#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:33:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179901 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/97/7019798.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_7019798
loop_
_publ_author_name
'Han, Li-Wei'
'Lin, Jing-Xiang'
'Lü, Jian'
'Cao, Rong'
_publ_section_title
;
 New types of hybrid solids of tetravanadate polyanions and cucurbituril.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10080
_journal_page_last               10084
_journal_paper_doi               10.1039/c2dt30559c
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C80 H144 N44 O46 V4'
_chemical_formula_weight         2662.15
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.945(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   37.778(14)
_cell_length_b                   14.420(5)
_cell_length_c                   21.471(7)
_cell_measurement_temperature    293(2)
_cell_volume                     11484(7)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Mercury
;
_diffrn_measurement_method       dtprofit.ref
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            36207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  0.9276
_exptl_absorpt_correction_T_min  0.9200
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     887
_refine_ls_number_reflns         10080
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.086
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1197P)²+19.5580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2270
_reflns_number_gt                7945
_reflns_number_total             10080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30559c.txt
_cod_data_source_block           complex1
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
V1 V 0.438180(11) 0.10018(3) 0.204963(19) 0.03707(12) Uani 1 1 d .
V2 V 0.515435(11) 0.09899(3) 0.14872(2) 0.04021(12) Uani 1 1 d .
O11 O 0.52155(6) 0.0472(2) 0.08463(11) 0.0830(9) Uani 1 1 d .
O12 O 0.51024(6) 0.21052(17) 0.13490(12) 0.0759(8) Uani 1 1 d .
O13 O 0.47538(5) 0.05446(15) 0.17282(9) 0.0512(6) Uani 1 1 d .
O14 O 0.43518(6) 0.21176(16) 0.19019(11) 0.0655(7) Uani 1 1 d .
O15 O 0.40014(6) 0.05028(19) 0.17247(10) 0.0707(8) Uani 1 1 d .
O16 O 0.44629(5) 0.08132(16) 0.28918(8) 0.0520(6) Uani 1 1 d .
C1 C 0.46374(6) 0.70026(15) 0.48219(11) 0.0298(6) Uani 1 1 d .
H1A H 0.4713 0.7255 0.5245 0.036 Uiso 1 1 calc R
H1B H 0.4846 0.6997 0.4619 0.036 Uiso 1 1 calc R
C2 C 0.38574(6) 0.69775(16) 0.54472(10) 0.0290(6) Uani 1 1 d .
H2A H 0.4037 0.7218 0.5793 0.035 Uiso 1 1 calc R
H2B H 0.3630 0.6948 0.5593 0.035 Uiso 1 1 calc R
C3 C 0.45641(6) 0.53984(16) 0.44385(10) 0.0304(6) Uani 1 1 d .
C4 C 0.43300(6) 0.56926(16) 0.53617(10) 0.0278(5) Uani 1 1 d .
C5 C 0.42674(6) 0.46287(16) 0.51653(10) 0.0285(6) Uani 1 1 d .
C6 C 0.45454(7) 0.58684(17) 0.60274(11) 0.0354(6) Uani 1 1 d .
H6A H 0.4416 0.5623 0.6335 0.053 Uiso 1 1 calc R
H6B H 0.4579 0.6523 0.6093 0.053 Uiso 1 1 calc R
H6C H 0.4776 0.5569 0.6073 0.053 Uiso 1 1 calc R
C7 C 0.44289(7) 0.39218(17) 0.56641(12) 0.0377(7) Uani 1 1 d .
H7A H 0.4317 0.3981 0.6028 0.057 Uiso 1 1 calc R
H7B H 0.4683 0.4030 0.5788 0.057 Uiso 1 1 calc R
H7C H 0.4389 0.3308 0.5492 0.057 Uiso 1 1 calc R
C8 C 0.37056(6) 0.53860(16) 0.51166(10) 0.0290(6) Uani 1 1 d .
C9 C 0.44552(6) 0.37516(16) 0.42189(11) 0.0327(6) Uani 1 1 d .
H9A H 0.4662 0.3822 0.4015 0.039 Uiso 1 1 calc R
H9B H 0.4500 0.3219 0.4499 0.039 Uiso 1 1 calc R
C10 C 0.36645(6) 0.37373(16) 0.48410(10) 0.0298(6) Uani 1 1 d .
H10A H 0.3437 0.3796 0.4984 0.036 Uiso 1 1 calc R
H10B H 0.3792 0.3215 0.5063 0.036 Uiso 1 1 calc R
C11 C 0.41347(6) 0.37498(15) 0.31082(10) 0.0290(6) Uani 1 1 d .
C12 C 0.38284(6) 0.30254(15) 0.38289(10) 0.0278(5) Uani 1 1 d .
C13 C 0.35959(6) 0.29578(15) 0.31348(10) 0.0281(5) Uani 1 1 d .
C14 C 0.32605(6) 0.37154(15) 0.37971(10) 0.0286(6) Uani 1 1 d .
C15 C 0.39417(7) 0.20938(16) 0.41502(12) 0.0391(7) Uani 1 1 d .
H15A H 0.4097 0.1773 0.3916 0.059 Uiso 1 1 calc R
H15B H 0.3731 0.1725 0.4159 0.059 Uiso 1 1 calc R
H15C H 0.4068 0.2201 0.4576 0.059 Uiso 1 1 calc R
C16 C 0.35201(7) 0.19619(16) 0.28821(12) 0.0405(7) Uani 1 1 d .
H16A H 0.3377 0.1642 0.3138 0.061 Uiso 1 1 calc R
H16B H 0.3744 0.1639 0.2900 0.061 Uiso 1 1 calc R
H16C H 0.3393 0.1985 0.2451 0.061 Uiso 1 1 calc R
C17 C 0.37273(6) 0.35695(16) 0.20745(10) 0.0302(6) Uani 1 1 d .
H17A H 0.3605 0.3014 0.1893 0.036 Uiso 1 1 calc R
H17B H 0.3950 0.3623 0.1914 0.036 Uiso 1 1 calc R
C18 C 0.29447(6) 0.35261(16) 0.26946(11) 0.0310(6) Uani 1 1 d .
H18A H 0.2923 0.2976 0.2430 0.037 Uiso 1 1 calc R
H18B H 0.2733 0.3555 0.2888 0.037 Uiso 1 1 calc R
C19 C 0.36449(6) 0.51879(16) 0.17155(10) 0.0303(6) Uani 1 1 d .
C20 C 0.31067(6) 0.43770(15) 0.17232(10) 0.0272(5) Uani 1 1 d .
C21 C 0.30172(6) 0.54123(16) 0.14826(10) 0.0294(6) Uani 1 1 d .
C22 C 0.27832(6) 0.51487(16) 0.24175(10) 0.0290(6) Uani 1 1 d .
C23 C 0.29528(7) 0.36295(17) 0.12528(11) 0.0357(6) Uani 1 1 d .
H23A H 0.2694 0.3661 0.1174 0.054 Uiso 1 1 calc R
H23B H 0.3030 0.3032 0.1424 0.054 Uiso 1 1 calc R
H23C H 0.3037 0.3722 0.0863 0.054 Uiso 1 1 calc R
C24 C 0.27801(7) 0.55024(18) 0.08291(11) 0.0376(7) Uani 1 1 d .
H24A H 0.2547 0.5239 0.0836 0.056 Uiso 1 1 calc R
H24B H 0.2890 0.5179 0.0524 0.056 Uiso 1 1 calc R
H24C H 0.2753 0.6146 0.0715 0.056 Uiso 1 1 calc R
C25 C 0.34499(6) 0.67437(16) 0.13207(10) 0.0303(6) Uani 1 1 d .
H25A H 0.3679 0.6744 0.1179 0.036 Uiso 1 1 calc R
H25B H 0.3266 0.6928 0.0963 0.036 Uiso 1 1 calc R
C26 C 0.26725(6) 0.67052(16) 0.19674(11) 0.0301(6) Uani 1 1 d .
H26A H 0.2580 0.6876 0.1530 0.036 Uiso 1 1 calc R
H26B H 0.2469 0.6671 0.2183 0.036 Uiso 1 1 calc R
C27 C 0.37881(6) 0.77138(16) 0.21553(11) 0.0317(6) Uani 1 1 d .
C28 C 0.33487(6) 0.86498(15) 0.24951(10) 0.0278(5) Uani 1 1 d .
C29 C 0.31617(6) 0.79724(16) 0.19469(10) 0.0296(6) Uani 1 1 d .
C30 C 0.29239(6) 0.76910(15) 0.28733(11) 0.0285(6) Uani 1 1 d .
C31 C 0.29534(7) 0.84467(19) 0.13553(12) 0.0413(7) Uani 1 1 d .
H31A H 0.2757 0.8794 0.1464 0.062 Uiso 1 1 calc R
H31B H 0.2861 0.7987 0.1044 0.062 Uiso 1 1 calc R
H31C H 0.3111 0.8858 0.1186 0.062 Uiso 1 1 calc R
C32 C 0.32944(7) 0.96797(17) 0.23604(13) 0.0425(7) Uani 1 1 d .
H32A H 0.3043 0.9827 0.2310 0.064 Uiso 1 1 calc R
H32B H 0.3378 0.9833 0.1978 0.064 Uiso 1 1 calc R
H32C H 0.3428 1.0029 0.2708 0.064 Uiso 1 1 calc R
C33 C 0.40251(6) 0.88210(17) 0.30073(11) 0.0319(6) Uani 1 1 d .
H33A H 0.4243 0.8753 0.2835 0.038 Uiso 1 1 calc R
H33B H 0.3976 0.9479 0.3031 0.038 Uiso 1 1 calc R
C34 C 0.32342(6) 0.88101(16) 0.36521(11) 0.0304(6) Uani 1 1 d .
H34A H 0.3269 0.9471 0.3602 0.036 Uiso 1 1 calc R
H34B H 0.3018 0.8728 0.3828 0.036 Uiso 1 1 calc R
C35 C 0.43070(7) 0.87369(18) 0.53114(12) 0.0412(7) Uani 1 1 d .
H35A H 0.4133 0.9096 0.5481 0.062 Uiso 1 1 calc R
H35B H 0.4479 0.9145 0.5177 0.062 Uiso 1 1 calc R
H35C H 0.4430 0.8325 0.5632 0.062 Uiso 1 1 calc R
C36 C 0.43663(6) 0.78285(16) 0.38494(11) 0.0297(6) Uani 1 1 d .
C37 C 0.39120(6) 0.87568(16) 0.41520(11) 0.0298(6) Uani 1 1 d .
C38 C 0.41142(6) 0.81697(16) 0.47435(10) 0.0286(6) Uani 1 1 d .
C39 C 0.34924(6) 0.78330(15) 0.45559(11) 0.0283(5) Uani 1 1 d .
C40 C 0.39433(7) 0.98025(17) 0.42241(13) 0.0404(7) Uani 1 1 d .
H40A H 0.3827 1.0000 0.4562 0.061 Uiso 1 1 calc R
H40B H 0.3830 1.0094 0.3836 0.061 Uiso 1 1 calc R
H40C H 0.4193 0.9975 0.4321 0.061 Uiso 1 1 calc R
N1 N 0.37269(5) 0.83811(13) 0.25793(9) 0.0305(5) Uani 1 1 d .
N2 N 0.31792(5) 0.83749(13) 0.30302(9) 0.0301(5) Uani 1 1 d .
N3 N 0.29157(5) 0.74342(13) 0.22619(9) 0.0291(5) Uani 1 1 d .
N4 N 0.34648(5) 0.74263(13) 0.18176(9) 0.0299(5) Uani 1 1 d .
N5 N 0.33732(5) 0.58000(13) 0.15046(9) 0.0301(5) Uani 1 1 d .
N6 N 0.28366(5) 0.57889(13) 0.19783(9) 0.0317(5) Uani 1 1 d .
N7 N 0.29489(5) 0.43318(13) 0.22970(9) 0.0298(5) Uani 1 1 d .
N8 N 0.35008(5) 0.43715(13) 0.18603(9) 0.0304(5) Uani 1 1 d .
N9 N 0.32629(5) 0.34322(13) 0.31955(9) 0.0298(5) Uani 1 1 d .
N10 N 0.38150(5) 0.34652(13) 0.27610(9) 0.0292(5) Uani 1 1 d .
N11 N 0.41407(5) 0.35608(13) 0.37354(9) 0.0298(5) Uani 1 1 d .
N12 N 0.35898(5) 0.35338(13) 0.41691(9) 0.0291(5) Uani 1 1 d .
N13 N 0.44276(5) 0.45685(13) 0.45981(9) 0.0318(5) Uani 1 1 d .
N14 N 0.38727(5) 0.45627(13) 0.50180(9) 0.0299(5) Uani 1 1 d .
N15 N 0.45171(5) 0.60508(13) 0.48762(9) 0.0301(5) Uani 1 1 d .
N16 N 0.39603(5) 0.60476(13) 0.52977(9) 0.0303(5) Uani 1 1 d .
N17 N 0.43662(5) 0.76107(13) 0.44658(9) 0.0293(5) Uani 1 1 d .
N18 N 0.38202(5) 0.76199(13) 0.49159(9) 0.0303(5) Uani 1 1 d .
N19 N 0.35403(5) 0.84453(13) 0.40984(9) 0.0309(5) Uani 1 1 d .
N20 N 0.40862(5) 0.84336(13) 0.36427(9) 0.0312(5) Uani 1 1 d .
O1 O 0.40843(4) 0.74366(12) 0.20869(9) 0.0418(5) Uani 1 1 d .
O2 O 0.45784(4) 0.75423(12) 0.35289(8) 0.0405(5) Uani 1 1 d .
O3 O 0.47152(4) 0.55225(12) 0.39866(8) 0.0381(4) Uani 1 1 d .
O4 O 0.39684(4) 0.53402(12) 0.17528(8) 0.0401(5) Uani 1 1 d .
O5 O 0.43828(4) 0.41063(12) 0.28960(8) 0.0381(5) Uani 1 1 d .
O6 O 0.27266(4) 0.73967(12) 0.32188(7) 0.0341(4) Uani 1 1 d .
O7 O 0.31995(4) 0.75428(12) 0.46433(8) 0.0369(4) Uani 1 1 d .
O8 O 0.33785(4) 0.54850(12) 0.50579(8) 0.0368(4) Uani 1 1 d .
O9 O 0.26128(4) 0.52588(12) 0.28418(8) 0.0397(5) Uani 1 1 d .
O10 O 0.29988(4) 0.40399(12) 0.39899(8) 0.0387(5) Uani 1 1 d .
N21 N 0.27519(6) 0.59548(15) 0.41395(10) 0.0392(6) Uani 1 1 d D
H19 H 0.2585(7) 0.5929(19) 0.4317(13) 0.047 Uiso 1 1 d D
H36 H 0.3021(7) 0.5906(18) 0.4475(13) 0.047 Uiso 1 1 d D
H38 H 0.2788(7) 0.645(2) 0.4012(13) 0.047 Uiso 1 1 d D
H44 H 0.2795(7) 0.538(2) 0.3968(12) 0.047 Uiso 1 1 d D
N22 N 0.5000 0.3216(2) 0.2500 0.0490(10) Uani 1 2 d SD
H2 H 0.5210(7) 0.366(2) 0.2436(14) 0.059 Uiso 1 1 d D
H26 H 0.5089(8) 0.286(2) 0.2753(13) 0.059 Uiso 1 1 d D
O1W O 0.68284(5) -0.07607(15) 0.53130(12) 0.0683(7) Uani 1 1 d D
H1WA H 0.6895(9) -0.0955(11) 0.5740(5) 0.082 Uiso 1 1 d D
H1WB H 0.6903(7) -0.0197(8) 0.5235(9) 0.082 Uiso 1 1 d D
O2W O 0.28520(6) 0.09703(17) 0.02082(11) 0.0705(7) Uani 1 1 d D
H2WA H 0.2969(5) 0.1361(8) -0.0065(9) 0.085 Uiso 1 1 d D
H2WB H 0.2966(6) 0.0377(7) 0.0140(12) 0.085 Uiso 1 1 d D
O3W O 0.46395(11) 0.6002(2) 0.26352(16) 0.0495(11) Uani 0.50 1 d PD
H3WA H 0.4763(6) 0.5432(7) 0.260(2) 0.059 Uiso 0.50 1 d PD
H3WB H 0.4801(5) 0.6454(8) 0.2558(19) 0.059 Uiso 0.50 1 d PD
O4W O 0.33973(7) 0.15994(18) 0.12967(12) 0.0819(9) Uani 1 1 d D
H4WA H 0.3232(3) 0.1238(15) 0.1505(10) 0.098 Uiso 1 1 d D
H4WB H 0.3613(3) 0.1203(14) 0.1409(14) 0.098 Uiso 1 1 d D
O5W O 0.28247(6) 0.24946(16) 0.47605(11) 0.0761(7) Uani 1 1 d D
H5WA H 0.2911(6) 0.3068(7) 0.4644(13) 0.091 Uiso 1 1 d D
H5WB H 0.2934(5) 0.2035(8) 0.4560(11) 0.091 Uiso 1 1 d D
O6W O 0.51891(10) -0.1187(2) 0.46530(14) 0.0797(11) Uani 0.75 1 d PD
H6WA H 0.5427(3) -0.1279(15) 0.4624(16) 0.096 Uiso 0.75 1 d PD
H6WB H 0.5104(5) -0.0658(10) 0.4420(13) 0.096 Uiso 0.75 1 d PD
O7W O 0.51728(13) -0.1520(4) 0.3098(2) 0.1042(16) Uani 0.50 1 d PD
H7WA H 0.5170(10) -0.2149(8) 0.2967(11) 0.125 Uiso 0.50 1 d PD
H7WB H 0.5350(6) -0.1498(19) 0.3476(8) 0.125 Uiso 0.50 1 d PD
O8W O 0.62765(12) -0.0727(3) 0.4216(2) 0.1154(18) Uani 0.50 1 d PDU
H8WA H 0.60609(19) -0.1082(6) 0.4199(6) 0.138 Uiso 0.50 1 d PD
H8WB H 0.6229(4) -0.0369(7) 0.3835(4) 0.138 Uiso 0.50 1 d PD
O9W O 0.57582(13) -0.1800(3) 0.4185(2) 0.0917(19) Uani 0.50 1 d PDU
H9WA H 0.59580(16) -0.1366(8) 0.4253(9) 0.110 Uiso 0.50 1 d PD
H9WB H 0.5584(2) -0.1476(10) 0.3874(6) 0.110 Uiso 0.50 1 d PD
O10W O 0.3621(3) 0.5977(7) 0.3468(5) 0.105(4) Uani 0.25 1 d PDU
H10D H 0.3491(4) 0.5419(11) 0.335(2) 0.126 Uiso 0.25 1 d PD
H10C H 0.3829(3) 0.5938(19) 0.3302(11) 0.126 Uiso 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'
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
O15 V1 O14 108.99(12) . .
O15 V1 O16 109.27(11) . .
O14 V1 O16 109.61(11) . .
O15 V1 O13 111.13(11) . .
O14 V1 O13 108.35(11) . .
O16 V1 O13 109.47(9) . .
O11 V2 O12 109.27(15) . .
O11 V2 O16 109.99(11) . 2_655
O12 V2 O16 109.05(11) . 2_655
O11 V2 O13 109.95(12) . .
O12 V2 O13 108.80(11) . .
O16 V2 O13 109.75(9) 2_655 .
V1 O13 V2 137.31(13) . .
V2 O16 V1 133.47(12) 2_655 .
N17 C1 N15 114.31(18) . .
N17 C1 H1A 108.7 . .
N15 C1 H1A 108.7 . .
N17 C1 H1B 108.7 . .
N15 C1 H1B 108.7 . .
H1A C1 H1B 107.6 . .
N16 C2 N18 113.91(18) . .
N16 C2 H2A 108.8 . .
N18 C2 H2A 108.8 . .
N16 C2 H2B 108.8 . .
N18 C2 H2B 108.8 . .
H2A C2 H2B 107.7 . .
O3 C3 N15 125.7(2) . .
O3 C3 N13 125.3(2) . .
N15 C3 N13 109.0(2) . .
N15 C4 N16 112.97(18) . .
N15 C4 C6 111.46(18) . .
N16 C4 C6 110.98(19) . .
N15 C4 C5 102.64(17) . .
N16 C4 C5 102.67(16) . .
C6 C4 C5 115.66(18) . .
N13 C5 N14 112.40(17) . .
N13 C5 C7 111.88(19) . .
N14 C5 C7 111.36(19) . .
N13 C5 C4 102.29(17) . .
N14 C5 C4 102.29(17) . .
C7 C5 C4 116.02(18) . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
O8 C8 N16 126.4(2) . .
O8 C8 N14 124.5(2) . .
N16 C8 N14 109.16(19) . .
N11 C9 N13 114.91(18) . .
N11 C9 H9A 108.5 . .
N13 C9 H9A 108.5 . .
N11 C9 H9B 108.5 . .
N13 C9 H9B 108.5 . .
H9A C9 H9B 107.5 . .
N14 C10 N12 115.15(19) . .
N14 C10 H10A 108.5 . .
N12 C10 H10A 108.5 . .
N14 C10 H10B 108.5 . .
N12 C10 H10B 108.5 . .
H10A C10 H10B 107.5 . .
O5 C11 N10 125.8(2) . .
O5 C11 N11 125.1(2) . .
N10 C11 N11 109.1(2) . .
N11 C12 N12 113.34(18) . .
N11 C12 C15 111.25(18) . .
N12 C12 C15 111.14(19) . .
N11 C12 C13 102.85(17) . .
N12 C12 C13 102.53(17) . .
C15 C12 C13 115.29(18) . .
N10 C13 N9 113.82(18) . .
N10 C13 C16 111.17(19) . .
N9 C13 C16 111.24(19) . .
N10 C13 C12 102.49(17) . .
N9 C13 C12 102.75(17) . .
C16 C13 C12 114.92(18) . .
O10 C14 N9 125.8(2) . .
O10 C14 N12 125.0(2) . .
N9 C14 N12 109.15(19) . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N10 C17 N8 114.08(18) . .
N10 C17 H17A 108.7 . .
N8 C17 H17A 108.7 . .
N10 C17 H17B 108.7 . .
N8 C17 H17B 108.7 . .
H17A C17 H17B 107.6 . .
N7 C18 N9 114.23(18) . .
N7 C18 H18A 108.7 . .
N9 C18 H18A 108.7 . .
N7 C18 H18B 108.7 . .
N9 C18 H18B 108.7 . .
H18A C18 H18B 107.6 . .
O4 C19 N8 125.2(2) . .
O4 C19 N5 125.6(2) . .
N8 C19 N5 109.14(19) . .
N8 C20 N7 113.02(17) . .
N8 C20 C23 112.17(19) . .
N7 C20 C23 111.22(19) . .
N8 C20 C21 102.45(17) . .
N7 C20 C21 102.61(17) . .
C23 C20 C21 114.77(18) . .
N5 C21 N6 112.87(18) . .
N5 C21 C24 112.19(19) . .
N6 C21 C24 111.28(19) . .
N5 C21 C20 102.25(17) . .
N6 C21 C20 102.12(17) . .
C24 C21 C20 115.51(18) . .
O9 C22 N6 126.6(2) . .
O9 C22 N7 124.9(2) . .
N6 C22 N7 108.44(19) . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C21 C24 H24A 109.5 . .
C21 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C21 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N4 C25 N5 114.63(19) . .
N4 C25 H25A 108.6 . .
N5 C25 H25A 108.6 . .
N4 C25 H25B 108.6 . .
N5 C25 H25B 108.6 . .
H25A C25 H25B 107.6 . .
N3 C26 N6 114.54(18) . .
N3 C26 H26A 108.6 . .
N6 C26 H26A 108.6 . .
N3 C26 H26B 108.6 . .
N6 C26 H26B 108.6 . .
H26A C26 H26B 107.6 . .
O1 C27 N4 125.8(2) . .
O1 C27 N1 125.5(2) . .
N4 C27 N1 108.6(2) . .
N1 C28 N2 113.14(17) . .
N1 C28 C32 112.16(19) . .
N2 C28 C32 110.4(2) . .
N1 C28 C29 102.48(17) . .
N2 C28 C29 102.38(17) . .
C32 C28 C29 115.79(18) . .
N4 C29 N3 112.96(18) . .
N4 C29 C31 112.6(2) . .
N3 C29 C31 110.42(18) . .
N4 C29 C28 102.59(17) . .
N3 C29 C28 102.40(17) . .
C31 C29 C28 115.37(19) . .
O6 C30 N3 125.9(2) . .
O6 C30 N2 125.4(2) . .
N3 C30 N2 108.6(2) . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C28 C32 H32A 109.5 . .
C28 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C28 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N20 C33 N1 113.04(19) . .
N20 C33 H33A 109.0 . .
N1 C33 H33A 109.0 . .
N20 C33 H33B 109.0 . .
N1 C33 H33B 109.0 . .
H33A C33 H33B 107.8 . .
N19 C34 N2 113.98(19) . .
N19 C34 H34A 108.8 . .
N2 C34 H34A 108.8 . .
N19 C34 H34B 108.8 . .
N2 C34 H34B 108.8 . .
H34A C34 H34B 107.7 . .
C38 C35 H35A 109.5 . .
C38 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C38 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O2 C36 N17 126.2(2) . .
O2 C36 N20 125.3(2) . .
N17 C36 N20 108.5(2) . .
N20 C37 N19 114.09(18) . .
N20 C37 C40 110.9(2) . .
N19 C37 C40 111.67(19) . .
N20 C37 C38 102.22(17) . .
N19 C37 C38 101.99(18) . .
C40 C37 C38 115.44(19) . .
N17 C38 N18 112.87(18) . .
N17 C38 C35 111.83(18) . .
N18 C38 C35 110.8(2) . .
N17 C38 C37 102.64(18) . .
N18 C38 C37 102.49(16) . .
C35 C38 C37 115.69(19) . .
O7 C39 N19 125.3(2) . .
O7 C39 N18 125.6(2) . .
N19 C39 N18 108.96(19) . .
C37 C40 H40A 109.5 . .
C37 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C37 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C27 N1 C33 121.04(19) . .
C27 N1 C28 112.83(18) . .
C33 N1 C28 125.77(19) . .
C30 N2 C34 120.38(19) . .
C30 N2 C28 112.98(18) . .
C34 N2 C28 126.37(18) . .
C30 N3 C26 120.82(19) . .
C30 N3 C29 113.58(18) . .
C26 N3 C29 125.58(18) . .
C27 N4 C25 120.39(19) . .
C27 N4 C29 113.05(18) . .
C25 N4 C29 125.89(17) . .
C19 N5 C21 113.35(19) . .
C19 N5 C25 121.12(19) . .
C21 N5 C25 125.53(18) . .
C22 N6 C26 120.5(2) . .
C22 N6 C21 113.60(19) . .
C26 N6 C21 125.21(19) . .
C22 N7 C18 121.28(19) . .
C22 N7 C20 112.95(18) . .
C18 N7 C20 125.71(19) . .
C19 N8 C17 121.49(19) . .
C19 N8 C20 112.74(18) . .
C17 N8 C20 125.55(19) . .
C14 N9 C13 112.83(17) . .
C14 N9 C18 121.35(19) . .
C13 N9 C18 125.53(18) . .
C11 N10 C13 112.91(18) . .
C11 N10 C17 122.19(19) . .
C13 N10 C17 124.51(17) . .
C11 N11 C9 121.69(19) . .
C11 N11 C12 112.24(17) . .
C9 N11 C12 125.32(19) . .
C14 N12 C10 121.76(19) . .
C14 N12 C12 112.49(18) . .
C10 N12 C12 125.35(17) . .
C3 N13 C9 119.9(2) . .
C3 N13 C5 113.01(18) . .
C9 N13 C5 127.05(19) . .
C8 N14 C10 120.63(19) . .
C8 N14 C5 112.77(18) . .
C10 N14 C5 126.40(18) . .
C3 N15 C1 120.7(2) . .
C3 N15 C4 113.06(18) . .
C1 N15 C4 126.20(19) . .
C8 N16 C2 120.53(19) . .
C8 N16 C4 113.04(18) . .
C2 N16 C4 126.30(18) . .
C36 N17 C1 121.44(19) . .
C36 N17 C38 113.02(18) . .
C1 N17 C38 124.67(18) . .
C39 N18 C2 121.98(19) . .
C39 N18 C38 112.60(18) . .
C2 N18 C38 125.17(17) . .
C39 N19 C34 120.91(19) . .
C39 N19 C37 113.69(18) . .
C34 N19 C37 125.06(19) . .
C36 N20 C33 121.4(2) . .
C36 N20 C37 112.94(18) . .
C33 N20 C37 124.67(19) . .
H19 N21 H36 113(2) . .
H19 N21 H38 114(3) . .
H36 N21 H38 95(2) . .
H19 N21 H44 111(3) . .
H36 N21 H44 90(2) . .
H38 N21 H44 128(3) . .
H2 N22 H26 105(3) . .
H1WA O1W H1WB 114.8(16) . .
H2WA O2W H2WB 98.6(15) . .
H3WA O3W H3WB 103.9(18) . .
H4WA O4W H4WB 98.5(15) . .
H5WA O5W H5WB 107.4(17) . .
H6WA O6W H6WB 108.9(19) . .
H7WA O7W H7WB 104.5(19) . .
H8WA O8W H8WB 103.8(9) . .
H9WA O9W H9WB 101.6(10) . .
H10D O10W H10C 106(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
V1 O15 1.640(2) .
V1 O14 1.640(2) .
V1 O16 1.7964(19) .
V1 O13 1.804(2) .
V2 O11 1.621(3) .
V2 O12 1.640(3) .
V2 O16 1.7892(18) 2_655
V2 O13 1.808(2) .
O16 V2 1.7892(18) 2_655
C1 N17 1.451(3) .
C1 N15 1.457(3) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 N16 1.449(3) .
C2 N18 1.456(3) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C3 O3 1.229(3) .
C3 N15 1.365(3) .
C3 N13 1.372(3) .
C4 N15 1.460(3) .
C4 N16 1.469(3) .
C4 C6 1.526(3) .
C4 C5 1.597(3) .
C5 N13 1.462(3) .
C5 N14 1.467(3) .
C5 C7 1.520(3) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 O8 1.227(3) .
C8 N16 1.358(3) .
C8 N14 1.380(3) .
C9 N11 1.448(3) .
C9 N13 1.447(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N14 1.438(3) .
C10 N12 1.446(3) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 O5 1.230(3) .
C11 N10 1.357(3) .
C11 N11 1.370(3) .
C12 N11 1.455(3) .
C12 N12 1.461(3) .
C12 C15 1.533(3) .
C12 C13 1.583(3) .
C13 N10 1.455(3) .
C13 N9 1.459(3) .
C13 C16 1.543(3) .
C14 O10 1.234(3) .
C14 N9 1.356(3) .
C14 N12 1.370(3) .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 N10 1.456(3) .
C17 N8 1.460(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 N7 1.444(3) .
C18 N9 1.459(3) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 O4 1.229(3) .
C19 N8 1.358(3) .
C19 N5 1.364(3) .
C20 N8 1.462(3) .
C20 N7 1.469(3) .
C20 C23 1.516(3) .
C20 C21 1.595(3) .
C21 N5 1.449(3) .
C21 N6 1.473(3) .
C21 C24 1.520(3) .
C22 O9 1.222(3) .
C22 N6 1.362(3) .
C22 N7 1.381(3) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 N4 1.445(3) .
C25 N5 1.461(3) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 N3 1.459(3) .
C26 N6 1.458(3) .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 O1 1.223(3) .
C27 N4 1.361(3) .
C27 N1 1.374(3) .
C28 N1 1.458(3) .
C28 N2 1.472(3) .
C28 C32 1.519(3) .
C28 C29 1.589(3) .
C29 N4 1.459(3) .
C29 N3 1.470(3) .
C29 C31 1.523(3) .
C30 O6 1.223(3) .
C30 N3 1.358(3) .
C30 N2 1.376(3) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 N20 1.451(3) .
C33 N1 1.457(3) .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C34 N19 1.453(3) .
C34 N2 1.454(3) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 C38 1.533(3) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
C36 O2 1.223(3) .
C36 N17 1.360(3) .
C36 N20 1.378(3) .
C37 N20 1.456(3) .
C37 N19 1.458(3) .
C37 C40 1.518(3) .
C37 C38 1.595(3) .
C38 N17 1.458(3) .
C38 N18 1.468(3) .
C39 O7 1.230(3) .
C39 N19 1.358(3) .
C39 N18 1.364(3) .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9600 .
N21 H19 0.80(3) .
N21 H36 1.13(3) .
N21 H38 0.79(3) .
N21 H44 0.93(3) .
N22 H2 1.04(3) .
N22 H26 0.78(3) .
O1W H1WA 0.946(11) .
O1W H1WB 0.887(12) .
O2W H2WA 0.978(14) .
O2W H2WB 0.982(13) .
O3W H3WA 0.955(14) .
O3W H3WB 0.929(15) .
O4W H4WA 0.983(14) .
O4W H4WB 0.987(13) .
O5W H5WA 0.940(13) .
O5W H5WB 0.929(14) .
O6W H6WA 0.923(13) .
O6W H6WB 0.935(14) .
O7W H7WA 0.949(12) .
O7W H7WB 0.950(14) .
O8W H8WA 0.957(7) .
O8W H8WB 0.954(7) .
O9W H9WA 0.970(8) .
O9W H9WB 0.965(8) .
O10W H10D 0.950(15) .
O10W H10C 0.926(15) .
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
O15 V1 O13 V2 139.77(16) . .
O14 V1 O13 V2 20.05(19) . .
O16 V1 O13 V2 -99.44(17) . .
O11 V2 O13 V1 -140.18(17) . .
O12 V2 O13 V1 -20.55(19) . .
O16 V2 O13 V1 98.70(17) 2_655 .
O15 V1 O16 V2 168.52(17) . 2_655
O14 V1 O16 V2 -72.1(2) . 2_655
O13 V1 O16 V2 46.6(2) . 2_655
N15 C4 C5 N13 -0.41(19) . .
N16 C4 C5 N13 117.00(18) . .
C6 C4 C5 N13 -122.0(2) . .
N15 C4 C5 N14 -116.94(17) . .
N16 C4 C5 N14 0.5(2) . .
C6 C4 C5 N14 121.5(2) . .
N15 C4 C5 C7 121.6(2) . .
N16 C4 C5 C7 -120.9(2) . .
C6 C4 C5 C7 0.1(3) . .
N11 C12 C13 N10 0.1(2) . .
N12 C12 C13 N10 117.92(18) . .
C15 C12 C13 N10 -121.2(2) . .
N11 C12 C13 N9 -118.21(18) . .
N12 C12 C13 N9 -0.4(2) . .
C15 C12 C13 N9 120.5(2) . .
N11 C12 C13 C16 120.8(2) . .
N12 C12 C13 C16 -121.4(2) . .
C15 C12 C13 C16 -0.5(3) . .
N8 C20 C21 N5 1.9(2) . .
N7 C20 C21 N5 119.23(17) . .
C23 C20 C21 N5 -120.0(2) . .
N8 C20 C21 N6 -115.11(18) . .
N7 C20 C21 N6 2.27(19) . .
C23 C20 C21 N6 123.1(2) . .
N8 C20 C21 C24 124.0(2) . .
N7 C20 C21 C24 -118.6(2) . .
C23 C20 C21 C24 2.1(3) . .
N1 C28 C29 N4 0.6(2) . .
N2 C28 C29 N4 -116.81(18) . .
C32 C28 C29 N4 123.0(2) . .
N1 C28 C29 N3 117.91(18) . .
N2 C28 C29 N3 0.5(2) . .
C32 C28 C29 N3 -119.7(2) . .
N1 C28 C29 C31 -122.1(2) . .
N2 C28 C29 C31 120.5(2) . .
C32 C28 C29 C31 0.3(3) . .
N20 C37 C38 N17 -0.4(2) . .
N19 C37 C38 N17 117.83(18) . .
C40 C37 C38 N17 -120.9(2) . .
N20 C37 C38 N18 -117.62(18) . .
N19 C37 C38 N18 0.6(2) . .
C40 C37 C38 N18 121.9(2) . .
N20 C37 C38 C35 121.7(2) . .
N19 C37 C38 C35 -120.1(2) . .
C40 C37 C38 C35 1.2(3) . .
O1 C27 N1 C33 -1.0(4) . .
N4 C27 N1 C33 -179.90(19) . .
O1 C27 N1 C28 172.6(2) . .
N4 C27 N1 C28 -6.3(3) . .
N20 C33 N1 C27 -99.8(2) . .
N20 C33 N1 C28 87.5(3) . .
N2 C28 N1 C27 112.8(2) . .
C32 C28 N1 C27 -121.5(2) . .
C29 C28 N1 C27 3.4(2) . .
N2 C28 N1 C33 -74.0(3) . .
C32 C28 N1 C33 51.7(3) . .
C29 C28 N1 C33 176.5(2) . .
O6 C30 N2 C34 0.3(3) . .
N3 C30 N2 C34 177.24(18) . .
O6 C30 N2 C28 -174.0(2) . .
N3 C30 N2 C28 2.9(2) . .
N19 C34 N2 C30 99.5(2) . .
N19 C34 N2 C28 -87.0(3) . .
N1 C28 N2 C30 -111.6(2) . .
C32 C28 N2 C30 121.8(2) . .
C29 C28 N2 C30 -2.0(2) . .
N1 C28 N2 C34 74.5(3) . .
C32 C28 N2 C34 -52.1(3) . .
C29 C28 N2 C34 -175.98(19) . .
O6 C30 N3 C26 -4.1(3) . .
N2 C30 N3 C26 179.02(18) . .
O6 C30 N3 C29 174.3(2) . .
N2 C30 N3 C29 -2.5(2) . .
N6 C26 N3 C30 -96.4(2) . .
N6 C26 N3 C29 85.4(3) . .
N4 C29 N3 C30 110.8(2) . .
C31 C29 N3 C30 -122.2(2) . .
C28 C29 N3 C30 1.2(2) . .
N4 C29 N3 C26 -70.8(3) . .
C31 C29 N3 C26 56.2(3) . .
C28 C29 N3 C26 179.57(19) . .
O1 C27 N4 C25 -0.9(4) . .
N1 C27 N4 C25 177.99(19) . .
O1 C27 N4 C29 -172.1(2) . .
N1 C27 N4 C29 6.8(3) . .
N5 C25 N4 C27 99.8(2) . .
N5 C25 N4 C29 -90.3(3) . .
N3 C29 N4 C27 -114.0(2) . .
C31 C29 N4 C27 120.1(2) . .
C28 C29 N4 C27 -4.5(2) . .
N3 C29 N4 C25 75.4(3) . .
C31 C29 N4 C25 -50.5(3) . .
C28 C29 N4 C25 -175.1(2) . .
O4 C19 N5 C21 177.0(2) . .
N8 C19 N5 C21 -1.2(3) . .
O4 C19 N5 C25 -2.5(3) . .
N8 C19 N5 C25 179.29(19) . .
N6 C21 N5 C19 108.4(2) . .
C24 C21 N5 C19 -124.9(2) . .
C20 C21 N5 C19 -0.5(2) . .
N6 C21 N5 C25 -72.1(3) . .
C24 C21 N5 C25 54.6(3) . .
C20 C21 N5 C25 179.00(19) . .
N4 C25 N5 C19 -94.3(2) . .
N4 C25 N5 C21 86.2(3) . .
O9 C22 N6 C26 -2.3(3) . .
N7 C22 N6 C26 176.36(18) . .
O9 C22 N6 C21 -173.1(2) . .
N7 C22 N6 C21 5.6(2) . .
N3 C26 N6 C22 100.4(2) . .
N3 C26 N6 C21 -90.0(3) . .
N5 C21 N6 C22 -113.9(2) . .
C24 C21 N6 C22 118.9(2) . .
C20 C21 N6 C22 -4.9(2) . .
N5 C21 N6 C26 75.8(3) . .
C24 C21 N6 C26 -51.3(3) . .
C20 C21 N6 C26 -175.12(18) . .
O9 C22 N7 C18 -2.5(3) . .
N6 C22 N7 C18 178.74(18) . .
O9 C22 N7 C20 174.9(2) . .
N6 C22 N7 C20 -3.8(2) . .
N9 C18 N7 C22 -94.9(2) . .
N9 C18 N7 C20 88.0(3) . .
N8 C20 N7 C22 110.4(2) . .
C23 C20 N7 C22 -122.4(2) . .
C21 C20 N7 C22 0.8(2) . .
N8 C20 N7 C18 -72.4(3) . .
C23 C20 N7 C18 54.9(3) . .
C21 C20 N7 C18 178.06(18) . .
O4 C19 N8 C17 -0.7(3) . .
N5 C19 N8 C17 177.45(19) . .
O4 C19 N8 C20 -175.6(2) . .
N5 C19 N8 C20 2.6(3) . .
N10 C17 N8 C19 96.2(2) . .
N10 C17 N8 C20 -89.6(3) . .
N7 C20 N8 C19 -112.4(2) . .
C23 C20 N8 C19 120.9(2) . .
C21 C20 N8 C19 -2.7(2) . .
N7 C20 N8 C17 72.9(3) . .
C23 C20 N8 C17 -53.8(3) . .
C21 C20 N8 C17 -177.39(19) . .
O10 C14 N9 C13 -171.6(2) . .
N12 C14 N9 C13 4.8(3) . .
O10 C14 N9 C18 2.6(4) . .
N12 C14 N9 C18 179.06(19) . .
N10 C13 N9 C14 -112.6(2) . .
C16 C13 N9 C14 120.8(2) . .
C12 C13 N9 C14 -2.6(2) . .
N10 C13 N9 C18 73.4(3) . .
C16 C13 N9 C18 -53.1(3) . .
C12 C13 N9 C18 -176.6(2) . .
N7 C18 N9 C14 98.1(3) . .
N7 C18 N9 C13 -88.4(3) . .
O5 C11 N10 C13 172.2(2) . .
N11 C11 N10 C13 -6.7(3) . .
O5 C11 N10 C17 -1.0(3) . .
N11 C11 N10 C17 -179.84(19) . .
N9 C13 N10 C11 114.1(2) . .
C16 C13 N10 C11 -119.3(2) . .
C12 C13 N10 C11 3.9(2) . .
N9 C13 N10 C17 -72.9(3) . .
C16 C13 N10 C17 53.6(3) . .
C12 C13 N10 C17 176.88(19) . .
N8 C17 N10 C11 -99.2(2) . .
N8 C17 N10 C13 88.5(3) . .
O5 C11 N11 C9 -1.6(3) . .
N10 C11 N11 C9 177.30(19) . .
O5 C11 N11 C12 -172.1(2) . .
N10 C11 N11 C12 6.7(3) . .
N13 C9 N11 C11 103.5(2) . .
N13 C9 N11 C12 -87.2(3) . .
N12 C12 N11 C11 -114.0(2) . .
C15 C12 N11 C11 119.9(2) . .
C13 C12 N11 C11 -4.0(2) . .
N12 C12 N11 C9 75.9(3) . .
C15 C12 N11 C9 -50.2(3) . .
C13 C12 N11 C9 -174.2(2) . .
O10 C14 N12 C10 -1.7(3) . .
N9 C14 N12 C10 -178.22(19) . .
O10 C14 N12 C12 171.4(2) . .
N9 C14 N12 C12 -5.1(3) . .
N14 C10 N12 C14 -102.2(2) . .
N14 C10 N12 C12 85.6(3) . .
N11 C12 N12 C14 113.4(2) . .
C15 C12 N12 C14 -120.5(2) . .
C13 C12 N12 C14 3.3(2) . .
N11 C12 N12 C10 -73.8(3) . .
C15 C12 N12 C10 52.4(3) . .
C13 C12 N12 C10 176.09(19) . .
O3 C3 N13 C9 -0.3(3) . .
N15 C3 N13 C9 -177.93(18) . .
O3 C3 N13 C5 179.2(2) . .
N15 C3 N13 C5 1.5(2) . .
N11 C9 N13 C3 -95.3(2) . .
N11 C9 N13 C5 85.4(3) . .
N14 C5 N13 C3 108.4(2) . .
C7 C5 N13 C3 -125.5(2) . .
C4 C5 N13 C3 -0.6(2) . .
N14 C5 N13 C9 -72.2(3) . .
C7 C5 N13 C9 53.9(3) . .
C4 C5 N13 C9 178.76(19) . .
O8 C8 N14 C10 -0.8(3) . .
N16 C8 N14 C10 178.05(19) . .
O8 C8 N14 C5 -176.0(2) . .
N16 C8 N14 C5 2.9(3) . .
N12 C10 N14 C8 97.6(2) . .
N12 C10 N14 C5 -87.9(3) . .
N13 C5 N14 C8 -111.0(2) . .
C7 C5 N14 C8 122.6(2) . .
C4 C5 N14 C8 -2.0(2) . .
N13 C5 N14 C10 74.2(3) . .
C7 C5 N14 C10 -52.3(3) . .
C4 C5 N14 C10 -176.8(2) . .
O3 C3 N15 C1 2.5(3) . .
N13 C3 N15 C1 -179.86(18) . .
O3 C3 N15 C4 -179.5(2) . .
N13 C3 N15 C4 -1.8(2) . .
N17 C1 N15 C3 91.1(2) . .
N17 C1 N15 C4 -86.7(3) . .
N16 C4 N15 C3 -108.5(2) . .
C6 C4 N15 C3 125.8(2) . .
C5 C4 N15 C3 1.4(2) . .
N16 C4 N15 C1 69.5(3) . .
C6 C4 N15 C1 -56.3(3) . .
C5 C4 N15 C1 179.28(18) . .
O8 C8 N16 C2 0.3(3) . .
N14 C8 N16 C2 -178.50(19) . .
O8 C8 N16 C4 176.3(2) . .
N14 C8 N16 C4 -2.5(3) . .
N18 C2 N16 C8 -94.3(2) . .
N18 C2 N16 C4 90.3(2) . .
N15 C4 N16 C8 111.0(2) . .
C6 C4 N16 C8 -123.0(2) . .
C5 C4 N16 C8 1.2(2) . .
N15 C4 N16 C2 -73.3(3) . .
C6 C4 N16 C2 52.7(3) . .
C5 C4 N16 C2 176.9(2) . .
O2 C36 N17 C1 1.5(3) . .
N20 C36 N17 C1 -178.30(18) . .
O2 C36 N17 C38 171.3(2) . .
N20 C36 N17 C38 -8.5(2) . .
N15 C1 N17 C36 -100.2(2) . .
N15 C1 N17 C38 91.2(3) . .
N18 C38 N17 C36 115.0(2) . .
C35 C38 N17 C36 -119.3(2) . .
C37 C38 N17 C36 5.4(2) . .
N18 C38 N17 C1 -75.6(2) . .
C35 C38 N17 C1 50.1(3) . .
C37 C38 N17 C1 174.77(19) . .
O7 C39 N18 C2 2.2(4) . .
N19 C39 N18 C2 179.98(19) . .
O7 C39 N18 C38 -172.4(2) . .
N19 C39 N18 C38 5.4(3) . .
N16 C2 N18 C39 99.0(2) . .
N16 C2 N18 C38 -87.1(2) . .
N17 C38 N18 C39 -113.3(2) . .
C35 C38 N18 C39 120.4(2) . .
C37 C38 N18 C39 -3.6(2) . .
N17 C38 N18 C2 72.3(3) . .
C35 C38 N18 C2 -54.0(3) . .
C37 C38 N18 C2 -177.98(19) . .
O7 C39 N19 C34 -0.9(3) . .
N18 C39 N19 C34 -178.64(19) . .
O7 C39 N19 C37 172.8(2) . .
N18 C39 N19 C37 -5.0(3) . .
N2 C34 N19 C39 -101.7(2) . .
N2 C34 N19 C37 85.4(3) . .
N20 C37 N19 C39 111.9(2) . .
C40 C37 N19 C39 -121.3(2) . .
C38 C37 N19 C39 2.6(2) . .
N20 C37 N19 C34 -74.7(3) . .
C40 C37 N19 C34 52.1(3) . .
C38 C37 N19 C34 175.9(2) . .
O2 C36 N20 C33 -2.2(3) . .
N17 C36 N20 C33 177.59(19) . .
O2 C36 N20 C37 -171.5(2) . .
N17 C36 N20 C37 8.2(3) . .
N1 C33 N20 C36 103.1(2) . .
N1 C33 N20 C37 -88.9(3) . .
N19 C37 N20 C36 -113.9(2) . .
C40 C37 N20 C36 119.0(2) . .
C38 C37 N20 C36 -4.6(2) . .
N19 C37 N20 C33 77.2(3) . .
C40 C37 N20 C33 -50.0(3) . .
C38 C37 N20 C33 -173.58(19) . .
