 73.9(7) . 3_666 ?
O21 V21 N22 38.2(7) . 3_666 ?
N25 V21 N22 30.1(12) 3_666 3_666 ?
C25 V21 C25 159(3) 3_666 . ?
C22 V21 C25 142.1(14) 3_666 . ?
V21 V21 C25 9.9(18) 3_666 . ?
O22 V21 C25 133.9(18) . . ?
O21 V21 C25 114.5(18) . . ?
N25 V21 C25 169.3(16) 3_666 . ?
N22 V21 C25 152.3(16) 3_666 . ?
C25 V21 C26 80(4) 3_666 . ?
C22 V21 C26 89.7(10) 3_666 . ?
V21 V21 C26 72.2(3) 3_666 . ?
O22 V21 C26 96.0(4) . . ?
O21 V21 C26 98.2(4) . . ?
N25 V21 C26 88.2(8) 3_666 . ?
N22 V21 C26 96.5(4) 3_666 . ?
C25 V21 C26 81.1(14) . . ?
C25 V21 C21 122(4) 3_666 . ?
C22 V21 C21 111.6(11) 3_666 . ?
V21 V21 C21 84.0(3) 3_666 . ?
O22 V21 C21 97.3(4) . . ?
O21 V21 C21 95.4(4) . . ?
N25 V21 C21 115.3(8) 3_666 . ?
N22 V21 C21 106.3(5) 3_666 . ?
C25 V21 C21 75.3(14) . . ?
C26 V21 C21 156.0(3) . . ?
C25 V21 C26 138(3) 3_666 3_666 ?
C22 V21 C26 122.6(11) 3_666 3_666 ?
V21 V21 C26 68.6(3) 3_666 3_666 ?
O22 V21 C26 108.4(4) . 3_666 ?
O21 V21 C26 100.6(4) . 3_666 ?
N25 V21 C26 130.8(8) 3_666 3_666 ?
N22 V21 C26 119.2(5) 3_666 3_666 ?
C25 V21 C26 59.8(14) . 3_666 ?
C26 V21 C26 140.8(2) . 3_666 ?
C21 V21 C26 15.5(2) . 3_666 ?
C25 V21 C22 147(5) 3_666 . ?
C22 V21 C22 156.9(7) 3_666 . ?
V21 V21 C22 13.6(5) 3_666 . ?
O22 V21 C22 117.3(6) . . ?
O21 V21 C22 131.1(6) . . ?
N25 V21 C22 157.8(15) 3_666 . ?
N22 V21 C22 168.0(6) 3_666 . ?
C25 V21 C22 16.8(16) . . ?
C26 V21 C22 78.5(5) . . ?
C21 V21 C22 77.7(5) . . ?
C26 V21 C22 63.2(5) 3_666 . ?
C26 C21 N21 91(2) 3_666 . ?
C26 C21 V21 86(2) 3_666 . ?
N21 C21 V21 176.1(9) . . ?
C26 C21 V21 50(2) 3_666 3_666 ?
N21 C21 V21 141.2(7) . 3_666 ?
V21 C21 V21 35.83(19) . 3_666 ?
C21 C26 N21 61(2) 3_666 3_666 ?
C21 C26 V21 118(2) 3_666 . ?
N21 C26 V21 176.1(9) 3_666 . ?
C21 C26 V21 79(2) 3_666 3_666 ?
N21 C26 V21 139.9(7) 3_666 3_666 ?
V21 C26 V21 39.2(2) . 3_666 ?
C21 N21 C26 27.8(5) . 3_666 ?
C25 C22 V21 53(6) . 3_666 ?
C25 C22 O21 175(7) . 3_666 ?
V21 C22 O21 122.9(19) 3_666 3_666 ?
C25 C22 N22 113(7) . . ?
V21 C22 N22 160(2) 3_666 . ?
O21 C22 N22 69.8(14) 3_666 . ?
C25 C22 N25 65(7) . . ?
V21 C22 N25 118(2) 3_666 . ?
O21 C22 N25 118(2) 3_666 . ?
N22 C22 N25 48.0(16) . . ?
C25 C22 O22 22(5) . 3_666 ?
V21 C22 O22 67.1(13) 3_666 3_666 ?
O21 C22 O22 157.5(14) 3_666 3_666 ?
N22 C22 O22 95.6(14) . 3_666 ?
N25 C22 O22 51.3(18) . 3_666 ?
C25 C22 V21 71(6) . . ?
V21 C22 V21 23.1(7) 3_666 . ?
O21 C22 V21 106.3(12) 3_666 . ?
N22 C22 V21 176.1(17) . . ?
N25 C22 V21 136(2) . . ?
O22 C22 V21 88.3(8) 3_666 . ?
N25 N22 C22 75(2) . . ?
N25 N22 O21 125(2) . 3_666 ?
C22 N22 O21 49.8(11) . 3_666 ?
N25 N22 C25 52(3) . . ?
C22 N22 C25 23(2) . . ?
O21 N22 C25 73(3) 3_666 . ?
N25 N22 V21 69.7(16) . 3_666 ?
C22 N22 V21 8.6(9) . 3_666 ?
O21 N22 V21 56.0(6) 3_666 3_666 ?
C25 N22 V21 18(3) . 3_666 ?
C22 C25 V21 80(8) . 3_666 ?
C22 C25 O22 147(8) . 3_666 ?
V21 C25 O22 116(6) 3_666 3_666 ?
C22 C25 N25 86(7) . . ?
V21 C25 N25 162(8) 3_666 . ?
O22 C25 N25 71(4) 3_666 . ?
C22 C25 N22 44(5) . . ?
V21 C25 N22 122(7) 3_666 . ?
O22 C25 N22 108(4) 3_666 . ?
N25 C25 N22 42(3) . . ?
C22 C25 O21 3(4) . 3_666 ?
V21 C25 O21 78(6) 3_666 3_666 ?
O22 C25 O21 147(4) 3_666 3_666 ?
N25 C25 O21 87(4) . 3_666 ?
N22 C25 O21 45.7(18) . 3_666 ?
C22 C25 V21 92(7) . . ?
V21 C25 V21 21(3) 3_666 . ?
O22 C25 V21 113(4) 3_666 . ?
N25 C25 V21 173(3) . . ?
N22 C25 V21 136(4) . . ?
O21 C25 V21 91(3) 3_666 . ?
N22 N25 C25 86(4) . . ?
N22 N25 C22 57(2) . . ?
C25 N25 C22 29(3) . . ?
N22 N25 O22 131(3) . 3_666 ?
C25 N25 O22 54(3) . 3_666 ?
C22 N25 O22 81.4(15) . 3_666 ?
N22 N25 V21 80(2) . 3_666 ?
C25 N25 V21 7(3) . 3_666 ?
C22 N25 V21 24.2(9) . 3_666 ?
O22 N25 V21 57.6(9) 3_666 3_666 ?
C22 O21 N22 60.3(13) 3_666 3_666 ?
C22 O21 C25 2(3) 3_666 3_666 ?
N22 O21 C25 61(2) 3_666 3_666 ?
C22 O21 V21 26.4(9) 3_666 . ?
N22 O21 V21 85.8(10) 3_666 . ?
C25 O21 V21 25(2) 3_666 . ?
C25 O22 N25 54(3) 3_666 3_666 ?
C25 O22 V21 23(3) 3_666 . ?
N25 O22 V21 76.5(15) 3_666 . ?
C25 O22 C22 11(3) 3_666 3_666 ?
N25 O22 C22 47.3(17) 3_666 3_666 ?
V21 O22 C22 29.5(5) . 3_666 ?
C107 N101 C101 109.3(3) . . ?
C107 N101 C103 109.6(3) . . ?
C101 N101 C103 111.0(3) . . ?
C107 N101 C105 110.8(2) . . ?
C101 N101 C105 108.1(3) . . ?
C103 N101 C105 108.1(2) . . ?
N101 C101 C102 114.5(3) . . ?
N101 C101 H10A 108.6 . . ?
C102 C101 H10A 108.6 . . ?
N101 C101 H10B 108.6 . . ?
C102 C101 H10B 108.6 . . ?
H10A C101 H10B 107.6 . . ?
C101 C102 H10C 109.5 . . ?
C101 C102 H10D 109.5 . . ?
H10C C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10C C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C104 C103 N101 115.5(3) . . ?
C104 C103 H10F 108.4 . . ?
N101 C103 H10F 108.4 . . ?
C104 C103 H10G 108.4 . . ?
N101 C103 H10G 108.4 . . ?
H10F C103 H10G 107.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C103 C104 H10J 109.5 . . ?
H10H C104 H10J 109.5 . . ?
H10I C104 H10J 109.5 . . ?
C106 C105 N101 114.7(3) . . ?
C106 C105 H10K 108.6 . . ?
N101 C105 H10K 108.6 . . ?
C106 C105 H10L 108.6 . . ?
N101 C105 H10L 108.6 . . ?
H10K C105 H10L 107.6 . . ?
C105 C106 H10M 109.5 . . ?
C105 C106 H10N 109.5 . . ?
H10M C106 H10N 109.5 . . ?
C105 C106 H10O 109.5 . . ?
H10M C106 H10O 109.5 . . ?
H10N C106 H10O 109.5 . . ?
N101 C107 C108 114.9(3) . . ?
N101 C107 H10P 108.5 . . ?
C108 C107 H10P 108.5 . . ?
N101 C107 H10Q 108.5 . . ?
C108 C107 H10Q 108.5 . . ?
H10P C107 H10Q 107.5 . . ?
C107 C108 H10R 109.5 . . ?
C107 C108 H10S 109.5 . . ?
H10R C108 H10S 109.5 . . ?
C107 C108 H10T 109.5 . . ?
H10R C108 H10T 109.5 . . ?
H10S C108 H10T 109.5 . . ?
C207 N201 C205 119.7(7) . . ?
C251 N201 C253 116.3(4) . . ?
C251 N201 C257 112.5(5) . . ?
C253 N201 C257 111.2(5) . . ?
C207 N201 C203 109.8(8) . . ?
C205 N201 C203 111.6(8) . . ?
C251 N201 C255 110.1(4) . . ?
C253 N201 C255 102.3(5) . . ?
C257 N201 C255 103.1(4) . . ?
C207 N201 C201 110.7(7) . . ?
C205 N201 C201 105.0(6) . . ?
C203 N201 C201 97.7(9) . . ?
N201 C201 C202 95.5(7) . . ?
N201 C201 H20A 112.6 . . ?
C202 C201 H20A 112.6 . . ?
N201 C201 H20B 112.6 . . ?
C202 C201 H20B 112.6 . . ?
H20A C201 H20B 110.1 . . ?
C201 C202 H20C 109.5 . . ?
C201 C202 H20D 109.5 . . ?
H20C C202 H20D 109.5 . . ?
C201 C202 H20E 109.5 . . ?
H20C C202 H20E 109.5 . . ?
H20D C202 H20E 109.5 . . ?
N201 C251 C252 112.4(7) . . ?
N201 C251 H25A 109.1 . . ?
C252 C251 H25A 109.1 . . ?
N201 C251 H25B 109.1 . . ?
C252 C251 H25B 109.1 . . ?
H25A C251 H25B 107.8 . . ?
C251 C252 H25C 109.5 . . ?
C251 C252 H25D 109.5 . . ?
H25C C252 H25D 109.5 . . ?
C251 C252 H25E 109.5 . . ?
H25C C252 H25E 109.5 . . ?
H25D C252 H25E 109.5 . . ?
N201 C203 C204 110.2(11) . . ?
N201 C203 H20F 109.6 . . ?
C204 C203 H20F 109.6 . . ?
N201 C203 H20G 109.6 . . ?
C204 C203 H20G 109.6 . . ?
H20F C203 H20G 108.1 . . ?
C203 C204 H20H 109.5 . . ?
C203 C204 H20I 109.5 . . ?
H20H C204 H20I 109.5 . . ?
C203 C204 H20J 109.5 . . ?
H20H C204 H20J 109.5 . . ?
H20I C204 H20J 109.5 . . ?
N201 C253 C254 112.6(7) . . ?
N201 C253 H25F 109.1 . . ?
C254 C253 H25F 109.1 . . ?
N201 C253 H25G 109.1 . . ?
C254 C253 H25G 109.1 . . ?
H25F C253 H25G 107.8 . . ?
C253 C254 H25H 109.5 . . ?
C253 C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C253 C254 H25J 109.5 . . ?
H25H C254 H25J 109.5 . . ?
H25I C254 H25J 109.5 . . ?
N201 C205 C206 113.3(8) . . ?
N201 C205 H20K 108.9 . . ?
C206 C205 H20K 108.9 . . ?
N201 C205 H20L 108.9 . . ?
C206 C205 H20L 108.9 . . ?
H20K C205 H20L 107.7 . . ?
C205 C206 H20M 109.5 . . ?
C205 C206 H20N 109.5 . . ?
H20M C206 H20N 109.5 . . ?
C205 C206 H20O 109.5 . . ?
H20M C206 H20O 109.5 . . ?
H20N C206 H20O 109.5 . . ?
C256 C255 N201 114.2(5) . . ?
C256 C255 H25K 108.7 . . ?
N201 C255 H25K 108.7 . . ?
C256 C255 H25L 108.7 . . ?
N201 C255 H25L 108.7 . . ?
H25K C255 H25L 107.6 . . ?
C255 C256 H25M 109.5 . . ?
C255 C256 H25N 109.5 . . ?
H25M C256 H25N 109.5 . . ?
C255 C256 H25O 109.5 . . ?
H25M C256 H25O 109.5 . . ?
H25N C256 H25O 109.5 . . ?
N201 C207 C208 101.7(7) . . ?
N201 C207 H20P 111.4 . . ?
C208 C207 H20P 111.4 . . ?
N201 C207 H20Q 111.4 . . ?
C208 C207 H20Q 111.4 . . ?
H20P C207 H20Q 109.3 . . ?
C207 C208 H20R 109.5 . . ?
C207 C208 H20S 109.5 . . ?
H20R C208 H20S 109.5 . . ?
C207 C208 H20T 109.5 . . ?
H20R C208 H20T 109.5 . . ?
H20S C208 H20T 109.5 . . ?
C258 C257 N201 127.4(7) . . ?
C258 C257 H25P 105.5 . . ?
N201 C257 H25P 105.5 . . ?
C258 C257 H25Q 105.5 . . ?
N201 C257 H25Q 105.5 . . ?
H25P C257 H25Q 106.0 . . ?
C257 C258 H25R 109.5 . . ?
C257 C258 H25S 109.5 . . ?
H25R C258 H25S 109.5 . . ?
C257 C258 H25T 109.5 . . ?
H25R C258 H25T 109.5 . . ?
H25S C258 H25T 109.5 . . ?
C357 N301 C355 111.0(4) . . ?
C301 N301 C303 111.4(8) . . ?
C357 N301 C353 113.0(3) . . ?
C355 N301 C353 109.0(4) . . ?
C301 N301 C307 116.5(7) . . ?
C303 N301 C307 107.6(7) . . ?
C357 N301 C351 108.5(4) . . ?
C355 N301 C351 109.3(4) . . ?
C353 N301 C351 106.0(4) . . ?
C301 N301 C305 108.4(7) . . ?
C303 N301 C305 110.6(7) . . ?
C307 N301 C305 101.9(6) . . ?
C352 C351 N301 116.2(6) . . ?
C352 C351 H35A 108.2 . . ?
N301 C351 H35A 108.2 . . ?
C352 C351 H35B 108.2 . . ?
N301 C351 H35B 108.2 . . ?
H35A C351 H35B 107.4 . . ?
C351 C352 H35C 109.5 . . ?
C351 C352 H35D 109.5 . . ?
H35C C352 H35D 109.5 . . ?
C351 C352 H35E 109.5 . . ?
H35C C352 H35E 109.5 . . ?
H35D C352 H35E 109.5 . . ?
N301 C301 C302 111.8(12) . . ?
N301 C301 H30A 109.3 . . ?
C302 C301 H30A 109.3 . . ?
N301 C301 H30B 109.3 . . ?
C302 C301 H30B 109.3 . . ?
H30A C301 H30B 107.9 . . ?
C301 C302 H30C 109.5 . . ?
C301 C302 H30D 109.5 . . ?
H30C C302 H30D 109.5 . . ?
C301 C302 H30E 109.5 . . ?
H30C C302 H30E 109.5 . . ?
H30D C302 H30E 109.5 . . ?
C354 C353 N301 112.6(5) . . ?
C354 C353 H35F 109.1 . . ?
N301 C353 H35F 109.1 . . ?
C354 C353 H35G 109.1 . . ?
N301 C353 H35G 109.1 . . ?
H35F C353 H35G 107.8 . . ?
C353 C354 H35H 109.5 . . ?
C353 C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C353 C354 H35J 109.5 . . ?
H35H C354 H35J 109.5 . . ?
H35I C354 H35J 109.5 . . ?
N301 C303 C304 117.1(8) . . ?
N301 C303 H30F 108.0 . . ?
C304 C303 H30F 108.0 . . ?
N301 C303 H30G 108.0 . . ?
C304 C303 H30G 108.0 . . ?
H30F C303 H30G 107.3 . . ?
C303 C304 H30H 109.5 . . ?
C303 C304 H30I 109.5 . . ?
H30H C304 H30I 109.5 . . ?
C303 C304 H30J 109.5 . . ?
H30H C304 H30J 109.5 . . ?
H30I C304 H30J 109.5 . . ?
N301 C305 C306 97.1(7) . . ?
N301 C305 H30K 112.3 . . ?
C306 C305 H30K 112.3 . . ?
N301 C305 H30L 112.3 . . ?
C306 C305 H30L 112.3 . . ?
H30K C305 H30L 109.9 . . ?
C305 C306 H30M 109.5 . . ?
C305 C306 H30N 109.5 . . ?
H30M C306 H30N 109.5 . . ?
C305 C306 H30O 109.5 . . ?
H30M C306 H30O 109.5 . . ?
H30N C306 H30O 109.5 . . ?
C356 C355 N301 120.2(7) . . ?
C356 C355 H35K 107.3 . . ?
N301 C355 H35K 107.3 . . ?
C356 C355 H35L 107.3 . . ?
N301 C355 H35L 107.3 . . ?
H35K C355 H35L 106.9 . . ?
C355 C356 H35M 109.5 . . ?
C355 C356 H35N 109.5 . . ?
H35M C356 H35N 109.5 . . ?
C355 C356 H35O 109.5 . . ?
H35M C356 H35O 109.5 . . ?
H35N C356 H35O 109.5 . . ?
N301 C357 C358 116.1(4) . . ?
N301 C357 H35P 108.3 . . ?
C358 C357 H35P 108.3 . . ?
N301 C357 H35Q 108.3 . . ?
C358 C357 H35Q 108.3 . . ?
H35P C357 H35Q 107.4 . . ?
C357 C358 H35R 109.5 . . ?
C357 C358 H35S 109.5 . . ?
H35R C358 H35S 109.5 . . ?
C357 C358 H35T 109.5 . . ?
H35R C358 H35T 109.5 . . ?
H35S C358 H35T 109.5 . . ?
C308 C307 N301 115.2(9) . . ?
C308 C307 H30P 108.5 . . ?
N301 C307 H30P 108.5 . . ?
C308 C307 H30Q 108.5 . . ?
N301 C307 H30Q 108.5 . . ?
H30P C307 H30Q 107.5 . . ?
C307 C308 H30R 109.5 . . ?
C307 C308 H30S 109.5 . . ?
H30R C308 H30S 109.5 . . ?
C307 C308 H30T 109.5 . . ?
H30R C308 H30T 109.5 . . ?
H30S C308 H30T 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
V11 O12 1.613(3) . ?
V11 O11 1.619(2) . ?
V11 C15 2.069(7) . ?
V11 C13 2.119(3) . ?
V11 C12 2.143(3) . ?
V11 C11 2.233(17) . ?
C11 C15 0.668(13) . ?
C11 N11 1.11(2) . ?
C11 N15 1.30(2) . ?
N11 N15 0.935(14) . ?
N11 C15 1.458(15) . ?
C15 N15 1.151(10) . ?
C12 N12 1.133(5) . ?
C13 N13 1.150(4) . ?
V21 C25 0.70(6) 3_666 ?
V21 C22 0.857(16) 3_666 ?
V21 V21 1.434(3) 3_666 ?
V21 O22 1.607(5) . ?
V21 O21 1.616(7) . ?
V21 N25 1.85(2) 3_666 ?
V21 N22 1.944(11) 3_666 ?
V21 C25 2.07(6) . ?
V21 C26 2.112(12) . ?
V21 C21 2.126(12) . ?
V21 C26 2.160(12) 3_666 ?
V21 C22 2.182(16) . ?
C21 C26 0.579(9) 3_666 ?
C21 N21 1.085(12) . ?
C26 N21 1.241(13) 3_666 ?
C22 C25 0.63(6) . ?
C22 O21 0.981(19) 3_666 ?
C22 N22 1.115(19) . ?
C22 N25 1.29(4) . ?
C22 O22 1.73(2) 3_666 ?
N22 N25 0.99(4) . ?
N22 O21 1.205(18) 3_666 ?
N22 C25 1.48(6) . ?
C25 O22 1.17(6) 3_666 ?
C25 N25 1.17(6) . ?
C25 O21 1.61(7) 3_666 ?
N25 O22 1.37(4) 3_666 ?
N101 C107 1.502(4) . ?
N101 C101 1.513(4) . ?
N101 C103 1.515(4) . ?
N101 C105 1.531(4) . ?
C101 C102 1.518(5) . ?
C101 H10A 0.9900 . ?
C101 H10B 0.9900 . ?
C102 H10C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C103 C104 1.507(5) . ?
C103 H10F 0.9900 . ?
C103 H10G 0.9900 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C105 C106 1.520(5) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 H10M 0.9800 . ?
C106 H10N 0.9800 . ?
C106 H10O 0.9800 . ?
C107 C108 1.512(6) . ?
C107 H10P 0.9900 . ?
C107 H10Q 0.9900 . ?
C108 H10R 0.9800 . ?
C108 H10S 0.9800 . ?
C108 H10T 0.9800 . ?
N201 C207 1.401(10) . ?
N201 C251 1.418(7) . ?
N201 C205 1.450(9) . ?
N201 C253 1.492(8) . ?
N201 C257 1.502(7) . ?
N201 C203 1.597(15) . ?
N201 C255 1.633(7) . ?
N201 C201 1.663(12) . ?
C201 C202 1.74(2) . ?
C201 H20A 0.9900 . ?
C201 H20B 0.9900 . ?
C202 H20C 0.9800 . ?
C202 H20D 0.9800 . ?
C202 H20E 0.9800 . ?
C251 C252 1.710(14) . ?
C251 H25A 0.9900 . ?
C251 H25B 0.9900 . ?
C252 H25C 0.9800 . ?
C252 H25D 0.9800 . ?
C252 H25E 0.9800 . ?
C203 C204 1.67(2) . ?
C203 H20F 0.9900 . ?
C203 H20G 0.9900 . ?
C204 H20H 0.9800 . ?
C204 H20I 0.9800 . ?
C204 H20J 0.9800 . ?
C253 C254 1.528(12) . ?
C253 H25F 0.9900 . ?
C253 H25G 0.9900 . ?
C254 H25H 0.9800 . ?
C254 H25I 0.9800 . ?
C254 H25J 0.9800 . ?
C205 C206 1.526(13) . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
C206 H20M 0.9800 . ?
C206 H20N 0.9800 . ?
C206 H20O 0.9800 . ?
C255 C256 1.504(9) . ?
C255 H25K 0.9900 . ?
C255 H25L 0.9900 . ?
C256 H25M 0.9800 . ?
C256 H25N 0.9800 . ?
C256 H25O 0.9800 . ?
C207 C208 1.945(15) . ?
C207 H20P 0.9900 . ?
C207 H20Q 0.9900 . ?
C208 H20R 0.9800 . ?
C208 H20S 0.9800 . ?
C208 H20T 0.9800 . ?
C257 C258 1.253(11) . ?
C257 H25P 0.9900 . ?
C257 H25Q 0.9900 . ?
C258 H25R 0.9800 . ?
C258 H25S 0.9800 . ?
C258 H25T 0.9800 . ?
N301 C301 1.474(16) . ?
N301 C357 1.478(5) . ?
N301 C355 1.515(6) . ?
N301 C303 1.523(10) . ?
N301 C353 1.528(5) . ?
N301 C307 1.535(10) . ?
N301 C351 1.547(9) . ?
N301 C305 1.573(10) . ?
C351 C352 1.529(10) . ?
C351 H35A 0.9900 . ?
C351 H35B 0.9900 . ?
C352 H35C 0.9800 . ?
C352 H35D 0.9800 . ?
C352 H35E 0.9800 . ?
C301 C302 1.50(2) . ?
C301 H30A 0.9900 . ?
C301 H30B 0.9900 . ?
C302 H30C 0.9800 . ?
C302 H30D 0.9800 . ?
C302 H30E 0.9800 . ?
C353 C354 1.523(10) . ?
C353 H35F 0.9900 . ?
C353 H35G 0.9900 . ?
C354 H35H 0.9800 . ?
C354 H35I 0.9800 . ?
C354 H35J 0.9800 . ?
C303 C304 1.541(16) . ?
C303 H30F 0.9900 . ?
C303 H30G 0.9900 . ?
C304 H30H 0.9800 . ?
C304 H30I 0.9800 . ?
C304 H30J 0.9800 . ?
C305 C306 1.840(16) . ?
C305 H30K 0.9900 . ?
C305 H30L 0.9900 . ?
C306 H30M 0.9800 . ?
C306 H30N 0.9800 . ?
C306 H30O 0.9800 . ?
C355 C356 1.416(13) . ?
C355 H35K 0.9900 . ?
C355 H35L 0.9900 . ?
C356 H35M 0.9800 . ?
C356 H35N 0.9800 . ?
C356 H35O 0.9800 . ?
C357 C358 1.506(7) . ?
C357 H35P 0.9900 . ?
C357 H35Q 0.9900 . ?
C358 H35R 0.9800 . ?
C358 H35S 0.9800 . ?
C358 H35T 0.9800 . ?
C307 C308 1.520(16) . ?
C307 H30P 0.9900 . ?
C307 H30Q 0.9900 . ?
C308 H30R 0.9800 . ?
C308 H30S 0.9800 . ?
C308 H30T 0.9800 . ?
