#------------------------------------------------------------------------------
#$Date: 2022-10-14 02:00:16 +0300 (Fri, 14 Oct 2022) $
#$Revision: 278573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/14/7711479.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_7711479
loop_
_publ_author_name
'Korona, Krzesimir'
'Kornowicz, Arkadiusz'
'Justyniak, Iwona'
'Terlecki, Michał'
'Blachowski, Artur'
'Lewinski, Janusz'
_publ_section_title
;
 Non-redox reactivity of V(II) and Fe(II) formamidinates towards CO2
 resulting in the formation of novel M(II) carbamates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02274E
_journal_year                    2022
_chemical_formula_sum            'C38 H46 N4 O2 V'
_chemical_formula_weight         641.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-09-29 deposited with the CCDC.	2022-10-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.573(5)
_cell_angle_beta                 92.537(5)
_cell_angle_gamma                107.338(5)
_cell_formula_units_Z            2
_cell_length_a                   9.479(5)
_cell_length_b                   12.620(5)
_cell_length_c                   15.960(5)
_cell_measurement_reflns_used    5711
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.2181
_cell_measurement_theta_min      2.2734
_cell_volume                     1707.0(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics
;
CrystalMaker (Palmer, D. C. (2014) CrystalMaker Software Ltd, Begbroke, Oxfordshire, England.)
ORTEP III (Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_publication_material
;
WinGX: Farrugia, L. J. (2012). J. Appl. Cryst. 45, 849-854.)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution
'SHELXT (Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13170
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.994
_diffrn_reflns_theta_min         2.278
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       plate
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         7355
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0334P)²+0.7929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0926
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6276
_reflns_number_total             7355
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02274e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7711479
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
C1 C 0.55362(17) 0.51610(13) 0.84560(10) 0.0165(3) Uani 1 1 d . . . . .
H1 H 0.576559 0.523710 0.790007 0.020 Uiso 1 1 calc R U . . .
C2 C 0.45039(17) 0.67368(13) 0.88058(10) 0.0159(3) Uani 1 1 d . . . . .
C3 C 0.40120(19) 0.75004(14) 0.94818(10) 0.0203(3) Uani 1 1 d . . . . .
H3 H 0.394381 0.738328 1.003982 0.024 Uiso 1 1 calc R U . . .
C4 C 0.36215(19) 0.84224(15) 0.93608(11) 0.0226(4) Uani 1 1 d . . . . .
H4 H 0.331883 0.893429 0.984147 0.027 Uiso 1 1 calc R U . . .
C5 C 0.36646(18) 0.86131(14) 0.85456(11) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.4101(2) 0.78284(15) 0.78644(11) 0.0232(4) Uani 1 1 d . . . . .
H6 H 0.412231 0.792673 0.729871 0.028 Uiso 1 1 calc R U . . .
C7 C 0.45080(19) 0.69052(14) 0.79773(10) 0.0209(3) Uani 1 1 d . . . . .
H7 H 0.479034 0.638554 0.749122 0.025 Uiso 1 1 calc R U . . .
C8 C 0.3208(2) 0.96048(16) 0.84134(13) 0.0298(4) Uani 1 1 d . . . . .
H8A H 0.357439 0.975227 0.788266 0.045 Uiso 1 1 calc R U . . .
H8B H 0.363916 1.032450 0.894000 0.045 Uiso 1 1 calc R U . . .
H8C H 0.211531 0.938115 0.833162 0.045 Uiso 1 1 calc R U . . .
C9 C 0.64178(17) 0.35325(13) 0.81929(9) 0.0150(3) Uani 1 1 d . . . . .
C10 C 0.59631(17) 0.23740(14) 0.82028(10) 0.0170(3) Uani 1 1 d . . . . .
H10 H 0.524158 0.216003 0.856651 0.020 Uiso 1 1 calc R U . . .
C11 C 0.65396(18) 0.15340(14) 0.76958(10) 0.0185(3) Uani 1 1 d . . . . .
H11 H 0.621562 0.075892 0.772325 0.022 Uiso 1 1 calc R U . . .
C12 C 0.75867(18) 0.18062(14) 0.71459(10) 0.0195(3) Uani 1 1 d . . . . .
C13 C 0.80436(19) 0.29530(15) 0.71354(11) 0.0230(4) Uani 1 1 d . . . . .
H13 H 0.875408 0.315684 0.676298 0.028 Uiso 1 1 calc R U . . .
C14 C 0.74936(18) 0.38168(14) 0.76539(10) 0.0201(3) Uani 1 1 d . . . . .
H14 H 0.784883 0.459873 0.764162 0.024 Uiso 1 1 calc R U . . .
C15 C 0.8174(2) 0.08773(15) 0.65687(12) 0.0283(4) Uani 1 1 d . . . . .
H15A H 0.746673 0.040528 0.601472 0.042 Uiso 1 1 calc R U . . .
H15B H 0.829305 0.035970 0.689263 0.042 Uiso 1 1 calc R U . . .
H15C H 0.914476 0.126408 0.642422 0.042 Uiso 1 1 calc R U . . .
C16 C 0.15417(19) 0.43508(15) 0.93837(12) 0.0263(4) Uani 1 1 d . . . . .
H16A H 0.147460 0.457700 0.884728 0.032 Uiso 1 1 calc R U . . .
H16B H 0.168833 0.505591 0.992315 0.032 Uiso 1 1 calc R U . . .
C17 C 0.0140(2) 0.33601(16) 0.93528(12) 0.0283(4) Uani 1 1 d . . . . .
H17A H -0.073668 0.337902 0.900420 0.034 Uiso 1 1 calc R U . . .
H17B H -0.007488 0.340240 0.996179 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0553(2) 0.22630(16) 0.88874(13) 0.0304(4) Uani 1 1 d . . . . .
H18A H -0.005723 0.157228 0.902780 0.036 Uiso 1 1 calc R U . . .
H18B H 0.042536 0.206656 0.823063 0.036 Uiso 1 1 calc R U . . .
C19 C 0.21805(19) 0.26371(14) 0.92770(12) 0.0241(4) Uani 1 1 d . . . . .
H19A H 0.228034 0.250397 0.985222 0.029 Uiso 1 1 calc R U . . .
H19B H 0.271439 0.218982 0.885895 0.029 Uiso 1 1 calc R U . . .
C20 C 0.06595(17) 0.51547(13) 0.66318(10) 0.0162(3) Uani 1 1 d . . . . .
H20 H 0.087311 0.518177 0.722693 0.019 Uiso 1 1 calc R U . . .
C21 C -0.04030(17) 0.66922(13) 0.71108(10) 0.0162(3) Uani 1 1 d . . . . .
C22 C -0.13952(19) 0.71967(14) 0.68454(10) 0.0201(3) Uani 1 1 d . . . . .
H22 H -0.173115 0.698551 0.622627 0.024 Uiso 1 1 calc R U . . .
C23 C -0.18973(19) 0.79979(14) 0.74671(11) 0.0210(3) Uani 1 1 d . . . . .
H23 H -0.256633 0.832562 0.726355 0.025 Uiso 1 1 calc R U . . .
C24 C -0.14447(18) 0.83344(13) 0.83834(10) 0.0190(3) Uani 1 1 d . . . . .
C25 C -0.04559(19) 0.78358(14) 0.86476(10) 0.0208(3) Uani 1 1 d . . . . .
H25 H -0.012754 0.804897 0.926791 0.025 Uiso 1 1 calc R U . . .
C26 C 0.00678(18) 0.70361(14) 0.80345(10) 0.0194(3) Uani 1 1 d . . . . .
H26 H 0.074841 0.671986 0.824096 0.023 Uiso 1 1 calc R U . . .
C27 C -0.2020(2) 0.91915(14) 0.90573(11) 0.0245(4) Uani 1 1 d . . . . .
H27A H -0.294042 0.875122 0.922025 0.037 Uiso 1 1 calc R U . . .
H27B H -0.222967 0.974350 0.879519 0.037 Uiso 1 1 calc R U . . .
H27C H -0.126374 0.963509 0.959307 0.037 Uiso 1 1 calc R U . . .
C28 C 0.14529(17) 0.34819(13) 0.60339(10) 0.0152(3) Uani 1 1 d . . . . .
C29 C 0.23215(18) 0.35844(14) 0.68069(10) 0.0194(3) Uani 1 1 d . . . . .
H29 H 0.262695 0.430771 0.730098 0.023 Uiso 1 1 calc R U . . .
C30 C 0.27414(19) 0.26385(15) 0.68588(11) 0.0221(4) Uani 1 1 d . . . . .
H30 H 0.332314 0.272594 0.739191 0.026 Uiso 1 1 calc R U . . .
C31 C 0.23276(19) 0.15612(14) 0.61447(11) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.15011(18) 0.14768(14) 0.53703(10) 0.0181(3) Uani 1 1 d . . . . .
H32 H 0.122974 0.076311 0.486876 0.022 Uiso 1 1 calc R U . . .
C33 C 0.10642(17) 0.24085(14) 0.53128(10) 0.0162(3) Uani 1 1 d . . . . .
H33 H 0.049136 0.231892 0.477590 0.019 Uiso 1 1 calc R U . . .
C34 C 0.2757(2) 0.05267(16) 0.62128(13) 0.0322(4) Uani 1 1 d . . . . .
H34A H 0.333277 0.075235 0.680409 0.048 Uiso 0.5 1 calc R U P . .
H34B H 0.185019 -0.014660 0.612847 0.048 Uiso 0.5 1 calc R U P . .
H34C H 0.336577 0.030370 0.574983 0.048 Uiso 0.5 1 calc R U P . .
H34D H 0.236638 -0.014605 0.565084 0.048 Uiso 0.5 1 calc R U P . .
H34E H 0.384897 0.075290 0.632646 0.048 Uiso 0.5 1 calc R U P . .
H34F H 0.233338 0.030260 0.670510 0.048 Uiso 0.5 1 calc R U P . .
C35 C 0.26784(19) 0.74252(14) 0.53052(12) 0.0234(4) Uani 1 1 d . . . . .
H35A H 0.257295 0.778225 0.593847 0.028 Uiso 1 1 calc R U . . .
H35B H 0.206243 0.766215 0.492819 0.028 Uiso 1 1 calc R U . . .
C36 C 0.4306(2) 0.78238(17) 0.51784(16) 0.0388(5) Uani 1 1 d . . . . .
H36A H 0.439840 0.794654 0.459803 0.047 Uiso 1 1 calc R U . . .
H36B H 0.488750 0.856861 0.566612 0.047 Uiso 1 1 calc R U . . .
C37 C 0.4839(2) 0.68114(18) 0.52024(15) 0.0384(5) Uani 1 1 d . . . . .
H37A H 0.565904 0.675763 0.484530 0.046 Uiso 1 1 calc R U . . .
H37B H 0.518492 0.690248 0.582369 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3460(2) 0.57489(16) 0.47948(13) 0.0296(4) Uani 1 1 d . . . . .
H38A H 0.339341 0.543703 0.413596 0.036 Uiso 1 1 calc R U . . .
H38B H 0.347282 0.511467 0.503080 0.036 Uiso 1 1 calc R U . . .
N1 N 0.49463(15) 0.58747(11) 0.90158(8) 0.0162(3) Uani 1 1 d . . . . .
N2 N 0.57833(15) 0.43355(11) 0.87254(8) 0.0165(3) Uani 1 1 d . . . . .
N3 N 0.00688(15) 0.58958(11) 0.64431(8) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.09320(15) 0.43743(11) 0.59357(8) 0.0164(3) Uani 1 1 d . . . . .
V1 V 0.500000 0.500000 1.000000 0.01338(9) Uani 1 2 d S . P . .
V2 V 0.000000 0.500000 0.500000 0.01392(9) Uani 1 2 d S . P . .
O1 O 0.27656(12) 0.38838(9) 0.94086(7) 0.0201(2) Uani 1 1 d . . . . .
O2 O 0.22179(13) 0.61556(10) 0.50410(8) 0.0235(3) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
O O 0.0106 0.0060 '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
N2 C1 N1 115.26(14) . . ?
N2 C1 H1 122.4 . . ?
N1 C1 H1 122.4 . . ?
C3 C2 N1 117.18(13) . . ?
C3 C2 C7 116.90(14) . . ?
N1 C2 C7 125.92(14) . . ?
C4 C3 C2 121.94(15) . . ?
C4 C3 H3 119.0 . . ?
C2 C3 H3 119.0 . . ?
C3 C4 C5 121.26(15) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 116.76(15) . . ?
C6 C5 C8 122.28(15) . . ?
C4 C5 C8 120.93(15) . . ?
C5 C6 C7 122.68(15) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C6 C7 C2 120.38(15) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 117.50(14) . . ?
C14 C9 N2 124.17(14) . . ?
C10 C9 N2 118.33(14) . . ?
C11 C10 C9 121.60(14) . . ?
C11 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
C10 C11 C12 121.08(15) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C13 C12 C11 117.54(14) . . ?
C13 C12 C15 121.43(15) . . ?
C11 C12 C15 121.02(15) . . ?
C12 C13 C14 122.15(15) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C9 120.11(15) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 105.70(14) . . ?
O1 C16 H16A 110.6 . . ?
C17 C16 H16A 110.6 . . ?
O1 C16 H16B 110.6 . . ?
C17 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 C17 C18 102.14(14) . . ?
C16 C17 H17A 111.3 . . ?
C18 C17 H17A 111.3 . . ?
C16 C17 H17B 111.3 . . ?
C18 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C19 C18 C17 102.45(14) . . ?
C19 C18 H18A 111.3 . . ?
C17 C18 H18A 111.3 . . ?
C19 C18 H18B 111.3 . . ?
C17 C18 H18B 111.3 . . ?
H18A C18 H18B 109.2 . . ?
O1 C19 C18 104.73(13) . . ?
O1 C19 H19A 110.8 . . ?
C18 C19 H19A 110.8 . . ?
O1 C19 H19B 110.8 . . ?
C18 C19 H19B 110.8 . . ?
H19A C19 H19B 108.9 . . ?
N4 C20 N3 115.51(14) . . ?
N4 C20 H20 122.2 . . ?
N3 C20 H20 122.2 . . ?
C22 C21 N3 118.23(14) . . ?
C22 C21 C26 117.22(14) . . ?
N3 C21 C26 124.55(14) . . ?
C23 C22 C21 121.40(15) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 C24 121.64(15) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C25 C24 C23 116.99(14) . . ?
C25 C24 C27 121.73(15) . . ?
C23 C24 C27 121.28(15) . . ?
C26 C25 C24 122.25(15) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C25 C26 C21 120.49(15) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C33 117.59(14) . . ?
C29 C28 N4 124.51(14) . . ?
C33 C28 N4 117.89(13) . . ?
C30 C29 C28 120.69(14) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 121.56(15) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C32 C31 C30 117.44(14) . . ?
C32 C31 C34 121.24(15) . . ?
C30 C31 C34 121.32(15) . . ?
C33 C32 C31 121.56(14) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 C28 121.12(14) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
H34D C34 H34E 109.5 . . ?
H34D C34 H34F 109.5 . . ?
H34E C34 H34F 109.5 . . ?
O2 C35 C36 106.01(14) . . ?
O2 C35 H35A 110.5 . . ?
C36 C35 H35A 110.5 . . ?
O2 C35 H35B 110.5 . . ?
C36 C35 H35B 110.5 . . ?
H35A C35 H35B 108.7 . . ?
C37 C36 C35 103.90(15) . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C36 102.71(16) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O2 C38 C37 105.75(15) . . ?
O2 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O2 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C1 N1 C2 122.73(13) . . ?
C1 N1 V1 91.65(10) . . ?
C2 N1 V1 145.51(10) . . ?
C1 N2 C9 120.54(13) . . ?
C1 N2 V1 91.81(9) . . ?
C9 N2 V1 147.54(10) . . ?
C20 N3 C21 121.09(13) . . ?
C20 N3 V2 90.43(9) . . ?
C21 N3 V2 147.47(10) . . ?
C20 N4 C28 121.36(13) . . ?
C20 N4 V2 92.36(10) . . ?
C28 N4 V2 145.59(10) . . ?
O1 V1 O1 180.0 2_667 . ?
O1 V1 N2 89.84(5) 2_667 . ?
O1 V1 N2 90.17(5) . . ?
O1 V1 N2 90.16(5) 2_667 2_667 ?
O1 V1 N2 89.83(5) . 2_667 ?
N2 V1 N2 180.00(6) . 2_667 ?
O1 V1 N1 87.70(5) 2_667 2_667 ?
O1 V1 N1 92.30(5) . 2_667 ?
N2 V1 N1 118.77(5) . 2_667 ?
N2 V1 N1 61.23(5) 2_667 2_667 ?
O1 V1 N1 92.30(5) 2_667 . ?
O1 V1 N1 87.70(5) . . ?
N2 V1 N1 61.23(5) . . ?
N2 V1 N1 118.77(5) 2_667 . ?
N1 V1 N1 180.00(7) 2_667 . ?
O2 V2 O2 180.0 . 2_566 ?
O2 V2 N4 91.17(5) . 2_566 ?
O2 V2 N4 88.83(5) 2_566 2_566 ?
O2 V2 N4 88.83(5) . . ?
O2 V2 N4 91.17(5) 2_566 . ?
N4 V2 N4 180.00(4) 2_566 . ?
O2 V2 N3 88.70(5) . 2_566 ?
O2 V2 N3 91.30(5) 2_566 2_566 ?
N4 V2 N3 61.64(5) 2_566 2_566 ?
N4 V2 N3 118.36(5) . 2_566 ?
O2 V2 N3 91.30(5) . . ?
O2 V2 N3 88.70(5) 2_566 . ?
N4 V2 N3 118.36(5) 2_566 . ?
N4 V2 N3 61.64(5) . . ?
N3 V2 N3 180.0 2_566 . ?
C19 O1 C16 109.89(13) . . ?
C19 O1 V1 124.65(10) . . ?
C16 O1 V1 122.26(10) . . ?
C35 O2 C38 110.15(13) . . ?
C35 O2 V2 125.86(10) . . ?
C38 O2 V2 123.99(10) . . ?
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
C1 N2 1.322(2) . ?
C1 N1 1.324(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.400(2) . ?
C2 N1 1.4013(19) . ?
C2 C7 1.405(2) . ?
C3 C4 1.386(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.390(2) . ?
C5 C8 1.510(2) . ?
C6 C7 1.391(2) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.402(2) . ?
C9 C10 1.401(2) . ?
C9 N2 1.4039(19) . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(2) . ?
C12 C15 1.510(2) . ?
C13 C14 1.395(2) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 O1 1.454(2) . ?
C16 C17 1.515(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.511(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 O1 1.444(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N4 1.3232(19) . ?
C20 N3 1.325(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(2) . ?
C21 N3 1.4048(19) . ?
C21 C26 1.407(2) . ?
C22 C23 1.387(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(2) . ?
C24 C27 1.512(2) . ?
C25 C26 1.391(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.401(2) . ?
C28 C33 1.403(2) . ?
C28 N4 1.4049(19) . ?
C29 C30 1.391(2) . ?
C29 H29 0.9500 . ?
C30 C31 1.399(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(2) . ?
C31 C34 1.512(2) . ?
C32 C33 1.385(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34D 0.9800 . ?
C34 H34E 0.9800 . ?
C34 H34F 0.9800 . ?
C35 O2 1.439(2) . ?
C35 C36 1.518(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.517(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.501(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O2 1.441(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
N1 V1 2.1953(13) . ?
N2 V1 2.1933(14) . ?
N3 V2 2.2070(14) . ?
N4 V2 2.1643(13) . ?
V1 O1 2.1352(14) 2_667 ?
V1 O1 2.1352(14) . ?
V2 O2 2.1566(14) . ?
V2 O2 2.1566(14) 2_566 ?
