#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179732 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/28/7002819.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_7002819
loop_
_publ_author_name
'Egdal, Rune Kirk'
'Raber, Georg'
'Bond, Andrew D.'
'Hussain, Munawar'
'Espino, Maria P. B.'
'Francesconi, Kevin A.'
'McKenzie, Christine J.'
_publ_section_title
;
 Selective recognition and binding of arsenate over phosphate
;
_journal_issue                   44
_journal_name_full               'Dalton Transactions'
_journal_page_first              9718
_journal_page_last               9721
_journal_paper_doi               10.1039/b918143c
_journal_year                    2009
_chemical_formula_moiety         'C48 H49 N6 O7 P V2 +, 2(Cl O4 -)'
_chemical_formula_sum            'C48 H49 Cl2 N6 O15 P V2'
_chemical_formula_weight         1153.68
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   34.3754(12)
_cell_length_b                   34.3754(12)
_cell_length_c                   24.9569(7)
_cell_measurement_reflns_used    9617
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      2.37
_cell_volume                     25539.8(15)
_computing_cell_refinement       'SAINT v.7.06a (Bruker, 2003)'
_computing_data_collection       'APEX2 v.1.0-22 (Bruker Nonius, 2004)'
_computing_data_reduction        'SAINT v.7.06a'
_computing_molecular_graphics    'SHELXTL v.6.10'
_computing_publication_material  'SHELXTL v.6.10'
_computing_structure_refinement  'SHELXTL v.6.10'
_computing_structure_solution    'SHELXTL v.6.10 (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            40700
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.518
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v.2.10 (Sheldrick, 2003)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10692
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The SQUEEZE procedure accounts for poorly resolved solvent molecules
lying in channels along the c axis. It is possible to model several
MeOH molecules using conventional refinement, but the best wR2 is
ca 25% and the su's on the bond distances and angles of the main
complexes are ca 2 times as large.

The total of ca 1500 electrons per unit cell amounts to
ca 84 MeOH molecule per cell, which corresponds to ca 4.5 per V complex.
;
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         13547
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0770P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1339
_reflns_number_gt                10499
_reflns_number_total             13547
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b918143c.txt
_cod_data_source_block           4
_cod_original_cell_volume        25539.7(15)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7002819
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.487034(11) 0.406085(11) 0.555264(14) 0.01832(9) Uani 1 1 d . . .
V2 V 0.499104(11) 0.486464(11) 0.652468(14) 0.01880(9) Uani 1 1 d . . .
P1 P 0.415816(18) 0.388730(18) 0.64736(2) 0.02095(12) Uani 1 1 d . . .
O1 O 0.47575(5) 0.44033(5) 0.52510(6) 0.0256(3) Uani 1 1 d . . .
O2 O 0.47232(5) 0.49763(5) 0.60824(6) 0.0258(3) Uani 1 1 d . . .
O3 O 0.52549(5) 0.45228(5) 0.61394(5) 0.0197(3) Uani 1 1 d . . .
O4 O 0.43381(5) 0.37192(5) 0.60346(6) 0.0233(3) Uani 1 1 d . . .
O5 O 0.45081(5) 0.42609(5) 0.68119(6) 0.0236(3) Uani 1 1 d . . .
O6 O 0.38216(5) 0.34792(5) 0.68343(6) 0.0290(4) Uani 1 1 d . . .
O7 O 0.38436(5) 0.40616(5) 0.62550(6) 0.0275(3) Uani 1 1 d . . .
N1 N 0.54467(6) 0.42222(6) 0.50720(7) 0.0202(4) Uani 1 1 d . . .
N2 N 0.51795(6) 0.36767(6) 0.59584(7) 0.0248(4) Uani 1 1 d . . .
N3 N 0.45888(6) 0.35861(6) 0.49157(7) 0.0221(4) Uani 1 1 d . . .
N4 N 0.54422(6) 0.49353(6) 0.72321(7) 0.0221(4) Uani 1 1 d . . .
N5 N 0.56050(6) 0.54523(6) 0.63484(7) 0.0206(4) Uani 1 1 d . . .
N6 N 0.48048(6) 0.51534(6) 0.71602(7) 0.0252(4) Uani 1 1 d . . .
C1 C 0.57077(7) 0.46658(7) 0.61862(8) 0.0195(4) Uani 1 1 d . . .
C2 C 0.59803(7) 0.47703(7) 0.57281(8) 0.0207(4) Uani 1 1 d . . .
C3 C 0.64365(7) 0.49133(7) 0.57918(9) 0.0241(4) Uani 1 1 d . . .
H3A H 0.6620 0.4985 0.5481 0.029 Uiso 1 1 calc R . .
C4 C 0.66353(7) 0.49556(7) 0.62962(9) 0.0260(5) Uani 1 1 d . . .
C5 C 0.63534(7) 0.48463(8) 0.67406(9) 0.0265(5) Uani 1 1 d . . .
H5A H 0.6477 0.4870 0.7088 0.032 Uiso 1 1 calc R . .
C6 C 0.58955(7) 0.47031(7) 0.66939(8) 0.0229(4) Uani 1 1 d . . .
C7 C 0.71430(8) 0.51257(9) 0.63337(10) 0.0334(5) Uani 1 1 d . . .
C8 C 0.72820(9) 0.50784(10) 0.69026(11) 0.0436(7) Uani 1 1 d . . .
H8A H 0.7128 0.4760 0.7004 0.065 Uiso 1 1 calc R . .
H8B H 0.7200 0.5245 0.7153 0.065 Uiso 1 1 calc R . .
H8C H 0.7608 0.5200 0.6915 0.065 Uiso 1 1 calc R . .
C9 C 0.74011(9) 0.56254(10) 0.61744(13) 0.0495(7) Uani 1 1 d . . .
H9A H 0.7321 0.5659 0.5807 0.074 Uiso 1 1 calc R . .
H9B H 0.7725 0.5738 0.6196 0.074 Uiso 1 1 calc R . .
H9C H 0.7321 0.5798 0.6419 0.074 Uiso 1 1 calc R . .
C10 C 0.72669(9) 0.48540(11) 0.59490(12) 0.0471(7) Uani 1 1 d . . .
H10A H 0.7108 0.4537 0.6056 0.071 Uiso 1 1 calc R . .
H10B H 0.7592 0.4971 0.5963 0.071 Uiso 1 1 calc R . .
H10C H 0.7180 0.4881 0.5583 0.071 Uiso 1 1 calc R . .
C11 C 0.57879(7) 0.47082(7) 0.51703(8) 0.0221(4) Uani 1 1 d . . .
H11A H 0.5644 0.4894 0.5127 0.027 Uiso 1 1 calc R . .
H11B H 0.6033 0.4810 0.4904 0.027 Uiso 1 1 calc R . .
C12 C 0.56452(8) 0.39251(8) 0.51705(9) 0.0256(5) Uani 1 1 d . . .
H12A H 0.5971 0.4094 0.5091 0.031 Uiso 1 1 calc R . .
H12B H 0.5503 0.3663 0.4927 0.031 Uiso 1 1 calc R . .
C13 C 0.55752(7) 0.37633(7) 0.57432(9) 0.0241(4) Uani 1 1 d . . .
C14 C 0.58888(8) 0.36995(8) 0.60254(10) 0.0329(5) Uani 1 1 d . . .
H14A H 0.6163 0.3760 0.5862 0.039 Uiso 1 1 calc R . .
C15 C 0.57914(9) 0.35456(9) 0.65495(11) 0.0415(6) Uani 1 1 d . . .
H15A H 0.6002 0.3506 0.6755 0.050 Uiso 1 1 calc R . .
C16 C 0.53808(9) 0.34494(8) 0.67707(10) 0.0370(6) Uani 1 1 d . . .
H16A H 0.5306 0.3340 0.7127 0.044 Uiso 1 1 calc R . .
C17 C 0.50856(8) 0.35154(7) 0.64661(9) 0.0290(5) Uani 1 1 d . . .
H17A H 0.4804 0.3445 0.6618 0.035 Uiso 1 1 calc R . .
C18 C 0.52842(7) 0.41564(7) 0.45070(8) 0.0235(4) Uani 1 1 d . . .
H18A H 0.5506 0.4141 0.4268 0.028 Uiso 1 1 calc R . .
H18B H 0.5252 0.4415 0.4393 0.028 Uiso 1 1 calc R . .
C19 C 0.48391(7) 0.37299(7) 0.44602(9) 0.0233(4) Uani 1 1 d . . .
C20 C 0.46785(8) 0.35065(8) 0.39798(9) 0.0291(5) Uani 1 1 d . . .
H20A H 0.4862 0.3603 0.3669 0.035 Uiso 1 1 calc R . .
C21 C 0.42474(8) 0.31408(8) 0.39551(10) 0.0319(5) Uani 1 1 d . . .
H21A H 0.4130 0.2990 0.3625 0.038 Uiso 1 1 calc R . .
C22 C 0.39884(8) 0.29962(8) 0.44171(10) 0.0300(5) Uani 1 1 d . . .
H22A H 0.3691 0.2747 0.4408 0.036 Uiso 1 1 calc R . .
C23 C 0.41724(7) 0.32225(7) 0.48927(9) 0.0264(5) Uani 1 1 d . . .
H23A H 0.4000 0.3119 0.5212 0.032 Uiso 1 1 calc R . .
C24 C 0.56048(8) 0.46063(8) 0.71858(9) 0.0255(5) Uani 1 1 d . . .
H24A H 0.5344 0.4298 0.7163 0.031 Uiso 1 1 calc R . .
H24B H 0.5780 0.4625 0.7509 0.031 Uiso 1 1 calc R . .
C25 C 0.58263(7) 0.54067(7) 0.72528(9) 0.0273(5) Uani 1 1 d . . .
H25A H 0.6090 0.5409 0.7414 0.033 Uiso 1 1 calc R . .
H25B H 0.5745 0.5589 0.7483 0.033 Uiso 1 1 calc R . .
C26 C 0.59467(7) 0.56121(7) 0.67026(9) 0.0232(4) Uani 1 1 d . . .
C27 C 0.63753(8) 0.59521(8) 0.65677(10) 0.0323(5) Uani 1 1 d . . .
H27A H 0.6612 0.6060 0.6823 0.039 Uiso 1 1 calc R . .
C28 C 0.64533(8) 0.61302(8) 0.60581(10) 0.0336(6) Uani 1 1 d . . .
H28A H 0.6744 0.6364 0.5960 0.040 Uiso 1 1 calc R . .
C29 C 0.61042(8) 0.59653(8) 0.56896(10) 0.0296(5) Uani 1 1 d . . .
H29A H 0.6152 0.6084 0.5336 0.036 Uiso 1 1 calc R . .
C30 C 0.56866(8) 0.56257(7) 0.58477(9) 0.0248(5) Uani 1 1 d . . .
H30A H 0.5448 0.5509 0.5596 0.030 Uiso 1 1 calc R . .
C31 C 0.51587(8) 0.48395(8) 0.77158(9) 0.0284(5) Uani 1 1 d . . .
H31A H 0.5350 0.4941 0.8040 0.034 Uiso 1 1 calc R . .
H31B H 0.4949 0.4512 0.7747 0.034 Uiso 1 1 calc R . .
C32 C 0.48954(7) 0.50844(7) 0.76715(9) 0.0267(5) Uani 1 1 d . . .
C33 C 0.47480(8) 0.52218(8) 0.81100(10) 0.0363(6) Uani 1 1 d . . .
H33A H 0.4813 0.5170 0.8464 0.044 Uiso 1 1 calc R . .
C34 C 0.45027(9) 0.54370(9) 0.80240(11) 0.0414(7) Uani 1 1 d . . .
H34A H 0.4396 0.5531 0.8320 0.050 Uiso 1 1 calc R . .
C35 C 0.44148(9) 0.55142(8) 0.75075(12) 0.0408(6) Uani 1 1 d . . .
H35A H 0.4252 0.5666 0.7443 0.049 Uiso 1 1 calc R . .
C36 C 0.45683(8) 0.53664(8) 0.70840(11) 0.0323(5) Uani 1 1 d . . .
H36A H 0.4505 0.5417 0.6728 0.039 Uiso 1 1 calc R . .
C37 C 0.39513(9) 0.31905(8) 0.70849(10) 0.0357(6) Uani 1 1 d . . .
C38 C 0.42288(10) 0.33392(11) 0.75268(11) 0.0467(7) Uani 1 1 d . . .
H38A H 0.4341 0.3635 0.7662 0.056 Uiso 1 1 calc R . .
C39 C 0.43393(14) 0.30418(15) 0.77678(15) 0.0737(12) Uani 1 1 d . . .
H39A H 0.4535 0.3138 0.8068 0.088 Uiso 1 1 calc R . .
C40 C 0.41692(19) 0.26130(17) 0.7578(2) 0.0936(18) Uani 1 1 d . . .
H40A H 0.4245 0.2413 0.7748 0.112 Uiso 1 1 calc R . .
C41 C 0.38890(18) 0.24723(13) 0.7142(2) 0.0863(15) Uani 1 1 d . . .
H41A H 0.3773 0.2175 0.7012 0.104 Uiso 1 1 calc R . .
C42 C 0.37717(12) 0.27601(10) 0.68855(14) 0.0590(9) Uani 1 1 d . . .
H42A H 0.3576 0.2663 0.6585 0.071 Uiso 1 1 calc R . .
C43 C 0.35214(7) 0.38893(7) 0.58458(9) 0.0248(5) Uani 1 1 d . . .
C44 C 0.33850(8) 0.41839(8) 0.56599(10) 0.0338(5) Uani 1 1 d . . .
H44A H 0.3513 0.4479 0.5801 0.041 Uiso 1 1 calc R . .
C45 C 0.30575(9) 0.40373(10) 0.52625(11) 0.0411(6) Uani 1 1 d . . .
H45A H 0.2959 0.4233 0.5132 0.049 Uiso 1 1 calc R . .
C46 C 0.28753(8) 0.36088(10) 0.50569(11) 0.0403(6) Uani 1 1 d . . .
H46A H 0.2653 0.3512 0.4785 0.048 Uiso 1 1 calc R . .
C47 C 0.30149(8) 0.33172(9) 0.52454(10) 0.0333(5) Uani 1 1 d . . .
H47A H 0.2889 0.3023 0.5101 0.040 Uiso 1 1 calc R . .
C48 C 0.33403(7) 0.34563(8) 0.56467(9) 0.0271(5) Uani 1 1 d . . .
H48A H 0.3436 0.3259 0.5781 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.45674(2) 0.40798(3) 0.88924(3) 0.04660(18) Uani 0.70 1 d PD A 1
O8 O 0.42796(7) 0.40923(8) 0.84891(9) 0.0643(6) Uani 0.70 1 d PD A 1
O9 O 0.49528(12) 0.41144(15) 0.86111(15) 0.0703(11) Uani 0.70 1 d PD A 1
O10 O 0.43689(14) 0.36920(17) 0.9190(2) 0.102(2) Uani 0.70 1 d PD A 1
O11 O 0.47457(16) 0.44704(17) 0.9220(2) 0.1064(17) Uani 0.70 1 d PD A 1
Cl1A Cl 0.45674(2) 0.40798(3) 0.88924(3) 0.04660(18) Uani 0.30 1 d PD B 2
O8A O 0.42796(7) 0.40923(8) 0.84891(9) 0.0643(6) Uani 0.30 1 d PD B 2
O9A O 0.4986(2) 0.4418(3) 0.8899(4) 0.107(5) Uani 0.30 1 d PD B 2
O10A O 0.4534(4) 0.3639(3) 0.8864(4) 0.093(4) Uani 0.30 1 d PD B 2
O11A O 0.4334(4) 0.4051(4) 0.9389(3) 0.106(4) Uani 0.30 1 d PD B 2
Cl2 Cl 0.47311(2) 0.67801(2) 0.72796(3) 0.04325(17) Uani 1 1 d D . .
O12 O 0.45296(10) 0.70540(10) 0.73447(12) 0.0864(8) Uani 1 1 d D . .
O13 O 0.51762(8) 0.70538(8) 0.70929(10) 0.0734(7) Uani 1 1 d D . .
O14 O 0.47392(10) 0.65920(8) 0.77865(9) 0.0821(8) Uani 1 1 d D . .
O15 O 0.44807(8) 0.64270(8) 0.69060(9) 0.0705(7) Uani 1 1 d 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O1 V1 O4 103.13(7) . . ?
O1 V1 O3 93.72(7) . . ?
O4 V1 O3 94.03(6) . . ?
O1 V1 N3 91.62(7) . . ?
O4 V1 N3 93.83(6) . . ?
O3 V1 N3 169.25(6) . . ?
O1 V1 N1 94.55(7) . . ?
O4 V1 N1 160.68(6) . . ?
O3 V1 N1 92.53(6) . . ?
N3 V1 N1 77.73(7) . . ?
O1 V1 N2 168.56(7) . . ?
O4 V1 N2 87.02(6) . . ?
O3 V1 N2 80.13(6) . . ?
N3 V1 N2 92.97(7) . . ?
N1 V1 N2 76.23(7) . . ?
O2 V2 O5 102.35(7) . . ?
O2 V2 O3 106.65(7) . . ?
O5 V2 O3 87.12(6) . . ?
O2 V2 N5 92.66(7) . . ?
O5 V2 N5 164.79(7) . . ?
O3 V2 N5 86.19(6) . . ?
O2 V2 N6 93.36(8) . . ?
O5 V2 N6 86.03(6) . . ?
O3 V2 N6 159.82(7) . . ?
N5 V2 N6 95.67(7) . . ?
O2 V2 N4 161.65(7) . . ?
O5 V2 N4 90.03(6) . . ?
O3 V2 N4 87.25(6) . . ?
N5 V2 N4 76.02(7) . . ?
N6 V2 N4 73.80(7) . . ?
O5 P1 O4 115.38(9) . . ?
O5 P1 O7 106.14(8) . . ?
O4 P1 O7 112.69(9) . . ?
O5 P1 O6 110.87(9) . . ?
O4 P1 O6 109.42(9) . . ?
O7 P1 O6 101.43(9) . . ?
C1 O3 V2 119.93(12) . . ?
C1 O3 V1 120.27(12) . . ?
V2 O3 V1 118.34(7) . . ?
P1 O4 V1 129.80(9) . . ?
P1 O5 V2 124.73(9) . . ?
C37 O6 P1 121.67(14) . . ?
C43 O7 P1 129.81(14) . . ?
C18 N1 C12 108.28(16) . . ?
C18 N1 C11 110.31(16) . . ?
C12 N1 C11 111.12(16) . . ?
C18 N1 V1 105.24(12) . . ?
C12 N1 V1 114.07(13) . . ?
C11 N1 V1 107.65(12) . . ?
C13 N2 C17 117.99(19) . . ?
C13 N2 V1 113.69(14) . . ?
C17 N2 V1 124.19(15) . . ?
C23 N3 C19 119.05(18) . . ?
C23 N3 V1 127.24(15) . . ?
C19 N3 V1 112.46(13) . . ?
C31 N4 C25 109.84(17) . . ?
C31 N4 C24 110.36(17) . . ?
C25 N4 C24 111.15(17) . . ?
C31 N4 V2 105.69(13) . . ?
C25 N4 V2 109.11(13) . . ?
C24 N4 V2 110.54(13) . . ?
C26 N5 C30 118.69(19) . . ?
C26 N5 V2 120.21(14) . . ?
C30 N5 V2 120.10(14) . . ?
C36 N6 C32 118.5(2) . . ?
C36 N6 V2 123.32(16) . . ?
C32 N6 V2 117.89(15) . . ?
O3 C1 C6 119.67(18) . . ?
O3 C1 C2 120.65(18) . . ?
C6 C1 C2 119.68(19) . . ?
C3 C2 C1 118.97(19) . . ?
C3 C2 C11 119.30(18) . . ?
C1 C2 C11 121.65(18) . . ?
C2 C3 C4 122.7(2) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C5 C4 C3 116.6(2) . . ?
C5 C4 C7 123.8(2) . . ?
C3 C4 C7 119.6(2) . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C1 C6 C5 119.6(2) . . ?
C1 C6 C24 119.46(19) . . ?
C5 C6 C24 120.89(19) . . ?
C8 C7 C9 108.7(2) . . ?
C8 C7 C10 108.5(2) . . ?
C9 C7 C10 109.6(2) . . ?
C8 C7 C4 111.7(2) . . ?
C9 C7 C4 108.6(2) . . ?
C10 C7 C4 109.6(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 C2 110.49(16) . . ?
N1 C11 H11A 109.6 . . ?
C2 C11 H11A 109.6 . . ?
N1 C11 H11B 109.6 . . ?
C2 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
N1 C12 C13 111.23(17) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
N2 C13 C14 122.5(2) . . ?
N2 C13 C12 114.54(19) . . ?
C14 C13 C12 122.9(2) . . ?
C15 C14 C13 118.6(2) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C14 C15 C16 119.1(2) . . ?
C14 C15 H15A 120.4 . . ?
C16 C15 H15A 120.4 . . ?
C17 C16 C15 119.1(2) . . ?
C17 C16 H16A 120.5 . . ?
C15 C16 H16A 120.5 . . ?
N2 C17 C16 122.7(2) . . ?
N2 C17 H17A 118.7 . . ?
C16 C17 H17A 118.7 . . ?
N1 C18 C19 110.04(17) . . ?
N1 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N1 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N3 C19 C20 121.2(2) . . ?
N3 C19 C18 116.09(18) . . ?
C20 C19 C18 122.6(2) . . ?
C19 C20 C21 119.5(2) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C22 119.5(2) . . ?
C20 C21 H21A 120.3 . . ?
C22 C21 H21A 120.3 . . ?
C23 C22 C21 118.6(2) . . ?
C23 C22 H22A 120.7 . . ?
C21 C22 H22A 120.7 . . ?
N3 C23 C22 122.0(2) . . ?
N3 C23 H23A 119.0 . . ?
C22 C23 H23A 119.0 . . ?
N4 C24 C6 110.63(17) . . ?
N4 C24 H24A 109.5 . . ?
C6 C24 H24A 109.5 . . ?
N4 C24 H24B 109.5 . . ?
C6 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
N4 C25 C26 111.35(17) . . ?
N4 C25 H25A 109.4 . . ?
C26 C25 H25A 109.4 . . ?
N4 C25 H25B 109.4 . . ?
C26 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
N5 C26 C27 121.7(2) . . ?
N5 C26 C25 115.35(19) . . ?
C27 C26 C25 122.9(2) . . ?
C28 C27 C26 119.1(2) . . ?
C28 C27 H27A 120.4 . . ?
C26 C27 H27A 120.4 . . ?
C27 C28 C29 119.6(2) . . ?
C27 C28 H28A 120.2 . . ?
C29 C28 H28A 120.2 . . ?
C30 C29 C28 118.5(2) . . ?
C30 C29 H29A 120.7 . . ?
C28 C29 H29A 120.7 . . ?
N5 C30 C29 122.4(2) . . ?
N5 C30 H30A 118.8 . . ?
C29 C30 H30A 118.8 . . ?
N4 C31 C32 109.02(18) . . ?
N4 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
N4 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
N6 C32 C33 121.8(2) . . ?
N6 C32 C31 114.61(19) . . ?
C33 C32 C31 123.6(2) . . ?
C32 C33 C34 118.9(2) . . ?
C32 C33 H33A 120.6 . . ?
C34 C33 H33A 120.6 . . ?
C35 C34 C33 119.8(2) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C34 C35 C36 118.8(2) . . ?
C34 C35 H35A 120.6 . . ?
C36 C35 H35A 120.6 . . ?
N6 C36 C35 122.2(2) . . ?
N6 C36 H36A 118.9 . . ?
C35 C36 H36A 118.9 . . ?
C38 C37 C42 122.8(3) . . ?
C38 C37 O6 119.6(2) . . ?
C42 C37 O6 117.5(3) . . ?
C37 C38 C39 117.7(3) . . ?
C37 C38 H38A 121.1 . . ?
C39 C38 H38A 121.1 . . ?
C40 C39 C38 120.9(4) . . ?
C40 C39 H39A 119.5 . . ?
C38 C39 H39A 119.5 . . ?
C39 C40 C41 120.0(3) . . ?
C39 C40 H40A 120.0 . . ?
C41 C40 H40A 120.0 . . ?
C40 C41 C42 121.0(4) . . ?
C40 C41 H41A 119.5 . . ?
C42 C41 H41A 119.5 . . ?
C37 C42 C41 117.5(4) . . ?
C37 C42 H42A 121.3 . . ?
C41 C42 H42A 121.3 . . ?
C48 C43 C44 121.9(2) . . ?
C48 C43 O7 123.4(2) . . ?
C44 C43 O7 114.7(2) . . ?
C43 C44 C45 118.7(2) . . ?
C43 C44 H44A 120.7 . . ?
C45 C44 H44A 120.7 . . ?
C46 C45 C44 120.3(2) . . ?
C46 C45 H45A 119.8 . . ?
C44 C45 H45A 119.8 . . ?
C45 C46 C47 120.5(2) . . ?
C45 C46 H46A 119.8 . . ?
C47 C46 H46A 119.8 . . ?
C46 C47 C48 120.1(2) . . ?
C46 C47 H47A 119.9 . . ?
C48 C47 H47A 119.9 . . ?
C43 C48 C47 118.5(2) . . ?
C43 C48 H48A 120.7 . . ?
C47 C48 H48A 120.7 . . ?
O10 Cl1 O11 112.1(3) . . ?
O10 Cl1 O8 113.3(2) . . ?
O11 Cl1 O8 110.8(2) . . ?
O10 Cl1 O9 109.4(3) . . ?
O11 Cl1 O9 104.8(3) . . ?
O8 Cl1 O9 105.93(18) . . ?
O13 Cl2 O14 109.48(17) . . ?
O13 Cl2 O15 109.99(15) . . ?
O14 Cl2 O15 109.50(15) . . ?
O13 Cl2 O12 108.55(17) . . ?
O14 Cl2 O12 108.84(17) . . ?
O15 Cl2 O12 110.44(17) . . ?
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 O1 1.5998(15) . ?
V1 O4 2.0062(14) . ?
V1 O3 2.0770(14) . ?
V1 N3 2.1325(17) . ?
V1 N1 2.1385(17) . ?
V1 N2 2.3024(18) . ?
V2 O2 1.6022(15) . ?
V2 O5 2.0326(15) . ?
V2 O3 2.0478(14) . ?
V2 N5 2.1132(17) . ?
V2 N6 2.1323(18) . ?
V2 N4 2.2813(18) . ?
P1 O5 1.5049(16) . ?
P1 O4 1.5080(15) . ?
P1 O7 1.5729(16) . ?
P1 O6 1.5792(15) . ?
O3 C1 1.383(2) . ?
O6 C37 1.420(3) . ?
O7 C43 1.401(3) . ?
N1 C18 1.492(3) . ?
N1 C12 1.505(3) . ?
N1 C11 1.506(3) . ?
N2 C13 1.350(3) . ?
N2 C17 1.356(3) . ?
N3 C23 1.351(3) . ?
N3 C19 1.361(3) . ?
N4 C31 1.481(3) . ?
N4 C25 1.494(3) . ?
N4 C24 1.496(3) . ?
N5 C26 1.348(3) . ?
N5 C30 1.352(3) . ?
N6 C36 1.352(3) . ?
N6 C32 1.362(3) . ?
C1 C6 1.398(3) . ?
C1 C2 1.406(3) . ?
C2 C3 1.398(3) . ?
C2 C11 1.510(3) . ?
C3 C4 1.405(3) . ?
C3 H3A 0.950 . ?
C4 C5 1.395(3) . ?
C4 C7 1.542(3) . ?
C5 C6 1.400(3) . ?
C5 H5A 0.950 . ?
C6 C24 1.511(3) . ?
C7 C8 1.532(4) . ?
C7 C9 1.540(4) . ?
C7 C10 1.541(4) . ?
C8 H8A 0.980 . ?
C8 H8B 0.980 . ?
C8 H8C 0.980 . ?
C9 H9A 0.980 . ?
C9 H9B 0.980 . ?
C9 H9C 0.980 . ?
C10 H10A 0.980 . ?
C10 H10B 0.980 . ?
C10 H10C 0.980 . ?
C11 H11A 0.990 . ?
C11 H11B 0.990 . ?
C12 C13 1.509(3) . ?
C12 H12A 0.990 . ?
C12 H12B 0.990 . ?
C13 C14 1.394(3) . ?
C14 C15 1.388(4) . ?
C14 H14A 0.950 . ?
C15 C16 1.393(4) . ?
C15 H15A 0.950 . ?
C16 C17 1.375(3) . ?
C16 H16A 0.950 . ?
C17 H17A 0.950 . ?
C18 C19 1.504(3) . ?
C18 H18A 0.990 . ?
C18 H18B 0.990 . ?
C19 C20 1.381(3) . ?
C20 C21 1.385(3) . ?
C20 H20A 0.950 . ?
C21 C22 1.388(3) . ?
C21 H21A 0.950 . ?
C22 C23 1.387(3) . ?
C22 H22A 0.950 . ?
C23 H23A 0.950 . ?
C24 H24A 0.990 . ?
C24 H24B 0.990 . ?
C25 C26 1.504(3) . ?
C25 H25A 0.990 . ?
C25 H25B 0.990 . ?
C26 C27 1.389(3) . ?
C27 C28 1.379(3) . ?
C27 H27A 0.950 . ?
C28 C29 1.388(4) . ?
C28 H28A 0.950 . ?
C29 C30 1.380(3) . ?
C29 H29A 0.950 . ?
C30 H30A 0.950 . ?
C31 C32 1.517(3) . ?
C31 H31A 0.990 . ?
C31 H31B 0.990 . ?
C32 C33 1.384(3) . ?
C33 C34 1.388(4) . ?
C33 H33A 0.950 . ?
C34 C35 1.380(4) . ?
C34 H34A 0.950 . ?
C35 C36 1.386(3) . ?
C35 H35A 0.950 . ?
C36 H36A 0.950 . ?
C37 C38 1.378(4) . ?
C37 C42 1.380(4) . ?
C38 C39 1.393(4) . ?
C38 H38A 0.950 . ?
C39 C40 1.370(6) . ?
C39 H39A 0.950 . ?
C40 C41 1.371(7) . ?
C40 H40A 0.950 . ?
C41 C42 1.396(5) . ?
C41 H41A 0.950 . ?
C42 H42A 0.950 . ?
C43 C48 1.387(3) . ?
C43 C44 1.391(3) . ?
C44 C45 1.392(4) . ?
C44 H44A 0.950 . ?
C45 C46 1.379(4) . ?
C45 H45A 0.950 . ?
C46 C47 1.392(4) . ?
C46 H46A 0.950 . ?
C47 C48 1.396(3) . ?
C47 H47A 0.950 . ?
C48 H48A 0.950 . ?
Cl1 O10 1.373(3) . ?
Cl1 O11 1.422(4) . ?
Cl1 O8 1.427(2) . ?
Cl1 O9 1.451(3) . ?
Cl2 O13 1.416(2) . ?
Cl2 O14 1.427(2) . ?
Cl2 O15 1.428(2) . ?
Cl2 O12 1.430(2) . ?
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 V2 O3 C1 127.86(14) . . . . ?
O5 V2 O3 C1 -130.11(14) . . . . ?
N5 V2 O3 C1 36.22(14) . . . . ?
N6 V2 O3 C1 -59.9(2) . . . . ?
N4 V2 O3 C1 -39.94(14) . . . . ?
O2 V2 O3 V1 -38.42(9) . . . . ?
O5 V2 O3 V1 63.61(8) . . . . ?
N5 V2 O3 V1 -130.06(8) . . . . ?
N6 V2 O3 V1 133.86(17) . . . . ?
N4 V2 O3 V1 153.77(8) . . . . ?
O1 V1 O3 C1 -116.87(14) . . . . ?
O4 V1 O3 C1 139.67(14) . . . . ?
N3 V1 O3 C1 2.7(4) . . . . ?
N1 V1 O3 C1 -22.14(14) . . . . ?
N2 V1 O3 C1 53.41(14) . . . . ?
O1 V1 O3 V2 49.37(9) . . . . ?
O4 V1 O3 V2 -54.09(8) . . . . ?
N3 V1 O3 V2 169.0(3) . . . . ?
N1 V1 O3 V2 144.10(8) . . . . ?
N2 V1 O3 V2 -140.35(9) . . . . ?
O5 P1 O4 V1 -38.48(15) . . . . ?
O7 P1 O4 V1 83.65(13) . . . . ?
O6 P1 O4 V1 -164.31(11) . . . . ?
O1 V1 O4 P1 -59.28(13) . . . . ?
O3 V1 O4 P1 35.50(12) . . . . ?
N3 V1 O4 P1 -151.84(12) . . . . ?
N1 V1 O4 P1 145.06(16) . . . . ?
N2 V1 O4 P1 115.38(12) . . . . ?
O4 P1 O5 V2 58.19(13) . . . . ?
O7 P1 O5 V2 -67.38(12) . . . . ?
O6 P1 O5 V2 -176.72(9) . . . . ?
O2 V2 O5 P1 40.14(12) . . . . ?
O3 V2 O5 P1 -66.28(11) . . . . ?
N5 V2 O5 P1 -130.3(2) . . . . ?
N6 V2 O5 P1 132.71(11) . . . . ?
N4 V2 O5 P1 -153.53(11) . . . . ?
O5 P1 O6 C37 -72.87(19) . . . . ?
O4 P1 O6 C37 55.5(2) . . . . ?
O7 P1 O6 C37 174.75(18) . . . . ?
O5 P1 O7 C43 166.38(17) . . . . ?
O4 P1 O7 C43 39.2(2) . . . . ?
O6 P1 O7 C43 -77.72(19) . . . . ?
O1 V1 N1 C18 -54.09(13) . . . . ?
O4 V1 N1 C18 102.2(2) . . . . ?
O3 V1 N1 C18 -148.03(13) . . . . ?
N3 V1 N1 C18 36.58(12) . . . . ?
N2 V1 N1 C18 132.77(13) . . . . ?
O1 V1 N1 C12 -172.63(14) . . . . ?
O4 V1 N1 C12 -16.4(3) . . . . ?
O3 V1 N1 C12 93.44(14) . . . . ?
N3 V1 N1 C12 -81.96(14) . . . . ?
N2 V1 N1 C12 14.24(13) . . . . ?
O1 V1 N1 C11 63.57(13) . . . . ?
O4 V1 N1 C11 -140.18(18) . . . . ?
O3 V1 N1 C11 -30.37(13) . . . . ?
N3 V1 N1 C11 154.24(13) . . . . ?
N2 V1 N1 C11 -109.57(13) . . . . ?
O1 V1 N2 C13 -31.5(4) . . . . ?
O4 V1 N2 C13 175.70(15) . . . . ?
O3 V1 N2 C13 -89.68(15) . . . . ?
N3 V1 N2 C13 82.01(15) . . . . ?
N1 V1 N2 C13 5.41(14) . . . . ?
O1 V1 N2 C17 125.1(4) . . . . ?
O4 V1 N2 C17 -27.71(18) . . . . ?
O3 V1 N2 C17 66.91(18) . . . . ?
N3 V1 N2 C17 -121.40(18) . . . . ?
N1 V1 N2 C17 162.01(19) . . . . ?
O1 V1 N3 C23 -97.87(18) . . . . ?
O4 V1 N3 C23 5.41(18) . . . . ?
O3 V1 N3 C23 142.3(3) . . . . ?
N1 V1 N3 C23 167.83(19) . . . . ?
N2 V1 N3 C23 92.61(18) . . . . ?
O1 V1 N3 C19 69.11(15) . . . . ?
O4 V1 N3 C19 172.39(14) . . . . ?
O3 V1 N3 C19 -50.7(4) . . . . ?
N1 V1 N3 C19 -25.19(14) . . . . ?
N2 V1 N3 C19 -100.41(14) . . . . ?
O2 V2 N4 C31 83.4(3) . . . . ?
O5 V2 N4 C31 -49.50(13) . . . . ?
O3 V2 N4 C31 -136.61(13) . . . . ?
N5 V2 N4 C31 136.63(14) . . . . ?
N6 V2 N4 C31 36.36(13) . . . . ?
O2 V2 N4 C25 -34.7(3) . . . . ?
O5 V2 N4 C25 -167.57(13) . . . . ?
O3 V2 N4 C25 105.32(13) . . . . ?
N5 V2 N4 C25 18.56(13) . . . . ?
N6 V2 N4 C25 -81.70(14) . . . . ?
O2 V2 N4 C24 -157.2(2) . . . . ?
O5 V2 N4 C24 69.91(13) . . . . ?
O3 V2 N4 C24 -17.20(13) . . . . ?
N5 V2 N4 C24 -103.96(14) . . . . ?
N6 V2 N4 C24 155.77(14) . . . . ?
O2 V2 N5 C26 161.51(16) . . . . ?
O5 V2 N5 C26 -27.9(3) . . . . ?
O3 V2 N5 C26 -91.98(16) . . . . ?
N6 V2 N5 C26 67.86(16) . . . . ?
N4 V2 N5 C26 -3.87(15) . . . . ?
O2 V2 N5 C30 -30.01(16) . . . . ?
O5 V2 N5 C30 140.6(2) . . . . ?
O3 V2 N5 C30 76.51(16) . . . . ?
N6 V2 N5 C30 -123.65(16) . . . . ?
N4 V2 N5 C30 164.62(17) . . . . ?
O2 V2 N6 C36 -4.23(18) . . . . ?
O5 V2 N6 C36 -106.39(18) . . . . ?
O3 V2 N6 C36 -176.83(17) . . . . ?
N5 V2 N6 C36 88.78(18) . . . . ?
N4 V2 N6 C36 162.43(19) . . . . ?
O2 V2 N6 C32 169.86(16) . . . . ?
O5 V2 N6 C32 67.70(15) . . . . ?
O3 V2 N6 C32 -2.7(3) . . . . ?
N5 V2 N6 C32 -97.13(16) . . . . ?
N4 V2 N6 C32 -23.48(15) . . . . ?
V2 O3 C1 C6 57.1(2) . . . . ?
V1 O3 C1 C6 -136.84(16) . . . . ?
V2 O3 C1 C2 -123.41(17) . . . . ?
V1 O3 C1 C2 42.6(2) . . . . ?
O3 C1 C2 C3 -179.94(18) . . . . ?
C6 C1 C2 C3 -0.5(3) . . . . ?
O3 C1 C2 C11 -3.3(3) . . . . ?
C6 C1 C2 C11 176.19(19) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
C11 C2 C3 C4 -176.5(2) . . . . ?
C2 C3 C4 C5 0.1(3) . . . . ?
C2 C3 C4 C7 -178.6(2) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C7 C4 C5 C6 178.4(2) . . . . ?
O3 C1 C6 C5 179.77(18) . . . . ?
C2 C1 C6 C5 0.3(3) . . . . ?
O3 C1 C6 C24 -2.7(3) . . . . ?
C2 C1 C6 C24 177.83(19) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C24 -177.4(2) . . . . ?
C5 C4 C7 C8 10.4(3) . . . . ?
C3 C4 C7 C8 -171.0(2) . . . . ?
C5 C4 C7 C9 -109.6(3) . . . . ?
C3 C4 C7 C9 69.1(3) . . . . ?
C5 C4 C7 C10 130.7(2) . . . . ?
C3 C4 C7 C10 -50.6(3) . . . . ?
C18 N1 C11 C2 -175.53(17) . . . . ?
C12 N1 C11 C2 -55.4(2) . . . . ?
V1 N1 C11 C2 70.15(17) . . . . ?
C3 C2 C11 N1 115.5(2) . . . . ?
C1 C2 C11 N1 -61.2(2) . . . . ?
C18 N1 C12 C13 -147.61(18) . . . . ?
C11 N1 C12 C13 91.1(2) . . . . ?
V1 N1 C12 C13 -30.8(2) . . . . ?
C17 N2 C13 C14 -1.0(3) . . . . ?
V1 N2 C13 C14 157.14(18) . . . . ?
C17 N2 C13 C12 177.82(19) . . . . ?
V1 N2 C13 C12 -24.0(2) . . . . ?
N1 C12 C13 N2 36.2(3) . . . . ?
N1 C12 C13 C14 -145.0(2) . . . . ?
N2 C13 C14 C15 -0.7(3) . . . . ?
C12 C13 C14 C15 -179.4(2) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C13 N2 C17 C16 1.8(3) . . . . ?
V1 N2 C17 C16 -153.85(19) . . . . ?
C15 C16 C17 N2 -0.9(4) . . . . ?
C12 N1 C18 C19 79.0(2) . . . . ?
C11 N1 C18 C19 -159.25(17) . . . . ?
V1 N1 C18 C19 -43.40(18) . . . . ?
C23 N3 C19 C20 -1.2(3) . . . . ?
V1 N3 C19 C20 -169.38(17) . . . . ?
C23 N3 C19 C18 175.47(19) . . . . ?
V1 N3 C19 C18 7.3(2) . . . . ?
N1 C18 C19 N3 25.0(2) . . . . ?
N1 C18 C19 C20 -158.3(2) . . . . ?
N3 C19 C20 C21 2.8(3) . . . . ?
C18 C19 C20 C21 -173.7(2) . . . . ?
C19 C20 C21 C22 -1.9(4) . . . . ?
C20 C21 C22 C23 -0.5(3) . . . . ?
C19 N3 C23 C22 -1.3(3) . . . . ?
V1 N3 C23 C22 164.94(17) . . . . ?
C21 C22 C23 N3 2.1(3) . . . . ?
C31 N4 C24 C6 -179.83(17) . . . . ?
C25 N4 C24 C6 -57.7(2) . . . . ?
V2 N4 C24 C6 63.62(19) . . . . ?
C1 C6 C24 N4 -63.5(3) . . . . ?
C5 C6 C24 N4 114.0(2) . . . . ?
C31 N4 C25 C26 -145.33(19) . . . . ?
C24 N4 C25 C26 92.2(2) . . . . ?
V2 N4 C25 C26 -29.9(2) . . . . ?
C30 N5 C26 C27 0.9(3) . . . . ?
V2 N5 C26 C27 169.50(16) . . . . ?
C30 N5 C26 C25 179.08(19) . . . . ?
V2 N5 C26 C25 -12.3(2) . . . . ?
N4 C25 C26 N5 28.7(3) . . . . ?
N4 C25 C26 C27 -153.1(2) . . . . ?
N5 C26 C27 C28 -0.1(3) . . . . ?
C25 C26 C27 C28 -178.2(2) . . . . ?
C26 C27 C28 C29 -0.4(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C26 N5 C30 C29 -1.2(3) . . . . ?
V2 N5 C30 C29 -169.86(17) . . . . ?
C28 C29 C30 N5 0.7(3) . . . . ?
C25 N4 C31 C32 72.9(2) . . . . ?
C24 N4 C31 C32 -164.17(18) . . . . ?
V2 N4 C31 C32 -44.64(19) . . . . ?
C36 N6 C32 C33 0.7(3) . . . . ?
V2 N6 C32 C33 -173.65(17) . . . . ?
C36 N6 C32 C31 179.5(2) . . . . ?
V2 N6 C32 C31 5.1(2) . . . . ?
N4 C31 C32 N6 28.5(3) . . . . ?
N4 C31 C32 C33 -152.8(2) . . . . ?
N6 C32 C33 C34 -0.3(3) . . . . ?
C31 C32 C33 C34 -178.9(2) . . . . ?
C32 C33 C34 C35 -0.7(4) . . . . ?
C33 C34 C35 C36 1.1(4) . . . . ?
C32 N6 C36 C35 -0.3(3) . . . . ?
V2 N6 C36 C35 173.79(18) . . . . ?
C34 C35 C36 N6 -0.7(4) . . . . ?
P1 O6 C37 C38 74.6(3) . . . . ?
P1 O6 C37 C42 -108.6(2) . . . . ?
C42 C37 C38 C39 1.9(4) . . . . ?
O6 C37 C38 C39 178.5(2) . . . . ?
C37 C38 C39 C40 -1.4(5) . . . . ?
C38 C39 C40 C41 0.6(5) . . . . ?
C39 C40 C41 C42 -0.1(6) . . . . ?
C38 C37 C42 C41 -1.5(4) . . . . ?
O6 C37 C42 C41 -178.2(3) . . . . ?
C40 C41 C42 C37 0.6(5) . . . . ?
P1 O7 C43 C48 17.4(3) . . . . ?
P1 O7 C43 C44 -164.21(17) . . . . ?
C48 C43 C44 C45 -0.1(3) . . . . ?
O7 C43 C44 C45 -178.4(2) . . . . ?
C43 C44 C45 C46 -0.4(4) . . . . ?
C44 C45 C46 C47 0.3(4) . . . . ?
C45 C46 C47 C48 0.2(4) . . . . ?
C44 C43 C48 C47 0.6(3) . . . . ?
O7 C43 C48 C47 178.79(19) . . . . ?
C46 C47 C48 C43 -0.6(3) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 -0.010 1172.9 505.6
2 0.333 0.667 0.169 1166.8 505.3
3 0.667 0.333 0.836 1166.8 505.3
