#------------------------------------------------------------------------------
#$Date: 2023-09-28 10:48:25 +0300 (Thu, 28 Sep 2023) $
#$Revision: 286579 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/75/8107568.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_8107568
loop_
_publ_author_name
'Ren, Xiang-Yu'
'Wang, Xiao-Jie'
'Qin, Yu-Cai'
'Tong, Yue'
_publ_section_title
;
 The crystal structure of tetrakis(1-isopropylimidazole-κ1 N)-[μ2-
 imidazole-4,5-dicarboxylato-κ4 O,N,O′,N′)]-
 trioxido-divanadium, C29H41N10O7V2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              803
_journal_page_last               805
_journal_paper_doi               10.1515/ncrs-2023-0223
_journal_volume                  238
_journal_year                    2023
_chemical_formula_moiety         'C29 H41 N10 O7 V2'
_chemical_formula_sum            'C29 H41 N10 O7 V2'
_chemical_formula_weight         743.60
_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
_atom_sites_solution_primary     dual
_cell_angle_alpha                111.6090(10)
_cell_angle_beta                 108.7020(10)
_cell_angle_gamma                93.957(2)
_cell_formula_units_Z            2
_cell_length_a                   11.3461(5)
_cell_length_b                   12.7013(5)
_cell_length_c                   14.0649(5)
_cell_measurement_reflns_used    4174
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      25.127
_cell_measurement_theta_min      1.628
_cell_volume                     1744.19(12)
_computing_cell_refinement       'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016) [1]'
_computing_data_collection       'APEX3 Ver. 2016.5-0 (Bruker-AXS, 2016) [1]'
_computing_data_reduction        'SAINT+ Ver. 2016.5-0 (Bruker-AXS, 2016) [1]'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009) [2]'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009) [2]'
_computing_structure_refinement  'XL (Sheldrick, 2015b) [3]'
_computing_structure_solution    'XT (Sheldrick, 2015a) [4]'
_diffrn_ambient_temperature      173.0
_diffrn_detector                 'charge-coupled device (CCD) area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker APEX II'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Quazar'
_diffrn_measurement_method       '0.5° ω and 0.5° φ scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_detector       'Bruker APEX II'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0437
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14702
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.373
_diffrn_reflns_theta_min         2.887
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.594
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Krause et al., 2015) was used for absorption correction.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.708
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6362
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0439
_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)+(0.0392P)²+2.3980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1160
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4640
_reflns_number_total             6362
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2023-0223_Suppl_001.cif
_cod_data_source_block           33
_cod_original_cell_volume        1744.20(12)
_cod_database_code               8107568
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.890
_shelx_estimated_absorpt_t_min   0.871
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C11-C23'
 1.5 with sigma of 0.01
 C9-C3
 1.5 with sigma of 0.01
 C9-C7
 1.5 with sigma of 0.01
3. Rigid bond restraints
 N9, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C11 \\sim C23' \\sim C23: within 3.2A with sigma of 0.002 and sigma for
terminal atoms of 0.004 within 3.2A
C3 \\sim C9: within 3.8A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3.8A
C9 \\sim C7: within 3.8A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3.8A
C9 \\sim C3: within 3.8A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 3.8A
C19 \\sim C27 \\sim C13: within 3.2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 3.2A
Uanis(C7) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
5. Others
 Fixed Sof: H29A(0.75) H29B(0.75) H29C(0.75) H29D(0.25) H29E(0.25) H29F(0.25)
 H11A(0.75) H11B(0.75) H11C(0.75) H11D(0.25) H11E(0.25) H11F(0.25) C23'(0.75)
 H23'(0.75) C23(0.25) H23(0.25)
6.a Ternary CH refined with riding coordinates:
 C15(H15), C9(H9), C19(H19), C23'(H23'), C23(H23)
6.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C12(H12), C14(H14), C16(H16), C18(H18), C20(H20), C22(H22), C24(H24),
 C26(H26), C28(H28), C2(H2), C17(H17), C21(H21)
6.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C29(H29D,H29E,H29F), C5(H5A,H5B,H5C), C11(H11A,H11B,
 H11C), C11(H11D,H11E,H11F), C3(H3A,H3B,H3C), C25(H25A,H25B,H25C), C13(H13A,
 H13B,H13C), C27(H27A,H27B,H27C), C7(H7A,H7B,H7C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.7548(3) 0.3542(3) 0.6009(2) 0.0206(6) Uani 1 1 d . . . . .
C2 C 0.7056(4) 0.2111(3) 0.1498(3) 0.0376(9) Uani 1 1 d . . . . .
H2 H 0.623296 0.164282 0.123592 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2442(5) 0.0672(4) 0.3355(4) 0.0698(15) Uani 1 1 d D U . . .
H3A H 0.314814 0.028219 0.352059 0.105 Uiso 1 1 calc R U . . .
H3B H 0.163725 0.015076 0.314748 0.105 Uiso 1 1 calc R U . . .
H3C H 0.256206 0.137633 0.400749 0.105 Uiso 1 1 calc R U . . .
C4 C 0.7972(3) 0.4440(3) 0.5671(2) 0.0232(7) Uani 1 1 d . . . . .
C5 C 0.9620(4) 0.3085(5) 0.0182(3) 0.0595(13) Uani 1 1 d . . . . .
H5A H 0.975045 0.231163 0.011964 0.089 Uiso 1 1 calc R U . . .
H5B H 1.030253 0.347181 0.006307 0.089 Uiso 1 1 calc R U . . .
H5C H 0.879650 0.301588 -0.037309 0.089 Uiso 1 1 calc R U . . .
C6 C 0.6904(3) 0.1741(3) 0.5674(2) 0.0243(7) Uani 1 1 d . . . . .
H6 H 0.669167 0.091791 0.532622 0.029 Uiso 1 1 calc R U . . .
C7 C 0.1370(5) 0.1584(5) 0.2078(6) 0.099(2) Uani 1 1 d D U . . .
H7A H 0.142618 0.227146 0.272265 0.149 Uiso 1 1 calc R U . . .
H7B H 0.054600 0.105392 0.179091 0.149 Uiso 1 1 calc R U . . .
H7C H 0.144964 0.181740 0.150716 0.149 Uiso 1 1 calc R U . . .
C8 C 0.6993(3) 0.4354(3) 0.7831(2) 0.0222(7) Uani 1 1 d . . . . .
C9 C 0.2409(4) 0.0992(4) 0.2403(4) 0.0561(12) Uani 1 1 d D U . . .
H9 H 0.229217 0.026107 0.174888 0.067 Uiso 1 1 calc R U . . .
C10 C 0.7161(3) 0.3519(3) 0.6839(2) 0.0217(7) Uani 1 1 d . . . . .
C11 C 1.3322(4) 0.4436(4) 0.7445(3) 0.0519(9) Uani 1 1 d D U . . .
H11A H 1.267306 0.478376 0.769794 0.078 Uiso 0.75 1 calc R U P C 1
H11B H 1.412582 0.501139 0.780879 0.078 Uiso 0.75 1 calc R U P C 1
H11C H 1.344699 0.376879 0.762876 0.078 Uiso 0.75 1 calc R U P C 1
H11D H 1.296258 0.506204 0.729021 0.078 Uiso 0.25 1 calc R U P D 2
H11E H 1.423664 0.471654 0.788270 0.078 Uiso 0.25 1 calc R U P D 2
H11F H 1.290075 0.418597 0.785816 0.078 Uiso 0.25 1 calc R U P D 2
C12 C 0.4982(3) 0.3506(3) 0.9546(3) 0.0313(8) Uani 1 1 d . . . . .
H12 H 0.566678 0.415881 0.988131 0.038 Uiso 1 1 calc R U . . .
C13 C 0.0964(5) 0.1625(5) 0.8213(4) 0.0910(19) Uani 1 1 d . U . . .
H13A H 0.091956 0.235347 0.812433 0.136 Uiso 1 1 calc R U . . .
H13B H 0.017642 0.134443 0.827396 0.136 Uiso 1 1 calc R U . . .
H13C H 0.106760 0.104626 0.757115 0.136 Uiso 1 1 calc R U . . .
C14 C 0.8941(3) 0.3139(3) 0.2576(3) 0.0283(7) Uani 1 1 d . . . . .
H14 H 0.970351 0.352787 0.320399 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9635(3) 0.3789(4) 0.1317(3) 0.0378(9) Uani 1 1 d . . . . .
H15 H 1.051115 0.391520 0.186164 0.045 Uiso 1 1 calc R U . . .
C16 C 0.3757(4) 0.1830(3) 0.8431(3) 0.0339(8) Uani 1 1 d . . . . .
H16 H 0.340369 0.108347 0.784187 0.041 Uiso 1 1 calc R U . . .
C17 C 0.5213(4) 0.3113(3) 0.3113(4) 0.0436(10) Uani 1 1 d . . . . .
H17 H 0.567365 0.383253 0.323314 0.052 Uiso 1 1 calc R U . . .
C18 C 0.4029(4) 0.3395(3) 0.9906(3) 0.0336(8) Uani 1 1 d . . . . .
H18 H 0.391533 0.394425 1.052662 0.040 Uiso 1 1 calc R U . . .
C19 C 0.2083(4) 0.1828(4) 0.9242(4) 0.0597(13) Uani 1 1 d . U . . .
H19 H 0.194385 0.240223 0.988663 0.072 Uiso 1 1 calc R U . . .
C20 C 0.4778(3) 0.1381(3) 0.2944(3) 0.0330(8) Uani 1 1 d . . . . .
H20 H 0.485330 0.063270 0.292212 0.040 Uiso 1 1 calc R U . . .
C21 C 1.1483(4) 0.1994(4) 0.5575(3) 0.0506(10) Uani 1 1 d . U . . .
H21 H 1.208903 0.160533 0.586879 0.061 Uiso 1 1 calc R U . . .
C22 C 1.0612(3) 0.3315(3) 0.5173(3) 0.0342(8) Uani 1 1 d . . . . .
H22 H 1.050573 0.403869 0.514174 0.041 Uiso 1 1 calc R U . . .
C23' C 1.2903(5) 0.4055(5) 0.6246(4) 0.0424(10) Uani 0.75 1 d D U P E 1
H23' H 1.266365 0.472821 0.607798 0.051 Uiso 0.75 1 calc R U P E 1
C23 C 1.3127(16) 0.3484(16) 0.6433(13) 0.0462(14) Uani 0.25 1 d . U P E 2
H23 H 1.337680 0.282073 0.661563 0.055 Uiso 0.25 1 calc R U P E 2
C24 C 0.7540(3) 0.2480(3) 0.0891(3) 0.0384(9) Uani 1 1 d . . . . .
H24 H 0.713359 0.231266 0.013093 0.046 Uiso 1 1 calc R U . . .
C25 C 0.9343(4) 0.4972(4) 0.1431(5) 0.0636(13) Uani 1 1 d . . . . .
H25A H 0.850344 0.487140 0.087957 0.095 Uiso 1 1 calc R U . . .
H25B H 0.999186 0.540700 0.131510 0.095 Uiso 1 1 calc R U . . .
H25C H 0.934447 0.540026 0.217064 0.095 Uiso 1 1 calc R U . . .
C26 C 1.0221(3) 0.1537(3) 0.4950(3) 0.0375(9) Uani 1 1 d . . . . .
H26 H 0.979243 0.076729 0.472868 0.045 Uiso 1 1 calc R U . . .
C27 C 0.2228(6) 0.0735(5) 0.9424(5) 0.0873(17) Uani 1 1 d . U . . .
H27A H 0.227781 0.013221 0.876814 0.131 Uiso 1 1 calc R U . . .
H27B H 0.149246 0.046921 0.956157 0.131 Uiso 1 1 calc R U . . .
H27C H 0.300825 0.089595 1.006198 0.131 Uiso 1 1 calc R U . . .
C28 C 0.3946(4) 0.2848(3) 0.2838(3) 0.0399(9) Uani 1 1 d . . . . .
H28 H 0.336274 0.333743 0.274466 0.048 Uiso 1 1 calc R U . . .
C29 C 1.3835(4) 0.3636(3) 0.5730(3) 0.0410(9) Uani 1 1 d . . . . .
H29A H 1.401824 0.292343 0.580800 0.061 Uiso 0.75 1 calc R U P A 1
H29B H 1.462332 0.423039 0.609524 0.061 Uiso 0.75 1 calc R U P A 1
H29C H 1.347631 0.347960 0.494562 0.061 Uiso 0.75 1 calc R U P A 1
H29D H 1.396150 0.288263 0.528911 0.061 Uiso 0.25 1 calc R U P B 2
H29E H 1.466368 0.416342 0.620587 0.061 Uiso 0.25 1 calc R U P B 2
H29F H 1.333670 0.396200 0.523814 0.061 Uiso 0.25 1 calc R U P B 2
N1 N 0.6754(2) 0.2376(2) 0.6613(2) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.3669(3) 0.1733(3) 0.2719(3) 0.0353(7) Uani 1 1 d . . . . .
N3 N 0.8734(3) 0.3146(3) 0.1579(2) 0.0295(6) Uani 1 1 d . . . . .
N4 N 0.7388(2) 0.2410(2) 0.5290(2) 0.0223(6) Uani 1 1 d . . . . .
N5 N 0.4804(3) 0.2522(2) 0.8616(2) 0.0259(6) Uani 1 1 d . . . . .
N6 N 0.9678(3) 0.2378(2) 0.4698(2) 0.0264(6) Uani 1 1 d . . . . .
N7 N 0.3259(3) 0.2328(2) 0.9192(2) 0.0361(7) Uani 1 1 d . . . . .
N8 N 0.5746(3) 0.2199(2) 0.3198(2) 0.0257(6) Uani 1 1 d . . . . .
N9 N 1.1709(3) 0.3109(3) 0.5697(2) 0.0468(8) Uani 1 1 d . U . . .
N10 N 0.7945(3) 0.2519(2) 0.2566(2) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.7477(2) 0.07811(19) 0.33465(18) 0.0275(5) Uani 1 1 d . . . . .
O2 O 0.4648(2) 0.1137(2) 0.65611(18) 0.0316(5) Uani 1 1 d . . . . .
O3 O 0.6778(2) 0.1432(2) 0.81932(18) 0.0338(6) Uani 1 1 d . . . . .
O4 O 0.6395(2) 0.38232(18) 0.82409(17) 0.0272(5) Uani 1 1 d . . . . .
O5 O 0.7351(2) 0.54055(19) 0.82147(19) 0.0308(5) Uani 1 1 d . . . . .
O6 O 0.8089(2) 0.39932(18) 0.47211(17) 0.0256(5) Uani 1 1 d . . . . .
O7 O 0.8186(2) 0.54862(18) 0.62428(17) 0.0281(5) Uani 1 1 d . . . . .
V1 V 0.76932(5) 0.21679(4) 0.38505(4) 0.02066(14) Uani 1 1 d . . . . .
V2 V 0.58527(5) 0.20922(4) 0.75923(4) 0.02226(14) 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'
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
O1 V1 O6 172.46(10) . .
O1 V1 N4 97.84(11) . .
O1 V1 N6 92.35(11) . .
O1 V1 N8 95.16(11) . .
O1 V1 N10 101.34(11) . .
O6 V1 N6 83.29(10) . .
N4 V1 O6 76.08(9) . .
N4 V1 N6 89.87(10) . .
N4 V1 N8 85.13(10) . .
N4 V1 N10 160.33(10) . .
N8 V1 O6 88.81(10) . .
N8 V1 N6 171.48(10) . .
N10 V1 O6 85.12(9) . .
N10 V1 N6 93.67(10) . .
N10 V1 N8 88.81(10) . .
O4 V2 N1 76.61(9) . .
O4 V2 N5 81.05(9) . .
O2 V2 O4 134.95(11) . .
O2 V2 N1 94.58(11) . .
O2 V2 N5 92.69(11) . .
O3 V2 O4 116.22(12) . .
O3 V2 O2 108.83(13) . .
O3 V2 N1 102.31(11) . .
O3 V2 N5 98.27(11) . .
N1 V2 N5 154.61(10) . .
C8 O4 V2 122.09(19) . .
C4 O6 V1 119.57(19) . .
C6 N1 V2 136.8(2) . .
C6 N1 C10 106.6(3) . .
C10 N1 V2 115.7(2) . .
C1 N4 V1 116.19(19) . .
C6 N4 V1 136.2(2) . .
C6 N4 C1 106.9(2) . .
C22 N6 V1 130.0(2) . .
C22 N6 C26 105.9(3) . .
C26 N6 V1 123.8(2) . .
C20 N8 V1 126.1(2) . .
C20 N8 C17 104.7(3) . .
C17 N8 V1 128.5(2) . .
C14 N10 V1 129.4(2) . .
C14 N10 C2 105.4(3) . .
C2 N10 V1 125.3(2) . .
C12 N5 V2 131.1(2) . .
C16 N5 V2 122.9(2) . .
C16 N5 C12 106.0(3) . .
C14 N3 C24 106.9(3) . .
C14 N3 C15 125.2(3) . .
C24 N3 C15 127.9(3) . .
C16 N7 C18 108.0(3) . .
C16 N7 C19 126.2(3) . .
C18 N7 C19 125.9(3) . .
C20 N2 C28 107.0(3) . .
C20 N2 C9 123.9(3) . .
C28 N2 C9 129.1(3) . .
N4 C1 C4 115.5(3) . .
N4 C1 C10 107.4(3) . .
C10 C1 C4 136.9(3) . .
O6 C4 C1 112.6(3) . .
O7 C4 O6 124.5(3) . .
O7 C4 C1 122.8(3) . .
N1 C6 H6 124.3 . .
N4 C6 N1 111.5(3) . .
N4 C6 H6 124.3 . .
O4 C8 C10 111.6(3) . .
O5 C8 O4 123.7(3) . .
O5 C8 C10 124.7(3) . .
N1 C10 C1 107.6(3) . .
N1 C10 C8 113.8(3) . .
C1 C10 C8 138.5(3) . .
C22 N9 C21 107.4(3) . .
C22 N9 C23' 119.2(4) . .
C22 N9 C23 152.7(9) . .
C21 N9 C23' 133.3(4) . .
C21 N9 C23 99.8(8) . .
N5 C12 H12 125.3 . .
C18 C12 N5 109.4(3) . .
C18 C12 H12 125.3 . .
N10 C14 N3 111.3(3) . .
N10 C14 H14 124.3 . .
N3 C14 H14 124.3 . .
N5 C16 N7 110.6(3) . .
N5 C16 H16 124.7 . .
N7 C16 H16 124.7 . .
N7 C18 H18 127.0 . .
C12 C18 N7 106.0(3) . .
C12 C18 H18 127.0 . .
N8 C20 N2 111.8(3) . .
N8 C20 H20 124.1 . .
N2 C20 H20 124.1 . .
N6 C22 H22 124.4 . .
N9 C22 N6 111.3(3) . .
N9 C22 H22 124.4 . .
N3 C24 H24 126.5 . .
C2 C24 N3 106.9(3) . .
C2 C24 H24 126.5 . .
N6 C26 H26 125.8 . .
C21 C26 N6 108.3(4) . .
C21 C26 H26 125.8 . .
N2 C28 H28 127.0 . .
C17 C28 N2 106.0(3) . .
C17 C28 H28 127.0 . .
H29A C29 H29B 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
H29D C29 H29E 109.5 . .
H29D C29 H29F 109.5 . .
H29E C29 H29F 109.5 . .
C23' C29 H29A 109.5 . .
C23' C29 H29B 109.5 . .
C23' C29 H29C 109.5 . .
C23 C29 H29D 109.5 . .
C23 C29 H29E 109.5 . .
C23 C29 H29F 109.5 . .
N3 C15 H15 107.9 . .
N3 C15 C5 110.6(3) . .
N3 C15 C25 110.9(3) . .
C5 C15 H15 107.9 . .
C5 C15 C25 111.6(4) . .
C25 C15 H15 107.9 . .
N10 C2 H2 125.3 . .
C24 C2 N10 109.5(3) . .
C24 C2 H2 125.3 . .
N8 C17 H17 124.7 . .
C28 C17 N8 110.6(3) . .
C28 C17 H17 124.7 . .
N2 C9 H9 108.0 . .
N2 C9 C3 108.2(4) . .
C3 C9 H9 108.0 . .
C7 C9 N2 110.3(4) . .
C7 C9 H9 108.0 . .
C7 C9 C3 114.1(5) . .
N7 C19 H19 108.1 . .
N7 C19 C13 109.9(4) . .
N7 C19 C27 110.0(4) . .
C13 C19 H19 108.1 . .
C13 C19 C27 112.6(5) . .
C27 C19 H19 108.1 . .
C15 C5 H5A 109.5 . .
C15 C5 H5B 109.5 . .
C15 C5 H5C 109.5 . .
H5A C5 H5B 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
N9 C21 C26 107.1(3) . .
N9 C21 H21 126.5 . .
C26 C21 H21 126.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
H11D C11 H11E 109.5 . .
H11D C11 H11F 109.5 . .
H11E C11 H11F 109.5 . .
C23' C11 H11A 109.5 . .
C23' C11 H11B 109.5 . .
C23' C11 H11C 109.5 . .
C23 C11 H11D 109.5 . .
C23 C11 H11E 109.5 . .
C23 C11 H11F 109.5 . .
N9 C23' H23' 107.3 . .
C29 C23' N9 108.7(4) . .
C29 C23' H23' 107.3 . .
C11 C23' N9 108.6(4) . .
C11 C23' C29 117.2(4) . .
C11 C23' H23' 107.3 . .
C9 C3 H3A 109.5 . .
C9 C3 H3B 109.5 . .
C9 C3 H3C 109.5 . .
H3A C3 H3B 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C15 C25 H25A 109.5 . .
C15 C25 H25B 109.5 . .
C15 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C19 C13 H13A 109.5 . .
C19 C13 H13B 109.5 . .
C19 C13 H13C 109.5 . .
H13A C13 H13B 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C19 C27 H27A 109.5 . .
C19 C27 H27B 109.5 . .
C19 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C9 C7 H7A 109.5 . .
C9 C7 H7B 109.5 . .
C9 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N9 C23 H23 107.2 . .
C29 C23 N9 106.4(11) . .
C29 C23 H23 107.2 . .
C11 C23 N9 109.9(12) . .
C11 C23 C29 118.3(12) . .
C11 C23 H23 107.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.604(2) .
V1 O6 2.119(2) .
V1 N4 2.079(2) .
V1 N6 2.127(3) .
V1 N8 2.112(3) .
V1 N10 2.110(3) .
V2 O4 2.005(2) .
V2 O2 1.627(2) .
V2 O3 1.610(2) .
V2 N1 2.072(3) .
V2 N5 2.096(3) .
O4 C8 1.312(4) .
O6 C4 1.300(4) .
O7 C4 1.230(4) .
O5 C8 1.222(4) .
N1 C6 1.342(4) .
N1 C10 1.376(4) .
N4 C1 1.377(4) .
N4 C6 1.333(4) .
N6 C22 1.331(4) .
N6 C26 1.370(4) .
N8 C20 1.315(4) .
N8 C17 1.371(4) .
N10 C14 1.325(4) .
N10 C2 1.387(4) .
N5 C12 1.381(4) .
N5 C16 1.320(4) .
N3 C14 1.349(4) .
N3 C24 1.373(4) .
N3 C15 1.481(4) .
N7 C16 1.342(4) .
N7 C18 1.371(4) .
N7 C19 1.472(5) .
N2 C20 1.346(4) .
N2 C28 1.365(5) .
N2 C9 1.492(5) .
C1 C4 1.493(4) .
C1 C10 1.382(4) .
C6 H6 0.9500 .
C8 C10 1.488(4) .
N9 C22 1.327(5) .
N9 C21 1.358(6) .
N9 C23' 1.515(6) .
N9 C23 1.534(17) .
C12 H12 0.9500 .
C12 C18 1.351(5) .
C14 H14 0.9500 .
C16 H16 0.9500 .
C18 H18 0.9500 .
C20 H20 0.9500 .
C22 H22 0.9500 .
C24 H24 0.9500 .
C24 C2 1.347(5) .
C26 H26 0.9500 .
C26 C21 1.364(5) .
C28 H28 0.9500 .
C28 C17 1.345(5) .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C29 H29D 0.9800 .
C29 H29E 0.9800 .
C29 H29F 0.9800 .
C29 C23' 1.488(6) .
C29 C23 1.513(18) .
C15 H15 1.0000 .
C15 C5 1.508(5) .
C15 C25 1.524(6) .
C2 H2 0.9500 .
C17 H17 0.9500 .
C9 H9 1.0000 .
C9 C3 1.527(6) .
C9 C7 1.482(5) .
C19 H19 1.0000 .
C19 C13 1.509(7) .
C19 C27 1.512(7) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C21 H21 0.9500 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C11 H11D 0.9800 .
C11 H11E 0.9800 .
C11 H11F 0.9800 .
C11 C23' 1.469(5) .
C11 C23 1.425(17) .
C23' H23' 1.0000 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C23 H23 1.0000 .
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
V1 O6 C4 O7 179.5(2) . . . .
V1 O6 C4 C1 -0.3(3) . . . .
V1 N4 C1 C4 -2.4(3) . . . .
V1 N4 C1 C10 173.1(2) . . . .
V1 N4 C6 N1 -170.6(2) . . . .
V1 N6 C22 N9 174.7(2) . . . .
V1 N6 C26 C21 -174.7(2) . . . .
V1 N8 C20 N2 169.8(2) . . . .
V1 N8 C17 C28 -168.9(3) . . . .
V1 N10 C14 N3 179.3(2) . . . .
V1 N10 C2 C24 -178.6(3) . . . .
V2 O4 C8 O5 -179.0(2) . . . .
V2 O4 C8 C10 1.7(3) . . . .
V2 N1 C6 N4 168.3(2) . . . .
V2 N1 C10 C1 -170.7(2) . . . .
V2 N1 C10 C8 5.9(3) . . . .
V2 N5 C12 C18 178.1(2) . . . .
V2 N5 C16 N7 -178.4(2) . . . .
O4 C8 C10 N1 -4.9(4) . . . .
O4 C8 C10 C1 170.1(4) . . . .
O5 C8 C10 N1 175.8(3) . . . .
O5 C8 C10 C1 -9.2(6) . . . .
N4 C1 C4 O6 1.8(4) . . . .
N4 C1 C4 O7 -178.1(3) . . . .
N4 C1 C10 N1 -0.7(3) . . . .
N4 C1 C10 C8 -175.9(3) . . . .
N6 C26 C21 N9 -0.3(4) . . . .
N5 C12 C18 N7 0.3(4) . . . .
N3 C24 C2 N10 -1.1(5) . . . .
N2 C28 C17 N8 -1.5(5) . . . .
C1 N4 C6 N1 -0.8(4) . . . .
C4 C1 C10 N1 173.3(3) . . . .
C4 C1 C10 C8 -1.9(7) . . . .
C6 N1 C10 C1 0.3(3) . . . .
C6 N1 C10 C8 176.8(3) . . . .
C6 N4 C1 C4 -174.6(3) . . . .
C6 N4 C1 C10 0.9(3) . . . .
C10 N1 C6 N4 0.3(4) . . . .
C10 C1 C4 O6 -171.9(3) . . . .
C10 C1 C4 O7 8.3(6) . . . .
C12 N5 C16 N7 0.4(4) . . . .
C14 N10 C2 C24 0.7(4) . . . .
C14 N3 C24 C2 1.1(4) . . . .
C14 N3 C15 C5 141.8(4) . . . .
C14 N3 C15 C25 -93.9(4) . . . .
C16 N5 C12 C18 -0.4(4) . . . .
C16 N7 C18 C12 -0.1(4) . . . .
C16 N7 C19 C13 -61.1(6) . . . .
C16 N7 C19 C27 63.4(6) . . . .
C18 N7 C16 N5 -0.2(4) . . . .
C18 N7 C19 C13 117.7(5) . . . .
C18 N7 C19 C27 -117.8(4) . . . .
C20 N8 C17 C28 1.4(4) . . . .
C20 N2 C28 C17 0.9(4) . . . .
C20 N2 C9 C3 61.6(5) . . . .
C20 N2 C9 C7 -173.0(4) . . . .
C22 N6 C26 C21 -0.2(4) . . . .
C22 N9 C21 C26 0.8(4) . . . .
C22 N9 C23' C29 -119.0(4) . . . .
C22 N9 C23' C11 112.5(5) . . . .
C22 N9 C23 C29 -75.0(18) . . . .
C22 N9 C23 C11 54(2) . . . .
C24 N3 C14 N10 -0.7(4) . . . .
C24 N3 C15 C5 -40.1(5) . . . .
C24 N3 C15 C25 84.2(5) . . . .
C26 N6 C22 N9 0.8(4) . . . .
C28 N2 C20 N8 -0.1(4) . . . .
C28 N2 C9 C3 -118.5(4) . . . .
C28 N2 C9 C7 6.9(7) . . . .
C15 N3 C14 N10 177.8(3) . . . .
C15 N3 C24 C2 -177.3(3) . . . .
C2 N10 C14 N3 0.0(4) . . . .
C17 N8 C20 N2 -0.8(4) . . . .
C9 N2 C20 N8 179.9(3) . . . .
C9 N2 C28 C17 -179.0(4) . . . .
C19 N7 C16 N5 178.8(4) . . . .
C19 N7 C18 C12 -179.1(4) . . . .
C21 N9 C22 N6 -1.0(4) . . . .
C21 N9 C23' C29 58.3(6) . . . .
C21 N9 C23' C11 -70.1(6) . . . .
C21 N9 C23 C29 110.2(10) . . . .
C21 N9 C23 C11 -120.6(11) . . . .
C23' N9 C22 N6 177.0(3) . . . .
C23' N9 C21 C26 -176.8(4) . . . .
C23 N9 C22 N6 -175.6(15) . . . .
C23 N9 C21 C26 178.3(7) . . . .
