#------------------------------------------------------------------------------
#$Date: 2019-11-23 09:53:54 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232789 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/81/4348139.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_4348139
loop_
_publ_author_name
'Dragancea, Diana'
'Talmaci, Natalia'
'Shova, Sergiu'
'Novitchi, Ghenadie'
'Darvasiová, Denisa'
'Rapta, Peter'
'Breza, Martin'
'Galanski, Markus'
'Kož\?íšek, Jozef'
'Martins, Nuno M. R.'
'Martins, Luísa M D R S'
'Pombeiro, Armando J. L.'
'Arion, Vladimir B.'
_publ_section_title
;
 Vanadium(V) Complexes with Substituted
 1,5-bis(2-hydroxybenzaldehyde)carbohydrazones and Their Use As Catalyst
 Precursors in Oxidation of Cyclohexane.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9187
_journal_page_last               9203
_journal_paper_doi               10.1021/acs.inorgchem.6b01011
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety
'C32.75 H23.5 Cl8 N8 O15 V4, 0.75(H2 O), 3.55(C H4 O)'
_chemical_formula_sum            'C36.3 H39.2 Cl8 N8 O19.3 V4'
_chemical_formula_weight         1383.72
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-03-07
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                104.222(4)
_cell_angle_beta                 91.701(3)
_cell_angle_gamma                103.923(4)
_cell_formula_units_Z            2
_cell_length_a                   12.4787(15)
_cell_length_b                   14.6106(15)
_cell_length_c                   15.592(2)
_cell_measurement_reflns_used    3916
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.413
_cell_measurement_theta_min      2.497
_cell_volume                     2662.7(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker X8 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0698
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18056
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.73
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1726 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9126.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1391
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     648
_refine_ls_number_reflns         9353
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0603P)²+11.4662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1599
_reflns_number_gt                6833
_reflns_number_total             9353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01011_si_004.cif
_cod_data_source_block           ando167_2m_p-1
_cod_original_formula_sum        'C36.30 H39.20 Cl8 N8 O19.30 V4'
_cod_database_code               4348139
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H11,H11A} of C11, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H1WA,H1WB} of C14X, All O(H) groups, All O(H,H) groups
2. Restrained distances
 V2-H5A
 2.935053 with sigma of 0.02
 C38-H5A
 2.001334 with sigma of 0.02
 Cl3X-C14X \\sim Cl3-C14 \\sim Cl4X-C12X \\sim Cl4-C12
 with sigma of 0.01
 O3-C15X \\sim O3-C15
 with sigma of 0.01
 O16-C36 \\sim O18-C35
 with sigma of 0.01
 Cl8X-C27X \\sim Cl8-C27 \\sim Cl7X-C29X \\sim Cl7-C29
 with sigma of 0.01
 O18-C35 \\sim O16-C36 \\sim O19_$2-C40_$2 \\sim O5_$1-C38_$1 \\sim
O21_$3-C34_$3 \\sim O17_$3-
 C39_$3
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(Cl8X) = Uanis(Cl8) = Uanis(Cl7X) = Uanis(Cl7)
Uiso(C15X) = Uiso(C13) = Uiso(C14) = Uiso(C14X) = Uiso(C13X) = Uiso(C15) =
Uiso(C12X) = Uiso(C12)
Uanis(Cl3X) = Uanis(Cl3) = Uanis(Cl4X) = Uanis(Cl4)
Uanis(Cl1) = Uanis(Cl1X)
Uiso(C40) = Uiso(O19) = Uiso(O2W)
Uiso(O18) = Uiso(O16) = Uiso(C36) = Uiso(C35)
Uiso(C29X) = Uiso(C26) = Uiso(C27) = Uiso(C28X) = Uiso(C26X) = Uiso(C27X) =
Uiso(C28) = Uiso(C29)
4. Others
 Fixed Sof: Cl1(0.5) Cl1X(0.5) Cl3(0.5) Cl3X(0.5) Cl4(0.5) Cl4X(0.5) Cl7(0.5)
 Cl7X(0.5) Cl8(0.5) Cl8X(0.5) H5B(0.25) C12(0.5) C13(0.5) H13(0.5) C13X(0.5)
 H13X(0.5) C12X(0.5) H11(0.5) H11A(0.5) C15X(0.5) C14X(0.5) H1WA(0.25)
 H1WB(0.25) C14(0.5) C15(0.5) C26(0.5) H26(0.5) C27(0.5) C27X(0.5) C26X(0.5)
 H26X(0.5) C29X(0.5) C28X(0.5) H28X(0.5) C28(0.5) H28(0.5) C29(0.5) C38(0.75)
 H38A(0.75) H38B(0.75) H38C(0.75) O19(0.5) H19(0.5) C40(0.5) H40B(0.5)
 H40C(0.5) H40A(0.5) O18(0.4) H18A(0.4) C35(0.4) H35A(0.4) H35B(0.4) H35C(0.4)
 O16(0.4) H16(0.4) C36(0.4) H36A(0.4) H36C(0.4) H36B(0.4) O20(0.25) H20A(0.25)
 C37(0.25) H37A(0.25) H37B(0.25) H37C(0.25) O1W(0.25) O2W(0.5) H2WA(0.5)
 H2WB(0.5)
5.a Riding coordinates:
 O5(H5A,H5B), C14X(H1WA,H1WB), C26(H26), C28(H28), C38(H38A,H38B,H38C),
 O19(H19), O18(H18A), O16(H16), O20(H20A), C37(H37A,H37B,H37C), O17(H17),
 O21(H21), O2W(H2WA,H2WB)
5.b Aromatic/amide H refined with riding coordinates:
 N2(H2), N6(H6), C3(H3), C5(H5), C7(H7), C9(H9), C13(H13), C13X(H13X),
 C11(H11), C11(H11A), C18(H18), C20(H20), C22(H22), C24(H24), C26X(H26X),
 C28X(H28X)
5.c Fitted hexagon refined as free rotating group:
 C13X(C12X,C11,C10,C15X,C14X), C27X(C26X,C25,C30,C29X,C28X)
5.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C33(H33A,H33B,H33C), C40(H40B,H40C,H40A), C35(H35A,H35B,
 H35C), C36(H36A,H36C,H36B), C39(H39A,H39B,H39C), C34(H34A,H34B,H34C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
V1 V -0.06363(7) -0.10339(6) 0.10040(6) 0.0149(2) Uani 1 d . . .
V2 V 0.33311(7) 0.09142(7) 0.12653(6) 0.0206(2) Uani 1 d A . D
V3 V 0.01913(7) -0.10730(6) 0.31590(6) 0.0161(2) Uani 1 d . . .
V4 V -0.08191(8) 0.19937(7) 0.48066(6) 0.0194(2) Uani 1 d . . .
Cl1 Cl -0.3775(11) -0.5646(9) -0.2140(7) 0.0408(17) Uani 0.50 d . . .
Cl1X Cl -0.3588(11) -0.5823(9) -0.1957(7) 0.0408(17) Uani 0.50 d . . .
Cl2 Cl -0.42187(12) -0.30080(11) 0.08129(10) 0.0278(3) Uani 1 d . . .
Cl3 Cl 0.4748(3) 0.3878(3) 0.2909(3) 0.0440(5) Uani 0.50 d A 1 D
Cl3X Cl 0.4779(3) 0.3646(3) 0.3327(3) 0.0440(5) Uani 0.50 d A 2 D
Cl4 Cl 0.0683(4) 0.4515(4) 0.3612(6) 0.0440(5) Uani 0.50 d A 1 D
Cl4X Cl 0.0941(4) 0.4619(4) 0.3700(6) 0.0440(5) Uani 0.50 d A 2 D
Cl5 Cl 0.08505(14) -0.37153(11) 0.11211(10) 0.0369(4) Uani 1 d . . .
Cl6 Cl -0.33115(16) -0.59710(11) 0.08729(12) 0.0456(5) Uani 1 d . . .
Cl7 Cl 0.1667(4) 0.4869(5) 0.6127(6) 0.0409(5) Uani 0.50 d B 2 D
Cl7X Cl 0.1911(4) 0.4938(5) 0.6116(6) 0.0409(5) Uani 0.50 d B 1 D
Cl8 Cl 0.5261(3) 0.3587(2) 0.5143(3) 0.0409(5) Uani 0.50 d B 2 D
Cl8X Cl 0.5302(3) 0.3271(2) 0.5510(3) 0.0409(5) Uani 0.50 d B 1 D
O1 O -0.1849(3) -0.2154(2) 0.0777(2) 0.0174(8) Uani 1 d . . .
O2 O 0.2660(3) -0.0385(3) 0.0433(2) 0.0201(8) Uani 1 d A . .
O3 O 0.3456(3) 0.1800(3) 0.2361(3) 0.0346(10) Uani 1 d . . D
O4 O 0.3172(3) 0.1584(3) 0.0646(3) 0.0276(9) Uani 1 d . . .
O5 O 0.3350(3) -0.0109(3) 0.2206(3) 0.0359(11) Uani 1 d . . D
H5A H 0.2793 -0.0286 0.2499 0.054 Uiso 1 d A . DR
H5B H 0.3566 -0.0643 0.2093 0.054 Uiso 0.25 d C 2 R
O6 O 0.4703(3) 0.0843(3) 0.1135(3) 0.0298(10) Uani 1 d . . .
O7 O -0.1067(3) -0.0316(3) 0.0537(2) 0.0213(8) Uani 1 d . . .
O8 O -0.0661(3) -0.0581(3) 0.2095(2) 0.0177(8) Uani 1 d . . .
O9 O -0.0028(3) -0.2212(3) 0.2199(2) 0.0223(9) Uani 1 d . . .
O10 O -0.1813(3) 0.0649(3) 0.4492(2) 0.0219(8) Uani 1 d . . .
O11 O 0.0494(3) 0.2943(3) 0.5239(3) 0.0280(9) Uani 1 d . . .
O12 O 0.0452(3) -0.1512(3) 0.3990(2) 0.0219(8) Uani 1 d . . .
O13 O 0.1396(3) -0.0447(3) 0.2968(2) 0.0193(8) Uani 1 d . . .
O14 O -0.1047(3) 0.2170(3) 0.3863(3) 0.0292(9) Uani 1 d . . .
O15 O -0.1749(3) 0.2569(3) 0.5427(3) 0.0285(9) Uani 1 d . . .
N1 N 0.0055(3) -0.1999(3) 0.0031(3) 0.0163(9) Uani 1 d . . .
N2 N 0.1180(4) -0.1665(3) -0.0049(3) 0.0209(10) Uani 1 d . . .
H2 H 0.1550 -0.2006 -0.0416 0.025 Uiso 1 calc . . R
N3 N 0.1022(3) -0.0381(3) 0.1063(3) 0.0147(9) Uani 1 d . . .
N4 N 0.1606(4) 0.0558(3) 0.1507(3) 0.0172(10) Uani 1 d . . .
N5 N -0.1620(4) -0.1599(3) 0.3197(3) 0.0204(10) Uani 1 d . . .
N6 N -0.2095(4) -0.0910(3) 0.3690(3) 0.0206(10) Uani 1 d . . .
H6 H -0.2805 -0.1041 0.3769 0.025 Uiso 1 calc . . R
N7 N -0.0332(4) 0.0100(3) 0.3929(3) 0.0167(9) Uani 1 d . . .
N8 N 0.0243(4) 0.1059(3) 0.4347(3) 0.0182(10) Uani 1 d . . .
C1 C -0.2238(5) -0.2941(4) 0.0127(3) 0.0189(12) Uani 1 d . . .
C2 C -0.3365(5) -0.3461(4) 0.0054(4) 0.0230(13) Uani 1 d . . .
C3 C -0.3803(5) -0.4307(4) -0.0608(4) 0.0319(15) Uani 1 d . . .
H3 H -0.4564 -0.4640 -0.0646 0.038 Uiso 1 calc . . R
C4 C -0.3118(5) -0.4667(4) -0.1219(4) 0.0344(15) Uani 1 d . . .
C5 C -0.2027(5) -0.4189(4) -0.1184(4) 0.0297(14) Uani 1 d . . .
H5 H -0.1570 -0.4442 -0.1608 0.036 Uiso 1 calc . . R
C6 C -0.1582(5) -0.3321(4) -0.0518(4) 0.0218(12) Uani 1 d . . .
C7 C -0.0434(5) -0.2833(4) -0.0505(3) 0.0198(12) Uani 1 d . . .
H7 H -0.0006 -0.3144 -0.0920 0.024 Uiso 1 calc . . R
C8 C 0.1648(4) -0.0779(4) 0.0485(3) 0.0187(12) Uani 1 d . . .
C9 C 0.1098(5) 0.1150(4) 0.1964(3) 0.0194(12) Uani 1 d A . .
H9 H 0.0321 0.0933 0.1988 0.023 Uiso 1 calc . . R
C12 C 0.1535(10) 0.3768(8) 0.3186(9) 0.0302(9) Uiso 0.50 d A 1 D
C13 C 0.2695(10) 0.4114(9) 0.3233(8) 0.0302(9) Uiso 0.50 d A 1 .
H13 H 0.3038 0.4786 0.3491 0.036 Uiso 0.50 calc A 1 R
C13X C 0.2757(5) 0.3988(4) 0.3467(5) 0.0302(9) Uiso 0.50 d A 2 .
H13X H 0.3129 0.4623 0.3817 0.036 Uiso 0.50 calc A 2 R
C12X C 0.1609(5) 0.3730(3) 0.3298(4) 0.0302(9) Uiso 0.50 d A 2 DG
C11 C 0.1064(3) 0.2801(3) 0.2786(3) 0.0260(13) Uani 1 d . . G
H11 H 0.0279 0.2575 0.2742 0.031 Uiso 0.50 calc A 1 R
H11A H 0.0279 0.2625 0.2671 0.031 Uiso 0.50 calc A 2 R
C10 C 0.1667(4) 0.2131(3) 0.2443(3) 0.0224(12) Uani 1 d A . G
C15X C 0.2814(4) 0.2390(4) 0.2611(5) 0.0302(9) Uiso 0.50 d A 2 DG
C14X C 0.3360(3) 0.3318(5) 0.3123(6) 0.0302(9) Uiso 0.50 d A 2 DG
H1WA H -0.6701 -0.0806 0.4378 0.045 Uiso 0.25 d . . R
H1WB H -0.7070 0.0044 0.4614 0.045 Uiso 0.25 d . . R
C14 C 0.3320(7) 0.3497(9) 0.2915(8) 0.0302(9) Uiso 0.50 d A 1 D
C15 C 0.2858(10) 0.2455(8) 0.2569(9) 0.0302(9) Uiso 0.50 d A 1 D
C16 C -0.0761(5) -0.3066(4) 0.1997(3) 0.0209(12) Uani 1 d . . .
C17 C -0.0492(5) -0.3874(4) 0.1436(4) 0.0273(13) Uani 1 d . . .
C18 C -0.1260(6) -0.4770(4) 0.1100(4) 0.0348(16) Uani 1 d . . .
H18 H -0.1056 -0.5299 0.0710 0.042 Uiso 1 calc . . R
C19 C -0.2332(6) -0.4871(4) 0.1350(4) 0.0322(15) Uani 1 d . . .
C20 C -0.2625(5) -0.4133(4) 0.1922(4) 0.0284(14) Uani 1 d . . .
H20 H -0.3357 -0.4234 0.2101 0.034 Uiso 1 calc . . R
C21 C -0.1866(5) -0.3220(4) 0.2257(4) 0.0240(13) Uani 1 d . . .
C22 C -0.2259(5) -0.2445(4) 0.2816(4) 0.0240(13) Uani 1 d . . .
H22 H -0.3024 -0.2566 0.2907 0.029 Uiso 1 calc . . R
C23 C -0.1406(4) -0.0026(4) 0.4044(3) 0.0181(11) Uani 1 d . . .
C24 C 0.1307(5) 0.1281(4) 0.4413(4) 0.0216(12) Uani 1 d . . .
H24 H 0.1658 0.0781 0.4161 0.026 Uiso 1 calc . . R
C26 C 0.3155(10) 0.2447(9) 0.4789(8) 0.0284(9) Uiso 0.50 d B 2 .
H26 H 0.3483 0.1947 0.4495 0.034 Uiso 0.50 d B 2 R
C27 C 0.3831(7) 0.3389(9) 0.5167(8) 0.0284(9) Uiso 0.50 d B 2 D
C27X C 0.3865(3) 0.3158(5) 0.5393(5) 0.0284(9) Uiso 0.50 d B 1 D
C26X C 0.3128(4) 0.2291(4) 0.4920(4) 0.0284(9) Uiso 0.50 d B 1 G
H26X H 0.3397 0.1742 0.4653 0.034 Uiso 0.50 calc B 1 R
C25 C 0.1999(4) 0.2227(3) 0.4839(3) 0.0244(13) Uani 1 d . . G
C30 C 0.1605(3) 0.3030(3) 0.5230(3) 0.0259(13) Uani 1 d B . G
C29X C 0.2342(5) 0.3897(3) 0.5702(4) 0.0284(9) Uiso 0.50 d B 1 DG
C28X C 0.3472(4) 0.3961(4) 0.5784(5) 0.0284(9) Uiso 0.50 d B 1 G
H28X H 0.3975 0.4553 0.6106 0.034 Uiso 0.50 calc B 1 R
C28 C 0.3388(10) 0.4129(9) 0.5551(8) 0.0284(9) Uiso 0.50 d B 2 .
H28 H 0.3858 0.4763 0.5806 0.034 Uiso 0.50 d B 2 R
C29 C 0.2282(10) 0.3972(8) 0.5573(8) 0.0284(9) Uiso 0.50 d B 2 D
C31 C 0.5466(5) 0.1319(5) 0.0612(5) 0.0393(17) Uani 1 d A . .
H31A H 0.5504 0.0850 0.0051 0.059 Uiso 1 calc . . GR
H31B H 0.6203 0.1571 0.0940 0.059 Uiso 1 calc . . GR
H31C H 0.5211 0.1862 0.0487 0.059 Uiso 1 calc . . GR
C33 C -0.1861(8) 0.2824(6) 0.6350(5) 0.057(2) Uani 1 d . . .
H33A H -0.1129 0.3147 0.6675 0.086 Uiso 1 calc . . GR
H33B H -0.2184 0.2232 0.6539 0.086 Uiso 1 calc . . GR
H33C H -0.2345 0.3269 0.6476 0.086 Uiso 1 calc . . GR
C38 C 0.3462(7) -0.1127(5) 0.1878(5) 0.0300(19) Uani 0.75 d A 1 D
H38A H 0.2845 -0.1510 0.1431 0.045 Uiso 0.75 d A 1 R
H38B H 0.3450 -0.1428 0.2376 0.045 Uiso 0.75 d A 1 R
H38C H 0.4165 -0.1113 0.1612 0.045 Uiso 0.75 d A 1 R
O19 O -0.5029(10) -0.0671(9) 0.6397(9) 0.075(2) Uiso 0.50 d D 1 D
H19 H -0.4537 -0.0877 0.6088 0.113 Uiso 0.50 d D 1 R
C40 C -0.6069(13) -0.1378(14) 0.6277(15) 0.075(2) Uiso 0.50 d D 1 D
H40B H -0.6035 -0.1837 0.6635 0.113 Uiso 0.50 calc D 1 GR
H40C H -0.6235 -0.1736 0.5648 0.113 Uiso 0.50 calc D 1 GR
H40A H -0.6653 -0.1048 0.6464 0.113 Uiso 0.50 calc D 1 GR
O18 O -0.4343(11) -0.1016(10) 0.3620(9) 0.051(2) Uiso 0.40 d E 2 D
H18A H -0.4121 -0.0425 0.3589 0.077 Uiso 0.40 d E 2 R
C35 C -0.5129(15) -0.1057(15) 0.4277(12) 0.051(2) Uiso 0.40 d E 2 D
H35A H -0.5884 -0.1304 0.3979 0.077 Uiso 0.40 calc E 2 GR
H35B H -0.5044 -0.0401 0.4667 0.077 Uiso 0.40 calc E 2 GR
H35C H -0.4995 -0.1494 0.4631 0.077 Uiso 0.40 calc E 2 GR
O16 O -0.4289(11) -0.1335(10) 0.3321(9) 0.051(2) Uiso 0.40 d F 1 D
H16 H -0.4394 -0.0780 0.3352 0.077 Uiso 0.40 d F 1 R
C36 C -0.5112(14) -0.1828(14) 0.3782(13) 0.051(2) Uiso 0.40 d F 1 D
H36A H -0.5232 -0.2536 0.3549 0.077 Uiso 0.40 calc F 1 GR
H36C H -0.5808 -0.1649 0.3697 0.077 Uiso 0.40 calc F 1 GR
H36B H -0.4863 -0.1640 0.4418 0.077 Uiso 0.40 calc F 1 GR
O20 O 0.4285(15) -0.1507(13) 0.1805(13) 0.041(4) Uiso 0.25 d G 2 .
H20A H 0.4580 -0.1471 0.2321 0.061 Uiso 0.25 d G 2 R
C37 C 0.332(3) -0.223(2) 0.146(2) 0.053(8) Uiso 0.25 d G 2 .
H37A H 0.2663 -0.2017 0.1655 0.079 Uiso 0.25 d G 2 R
H37B H 0.3295 -0.2381 0.0810 0.079 Uiso 0.25 d G 2 R
H37C H 0.3346 -0.2814 0.1655 0.079 Uiso 0.25 d G 2 R
O17 O 0.1698(4) -0.2147(3) -0.1745(3) 0.0296(10) Uani 1 d . . D
H17 H 0.2006 -0.1626 -0.1897 0.044 Uiso 1 d . . R
C39 C 0.1989(6) -0.2966(4) -0.2314(4) 0.0408(17) Uani 1 d . . D
H39A H 0.1702 -0.3051 -0.2928 0.061 Uiso 1 calc . . GR
H39B H 0.1666 -0.3557 -0.2125 0.061 Uiso 1 calc . . GR
H39C H 0.2798 -0.2849 -0.2279 0.061 Uiso 1 calc . . GR
O21 O 0.2306(3) -0.0465(3) -0.2246(3) 0.0268(9) Uani 1 d . . D
H21 H 0.1773 -0.0198 -0.2297 0.040 Uiso 1 d . . R
C34 C 0.3231(5) 0.0250(4) -0.1699(4) 0.0330(15) Uani 1 d . . D
H34A H 0.3065 0.0381 -0.1076 0.049 Uiso 1 calc . . GR
H34B H 0.3363 0.0855 -0.1889 0.049 Uiso 1 calc . . GR
H34C H 0.3894 -0.0001 -0.1758 0.049 Uiso 1 calc . . GR
O1W O -0.671(2) -0.0248(17) 0.4248(16) 0.066(6) Uiso 0.25 d . . .
O2W O -0.5817(11) -0.1568(10) 0.6537(10) 0.075(2) Uiso 0.50 d H 2 .
H2WA H -0.5174 -0.1291 0.6395 0.113 Uiso 0.50 d H 2 R
H2WB H -0.6052 -0.1073 0.6654 0.113 Uiso 0.50 d H 2 R
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'
Cl Cl 0.1484 0.1585 '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_3
O1 V1 N1 81.92(16) .
O1 V1 N3 151.75(17) .
O7 V1 O1 103.73(18) .
O7 V1 O8 105.85(19) .
O7 V1 N1 108.76(18) .
O7 V1 N3 96.76(18) .
O8 V1 O1 100.79(16) .
O8 V1 N1 143.54(17) .
O8 V1 N3 91.93(17) .
N3 V1 N1 73.11(16) .
O2 V2 O5 79.26(15) .
O2 V2 N4 74.43(16) .
O3 V2 O2 151.01(17) .
O3 V2 O5 79.63(18) .
O3 V2 N4 82.35(17) .
O4 V2 O2 99.21(19) .
O4 V2 O3 99.5(2) .
O4 V2 O5 173.43(18) .
O4 V2 O6 102.1(2) .
O4 V2 N4 93.99(18) .
O6 V2 O2 94.61(17) .
O6 V2 O3 102.85(19) .
O6 V2 O5 84.38(17) .
O6 V2 N4 161.85(18) .
N4 V2 O5 79.44(15) .
O9 V3 O8 80.43(15) .
O9 V3 N5 83.25(16) .
O9 V3 N7 152.11(17) .
O12 V3 O8 164.30(17) .
O12 V3 O9 100.24(17) .
O12 V3 O13 105.48(19) .
O12 V3 N5 91.83(18) .
O12 V3 N7 95.60(17) .
O13 V3 O8 89.73(16) .
O13 V3 O9 100.12(17) .
O13 V3 N5 161.32(18) .
O13 V3 N7 97.54(17) .
N5 V3 O8 72.61(14) .
N7 V3 O8 78.23(15) .
N7 V3 N5 73.38(16) .
O10 V4 O12 79.62(15) 2_556
O10 V4 N8 75.14(16) .
O11 V4 O10 155.45(17) .
O11 V4 O12 82.50(16) 2_556
O11 V4 N8 84.67(17) .
O14 V4 O10 94.14(19) .
O14 V4 O11 101.2(2) .
O14 V4 O12 170.53(18) 2_556
O14 V4 O15 101.3(2) .
O14 V4 N8 94.15(19) .
O15 V4 O10 96.49(17) .
O15 V4 O11 99.12(19) .
O15 V4 O12 86.61(16) 2_556
O15 V4 N8 163.02(18) .
N8 V4 O12 77.43(15) 2_556
Cl1X Cl1 C4 79(3) .
Cl1 Cl1X C4 84(3) .
C1 O1 V1 136.8(3) .
C8 O2 V2 117.4(3) .
C15X O3 V2 126.0(4) .
C15X O3 C15 5.5(8) .
C15 O3 V2 124.6(7) .
V2 O5 H5A 122.3 .
V2 O5 H5B 127.1 .
H5A O5 H5B 98.4 .
C38 O5 V2 122.6(4) .
C38 O5 H5A 92.8 .
C38 O5 H5B 13.8 .
C31 O6 V2 127.1(4) .
V1 O8 V3 123.56(19) .
C16 O9 V3 133.3(3) .
C23 O10 V4 116.1(3) .
C30 O11 V4 138.1(3) .
V3 O12 V4 175.5(2) 2_556
C33 O15 V4 131.7(4) .
N2 N1 V1 115.5(3) .
C7 N1 V1 129.1(4) .
C7 N1 N2 115.4(4) .
N1 N2 H2 123.1 .
C8 N2 N1 113.8(4) .
C8 N2 H2 123.1 .
N4 N3 V1 129.2(3) .
C8 N3 V1 120.2(3) .
C8 N3 N4 109.1(4) .
N3 N4 V2 114.2(3) .
C9 N4 V2 125.7(4) .
C9 N4 N3 119.9(4) .
N6 N5 V3 113.9(3) .
C22 N5 V3 128.3(4) .
C22 N5 N6 117.8(5) .
N5 N6 H6 122.1 .
C23 N6 N5 115.8(4) .
C23 N6 H6 122.1 .
N8 N7 V3 131.7(3) .
C23 N7 V3 118.4(3) .
C23 N7 N8 109.8(4) .
N7 N8 V4 113.4(3) .
C24 N8 V4 128.0(4) .
C24 N8 N7 118.5(4) .
O1 C1 C2 120.1(5) .
O1 C1 C6 123.2(5) .
C6 C1 C2 116.7(5) .
C1 C2 Cl2 118.6(4) .
C3 C2 Cl2 119.4(4) .
C3 C2 C1 122.0(5) .
C2 C3 H3 120.4 .
C2 C3 C4 119.3(5) .
C4 C3 H3 120.4 .
Cl1X C4 Cl1 16.8(4) .
C3 C4 Cl1 116.6(7) .
C3 C4 Cl1X 120.3(7) .
C5 C4 Cl1 121.5(7) .
C5 C4 Cl1X 118.0(7) .
C5 C4 C3 121.2(6) .
C4 C5 H5 120.1 .
C4 C5 C6 119.7(6) .
C6 C5 H5 120.1 .
C1 C6 C7 120.6(5) .
C5 C6 C1 121.2(5) .
C5 C6 C7 118.3(5) .
N1 C7 C6 124.4(5) .
N1 C7 H7 117.8 .
C6 C7 H7 117.8 .
O2 C8 N2 118.9(5) .
O2 C8 N3 124.1(5) .
N3 C8 N2 117.0(5) .
N4 C9 H9 118.9 .
N4 C9 C10 122.2(5) .
C10 C9 H9 118.9 .
C13 C12 Cl4 122.7(9) .
C11 C12 Cl4 118.9(8) .
C11 C12 C13 118.4(9) .
C12 C13 H13 119.9 .
C14 C13 C12 120.3(11) .
C14 C13 H13 119.9 .
C12X C13X H13X 120.0 .
C12X C13X C14X 120.0 .
C14X C13X H13X 120.0 .
C13X C12X Cl4X 116.8(4) .
C13X C12X C11 120.0 .
C11 C12X Cl4X 123.1(4) .
C12 C11 C12X 9.2(7) .
C12 C11 H11 118.1 .
C12 C11 H11A 115.5 .
C12 C11 C10 123.8(6) .
C12X C11 H11 121.2 .
C12X C11 H11A 120.0 .
H11 C11 H11A 8.8 .
C10 C11 C12X 120.0 .
C10 C11 H11 118.1 .
C10 C11 H11A 120.0 .
C9 C10 C15 121.9(5) .
C11 C10 C9 120.0(4) .
C11 C10 C15X 120.0 .
C11 C10 C15 118.1(5) .
C15X C10 C9 119.9(4) .
C15X C10 C15 4.9(7) .
O3 C15X C10 125.0(4) .
O3 C15X C14X 114.9(5) .
C14X C15X C10 120.0 .
C13X C14X Cl3X 119.7(4) .
C15X C14X Cl3X 120.3(4) .
C15X C14X C13X 120.0 .
C13 C14 Cl3 122.9(10) .
C13 C14 C15 122.6(9) .
C15 C14 Cl3 114.5(8) .
O3 C15 C10 119.4(9) .
O3 C15 C14 124.7(10) .
C10 C15 C14 115.9(7) .
O9 C16 C17 119.2(5) .
O9 C16 C21 124.1(5) .
C17 C16 C21 116.5(5) .
C16 C17 Cl5 117.6(4) .
C18 C17 Cl5 119.4(5) .
C18 C17 C16 123.0(6) .
C17 C18 H18 120.9 .
C19 C18 C17 118.1(6) .
C19 C18 H18 120.9 .
C18 C19 Cl6 117.9(5) .
C20 C19 Cl6 120.6(5) .
C20 C19 C18 121.5(6) .
C19 C20 H20 119.5 .
C19 C20 C21 121.0(6) .
C21 C20 H20 119.5 .
C16 C21 C22 122.2(5) .
C20 C21 C16 119.7(5) .
C20 C21 C22 118.0(6) .
N5 C22 C21 123.1(5) .
N5 C22 H22 118.5 .
C21 C22 H22 118.5 .
O10 C23 N6 118.2(5) .
O10 C23 N7 123.3(5) .
N7 C23 N6 118.4(5) .
N8 C24 H24 117.8 .
N8 C24 C25 124.5(5) .
C25 C24 H24 117.8 .
C27 C26 H26 119.3 .
C27 C26 C25 121.3(10) .
C25 C26 H26 119.4 .
C26 C27 Cl8 118.7(9) .
C28 C27 Cl8 120.3(9) .
C28 C27 C26 121.0(10) .
C26X C27X Cl8X 121.5(4) .
C26X C27X C28X 120.0 .
C28X C27X Cl8X 118.5(4) .
H26 C26X H26X 26.5 .
C27X C26X H26 109.9 .
C27X C26X H26X 120.0 .
C27X C26X C25 120.0 .
C25 C26X H26 123.7 .
C25 C26X H26X 120.0 .
C26 C25 C24 121.1(6) .
C26X C25 C24 115.4(4) .
C26X C25 C26 13.9(6) .
C26X C25 C30 120.0 .
C30 C25 C24 124.3(4) .
C30 C25 C26 114.1(6) .
O11 C30 C25 120.4(4) .
O11 C30 C29X 119.2(4) .
O11 C30 C29 115.5(5) .
C25 C30 C29X 120.0 .
C25 C30 C29 124.0(5) .
C29X C30 C29 11.1(7) .
C30 C29X Cl7X 121.6(4) .
C28X C29X Cl7X 118.1(4) .
C28X C29X C30 120.0 .
C27X C28X H28X 120.0 .
C27X C28X H28 127.4 .
C29X C28X C27X 120.0 .
C29X C28X H28X 120.0 .
C29X C28X H28 102.5 .
H28X C28X H28 34.5 .
C27 C28 H28 119.9 .
C29 C28 C27 120.1(11) .
C29 C28 H28 119.9 .
C30 C29 Cl7 117.8(8) .
C28 C29 Cl7 122.4(9) .
C28 C29 C30 119.3(9) .
O6 C31 H31A 109.5 .
O6 C31 H31B 109.5 .
O6 C31 H31C 109.5 .
H31A C31 H31B 109.5 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
O15 C33 H33A 109.5 .
O15 C33 H33B 109.5 .
O15 C33 H33C 109.5 .
H33A C33 H33B 109.5 .
H33A C33 H33C 109.5 .
H33B C33 H33C 109.5 .
O5 C38 H5B 17.6 .
O5 C38 H38A 109.6 .
O5 C38 H38B 109.5 .
O5 C38 H38C 109.3 .
O5 C38 H37A 130.7 .
H5B C38 H38A 127.0 .
H5B C38 H38B 101.9 .
H5B C38 H38C 98.3 .
H5B C38 H37A 144.8 .
H38A C38 H38B 109.5 .
H38A C38 H38C 109.5 .
H38A C38 H37A 38.9 .
H38B C38 H38C 109.5 .
H38B C38 H37A 71.3 .
H38C C38 H37A 116.7 .
H19 O19 H2WA 76.7 .
H19 O19 H2WB 137.2 .
C40 O19 H19 113.6 .
C40 O19 H2WA 50.3 .
C40 O19 H2WB 26.4 .
H2WA O19 H2WB 63.2 .
O19 C40 H2WA 38.0 .
O19 C40 H2WB 73.4 .
H40B C40 H2WA 77.2 .
H40B C40 H2WB 84.2 .
H40C C40 H2WA 103.1 .
H40C C40 H2WB 163.2 .
H40A C40 H2WA 141.5 .
H40A C40 H2WB 55.2 .
H2WA C40 H2WB 89.2 .
H18A O18 H16 42.6 .
C35 O18 H18A 108.7 .
C35 O18 H16 117.6 .
O18 C35 H35A 109.5 .
O18 C35 H35B 109.5 .
O18 C35 H35C 109.5 .
H35A C35 H35B 109.5 .
H35A C35 H35C 109.5 .
H35B C35 H35C 109.5 .
H18A O16 H16 22.8 .
C36 O16 H18A 111.7 .
C36 O16 H16 107.8 .
H38B O20 H38C 91.1 .
H38B O20 H20A 74.4 .
H38C O20 H20A 130.3 .
C37 O20 H38B 69.5 .
C37 O20 H38C 98.5 .
C37 O20 H20A 118.7 .
H38A C37 H38B 65.8 .
H38A C37 H37A 41.1 .
H38A C37 H37B 87.7 .
H38A C37 H37C 150.6 .
H38B C37 H37A 62.2 .
H38B C37 H37B 148.1 .
H38B C37 H37C 102.1 .
O20 C37 H38A 86.9 .
O20 C37 H38B 55.7 .
O20 C37 H37A 111.4 .
O20 C37 H37B 108.0 .
O20 C37 H37C 108.9 .
H37A C37 H37B 109.5 .
H37A C37 H37C 109.5 .
H37B C37 H37C 109.5 .
C39 O17 H17 109.3 .
O17 C39 H39A 109.5 .
O17 C39 H39B 109.5 .
O17 C39 H39C 109.5 .
H39A C39 H39B 109.5 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
C34 O21 H21 109.4 .
O21 C34 H34A 109.5 .
O21 C34 H34B 109.5 .
O21 C34 H34C 109.5 .
H34A C34 H34B 109.5 .
H34A C34 H34C 109.5 .
H34B C34 H34C 109.5 .
H1WA O1W H1WB 108.0 .
H2WA O2W H2WB 96.3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O1 1.893(3) .
V1 O7 1.595(4) .
V1 O8 1.671(3) .
V1 N1 2.156(4) .
V1 N3 2.048(4) .
V2 O2 1.987(4) .
V2 O3 1.849(4) .
V2 O4 1.573(4) .
V2 O5 2.340(4) .
V2 O6 1.755(4) .
V2 N4 2.157(4) .
V3 O8 2.292(4) .
V3 O9 1.902(4) .
V3 O12 1.637(4) .
V3 O13 1.638(4) .
V3 N5 2.213(5) .
V3 N7 2.093(4) .
V4 O10 1.989(4) .
V4 O11 1.856(4) .
V4 O12 2.231(4) 2_556
V4 O14 1.583(4) .
V4 O15 1.768(4) .
V4 N8 2.140(5) .
Cl1 Cl1X 0.514(13) .
Cl1 C4 1.772(14) .
Cl1X C4 1.747(14) .
Cl2 C2 1.732(6) .
Cl3 C14 1.736(8) .
Cl3X C14X 1.718(5) .
Cl4 C12 1.734(7) .
Cl4X C12X 1.711(6) .
Cl5 C17 1.738(6) .
Cl6 C19 1.744(6) .
Cl7 C29 1.737(7) .
Cl7X C29X 1.718(6) .
Cl8 C27 1.741(7) .
Cl8X C27X 1.761(4) .
O1 C1 1.310(6) .
O2 C8 1.269(6) .
O3 C15X 1.312(6) .
O3 C15 1.336(9) .
O5 H5A 0.8656 .
O5 H5B 0.8652 .
O5 C38 1.492(6) .
O6 C31 1.435(7) .
O9 C16 1.317(6) .
O10 C23 1.281(6) .
O11 C30 1.363(5) .
O12 V4 2.231(4) 2_556
O15 C33 1.416(8) .
N1 N2 1.391(6) .
N1 C7 1.291(7) .
N2 H2 0.8800 .
N2 C8 1.337(7) .
N3 N4 1.384(6) .
N3 C8 1.329(7) .
N4 C9 1.283(7) .
N5 N6 1.374(6) .
N5 C22 1.285(7) .
N6 H6 0.8800 .
N6 C23 1.341(7) .
N7 N8 1.393(6) .
N7 C23 1.333(7) .
N8 C24 1.284(7) .
C1 C2 1.415(8) .
C1 C6 1.409(8) .
C2 C3 1.381(8) .
C3 H3 0.9500 .
C3 C4 1.391(9) .
C4 C5 1.365(9) .
C5 H5 0.9500 .
C5 C6 1.405(8) .
C6 C7 1.435(8) .
C7 H7 0.9500 .
C9 H9 0.9500 .
C9 C10 1.438(6) .
C12 C13 1.407(16) .
C12 C11 1.369(14) .
C13 H13 0.9500 .
C13 C14 1.345(16) .
C13X H13X 0.9500 .
C13X C12X 1.3900 .
C13X C14X 1.3900 .
C12X C11 1.3900 .
C11 H11 0.9500 .
C11 H11A 0.9500 .
C11 C10 1.3900 .
C10 C15X 1.3900 .
C10 C15 1.439(14) .
C15X C14X 1.3900 .
C14 C15 1.448(16) .
C16 C17 1.405(8) .
C16 C21 1.430(8) .
C17 C18 1.391(9) .
C18 H18 0.9500 .
C18 C19 1.389(10) .
C19 C20 1.353(9) .
C20 H20 0.9500 .
C20 C21 1.403(8) .
C21 C22 1.446(8) .
C22 H22 0.9500 .
C24 H24 0.9500 .
C24 C25 1.427(6) .
C26 H26 0.9500 .
C26 C27 1.402(16) .
C26 C25 1.409(14) .
C27 C28 1.350(16) .
C27X C26X 1.3900 .
C27X C28X 1.3900 .
C26X H26 0.9215 .
C26X H26X 0.9500 .
C26X C25 1.3900 .
C25 C30 1.3900 .
C30 C29X 1.3900 .
C30 C29 1.395(13) .
C29X C28X 1.3900 .
C28X H28X 0.9500 .
C28X H28 1.1462 .
C28 H28 0.9499 .
C28 C29 1.347(16) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C38 H5B 0.6835 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O19 H19 0.8563 .
O19 C40 1.426(9) .
O19 H2WA 0.8788 .
O19 H2WB 1.3864 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C40 H40A 0.9800 .
C40 H2WA 1.0975 .
C40 H2WB 0.6423 .
O18 H18A 0.8556 .
O18 C35 1.440(9) .
O18 H16 0.6140 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
O16 H18A 1.2550 .
O16 H16 0.8423 .
O16 C36 1.427(9) .
C36 H36A 0.9800 .
C36 H36C 0.9800 .
C36 H36B 0.9800 .
O20 H38B 1.3976 .
O20 H38C 0.7540 .
O20 H20A 0.8593 .
O20 C37 1.38(3) .
C37 H37A 0.9800 .
C37 H37B 0.9799 .
C37 H37C 0.9801 .
O17 H17 0.8576 .
O17 C39 1.435(6) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
O21 H21 0.8584 .
O21 C34 1.440(6) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O1W H1WA 0.8885 .
O1W H1WB 0.8361 .
O2W H2WA 0.8685 .
O2W H2WB 0.8275 .
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
O5 H5A O13 0.87 1.90 2.736(5) 163.2
N2 H2 O17 0.88 2.05 2.704(6) 130.5
N6 H6 O18 0.88 1.94 2.770(14) 157.5
N6 H6 O16 0.88 1.87 2.669(15) 150.4
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_4
V1 O1 C1 C2 -158.0(4) . .
V1 O1 C1 C6 22.9(8) . .
V1 N1 N2 C8 -1.3(5) . .
V1 N1 C7 C6 -3.9(8) . .
V1 N3 N4 V2 -175.4(2) . .
V1 N3 N4 C9 0.4(7) . .
V1 N3 C8 O2 174.4(4) . .
V1 N3 C8 N2 -8.0(6) . .
V2 O2 C8 N2 -178.1(4) . .
V2 O2 C8 N3 -0.6(7) . .
V2 O3 C15X C10 42.8(8) . .
V2 O3 C15X C14X -141.0(4) . .
V2 O3 C15 C10 54.6(14) . .
V2 O3 C15 C14 -124.9(11) . .
V2 N4 C9 C10 -5.2(7) . .
V3 O9 C16 C17 -157.0(4) . .
V3 O9 C16 C21 28.2(8) . .
V3 N5 N6 C23 2.2(5) . .
V3 N5 C22 C21 -1.4(8) . .
V3 N7 N8 V4 167.7(2) . .
V3 N7 N8 C24 -12.2(7) . .
V3 N7 C23 O10 -179.0(4) . .
V3 N7 C23 N6 2.6(6) . .
V4 O10 C23 N6 -169.0(4) . .
V4 O10 C23 N7 12.5(6) . .
V4 O11 C30 C25 -3.4(7) . .
V4 O11 C30 C29X -176.2(4) . .
V4 O11 C30 C29 172.0(7) . .
V4 N8 C24 C25 1.4(8) . .
Cl1 Cl1X C4 C3 82(3) . .
Cl1 Cl1X C4 C5 -106(3) . .
Cl1 C4 C5 C6 169.7(6) . .
Cl1X Cl1 C4 C3 -107(3) . .
Cl1X Cl1 C4 C5 83(3) . .
Cl1X C4 C5 C6 -171.4(5) . .
Cl2 C2 C3 C4 179.6(5) . .
Cl3 C14 C15 O3 8.2(17) . .
Cl3 C14 C15 C10 -171.2(9) . .
Cl4 C12 C13 C14 178.0(11) . .
Cl4 C12 C11 C12X -110(4) . .
Cl4 C12 C11 C10 -178.3(6) . .
Cl4X C12X C11 C12 59(4) . .
Cl4X C12X C11 C10 176.6(7) . .
Cl5 C17 C18 C19 -178.8(5) . .
Cl6 C19 C20 C21 -175.1(4) . .
Cl7X C29X C28X C27X -174.6(7) . .
Cl8 C27 C28 C29 -179.6(10) . .
Cl8X C27X C26X C25 -179.9(6) . .
Cl8X C27X C28X C29X 179.9(6) . .
O1 V1 O8 V3 85.5(2) . .
O1 V1 N1 N2 -168.6(3) . .
O1 V1 N1 C7 13.6(4) . .
O1 V1 N3 N4 -161.5(3) . .
O1 V1 N3 C8 34.2(6) . .
O1 C1 C2 Cl2 2.5(7) . .
O1 C1 C2 C3 -178.4(5) . .
O1 C1 C6 C5 177.5(5) . .
O1 C1 C6 C7 -1.8(8) . .
O2 V2 O3 C15X -83.6(6) . .
O2 V2 O3 C15 -90.2(9) . .
O2 V2 O5 C38 30.4(5) . .
O2 V2 O6 C31 102.4(5) . .
O2 V2 N4 N3 7.6(3) . .
O2 V2 N4 C9 -167.9(5) . .
O3 V2 O2 C8 34.1(6) . .
O3 V2 O5 C38 -169.6(5) . .
O3 V2 O6 C31 -100.9(5) . .
O3 V2 N4 N3 -154.9(3) . .
O3 V2 N4 C9 29.6(4) . .
O3 C15X C14X Cl3X 4.0(5) . .
O3 C15X C14X C13X -176.4(7) . .
O4 V2 O2 C8 -95.5(4) . .
O4 V2 O3 C15X 45.9(5) . .
O4 V2 O3 C15 39.3(8) . .
O4 V2 O5 C38 107.5(17) . .
O4 V2 O6 C31 2.0(5) . .
O4 V2 N4 N3 106.0(3) . .
O4 V2 N4 C9 -69.4(5) . .
O5 V2 O2 C8 78.0(4) . .
O5 V2 O3 C15X -127.5(5) . .
O5 V2 O3 C15 -134.1(8) . .
O5 V2 O6 C31 -178.9(5) . .
O5 V2 N4 N3 -74.1(3) . .
O5 V2 N4 C9 110.4(4) . .
O6 V2 O2 C8 161.4(4) . .
O6 V2 O3 C15X 150.8(5) . .
O6 V2 O3 C15 144.2(8) . .
O6 V2 O5 C38 -65.4(5) . .
O6 V2 N4 N3 -46.8(8) . .
O6 V2 N4 C9 137.7(6) . .
O7 V1 O1 C1 83.5(5) . .
O7 V1 O8 V3 -166.7(2) . .
O7 V1 N1 N2 89.6(4) . .
O7 V1 N1 C7 -88.2(5) . .
O7 V1 N3 N4 62.0(4) . .
O7 V1 N3 C8 -102.3(4) . .
O8 V1 O1 C1 -167.0(5) . .
O8 V1 N1 N2 -71.3(4) . .
O8 V1 N1 C7 110.8(5) . .
O8 V1 N3 N4 -44.2(4) . .
O8 V1 N3 C8 151.5(4) . .
O8 V3 O9 C16 -101.1(5) . .
O8 V3 O12 V4 -88(3) . 2_556
O8 V3 N5 N6 -83.2(3) . .
O8 V3 N5 C22 96.2(5) . .
O8 V3 N7 N8 -102.9(4) . .
O8 V3 N7 C23 74.2(4) . .
O9 V3 O8 V1 -25.1(2) . .
O9 V3 O12 V4 -179(100) . 2_556
O9 V3 N5 N6 -165.3(4) . .
O9 V3 N5 C22 14.1(5) . .
O9 V3 N7 N8 -143.8(4) . .
O9 V3 N7 C23 33.4(6) . .
O9 C16 C17 Cl5 5.7(7) . .
O9 C16 C17 C18 -171.7(5) . .
O9 C16 C21 C20 172.5(5) . .
O9 C16 C21 C22 -3.6(8) . .
O10 V4 O11 C30 37.7(8) . .
O10 V4 O15 C33 95.9(6) . .
O10 V4 N8 N7 12.1(3) . .
O10 V4 N8 C24 -168.0(5) . .
O11 V4 O10 C23 -48.4(6) . .
O11 V4 O15 C33 -65.1(6) . .
O11 V4 N8 N7 178.0(3) . .
O11 V4 N8 C24 -2.0(5) . .
O11 C30 C29X Cl7X -12.9(7) . .
O11 C30 C29X C28X 172.8(5) . .
O11 C30 C29 Cl7 10.4(13) . .
O11 C30 C29 C28 -177.0(9) . .
O12 V3 O8 V1 -118.9(6) . .
O12 V3 O9 C16 63.0(5) . .
O12 V3 N5 N6 94.6(3) . .
O12 V3 N5 C22 -86.0(5) . .
O12 V3 N7 N8 91.7(4) . .
O12 V3 N7 C23 -91.2(4) . .
O12 V4 O10 C23 -92.3(4) 2_556 .
O12 V4 O11 C30 81.2(5) 2_556 .
O12 V4 O15 C33 16.8(6) 2_556 .
O12 V4 N8 N7 94.5(3) 2_556 .
O12 V4 N8 C24 -85.5(5) 2_556 .
O13 V3 O8 V1 75.2(2) . .
O13 V3 O9 C16 170.9(5) . .
O13 V3 O12 V4 78(3) . 2_556
O13 V3 N5 N6 -63.6(7) . .
O13 V3 N5 C22 115.8(6) . .
O13 V3 N7 N8 -14.8(4) . .
O13 V3 N7 C23 162.3(4) . .
O14 V4 O10 C23 80.5(4) . .
O14 V4 O11 C30 -90.0(5) . .
O14 V4 O15 C33 -168.5(6) . .
O14 V4 N8 N7 -81.1(3) . .
O14 V4 N8 C24 98.9(5) . .
O15 V4 O10 C23 -177.7(4) . .
O15 V4 O11 C30 166.5(5) . .
O15 V4 N8 N7 74.1(7) . .
O15 V4 N8 C24 -105.9(7) . .
N1 V1 O1 C1 -23.9(5) . .
N1 V1 O8 V3 -5.5(4) . .
N1 V1 N3 N4 169.6(4) . .
N1 V1 N3 C8 5.3(4) . .
N1 N2 C8 O2 -176.5(4) . .
N1 N2 C8 N3 5.8(7) . .
N2 N1 C7 C6 178.3(5) . .
N3 V1 O1 C1 -51.8(6) . .
N3 V1 O8 V3 -69.1(2) . .
N3 V1 N1 N2 -1.9(3) . .
N3 V1 N1 C7 -179.8(5) . .
N3 N4 C9 C10 179.5(4) . .
N4 V2 O2 C8 -3.9(4) . .
N4 V2 O3 C15X -46.9(5) . .
N4 V2 O3 C15 -53.5(8) . .
N4 V2 O5 C38 106.4(5) . .
N4 V2 O6 C31 154.2(6) . .
N4 N3 C8 O2 7.2(7) . .
N4 N3 C8 N2 -175.2(4) . .
N4 C9 C10 C11 167.7(5) . .
N4 C9 C10 C15X -16.5(6) . .
N4 C9 C10 C15 -11.3(11) . .
N5 V3 O8 V1 -111.0(2) . .
N5 V3 O9 C16 -27.7(5) . .
N5 V3 O12 V4 -95(3) . 2_556
N5 V3 N7 N8 -178.1(5) . .
N5 V3 N7 C23 -1.0(4) . .
N5 N6 C23 O10 178.3(4) . .
N5 N6 C23 N7 -3.1(7) . .
N6 N5 C22 C21 178.0(5) . .
N7 V3 O8 V1 173.0(2) . .
N7 V3 O9 C16 -60.6(6) . .
N7 V3 O12 V4 -22(3) . 2_556
N7 V3 N5 N6 -0.7(3) . .
N7 V3 N5 C22 178.8(5) . .
N7 N8 C24 C25 -178.7(4) . .
N8 V4 O10 C23 -12.7(3) . .
N8 V4 O11 C30 3.2(5) . .
N8 V4 O15 C33 36.7(10) . .
N8 N7 C23 O10 -1.2(7) . .
N8 N7 C23 N6 -179.7(4) . .
N8 C24 C25 C26 -172.0(8) . .
N8 C24 C25 C26X 173.6(5) . .
N8 C24 C25 C30 -0.6(8) . .
C1 C2 C3 C4 0.6(9) . .
C1 C6 C7 N1 -5.5(8) . .
C2 C1 C6 C5 -1.7(8) . .
C2 C1 C6 C7 179.0(5) . .
C2 C3 C4 Cl1 -171.0(5) . .
C2 C3 C4 Cl1X 170.3(5) . .
C2 C3 C4 C5 -1.1(10) . .
C3 C4 C5 C6 0.3(10) . .
C4 C5 C6 C1 1.2(9) . .
C4 C5 C6 C7 -179.5(6) . .
C5 C6 C7 N1 175.2(5) . .
C6 C1 C2 Cl2 -178.3(4) . .
C6 C1 C2 C3 0.8(8) . .
C7 N1 N2 C8 176.8(5) . .
C8 N3 N4 V2 -9.7(5) . .
C8 N3 N4 C9 166.1(5) . .
C9 C10 C15X O3 0.3(7) . .
C9 C10 C15X C14X -175.8(5) . .
C9 C10 C15 O3 -10.5(16) . .
C9 C10 C15 C14 169.0(8) . .
C12 C13 C14 Cl3 177.3(10) . .
C12 C13 C14 C15 -4(2) . .
C12 C11 C10 C9 -174.5(9) . .
C12 C11 C10 C15X 9.8(9) . .
C12 C11 C10 C15 4.6(13) . .
C13 C12 C11 C12X 69(3) . .
C13 C12 C11 C10 1.7(17) . .
C13 C14 C15 O3 -170.3(12) . .
C13 C14 C15 C10 10.3(19) . .
C13X C12X C11 C12 -117(4) . .
C13X C12X C11 C10 0.0 . .
C12X C13X C14X Cl3X 179.5(6) . .
C12X C13X C14X C15X 0.0 . .
C12X C11 C10 C9 175.7(5) . .
C12X C11 C10 C15X 0.0 . .
C12X C11 C10 C15 -5.2(9) . .
C11 C12 C13 C14 -1.9(19) . .
C11 C10 C15X O3 176.1(7) . .
C11 C10 C15X C14X 0.0 . .
C11 C10 C15 O3 170.5(7) . .
C11 C10 C15 C14 -10.1(15) . .
C10 C15X C14X Cl3X -179.5(6) . .
C10 C15X C14X C13X 0.0 . .
C15X O3 C15 C10 -51(7) . .
C15X O3 C15 C14 129(9) . .
C15X C10 C15 O3 57(6) . .
C15X C10 C15 C14 -124(8) . .
C14X C13X C12X Cl4X -176.8(7) . .
C14X C13X C12X C11 0.0 . .
C15 O3 C15X C10 121(8) . .
C15 O3 C15X C14X -63(8) . .
C15 C10 C15X O3 -115(7) . .
C15 C10 C15X C14X 69(7) . .
C16 C17 C18 C19 -1.5(9) . .
C16 C21 C22 N5 -7.8(9) . .
C17 C16 C21 C20 -2.4(8) . .
C17 C16 C21 C22 -178.6(5) . .
C17 C18 C19 Cl6 176.2(4) . .
C17 C18 C19 C20 -1.7(9) . .
C18 C19 C20 C21 2.8(9) . .
C19 C20 C21 C16 -0.6(8) . .
C19 C20 C21 C22 175.7(5) . .
C20 C21 C22 N5 176.0(5) . .
C21 C16 C17 Cl5 -179.1(4) . .
C21 C16 C17 C18 3.5(8) . .
C22 N5 N6 C23 -177.3(5) . .
C23 N7 N8 V4 -9.6(5) . .
C23 N7 N8 C24 170.4(5) . .
C24 C25 C30 O11 1.2(7) . .
C24 C25 C30 C29X 173.9(5) . .
C24 C25 C30 C29 -173.8(8) . .
C26 C27 C28 C29 -0.3(19) . .
C26 C25 C30 O11 173.2(7) . .
C26 C25 C30 C29X -14.1(7) . .
C26 C25 C30 C29 -1.9(11) . .
C27 C26 C25 C24 176.6(9) . .
C27 C26 C25 C26X -114(3) . .
C27 C26 C25 C30 4.4(14) . .
C27 C28 C29 Cl7 175.2(11) . .
C27 C28 C29 C30 2.9(19) . .
C27X C26X C25 C24 -174.4(5) . .
C27X C26X C25 C26 68(3) . .
C27X C26X C25 C30 0.0 . .
C26X C27X C28X C29X 0.0 . .
C26X C25 C30 O11 -172.7(5) . .
C26X C25 C30 C29X 0.0 . .
C26X C25 C30 C29 12.3(8) . .
C25 C26 C27 Cl8 175.8(8) . .
C25 C26 C27 C28 -3.5(19) . .
C25 C30 C29X Cl7X 174.4(7) . .
C25 C30 C29X C28X 0.0 . .
C25 C30 C29 Cl7 -174.4(6) . .
C25 C30 C29 C28 -1.7(16) . .
C30 C29X C28X C27X 0.0 . .
C29X C30 C29 Cl7 -102(3) . .
C29X C30 C29 C28 71(3) . .
C28X C27X C26X C25 0.0 . .
C29 C30 C29X Cl7X 60(3) . .
C29 C30 C29X C28X -114(3) . .
