#------------------------------------------------------------------------------
#$Date: 2021-06-05 21:00:10 +0300 (Sat, 05 Jun 2021) $
#$Revision: 265929 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/11/1561103.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_1561103
loop_
_publ_author_name
'Gimeno, Ignacio'
'Urtizberea, Ainhoa'
'Román-Roche, Juan'
'Zueco, David'
'Camón, Agustín'
'Alonso, Pablo J.'
'Roubeau, Olivier'
'Luis, Fernando'
_publ_section_title
;
 Broad-band spectroscopy of a vanadyl porphyrin: a model electronuclear
 spin qudit
;
_journal_issue                   15
_journal_name_full               'Chemical Science'
_journal_page_first              5621
_journal_page_last               5630
_journal_paper_doi               10.1039/D1SC00564B
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C56 H44 N4 O9 V'
_chemical_formula_sum            'C56 H44 N4 O9 V'
_chemical_formula_weight         967.89
_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-2014
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.508(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3937(6)
_cell_length_b                   10.8559(6)
_cell_length_c                   22.317(2)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.21
_cell_measurement_theta_min      4.05
_cell_volume                     2271.6(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41r (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.3990
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16887
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         3.324
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.880
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.359
_refine_diff_density_min         -1.111
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         3997
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1210
_refine_ls_R_factor_gt           0.0895
_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)+(0.0941P)²+6.7889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2496
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2786
_reflns_number_total             3997
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc00564b2.cif
_cod_data_source_block           ORZ178-VOTCPPEt-150K
_cod_depositor_comments
'Adding full bibliography for 1561101--1561103.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561103
_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   0.787
_shelx_estimated_absorpt_t_max   0.948
_oxdiff_exptl_absorpt_empirical_full_min 0.659
_oxdiff_exptl_absorpt_empirical_full_max 1.269
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2014-3
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 0.4562(2) 0.01958(18) 0.49005(12) 0.0729(7) Uani 0.5 1 d . . P . .
O1 O 0.3084(10) 0.0798(8) 0.4718(5) 0.095(3) Uani 0.5 1 d . . P . .
O2 O 0.7766(5) 0.1227(4) 0.0804(2) 0.0772(13) Uani 1 1 d . . . . .
O3 O 0.6608(8) 0.3082(7) 0.0948(3) 0.0611(17) Uani 0.684(10) 1 d D U P A 1
O3B O 0.6144(19) 0.2568(17) 0.0884(7) 0.067(3) Uani 0.316(10) 1 d D U P A 2
O4 O 0.9819(3) 0.7443(3) 0.67422(16) 0.0506(9) Uani 1 1 d . . . . .
O5 O 0.7777(5) 0.8341(4) 0.6401(3) 0.0489(15) Uani 0.820(9) 1 d D U P B 1
O5B O 0.755(2) 0.8051(18) 0.6726(12) 0.046(3) Uani 0.180(9) 1 d D U P B 2
N1 N 0.6000(4) 0.1451(3) 0.46370(19) 0.0405(9) Uani 1 1 d . . . . .
N2 N 0.4920(4) -0.0861(3) 0.41946(18) 0.0405(10) Uani 1 1 d . . . . .
C1 C 0.6072(5) 0.0721(4) 0.3580(2) 0.0423(11) Uani 1 1 d . . . . .
C2 C 0.6375(5) 0.1578(4) 0.4052(2) 0.0434(12) Uani 1 1 d . . . . .
C3 C 0.7123(5) 0.2718(4) 0.3980(3) 0.0470(12) Uani 1 1 d . . . . .
H3A H 0.7502 0.3016 0.3622 0.056 Uiso 1 1 calc R U . . .
C4 C 0.7183(5) 0.3286(4) 0.4521(2) 0.0484(13) Uani 1 1 d . . . . .
H4A H 0.7610 0.4063 0.4612 0.058 Uiso 1 1 calc R U . . .
C5 C 0.6490(5) 0.2513(4) 0.4933(2) 0.0418(12) Uani 1 1 d . . . . .
C6 C 0.6345(5) 0.2774(4) 0.5535(2) 0.0428(12) Uani 1 1 d . . . . .
C7 C 0.5697(5) 0.1993(4) 0.5943(2) 0.0429(12) Uani 1 1 d . . . . .
C8 C 0.5594(5) 0.2246(4) 0.6567(2) 0.0497(13) Uani 1 1 d . . . . .
H8A H 0.5932 0.2967 0.6771 0.060 Uiso 1 1 calc R U . . .
C9 C 0.4934(5) 0.1286(4) 0.6818(2) 0.0467(12) Uani 1 1 d . . . . .
H9A H 0.4727 0.1196 0.7227 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5392(5) -0.0422(4) 0.3664(2) 0.0440(12) Uani 1 1 d . . . . .
C11 C 0.6414(5) 0.1069(4) 0.2968(2) 0.0444(12) Uani 1 1 d . . . . .
C12 C 0.7433(5) 0.0429(4) 0.2651(3) 0.0520(14) Uani 1 1 d . . . . .
H12A H 0.7967 -0.0214 0.2846 0.062 Uiso 1 1 calc R U . . .
C13 C 0.5682(5) 0.2029(4) 0.2673(2) 0.0464(12) Uani 1 1 d . . . . .
H13A H 0.5006 0.2491 0.2879 0.056 Uiso 1 1 calc R U . . .
C14 C 0.7671(5) 0.0716(5) 0.2067(3) 0.0522(14) Uani 1 1 d . . . . .
H14A H 0.8361 0.0263 0.1863 0.063 Uiso 1 1 calc R U . . .
C15 C 0.5924(5) 0.2322(4) 0.2083(3) 0.0481(12) Uani 1 1 d . . . . .
H15A H 0.5410 0.2981 0.1891 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6913(5) 0.1664(4) 0.1765(2) 0.0489(13) Uani 1 1 d . . . . .
C17 C 0.7111(6) 0.1901(6) 0.1122(3) 0.0607(15) Uani 1 1 d . . . . .
C18 C 0.6699(10) 0.3395(10) 0.0321(4) 0.075(2) Uani 0.684(10) 1 d D U P A 1
H18A H 0.7527 0.2975 0.0158 0.090 Uiso 0.684(10) 1 calc R U P A 1
H18B H 0.6829 0.4295 0.0278 0.090 Uiso 0.684(10) 1 calc R U P A 1
C19 C 0.5358(15) 0.3000(16) -0.0018(6) 0.105(4) Uani 0.684(10) 1 d D U P A 1
H19A H 0.5396 0.3235 -0.0441 0.157 Uiso 0.684(10) 1 calc R U P A 1
H19B H 0.4540 0.3402 0.0152 0.157 Uiso 0.684(10) 1 calc R U P A 1
H19C H 0.5256 0.2104 0.0012 0.157 Uiso 0.684(10) 1 calc R U P A 1
C18B C 0.597(3) 0.2520(19) 0.0228(8) 0.078(3) Uani 0.316(10) 1 d D U P A 2
H18C H 0.5357 0.1823 0.0090 0.094 Uiso 0.316(10) 1 calc R U P A 2
H18D H 0.6906 0.2450 0.0047 0.094 Uiso 0.316(10) 1 calc R U P A 2
C19B C 0.526(3) 0.375(2) 0.0080(13) 0.094(6) Uani 0.316(10) 1 d D U P A 2
H19D H 0.5066 0.3818 -0.0355 0.142 Uiso 0.316(10) 1 calc R U P A 2
H19E H 0.5902 0.4422 0.0218 0.142 Uiso 0.316(10) 1 calc R U P A 2
H19F H 0.4369 0.3810 0.0281 0.142 Uiso 0.316(10) 1 calc R U P A 2
C21 C 0.6918(5) 0.3972(4) 0.5779(2) 0.0412(11) Uani 1 1 d . . . . .
C22 C 0.8295(5) 0.4059(4) 0.6037(3) 0.0604(16) Uani 1 1 d . . . . .
H22A H 0.8884 0.3347 0.6052 0.072 Uiso 1 1 calc R U . . .
C23 C 0.6089(5) 0.5023(4) 0.5771(3) 0.0548(14) Uani 1 1 d . . . . .
H23A H 0.5134 0.4991 0.5605 0.066 Uiso 1 1 calc R U . . .
C24 C 0.8832(5) 0.5145(4) 0.6270(3) 0.0566(15) Uani 1 1 d . . . . .
H24A H 0.9780 0.5175 0.6444 0.068 Uiso 1 1 calc R U . . .
C25 C 0.6634(5) 0.6119(4) 0.6000(3) 0.0522(14) Uani 1 1 d . . . . .
H25A H 0.6052 0.6836 0.5982 0.063 Uiso 1 1 calc R U . . .
C26 C 0.8003(4) 0.6190(4) 0.6253(2) 0.0366(10) Uani 1 1 d . . . . .
C27 C 0.8645(5) 0.7355(4) 0.6511(2) 0.0402(11) Uani 1 1 d . . . . .
C28 C 0.8336(8) 0.9552(6) 0.6583(3) 0.0447(15) Uani 0.820(9) 1 d D U P B 1
H28A H 0.7793 1.0197 0.6354 0.054 Uiso 0.820(9) 1 calc R U P B 1
H28B H 0.9345 0.9612 0.6482 0.054 Uiso 0.820(9) 1 calc R U P B 1
C29 C 0.8242(7) 0.9786(6) 0.7244(3) 0.0524(16) Uani 0.820(9) 1 d D U P B 1
H29A H 0.8423 1.0659 0.7329 0.079 Uiso 0.820(9) 1 calc R U P B 1
H29B H 0.8955 0.9283 0.7470 0.079 Uiso 0.820(9) 1 calc R U P B 1
H29C H 0.7287 0.9567 0.7362 0.079 Uiso 0.820(9) 1 calc R U P B 1
C28B C 0.801(3) 0.922(2) 0.7003(14) 0.049(3) Uani 0.180(9) 1 d D U P B 2
H28C H 0.8785 0.9064 0.7315 0.059 Uiso 0.180(9) 1 calc R U P B 2
H28D H 0.7203 0.9600 0.7200 0.059 Uiso 0.180(9) 1 calc R U P B 2
C29B C 0.853(4) 1.009(3) 0.6544(15) 0.055(6) Uani 0.180(9) 1 d D U P B 2
H29D H 0.8797 1.0879 0.6737 0.083 Uiso 0.180(9) 1 calc R U P B 2
H29E H 0.7774 1.0234 0.6230 0.083 Uiso 0.180(9) 1 calc R U P B 2
H29F H 0.9366 0.9740 0.6364 0.083 Uiso 0.180(9) 1 calc R U P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
O O 0.0106 0.0060 '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
V1 V1 O1 168.6(6) 3_656 . ?
V1 V1 N2 86.1(3) 3_656 . ?
O1 V1 N2 103.0(4) . . ?
V1 V1 N1 82.6(3) 3_656 . ?
O1 V1 N1 103.9(4) . . ?
N2 V1 N1 90.58(19) . . ?
V1 V1 N1 69.8(3) 3_656 3_656 ?
O1 V1 N1 103.4(4) . 3_656 ?
N2 V1 N1 87.65(17) . 3_656 ?
N1 V1 N1 152.35(11) . 3_656 ?
V1 V1 N2 66.4(3) 3_656 3_656 ?
O1 V1 N2 104.3(4) . 3_656 ?
N2 V1 N2 152.52(11) . 3_656 ?
N1 V1 N2 86.05(17) . 3_656 ?
N1 V1 N2 82.97(17) 3_656 3_656 ?
C17 O3 C18 116.1(7) . . ?
C17 O3B C18B 115.8(15) . . ?
C27 O5 C28 117.1(4) . . ?
C27 O5B C28B 114(2) . . ?
C2 N1 C5 105.7(4) . . ?
C2 N1 V1 123.6(3) . . ?
C5 N1 V1 128.6(4) . . ?
C2 N1 V1 128.5(3) . 3_656 ?
C5 N1 V1 123.1(3) . 3_656 ?
V1 N1 V1 27.65(11) . 3_656 ?
C10 N2 C7 105.6(4) . 3_656 ?
C10 N2 V1 124.0(3) . . ?
C7 N2 V1 126.7(3) 3_656 . ?
C10 N2 V1 128.3(3) . 3_656 ?
C7 N2 V1 124.6(3) 3_656 3_656 ?
V1 N2 V1 27.48(11) . 3_656 ?
C10 C1 C2 123.3(5) . . ?
C10 C1 C11 118.3(4) . . ?
C2 C1 C11 118.3(4) . . ?
N1 C2 C1 125.8(4) . . ?
N1 C2 C3 110.3(4) . . ?
C1 C2 C3 124.0(5) . . ?
C4 C3 C2 106.7(5) . . ?
C4 C3 H3A 126.7 . . ?
C2 C3 H3A 126.7 . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 H4A 126.0 . . ?
C5 C4 H4A 126.0 . . ?
C6 C5 N1 125.4(4) . . ?
C6 C5 C4 125.3(4) . . ?
N1 C5 C4 109.4(4) . . ?
C5 C6 C7 125.1(4) . . ?
C5 C6 C21 118.4(4) . . ?
C7 C6 C21 116.5(5) . . ?
N2 C7 C6 125.6(5) 3_656 . ?
N2 C7 C8 109.6(4) 3_656 . ?
C6 C7 C8 124.9(4) . . ?
C9 C8 C7 108.4(4) . . ?
C9 C8 H8A 125.8 . . ?
C7 C8 H8A 125.8 . . ?
C8 C9 C10 105.9(5) . 3_656 ?
C8 C9 H9A 127.1 . . ?
C10 C9 H9A 127.1 3_656 . ?
N2 C10 C1 126.2(4) . . ?
N2 C10 C9 110.6(4) . 3_656 ?
C1 C10 C9 123.2(5) . 3_656 ?
C13 C11 C12 117.6(5) . . ?
C13 C11 C1 120.1(4) . . ?
C12 C11 C1 122.2(4) . . ?
C14 C12 C11 121.4(5) . . ?
C14 C12 H12A 119.3 . . ?
C11 C12 H12A 119.3 . . ?
C15 C13 C11 121.1(5) . . ?
C15 C13 H13A 119.5 . . ?
C11 C13 H13A 119.5 . . ?
C12 C14 C16 121.0(5) . . ?
C12 C14 H14A 119.5 . . ?
C16 C14 H14A 119.5 . . ?
C13 C15 C16 121.1(5) . . ?
C13 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C14 C16 C15 117.8(5) . . ?
C14 C16 C17 120.2(5) . . ?
C15 C16 C17 121.9(5) . . ?
O2 C17 O3B 118.8(9) . . ?
O2 C17 O3 124.1(6) . . ?
O2 C17 C16 124.1(6) . . ?
O3B C17 C16 112.3(9) . . ?
O3 C17 C16 111.3(5) . . ?
O3 C18 C19 108.9(9) . . ?
O3 C18 H18A 109.9 . . ?
C19 C18 H18A 109.9 . . ?
O3 C18 H18B 109.9 . . ?
C19 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O3B C18B C19B 101.9(18) . . ?
O3B C18B H18C 111.4 . . ?
C19B C18B H18C 111.4 . . ?
O3B C18B H18D 111.4 . . ?
C19B C18B H18D 111.4 . . ?
H18C C18B H18D 109.3 . . ?
C18B C19B H19D 109.5 . . ?
C18B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C23 C21 C22 117.5(4) . . ?
C23 C21 C6 121.5(4) . . ?
C22 C21 C6 121.0(4) . . ?
C24 C22 C21 121.8(4) . . ?
C24 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C21 C23 C25 120.7(4) . . ?
C21 C23 H23A 119.6 . . ?
C25 C23 H23A 119.6 . . ?
C22 C24 C26 120.3(4) . . ?
C22 C24 H24A 119.9 . . ?
C26 C24 H24A 119.9 . . ?
C26 C25 C23 121.1(4) . . ?
C26 C25 H25A 119.4 . . ?
C23 C25 H25A 119.4 . . ?
C25 C26 C24 118.6(4) . . ?
C25 C26 C27 123.3(4) . . ?
C24 C26 C27 118.1(4) . . ?
O4 C27 O5 123.0(4) . . ?
O4 C27 O5B 119.6(9) . . ?
O4 C27 C26 125.0(4) . . ?
O5 C27 C26 111.8(4) . . ?
O5B C27 C26 107.6(9) . . ?
O5 C28 C29 112.4(7) . . ?
O5 C28 H28A 109.1 . . ?
C29 C28 H28A 109.1 . . ?
O5 C28 H28B 109.1 . . ?
C29 C28 H28B 109.1 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O5B C28B C29B 111(3) . . ?
O5B C28B H28C 109.4 . . ?
C29B C28B H28C 109.4 . . ?
O5B C28B H28D 109.4 . . ?
C29B C28B H28D 109.4 . . ?
H28C C28B H28D 108.0 . . ?
C28B C29B H29D 109.5 . . ?
C28B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C28B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 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 V1 1.004(4) 3_656 ?
V1 O1 1.566(9) . ?
V1 N2 1.994(4) . ?
V1 N1 2.031(4) . ?
V1 N1 2.146(4) 3_656 ?
V1 N2 2.172(5) 3_656 ?
O2 C17 1.212(7) . ?
O3 C17 1.412(10) . ?
O3 C18 1.450(9) . ?
O3B C17 1.254(18) . ?
O3B C18B 1.464(15) . ?
O4 C27 1.192(5) . ?
O5 C27 1.360(6) . ?
O5 C28 1.464(7) . ?
O5B C27 1.39(2) . ?
O5B C28B 1.466(16) . ?
N1 C2 1.380(7) . ?
N1 C5 1.392(5) . ?
N1 V1 2.146(4) 3_656 ?
N2 C10 1.374(6) . ?
N2 C7 1.385(5) 3_656 ?
N2 V1 2.172(5) 3_656 ?
C1 C10 1.413(6) . ?
C1 C2 1.420(7) . ?
C1 C11 1.472(7) . ?
C2 C3 1.437(6) . ?
C3 C4 1.354(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.430(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(7) . ?
C6 C7 1.409(7) . ?
C6 C21 1.498(6) . ?
C7 N2 1.385(5) 3_656 ?
C7 C8 1.428(7) . ?
C8 C9 1.352(7) . ?
C8 H8A 0.9500 . ?
C9 C10 1.446(7) 3_656 ?
C9 H9A 0.9500 . ?
C10 C9 1.446(7) 3_656 ?
C11 C13 1.391(7) . ?
C11 C12 1.408(7) . ?
C12 C14 1.372(8) . ?
C12 H12A 0.9500 . ?
C13 C15 1.387(7) . ?
C13 H13A 0.9500 . ?
C14 C16 1.400(7) . ?
C14 H14A 0.9500 . ?
C15 C16 1.398(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.482(8) . ?
C18 C19 1.491(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18B C19B 1.521(17) . ?
C18B H18C 0.9900 . ?
C18B H18D 0.9900 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C21 C23 1.380(6) . ?
C21 C22 1.386(6) . ?
C22 C24 1.372(6) . ?
C22 H22A 0.9500 . ?
C23 C25 1.381(6) . ?
C23 H23A 0.9500 . ?
C24 C26 1.375(6) . ?
C24 H24A 0.9500 . ?
C25 C26 1.375(6) . ?
C25 H25A 0.9500 . ?
C26 C27 1.500(6) . ?
C28 C29 1.504(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28B C29B 1.500(17) . ?
C28B H28C 0.9900 . ?
C28B H28D 0.9900 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
