#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321346.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_4321346
loop_
_publ_author_name
'Henk Hagen'
'Chris Bezemer'
'Jaap Boersma'
'Huub Kooijman'
'Martin Lutz'
'Anthony L. Spek'
'Gerard van Koten'
_publ_contact_author_address
;
 Utrecht University
 Padualaan 8
 3584 CH Utrecht
 The Netherlands 
;
_publ_contact_author_name        ' A.L.Spek '
_publ_section_title
;
 Vanadium(IV) and -(V) Complexes with O,N-Chelating Aminophenolate and
 Pyridylalkoxide Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3970
_journal_page_last               3977
_journal_paper_doi               10.1021/ic991415s
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C28 H37 N3 O2 V, C6 H6'
_chemical_formula_sum            'C34 H43 N3 O2 V'
_chemical_formula_weight         576.65
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.182(3)
_cell_angle_beta                 105.618(2)
_cell_angle_gamma                107.130(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6034(3)
_cell_length_b                   13.3614(4)
_cell_length_c                   15.1044(5)
_cell_measurement_temperature    150
_cell_volume                     1551.00(10)
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18775
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.354
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    'H-atom refinement: see text '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+2.4593P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1590
_reflns_number_gt                4437
_reflns_number_total             5418
_reflns_threshold_expression     i>2σ(i)
_cod_data_source_file            ic991415s_3.cif
_cod_data_source_block           s2077a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1551.0(1)
_cod_database_code               4321346
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
V1 V Uani 0.11809(7) 0.76161(4) 0.16768(4) 1.000 0.0251(2)
O1 O Uani 0.1112(3) 0.62987(17) 0.20323(16) 1.000 0.0297(7)
O2 O Uani 0.2935(3) 0.89903(17) 0.23054(16) 1.000 0.0286(7)
N1 N Uani 0.0014(3) 0.7953(2) 0.2736(2) 1.000 0.0291(9)
N2 N Uani 0.2805(3) 0.7320(2) 0.08574(19) 1.000 0.0273(8)
N3 N Uani -0.0486(3) 0.7537(2) 0.0747(2) 1.000 0.0329(9)
C1 C Uani 0.0260(4) 0.5735(2) 0.2535(2) 1.000 0.0277(10)
C2 C Uani -0.0965(4) 0.6036(3) 0.2856(2) 1.000 0.0302(10)
C3 C Uani -0.1755(4) 0.5442(3) 0.3406(2) 1.000 0.0347(11)
C4 C Uani -0.1388(5) 0.4551(3) 0.3637(3) 1.000 0.0380(11)
C5 C Uani -0.0181(5) 0.4269(3) 0.3315(3) 1.000 0.0360(11)
C6 C Uani 0.0670(4) 0.4840(3) 0.2774(2) 1.000 0.0309(10)
C7 C Uani -0.1474(4) 0.6966(3) 0.2605(3) 1.000 0.0321(10)
C8 C Uani 0.1209(4) 0.8263(3) 0.3722(2) 1.000 0.0326(11)
C9 C Uani -0.0634(5) 0.8854(3) 0.2572(3) 1.000 0.0385(12)
C10 C Uani 0.1979(5) 0.4512(3) 0.2437(3) 1.000 0.0368(11)
C11 C Uani -0.2269(6) 0.3926(3) 0.4238(3) 1.000 0.0514(14)
C12 C Uani 0.4383(4) 0.9560(2) 0.2158(2) 1.000 0.0254(9)
C13 C Uani 0.4732(4) 0.9267(2) 0.1322(2) 1.000 0.0263(9)
C14 C Uani 0.6265(4) 0.9873(3) 0.1217(2) 1.000 0.0281(10)
C15 C Uani 0.7467(4) 1.0763(3) 0.1913(2) 1.000 0.0303(10)
C16 C Uani 0.7090(4) 1.1053(2) 0.2734(2) 1.000 0.0299(10)
C17 C Uani 0.5574(4) 1.0471(2) 0.2870(2) 1.000 0.0275(10)
C18 C Uani 0.3461(4) 0.8314(3) 0.0534(2) 1.000 0.0300(10)
C19 C Uani 0.4272(4) 0.7040(3) 0.1397(2) 1.000 0.0314(11)
C20 C Uani 0.1759(4) 0.6425(3) 0.0015(2) 1.000 0.0359(11)
C21 C Uani 0.5171(5) 1.0818(3) 0.3753(3) 1.000 0.0358(11)
C22 C Uani 0.9134(4) 1.1399(3) 0.1783(3) 1.000 0.0402(11)
C23 C Uani -0.1942(4) 0.7375(3) 0.0002(2) 1.000 0.0294(10)
C24 C Uani -0.3240(5) 0.6344(3) -0.0374(3) 1.000 0.0415(12)
C25 C Uani -0.4701(5) 0.6182(4) -0.1114(3) 1.000 0.0556(14)
C26 C Uani -0.4913(6) 0.7017(5) -0.1507(3) 1.000 0.0645(18)
C27 C Uani -0.3682(6) 0.8032(4) -0.1159(3) 1.000 0.0578(18)
C28 C Uani -0.2189(5) 0.8213(3) -0.0403(3) 1.000 0.0403(12)
C29 C Uani 0.4168(6) 0.1767(3) 0.5906(3) 1.000 0.0503(16)
C30 C Uani 0.4917(5) 0.2777(4) 0.5842(4) 1.000 0.0574(16)
C31 C Uani 0.4021(10) 0.3170(4) 0.5136(5) 1.000 0.089(3)
C32 C Uani 0.2358(11) 0.2464(8) 0.4543(4) 1.000 0.098(3)
C33 C Uani 0.1723(7) 0.1484(6) 0.4658(5) 1.000 0.085(2)
C34 C Uani 0.2580(7) 0.1137(4) 0.5305(4) 1.000 0.0636(17)
H3 H Uiso -0.25700 0.56570 0.36270 1.000 0.0420
H5 H Uiso 0.00840 0.36600 0.34680 1.000 0.0430
H7A H Uiso -0.22280 0.67450 0.19350 1.000 0.0390
H7B H Uiso -0.21510 0.71410 0.30010 1.000 0.0390
H8A H Uiso 0.21900 0.89120 0.38040 1.000 0.0490
H8B H Uiso 0.16230 0.76730 0.38510 1.000 0.0490
H8C H Uiso 0.06040 0.84110 0.41620 1.000 0.0490
H9A H Uiso -0.14250 0.86660 0.19220 1.000 0.0580
H9B H Uiso 0.03400 0.95120 0.26690 1.000 0.0580
H9C H Uiso -0.12420 0.89740 0.30170 1.000 0.0580
H10A H Uiso 0.24240 0.50060 0.20690 1.000 0.0550
H10B H Uiso 0.14380 0.37750 0.20380 1.000 0.0550
H10C H Uiso 0.29300 0.45430 0.29840 1.000 0.0550
H11A H Uiso -0.30820 0.42460 0.43900 1.000 0.0770
H11B H Uiso -0.14020 0.39570 0.48250 1.000 0.0770
H11C H Uiso -0.28920 0.31720 0.38850 1.000 0.0770
H14 H Uiso 0.64930 0.96700 0.06500 1.000 0.0340
H16 H Uiso 0.78910 1.16670 0.32140 1.000 0.0360
H18A H Uiso 0.24730 0.85120 0.02100 1.000 0.0360
H18B H Uiso 0.40210 0.81550 0.00650 1.000 0.0360
H19A H Uiso 0.49790 0.76210 0.19650 1.000 0.0470
H19B H Uiso 0.49740 0.69460 0.09990 1.000 0.0470
H19C H Uiso 0.38290 0.63670 0.15840 1.000 0.0470
H20A H Uiso 0.13180 0.57620 0.02150 1.000 0.0540
H20B H Uiso 0.24730 0.63210 -0.03730 1.000 0.0540
H20C H Uiso 0.07910 0.65970 -0.03580 1.000 0.0540
H21A H Uiso 0.40650 1.03100 0.37270 1.000 0.0540
H21B H Uiso 0.51050 1.15420 0.37920 1.000 0.0540
H21C H Uiso 0.60810 1.08280 0.43110 1.000 0.0540
H22A H Uiso 0.98160 1.19960 0.23430 1.000 0.0600
H22B H Uiso 0.88730 1.16890 0.12220 1.000 0.0600
H22C H Uiso 0.97890 1.09250 0.17010 1.000 0.0600
H24 H Uiso -0.31020 0.57570 -0.01130 1.000 0.0490
H25 H Uiso -0.55690 0.54870 -0.13550 1.000 0.0660
H26 H Uiso -0.59200 0.68930 -0.20240 1.000 0.0780
H27 H Uiso -0.38430 0.86080 -0.14310 1.000 0.0690
H28 H Uiso -0.13370 0.89150 -0.01650 1.000 0.0480
H29 H Uiso 0.47620 0.14890 0.63810 1.000 0.0600
H30 H Uiso 0.60300 0.32150 0.62660 1.000 0.0690
H31 H Uiso 0.45040 0.38760 0.50580 1.000 0.1070
H32 H Uiso 0.16970 0.27000 0.40590 1.000 0.1180
H33 H Uiso 0.06070 0.10240 0.42540 1.000 0.1020
H34 H Uiso 0.20880 0.04230 0.53630 1.000 0.0760
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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'
N N 0.0061 0.0033 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 V1 O2 125.37(11) . . . yes
O1 V1 N1 87.90(11) . . . yes
O1 V1 N2 87.72(11) . . . yes
O1 V1 N3 115.73(12) . . . yes
O2 V1 N1 85.83(11) . . . yes
O2 V1 N2 87.94(11) . . . yes
O2 V1 N3 118.88(12) . . . yes
N1 V1 N2 168.38(11) . . . yes
N1 V1 N3 95.41(13) . . . yes
N2 V1 N3 96.18(12) . . . yes
V1 O1 C1 133.0(2) . . . yes
V1 O2 C12 133.7(2) . . . yes
V1 N1 C7 107.4(2) . . . yes
V1 N1 C8 113.7(2) . . . yes
V1 N1 C9 108.9(2) . . . yes
C7 N1 C8 109.7(3) . . . yes
C7 N1 C9 108.8(3) . . . yes
C8 N1 C9 108.1(3) . . . yes
V1 N2 C18 107.3(2) . . . yes
V1 N2 C19 113.60(19) . . . yes
V1 N2 C20 109.5(2) . . . yes
C18 N2 C19 109.9(3) . . . yes
C18 N2 C20 108.4(2) . . . yes
C19 N2 C20 108.1(3) . . . yes
V1 N3 C23 174.2(3) . . . yes
O1 C1 C2 122.2(3) . . . yes
O1 C1 C6 118.4(3) . . . yes
C2 C1 C6 119.4(3) . . . no
C1 C2 C3 119.4(3) . . . no
C1 C2 C7 121.5(3) . . . no
C3 C2 C7 119.1(3) . . . no
C2 C3 C4 122.1(4) . . . no
C3 C4 C5 117.6(4) . . . no
C3 C4 C11 120.6(4) . . . no
C5 C4 C11 121.8(4) . . . no
C4 C5 C6 123.0(4) . . . no
C1 C6 C5 118.5(3) . . . no
C1 C6 C10 119.9(3) . . . no
C5 C6 C10 121.6(4) . . . no
N1 C7 C2 113.7(3) . . . yes
O2 C12 C13 121.9(3) . . . yes
O2 C12 C17 118.6(3) . . . yes
C13 C12 C17 119.6(3) . . . no
C12 C13 C14 119.3(3) . . . no
C12 C13 C18 120.9(3) . . . no
C14 C13 C18 119.8(3) . . . no
C13 C14 C15 122.2(3) . . . no
C14 C15 C16 117.8(3) . . . no
C14 C15 C22 120.9(3) . . . no
C16 C15 C22 121.2(3) . . . no
C15 C16 C17 122.0(3) . . . no
C12 C17 C16 119.1(3) . . . no
C12 C17 C21 119.8(3) . . . no
C16 C17 C21 121.1(3) . . . no
N2 C18 C13 114.0(2) . . . yes
N3 C23 C24 120.6(3) . . . yes
N3 C23 C28 121.5(3) . . . yes
C24 C23 C28 117.9(3) . . . no
C23 C24 C25 120.7(4) . . . no
C24 C25 C26 120.5(5) . . . no
C25 C26 C27 120.6(5) . . . no
C26 C27 C28 119.7(5) . . . no
C23 C28 C27 120.6(4) . . . no
C2 C3 H3 118.84 . . . no
C4 C3 H3 119.08 . . . no
C4 C5 H5 118.53 . . . no
C6 C5 H5 118.49 . . . no
N1 C7 H7A 108.82 . . . no
N1 C7 H7B 108.82 . . . no
C2 C7 H7A 108.78 . . . no
C2 C7 H7B 108.89 . . . no
H7A C7 H7B 107.69 . . . no
N1 C8 H8A 109.37 . . . no
N1 C8 H8B 109.49 . . . no
N1 C8 H8C 109.45 . . . no
H8A C8 H8B 109.48 . . . no
H8A C8 H8C 109.50 . . . no
H8B C8 H8C 109.53 . . . no
N1 C9 H9A 109.45 . . . no
N1 C9 H9B 109.41 . . . no
N1 C9 H9C 109.44 . . . no
H9A C9 H9B 109.50 . . . no
H9A C9 H9C 109.45 . . . no
H9B C9 H9C 109.57 . . . no
C6 C10 H10A 109.41 . . . no
C6 C10 H10B 109.49 . . . no
C6 C10 H10C 109.48 . . . no
H10A C10 H10B 109.49 . . . no
H10A C10 H10C 109.42 . . . no
H10B C10 H10C 109.53 . . . no
C4 C11 H11A 109.41 . . . no
C4 C11 H11B 109.47 . . . no
C4 C11 H11C 109.43 . . . no
H11A C11 H11B 109.50 . . . no
H11A C11 H11C 109.47 . . . no
H11B C11 H11C 109.53 . . . no
C13 C14 H14 118.87 . . . no
C15 C14 H14 118.97 . . . no
C15 C16 H16 118.95 . . . no
C17 C16 H16 119.03 . . . no
N2 C18 H18A 108.75 . . . no
N2 C18 H18B 108.72 . . . no
C13 C18 H18A 108.80 . . . no
C13 C18 H18B 108.75 . . . no
H18A C18 H18B 107.64 . . . no
N2 C19 H19A 109.48 . . . no
N2 C19 H19B 109.53 . . . no
N2 C19 H19C 109.43 . . . no
H19A C19 H19B 109.51 . . . no
H19A C19 H19C 109.38 . . . no
H19B C19 H19C 109.49 . . . no
N2 C20 H20A 109.49 . . . no
N2 C20 H20B 109.48 . . . no
N2 C20 H20C 109.52 . . . no
H20A C20 H20B 109.46 . . . no
H20A C20 H20C 109.47 . . . no
H20B C20 H20C 109.40 . . . no
C17 C21 H21A 109.46 . . . no
C17 C21 H21B 109.40 . . . no
C17 C21 H21C 109.46 . . . no
H21A C21 H21B 109.44 . . . no
H21A C21 H21C 109.56 . . . no
H21B C21 H21C 109.51 . . . no
C15 C22 H22A 109.41 . . . no
C15 C22 H22B 109.44 . . . no
C15 C22 H22C 109.50 . . . no
H22A C22 H22B 109.39 . . . no
H22A C22 H22C 109.51 . . . no
H22B C22 H22C 109.57 . . . no
C23 C24 H24 119.68 . . . no
C25 C24 H24 119.66 . . . no
C24 C25 H25 119.78 . . . no
C26 C25 H25 119.75 . . . no
C25 C26 H26 119.72 . . . no
C27 C26 H26 119.69 . . . no
C26 C27 H27 120.11 . . . no
C28 C27 H27 120.17 . . . no
C23 C28 H28 119.78 . . . no
C27 C28 H28 119.59 . . . no
C30 C29 C34 121.1(5) . . . no
C29 C30 C31 118.5(5) . . . no
C30 C31 C32 116.8(6) . . . no
C31 C32 C33 120.5(7) . . . no
C32 C33 C34 121.5(7) . . . no
C29 C34 C33 121.5(6) . . . no
C30 C29 H29 119.45 . . . no
C34 C29 H29 119.41 . . . no
C29 C30 H30 120.73 . . . no
C31 C30 H30 120.74 . . . no
C30 C31 H31 121.58 . . . no
C32 C31 H31 121.59 . . . no
C31 C32 H32 119.72 . . . no
C33 C32 H32 119.78 . . . no
C32 C33 H33 119.20 . . . no
C34 C33 H33 119.29 . . . no
C29 C34 H34 119.24 . . . no
C33 C34 H34 119.26 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O1 1.901(2) . . yes
V1 O2 1.911(2) . . yes
V1 N1 2.167(3) . . yes
V1 N2 2.181(3) . . yes
V1 N3 1.681(3) . . yes
O1 C1 1.348(4) . . yes
O2 C12 1.349(4) . . yes
N1 C7 1.487(5) . . yes
N1 C8 1.482(4) . . yes
N1 C9 1.492(5) . . yes
N2 C18 1.487(5) . . yes
N2 C19 1.486(4) . . yes
N2 C20 1.475(4) . . yes
N3 C23 1.376(4) . . yes
C1 C2 1.406(5) . . no
C1 C6 1.410(5) . . no
C2 C3 1.399(5) . . no
C2 C7 1.498(5) . . no
C3 C4 1.385(6) . . no
C4 C5 1.381(6) . . no
C4 C11 1.520(6) . . no
C5 C6 1.399(6) . . no
C6 C10 1.502(6) . . no
C12 C13 1.404(4) . . no
C12 C17 1.410(4) . . no
C13 C14 1.393(5) . . no
C13 C18 1.510(4) . . no
C14 C15 1.387(5) . . no
C15 C16 1.395(4) . . no
C15 C22 1.516(5) . . no
C16 C17 1.393(5) . . no
C17 C21 1.511(5) . . no
C23 C24 1.413(6) . . no
C23 C28 1.392(6) . . no
C24 C25 1.375(6) . . no
C25 C26 1.371(8) . . no
C26 C27 1.374(8) . . no
C27 C28 1.400(7) . . no
C3 H3 0.9503 . . no
C5 H5 0.9497 . . no
C7 H7A 0.9903 . . no
C7 H7B 0.9898 . . no
C8 H8A 0.9806 . . no
C8 H8B 0.9788 . . no
C8 H8C 0.9804 . . no
C9 H9A 0.9795 . . no
C9 H9B 0.9797 . . no
C9 H9C 0.9794 . . no
C10 H10A 0.9805 . . no
C10 H10B 0.9796 . . no
C10 H10C 0.9798 . . no
C11 H11A 0.9795 . . no
C11 H11B 0.9795 . . no
C11 H11C 0.9806 . . no
C14 H14 0.9493 . . no
C16 H16 0.9499 . . no
C18 H18A 0.9886 . . no
C18 H18B 0.9901 . . no
C19 H19A 0.9798 . . no
C19 H19B 0.9801 . . no
C19 H19C 0.9808 . . no
C20 H20A 0.9797 . . no
C20 H20B 0.9803 . . no
C20 H20C 0.9802 . . no
C21 H21A 0.9795 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9792 . . no
C22 H22A 0.9803 . . no
C22 H22B 0.9802 . . no
C22 H22C 0.9795 . . no
C24 H24 0.9499 . . no
C25 H25 0.9494 . . no
C26 H26 0.9498 . . no
C27 H27 0.9500 . . no
C28 H28 0.9505 . . no
C29 C30 1.343(7) . . no
C29 C34 1.355(8) . . no
C30 C31 1.401(9) . . no
C31 C32 1.419(12) . . no
C32 C33 1.318(13) . . no
C33 C34 1.287(9) . . no
C29 H29 0.9509 . . no
C30 H30 0.9500 . . no
C31 H31 0.9505 . . no
C32 H32 0.9511 . . no
C33 H33 0.9498 . . no
C34 H34 0.9502 . . no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
O1 H10A 2.3243 . . no
O1 H19C 2.5836 . . no
O1 H20A 2.8030 . . no
O1 H30 2.8732 . 2_666 no
O2 H8A 2.5208 . . no
O2 H9B 2.6907 . . no
O2 H21A 2.3353 . . no
O2 H29 2.6954 . 2_666 no
N3 H7A 2.7641 . . no
N3 H9A 2.6088 . . no
N3 H18A 2.8801 . . no
N3 H20C 2.6026 . . no
C1 C8 3.340(5) . . no
C8 C1 3.340(5) . . no
C9 C15 3.531(6) . 1_455 no
C12 C19 3.364(5) . . no
C15 C9 3.531(6) . 1_655 no
C19 C12 3.364(5) . . no
C1 H8B 2.7427 . . no
C1 H30 2.9937 . 2_666 no
C2 H8B 2.5286 . . no
C3 H11B 3.0591 . 2_566 no
C4 H26 2.8309 . 2_465 no
C4 H11B 2.8272 . 2_566 no
C5 H11B 3.0836 . 2_566 no
C6 H30 3.0465 . 2_666 no
C8 H21C 3.0517 . 2_676 no
C8 H21A 3.0892 . . no
C10 H30 3.0709 . 2_666 no
C12 H27 2.9281 . 2_575 no
C12 H19A 2.7763 . . no
C12 H29 2.8265 . 2_666 no
C13 H19A 2.5685 . . no
C14 H9A 2.9869 . 1_655 no
C16 H11C 3.0980 . 1_665 no
C17 H29 2.9657 . 2_666 no
C17 H27 2.9248 . 2_575 no
C18 H22B 2.8621 . 2_675 no
C19 H7A 3.0587 . 1_655 no
C21 H8A 3.0633 . . no
C21 H11C 3.0438 . 1_665 no
C21 H29 3.0788 . 2_666 no
C22 H18A 2.9909 . 2_675 no
C23 H9A 3.0022 . . no
C23 H20C 2.9786 . . no
C24 H19B 3.0460 . 1_455 no
C25 H20B 2.9783 . 1_455 no
C27 H18B 3.0696 . 1_455 no
C28 H14 2.9992 . 1_455 no
C29 H19A 3.0291 . 2_666 no
C31 H3 3.0134 . 2_566 no
C31 H11A 3.0678 . 1_655 no
C33 H8C 3.0364 . 2_566 no
C34 H9C 3.0575 . 2_566 no
H3 C31 3.0134 . 2_566 no
H3 H11A 2.3408 . . no
H3 H7B 2.2917 . . no
H5 H22A 2.5091 . 1_445 no
H5 H32 2.2529 . . no
H7A N3 2.7641 . . no
H7A C19 3.0587 . 1_455 no
H7A H19B 2.5538 . 1_455 no
H7A H9A 2.4582 . . no
H7B H8C 2.4735 . . no
H7B H3 2.2917 . . no
H7B H9C 2.3356 . . no
H8A O2 2.5208 . . no
H8A C21 3.0633 . . no
H8A H21A 2.1196 . . no
H8A H9B 2.4060 . . no
H8B C2 2.5286 . . no
H8B C1 2.7427 . . no
H8C H7B 2.4735 . . no
H8C C33 3.0364 . 2_566 no
H8C H9C 2.3821 . . no
H9A N3 2.6088 . . no
H9A H7A 2.4582 . . no
H9A C14 2.9869 . 1_455 no
H9A C23 3.0022 . . no
H9B O2 2.6907 . . no
H9B H8A 2.4060 . . no
H9C C34 3.0575 . 2_566 no
H9C H8C 2.3821 . . no
H9C H7B 2.3356 . . no
H10A O1 2.3243 . . no
H10A H19C 2.2058 . . no
H10B H22A 2.5522 . 1_445 no
H11A H3 2.3408 . . no
H11A H31 2.4982 . 1_455 no
H11A C31 3.0678 . 1_455 no
H11B C4 2.8272 . 2_566 no
H11B C5 3.0836 . 2_566 no
H11B C3 3.0591 . 2_566 no
H11C H16 2.4719 . 1_445 no
H11C H21B 2.3031 . 1_445 no
H11C C16 3.0980 . 1_445 no
H11C C21 3.0438 . 1_445 no
H14 C28 2.9992 . 1_655 no
H14 H18B 2.3118 . . no
H16 H11C 2.4719 . 1_665 no
H16 H22A 2.3613 . . no
H18A C22 2.9909 . 2_675 no
H18A H22B 2.0963 . 2_675 no
H18A H20C 2.4295 . . no
H18A N3 2.8801 . . no
H18B H14 2.3118 . . no
H18B H19B 2.4654 . . no
H18B C27 3.0696 . 1_655 no
H18B H20B 2.3147 . . no
H19A C13 2.5685 . . no
H19A C29 3.0291 . 2_666 no
H19A C12 2.7763 . . no
H19A H29 2.5305 . 2_666 no
H19B H20B 2.3811 . . no
H19B C24 3.0460 . 1_655 no
H19B H7A 2.5538 . 1_655 no
H19B H18B 2.4654 . . no
H19C H20A 2.3846 . . no
H19C H10A 2.2058 . . no
H19C O1 2.5836 . . no
H20A O1 2.8030 . . no
H20A H20A 2.4128 . 2_565 no
H20A H19C 2.3846 . . no
H20B C25 2.9783 . 1_655 no
H20B H19B 2.3811 . . no
H20B H18B 2.3147 . . no
H20C C23 2.9786 . . no
H20C N3 2.6026 . . no
H20C H18A 2.4295 . . no
H21A O2 2.3353 . . no
H21A C8 3.0892 . . no
H21A H8A 2.1196 . . no
H21B H11C 2.3031 . 1_665 no
H21C C8 3.0517 . 2_676 no
H22A H10B 2.5522 . 1_665 no
H22A H5 2.5091 . 1_665 no
H22A H32 2.5244 . 1_665 no
H22A H16 2.3613 . . no
H22B C18 2.8621 . 2_675 no
H22B H18A 2.0963 . 2_675 no
H26 C4 2.8309 . 2_465 no
H27 C17 2.9248 . 2_575 no
H27 C12 2.9281 . 2_575 no
H29 O2 2.6954 . 2_666 no
H29 C12 2.8265 . 2_666 no
H29 C17 2.9657 . 2_666 no
H29 C21 3.0788 . 2_666 no
H29 H19A 2.5305 . 2_666 no
H30 O1 2.8732 . 2_666 no
H30 C1 2.9937 . 2_666 no
H30 C6 3.0465 . 2_666 no
H30 C10 3.0709 . 2_666 no
H31 H11A 2.4982 . 1_655 no
H32 H5 2.2529 . . no
H32 H22A 2.5244 . 1_445 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8A O2 0.9806 2.5208 3.030(4) 112.15 . yes
C9 H9A N3 0.9795 2.6088 3.107(5) 111.66 . yes
C10 H10A O1 0.9805 2.3243 2.801(5) 109.00 . yes
C19 H19C O1 0.9808 2.5836 3.063(5) 110.14 . yes
C20 H20C N3 0.9802 2.6026 3.088(5) 110.64 . yes
C21 H21A O2 0.9795 2.3353 2.809(5) 108.88 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 V1 O1 C1 98.9(3) . . . . no
N1 V1 O1 C1 15.5(3) . . . . no
N2 V1 O1 C1 -175.3(3) . . . . no
N3 V1 O1 C1 -79.5(3) . . . . no
O1 V1 O2 C12 95.5(3) . . . . no
N1 V1 O2 C12 180(2) . . . . no
N2 V1 O2 C12 9.8(3) . . . . no
N3 V1 O2 C12 -86.1(3) . . . . no
O1 V1 N1 C7 -47.9(2) . . . . no
O1 V1 N1 C8 73.7(2) . . . . no
O1 V1 N1 C9 -165.6(2) . . . . no
O2 V1 N1 C7 -173.6(2) . . . . no
O2 V1 N1 C8 -52.0(2) . . . . no
O2 V1 N1 C9 68.7(2) . . . . no
N3 V1 N1 C7 67.7(2) . . . . no
N3 V1 N1 C8 -170.7(2) . . . . no
N3 V1 N1 C9 -50.0(2) . . . . no
O1 V1 N2 C18 -171.0(2) . . . . no
O1 V1 N2 C19 -49.3(2) . . . . no
O1 V1 N2 C20 71.6(2) . . . . no
O2 V1 N2 C18 -45.4(2) . . . . no
O2 V1 N2 C19 76.2(2) . . . . no
O2 V1 N2 C20 -162.9(2) . . . . no
N3 V1 N2 C18 73.4(2) . . . . no
N3 V1 N2 C19 -164.9(2) . . . . no
N3 V1 N2 C20 -44.0(2) . . . . no
V1 O1 C1 C2 5.5(4) . . . . no
V1 O1 C1 C6 -172.0(2) . . . . no
V1 O2 C12 C13 11.7(5) . . . . no
V1 O2 C12 C17 -168.0(2) . . . . no
V1 N1 C7 C2 68.6(3) . . . . no
C8 N1 C7 C2 -55.5(4) . . . . no
C9 N1 C7 C2 -173.6(3) . . . . no
V1 N2 C18 C13 68.9(3) . . . . no
C19 N2 C18 C13 -55.1(4) . . . . no
C20 N2 C18 C13 -173.0(3) . . . . no
O1 C1 C2 C3 -177.5(3) . . . . no
O1 C1 C2 C7 3.8(5) . . . . no
C6 C1 C2 C7 -178.7(3) . . . . no
O1 C1 C6 C5 178.5(3) . . . . no
C6 C1 C2 C3 0.0(5) . . . . no
C2 C1 C6 C5 0.9(5) . . . . no
C2 C1 C6 C10 -179.9(3) . . . . no
O1 C1 C6 C10 -2.3(4) . . . . no
C1 C2 C3 C4 -0.9(5) . . . . no
C1 C2 C7 N1 -46.8(5) . . . . no
C3 C2 C7 N1 134.5(3) . . . . no
C7 C2 C3 C4 177.8(3) . . . . no
C2 C3 C4 C5 0.9(6) . . . . no
C2 C3 C4 C11 179.9(5) . . . . no
C3 C4 C5 C6 0.0(6) . . . . no
C11 C4 C5 C6 -178.9(4) . . . . no
C4 C5 C6 C1 -0.9(6) . . . . no
C4 C5 C6 C10 179.9(4) . . . . no
O2 C12 C13 C14 -178.7(3) . . . . no
O2 C12 C13 C18 2.0(5) . . . . no
C17 C12 C13 C14 1.0(5) . . . . no
C17 C12 C13 C18 -178.3(3) . . . . no
O2 C12 C17 C16 178.7(3) . . . . no
O2 C12 C17 C21 -2.9(4) . . . . no
C13 C12 C17 C16 -1.0(4) . . . . no
C13 C12 C17 C21 177.4(3) . . . . no
C12 C13 C14 C15 -0.1(5) . . . . no
C14 C13 C18 N2 132.6(3) . . . . no
C12 C13 C18 N2 -48.1(4) . . . . no
C18 C13 C14 C15 179.2(3) . . . . no
C13 C14 C15 C16 -0.8(5) . . . . no
C13 C14 C15 C22 179.3(3) . . . . no
C22 C15 C16 C17 -179.3(3) . . . . no
C14 C15 C16 C17 0.8(5) . . . . no
C15 C16 C17 C12 0.1(5) . . . . no
C15 C16 C17 C21 -178.3(3) . . . . no
N3 C23 C24 C25 179.6(4) . . . . no
C24 C23 C28 C27 0.0(6) . . . . no
C28 C23 C24 C25 -0.3(6) . . . . no
N3 C23 C28 C27 -179.8(4) . . . . no
C23 C24 C25 C26 0.8(7) . . . . no
C24 C25 C26 C27 -1.0(7) . . . . no
C25 C26 C27 C28 0.7(7) . . . . no
C26 C27 C28 C23 -0.2(7) . . . . no
C34 C29 C30 C31 -0.1(8) . . . . no
C30 C29 C34 C33 -0.7(9) . . . . no
C29 C30 C31 C32 0.8(10) . . . . no
C30 C31 C32 C33 -0.8(12) . . . . no
C31 C32 C33 C34 0.0(12) . . . . no
C32 C33 C34 C29 0.8(11) . . . . no
