#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:50:21 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195094 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/20/7042098.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_7042098
loop_
_publ_author_name
'Faraonov, Maxim A.'
'Konarev, Dmitri V.'
'Fatalov, Alexey M.'
'Khasanov, Salavat S.'
'Troyanov, Sergey I.'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Radical anion and dianion salts of titanyl macrocycles with acceptor
 substituents or an extended π-system.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3547
_journal_page_last               3555
_journal_paper_doi               10.1039/c6dt04896j
_journal_volume                  46
_journal_year                    2017
_chemical_compound_source        no
_chemical_formula_moiety
'(C64 H24 N16 Ti O), 2(C36 H30 N P2), 0.8(C7 H5 N) 1.3(C6 H4 Cl2)'
_chemical_formula_sum            'C149.4 H93.2 Cl2.6 N18.8 O P4 Ti'
_chemical_formula_weight         2431.57
_chemical_melting_point          ?
_chemical_name_common            no
_chemical_name_systematic
'di(bis(triphenylphosphoranylidene)ammonium) titanyl tetra(acenapheno)pyrazinoporphyrazene , dichlorobenzene, benzonitrile solvate'
_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-10
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-12 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.073(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.695(2)
_cell_length_b                   25.1999(8)
_cell_length_c                   27.4198(11)
_cell_measurement_reflns_used    12202
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1380
_cell_measurement_theta_min      1.7720
_cell_volume                     24883.3(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.0947
_diffrn_reflns_Laue_measured_fraction_full 0.928
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            68100
_diffrn_reflns_point_group_measured_fraction_full 0.928
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.707
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_description       prism
_exptl_crystal_F_000             10043
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: o-dichlorobenzene'
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.968
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1529
_refine_ls_number_reflns         20895
_refine_ls_number_restraints     797
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.1984
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1298P)²+186.4310P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.3277
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11354
_reflns_number_total             20895
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt04896j2.cif
_cod_data_source_block           2PPNTiOAcenaphPrzPz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7042097--7042099.cif.
;
_cod_original_cell_volume        24883.5(19)
_cod_original_formula_sum        'C149.40 H93.20 Cl2.60 N18.80 O P4 Ti'
_cod_database_code               7042098
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.921
_shelx_estimated_absorpt_t_max   0.965
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti 0.36486(4) 0.03763(5) 0.03934(5) 0.0465(4) Uani 1 1 d . U . . .
O O 0.36385(18) 0.0444(2) 0.0975(2) 0.0703(15) Uani 1 1 d . U . . .
N1 N 0.36129(16) -0.0440(2) 0.0254(2) 0.0431(11) Uani 1 1 d . U . . .
N2 N 0.31086(16) 0.0395(2) -0.0011(2) 0.0454(12) Uani 1 1 d . U . . .
N3 N 0.36943(16) 0.1134(2) 0.0099(2) 0.0435(12) Uani 1 1 d . U . . .
N4 N 0.42037(16) 0.0299(2) 0.0362(2) 0.0435(11) Uani 1 1 d . U . . .
N5 N 0.42866(16) -0.0659(2) 0.0478(2) 0.0430(12) Uani 1 1 d . U . . .
N6 N 0.29364(16) -0.0548(2) -0.0026(2) 0.0432(12) Uani 1 1 d . U . . .
N7 N 0.30329(16) 0.1344(2) -0.0204(2) 0.0399(12) Uani 1 1 d . U . . .
N8 N 0.43783(16) 0.1232(2) 0.0303(2) 0.0419(12) Uani 1 1 d . U . . .
N9 N 0.51535(17) 0.0800(2) 0.0570(2) 0.0458(12) Uani 1 1 d . U . . .
N10 N 0.51049(16) -0.0353(2) 0.0686(2) 0.0451(12) Uani 1 1 d . U . . .
N11 N 0.39772(16) -0.1779(2) 0.0336(2) 0.0434(12) Uani 1 1 d . U . . .
N12 N 0.31565(16) -0.1722(2) 0.0030(2) 0.0422(12) Uani 1 1 d . U . . .
N13 N 0.21756(16) -0.0114(2) -0.0485(2) 0.0467(13) Uani 1 1 d . U . . .
N14 N 0.22342(16) 0.1038(2) -0.0553(2) 0.0445(12) Uani 1 1 d . U . . .
N15 N 0.33556(16) 0.2470(2) -0.0216(2) 0.0422(12) Uani 1 1 d . U . . .
N16 N 0.41708(17) 0.2394(2) 0.0086(2) 0.0445(12) Uani 1 1 d . U . . .
C1 C 0.3915(2) -0.0788(3) 0.0358(2) 0.0419(13) Uani 1 1 d . U . . .
C2 C 0.3778(2) -0.1314(3) 0.0299(2) 0.0404(13) Uani 1 1 d . U . . .
C3 C 0.3381(2) -0.1286(3) 0.0153(2) 0.0417(13) Uani 1 1 d . U . . .
C4 C 0.3290(2) -0.0739(3) 0.0130(3) 0.0435(14) Uani 1 1 d . U . . .
C5 C 0.2865(2) -0.0042(3) -0.0100(3) 0.0447(15) Uani 1 1 d . U . . .
C6 C 0.2493(2) 0.0163(3) -0.0319(2) 0.0416(13) Uani 1 1 d . U . . .
C7 C 0.2518(2) 0.0713(3) -0.0365(3) 0.0426(14) Uani 1 1 d . U . . .
C8 C 0.2912(2) 0.0853(3) -0.0180(2) 0.0398(13) Uani 1 1 d . U . . .
C9 C 0.3402(2) 0.1478(3) -0.0065(2) 0.0396(13) Uani 1 1 d . U . . .
C10 C 0.3542(2) 0.2005(3) -0.0094(2) 0.0405(13) Uani 1 1 d . U . . .
C11 C 0.3937(2) 0.1965(3) 0.0057(2) 0.0423(13) Uani 1 1 d . U . . .
C12 C 0.4025(2) 0.1423(3) 0.0164(2) 0.0411(13) Uani 1 1 d . U . . .
C13 C 0.4451(2) 0.0729(3) 0.0376(2) 0.0412(13) Uani 1 1 d . U . . .
C14 C 0.4828(2) 0.0518(3) 0.0508(2) 0.0433(14) Uani 1 1 d . U . . .
C15 C 0.4806(2) -0.0027(3) 0.0566(2) 0.0409(13) Uani 1 1 d . U . . .
C16 C 0.44074(19) -0.0168(3) 0.0465(2) 0.0403(13) Uani 1 1 d . U . . .
C17 C 0.3758(2) -0.2199(3) 0.0212(2) 0.0421(13) Uani 1 1 d . U . . .
C18 C 0.3870(2) -0.2757(3) 0.0188(2) 0.0431(13) Uani 1 1 d . U . . .
C19 C 0.3534(2) -0.3055(3) 0.0043(2) 0.0417(13) Uani 1 1 d . U . . .
C20 C 0.3213(2) -0.2721(3) -0.0034(2) 0.0415(13) Uani 1 1 d . U . . .
C21 C 0.3352(2) -0.2169(3) 0.0067(2) 0.0434(14) Uani 1 1 d . U . . .
C22 C 0.1890(2) 0.0202(3) -0.0677(3) 0.0434(14) Uani 1 1 d . U . . .
C23 C 0.1505(2) 0.0047(3) -0.0894(3) 0.0494(15) Uani 1 1 d . U . . .
C24 C 0.1306(2) 0.0525(3) -0.1016(3) 0.0536(16) Uani 1 1 d . U . . .
C25 C 0.1542(2) 0.0982(3) -0.0903(3) 0.0487(15) Uani 1 1 d . U . . .
C26 C 0.1917(2) 0.0768(3) -0.0699(3) 0.0451(14) Uani 1 1 d . U . . .
C27 C 0.3587(2) 0.2887(3) -0.0183(3) 0.0438(14) Uani 1 1 d . U . . .
C28 C 0.3490(2) 0.3450(3) -0.0292(3) 0.0470(14) Uani 1 1 d . U . . .
C29 C 0.3837(2) 0.3730(3) -0.0195(3) 0.0504(16) Uani 1 1 d . U . . .
C30 C 0.4144(2) 0.3388(3) -0.0043(3) 0.0521(16) Uani 1 1 d . U . . .
C31 C 0.3990(2) 0.2846(3) -0.0036(3) 0.0450(14) Uani 1 1 d . U . . .
C32 C 0.5451(2) 0.0485(3) 0.0694(3) 0.0460(14) Uani 1 1 d . U . . .
C33 C 0.5844(2) 0.0637(3) 0.0806(2) 0.0458(13) Uani 1 1 d . U . . .
C34 C 0.6047(2) 0.0156(3) 0.0917(3) 0.0499(15) Uani 1 1 d . U . . .
C35 C 0.5811(2) -0.0294(3) 0.0892(3) 0.0470(14) Uani 1 1 d . U . . .
C36 C 0.5426(2) -0.0078(3) 0.0747(2) 0.0436(13) Uani 1 1 d . U . . .
C37 C 0.4203(2) -0.3019(3) 0.0271(3) 0.0494(16) Uani 1 1 d . U . . .
H37 H 0.4429 -0.2831 0.0374 0.059 Uiso 1 1 calc R U . . .
C38 C 0.4203(2) -0.3578(3) 0.0201(3) 0.061(2) Uani 1 1 d . U . . .
H38 H 0.4434 -0.3761 0.0255 0.073 Uiso 1 1 calc R U . . .
C39 C 0.3882(2) -0.3863(3) 0.0058(3) 0.0595(19) Uani 1 1 d . U . . .
H39 H 0.3895 -0.4236 0.0014 0.071 Uiso 1 1 calc R U . . .
C40 C 0.3524(2) -0.3603(3) -0.0027(3) 0.0484(15) Uani 1 1 d . U . . .
C41 C 0.3164(2) -0.3831(3) -0.0156(3) 0.0516(17) Uani 1 1 d . U . . .
H41 H 0.3140 -0.4205 -0.0195 0.062 Uiso 1 1 calc R U . . .
C42 C 0.2853(2) -0.3525(3) -0.0225(3) 0.0523(17) Uani 1 1 d . U . . .
H42 H 0.2617 -0.3691 -0.0313 0.063 Uiso 1 1 calc R U . . .
C43 C 0.2869(2) -0.2964(3) -0.0170(3) 0.0458(15) Uani 1 1 d . U . . .
H43 H 0.2648 -0.2759 -0.0224 0.055 Uiso 1 1 calc R U . . .
C44 C 0.1313(2) -0.0424(4) -0.0990(3) 0.063(2) Uani 1 1 d . U . . .
H44 H 0.1435 -0.0755 -0.0923 0.075 Uiso 1 1 calc R U . . .
C45 C 0.0925(3) -0.0398(4) -0.1193(4) 0.082(3) Uani 1 1 d . U . . .
H45 H 0.0791 -0.0721 -0.1260 0.098 Uiso 1 1 calc R U . . .
C46 C 0.0740(3) 0.0062(4) -0.1295(4) 0.083(3) Uani 1 1 d . U . . .
H46 H 0.0481 0.0055 -0.1430 0.100 Uiso 1 1 calc R U . . .
C47 C 0.0927(2) 0.0562(4) -0.1202(3) 0.064(2) Uani 1 1 d . U . . .
C48 C 0.0776(3) 0.1084(4) -0.1279(4) 0.076(2) Uani 1 1 d . U . . .
H48 H 0.0518 0.1128 -0.1408 0.091 Uiso 1 1 calc R U . . .
C49 C 0.1000(2) 0.1523(4) -0.1168(3) 0.072(2) Uani 1 1 d . U . . .
H49 H 0.0891 0.1866 -0.1217 0.087 Uiso 1 1 calc R U . . .
C50 C 0.1393(2) 0.1479(4) -0.0981(3) 0.063(2) Uani 1 1 d . U . . .
H50 H 0.1544 0.1786 -0.0914 0.076 Uiso 1 1 calc R U . . .
C51 C 0.3168(2) 0.3727(3) -0.0436(3) 0.0547(17) Uani 1 1 d . U . . .
H51 H 0.2935 0.3552 -0.0501 0.066 Uiso 1 1 calc R U . . .
C52 C 0.3193(3) 0.4291(3) -0.0487(3) 0.062(2) Uani 1 1 d . U . . .
H52 H 0.2971 0.4488 -0.0593 0.074 Uiso 1 1 calc R U . . .
C53 C 0.3526(3) 0.4559(3) -0.0387(3) 0.064(2) Uani 1 1 d . U . . .
H53 H 0.3528 0.4934 -0.0421 0.077 Uiso 1 1 calc R U . . .
C54 C 0.3867(2) 0.4283(3) -0.0234(3) 0.0618(19) Uani 1 1 d . U . . .
C55 C 0.4230(3) 0.4493(4) -0.0115(4) 0.077(3) Uani 1 1 d . U . . .
H55 H 0.4267 0.4866 -0.0127 0.093 Uiso 1 1 calc R U . . .
C56 C 0.4532(3) 0.4159(4) 0.0020(4) 0.084(3) Uani 1 1 d . U . . .
H56 H 0.4774 0.4311 0.0087 0.101 Uiso 1 1 calc R U . . .
C57 C 0.4500(2) 0.3601(3) 0.0062(3) 0.067(2) Uani 1 1 d . U . . .
H57 H 0.4712 0.3382 0.0158 0.080 Uiso 1 1 calc R U . . .
C58 C 0.6038(2) 0.1108(4) 0.0808(3) 0.0582(17) Uani 1 1 d . U . . .
H58 H 0.5912 0.1435 0.0733 0.070 Uiso 1 1 calc R U . . .
C59 C 0.6435(2) 0.1088(4) 0.0928(3) 0.0642(19) Uani 1 1 d . U . . .
H59 H 0.6571 0.1410 0.0942 0.077 Uiso 1 1 calc R U . . .
C60 C 0.6626(2) 0.0621(4) 0.1022(3) 0.0647(19) Uani 1 1 d . U . . .
H60 H 0.6890 0.0625 0.1087 0.078 Uiso 1 1 calc R U . . .
C61 C 0.6434(2) 0.0129(4) 0.1023(3) 0.0548(15) Uani 1 1 d . U . . .
C62 C 0.6591(2) -0.0388(4) 0.1107(3) 0.0611(17) Uani 1 1 d . U . . .
H62 H 0.6852 -0.0433 0.1171 0.073 Uiso 1 1 calc R U . . .
C63 C 0.6362(2) -0.0825(4) 0.1095(3) 0.0637(19) Uani 1 1 d . U . . .
H63 H 0.6472 -0.1165 0.1163 0.076 Uiso 1 1 calc R U . . .
C64 C 0.5966(2) -0.0784(3) 0.0982(3) 0.0527(16) Uani 1 1 d . U . . .
H64 H 0.5815 -0.1092 0.0971 0.063 Uiso 1 1 calc R U . . .
P1 P 0.26220(6) 0.25164(9) 0.30713(7) 0.0511(5) Uani 1 1 d . U . . .
P2 P 0.23651(6) 0.28431(9) 0.19985(7) 0.0464(5) Uani 1 1 d D U . . .
N201 N 0.25262(17) 0.2507(3) 0.2481(2) 0.0517(14) Uani 1 1 d . U . . .
C201 C 0.2449(2) 0.1915(4) 0.3293(3) 0.0530(15) Uani 1 1 d . U . . .
C202 C 0.2218(3) 0.1589(4) 0.2965(3) 0.078(3) Uani 1 1 d . U . . .
H202 H 0.2145 0.1691 0.2627 0.094 Uiso 1 1 calc R U . . .
C203 C 0.2091(3) 0.1112(4) 0.3127(4) 0.090(3) Uani 1 1 d . U . . .
H203 H 0.1934 0.0887 0.2901 0.108 Uiso 1 1 calc R U . . .
C204 C 0.2197(3) 0.0971(4) 0.3623(4) 0.083(3) Uani 1 1 d . U . . .
H204 H 0.2105 0.0651 0.3737 0.099 Uiso 1 1 calc R U . . .
C205 C 0.2431(2) 0.1282(4) 0.3949(3) 0.067(2) Uani 1 1 d . U . . .
H205 H 0.2509 0.1173 0.4285 0.081 Uiso 1 1 calc R U . . .
C206 C 0.2555(2) 0.1754(4) 0.3791(3) 0.062(2) Uani 1 1 d . U . . .
H206 H 0.2713 0.1975 0.4020 0.074 Uiso 1 1 calc R U . . .
C207 C 0.2430(2) 0.3066(4) 0.3355(3) 0.0583(16) Uani 1 1 d . U . . .
C208 C 0.2115(3) 0.3003(4) 0.3577(3) 0.072(2) Uani 1 1 d . U . . .
H208 H 0.2019 0.2657 0.3610 0.086 Uiso 1 1 calc R U . . .
C209 C 0.1947(3) 0.3429(5) 0.3745(3) 0.086(3) Uani 1 1 d . U . . .
H209 H 0.1733 0.3381 0.3889 0.103 Uiso 1 1 calc R U . . .
C210 C 0.2090(3) 0.3933(5) 0.3705(4) 0.093(3) Uani 1 1 d . U . . .
H210 H 0.1974 0.4229 0.3826 0.112 Uiso 1 1 calc R U . . .
C211 C 0.2403(3) 0.4014(5) 0.3489(4) 0.090(3) Uani 1 1 d . U . . .
H211 H 0.2499 0.4360 0.3461 0.108 Uiso 1 1 calc R U . . .
C212 C 0.2568(3) 0.3571(4) 0.3316(3) 0.0670(19) Uani 1 1 d . U . . .
H212 H 0.2780 0.3618 0.3169 0.080 Uiso 1 1 calc R U . . .
C213 C 0.3120(2) 0.2503(3) 0.3280(3) 0.0518(16) Uani 1 1 d . U . . .
C214 C 0.3308(2) 0.2756(4) 0.3705(3) 0.070(2) Uani 1 1 d . U . . .
H214 H 0.3175 0.2967 0.3898 0.084 Uiso 1 1 calc R U . . .
C215 C 0.3688(2) 0.2702(5) 0.3849(3) 0.085(3) Uani 1 1 d . U . . .
H215 H 0.3817 0.2890 0.4130 0.102 Uiso 1 1 calc R U . . .
C216 C 0.3881(2) 0.2372(4) 0.3584(3) 0.074(2) Uani 1 1 d . U . . .
H216 H 0.4142 0.2327 0.3685 0.089 Uiso 1 1 calc R U . . .
C217 C 0.3692(2) 0.2110(4) 0.3173(3) 0.071(2) Uani 1 1 d . U . . .
H217 H 0.3824 0.1880 0.2994 0.085 Uiso 1 1 calc R U . . .
C218 C 0.3318(2) 0.2172(4) 0.3015(3) 0.060(2) Uani 1 1 d . U . . .
H218 H 0.3193 0.1991 0.2727 0.073 Uiso 1 1 calc R U . . .
C21A C 0.2579(3) 0.3496(3) 0.2016(6) 0.0543(14) Uani 0.5 1 d DG U P A 1
C22A C 0.2369(3) 0.3957(4) 0.1913(6) 0.075(4) Uani 0.5 1 d G U P A 1
H22A H 0.2106 0.3938 0.1847 0.091 Uiso 0.5 1 calc R U P A 1
C23A C 0.2546(4) 0.4444(3) 0.1905(7) 0.102(5) Uani 0.5 1 d G U P A 1
H23A H 0.2402 0.4759 0.1835 0.122 Uiso 0.5 1 calc R U P A 1
C24A C 0.2931(4) 0.4471(3) 0.2001(7) 0.103(5) Uani 0.5 1 d G U P A 1
H24A H 0.3051 0.4804 0.1996 0.123 Uiso 0.5 1 calc R U P A 1
C25A C 0.3140(3) 0.4011(5) 0.2104(6) 0.083(4) Uani 0.5 1 d G U P A 1
H25A H 0.3404 0.4030 0.2170 0.100 Uiso 0.5 1 calc R U P A 1
C26A C 0.2964(3) 0.3524(3) 0.2112(5) 0.0649(19) Uani 0.5 1 d G U P A 1
H26A H 0.3107 0.3209 0.2182 0.078 Uiso 0.5 1 calc R U P A 1
C21B C 0.2494(4) 0.3540(2) 0.2014(6) 0.0543(14) Uani 0.5 1 d DG U P A 2
C22B C 0.2254(3) 0.3944(4) 0.2093(6) 0.075(4) Uani 0.5 1 d G U P A 2
H22B H 0.2009 0.3861 0.2135 0.091 Uiso 0.5 1 calc R U P A 2
C23B C 0.2372(4) 0.4469(3) 0.2113(7) 0.102(5) Uani 0.5 1 d G U P A 2
H23B H 0.2207 0.4745 0.2167 0.122 Uiso 0.5 1 calc R U P A 2
C24B C 0.2730(4) 0.4591(3) 0.2053(7) 0.103(5) Uani 0.5 1 d G U P A 2
H24B H 0.2810 0.4950 0.2066 0.123 Uiso 0.5 1 calc R U P A 2
C25B C 0.2970(3) 0.4187(5) 0.1973(6) 0.083(4) Uani 0.5 1 d G U P A 2
H25B H 0.3215 0.4271 0.1932 0.100 Uiso 0.5 1 calc R U P A 2
C26B C 0.2852(3) 0.3662(4) 0.1954(5) 0.0649(19) Uani 0.5 1 d G U P A 2
H26B H 0.3017 0.3387 0.1900 0.078 Uiso 0.5 1 calc R U P A 2
C225 C 0.25103(19) 0.2536(3) 0.1476(2) 0.0412(13) Uani 1 1 d . U . . .
C226 C 0.2536(2) 0.2833(3) 0.1057(2) 0.0467(16) Uani 1 1 d . U . . .
H226 H 0.2467 0.3197 0.1042 0.056 Uiso 1 1 calc R U . . .
C227 C 0.2661(2) 0.2606(3) 0.0663(3) 0.0509(17) Uani 1 1 d . U . . .
H227 H 0.2687 0.2817 0.0384 0.061 Uiso 1 1 calc R U . . .
C228 C 0.2749(2) 0.2072(3) 0.0672(3) 0.0534(18) Uani 1 1 d . U . . .
H228 H 0.2829 0.1915 0.0396 0.064 Uiso 1 1 calc R U . . .
C229 C 0.2719(2) 0.1766(3) 0.1084(3) 0.0543(18) Uani 1 1 d . U . . .
H229 H 0.2778 0.1398 0.1090 0.065 Uiso 1 1 calc R U . . .
C230 C 0.2602(2) 0.1999(3) 0.1490(3) 0.0488(16) Uani 1 1 d . U . . .
H230 H 0.2585 0.1792 0.1775 0.059 Uiso 1 1 calc R U . . .
C31A C 0.1841(3) 0.2822(8) 0.1862(5) 0.0545(14) Uani 0.5 1 d G U P A 1
C32A C 0.1641(4) 0.2794(6) 0.1378(4) 0.0460(18) Uani 0.5 1 d G U P A 1
H32A H 0.1768 0.2767 0.1108 0.055 Uiso 0.5 1 calc R U P A 1
C33A C 0.1255(4) 0.2806(7) 0.1289(4) 0.0603(19) Uani 0.5 1 d G U P A 1
H33A H 0.1118 0.2787 0.0959 0.072 Uiso 0.5 1 calc R U P A 1
C34A C 0.1069(3) 0.2845(9) 0.1685(6) 0.077(2) Uani 0.5 1 d G U P A 1
H34A H 0.0806 0.2853 0.1624 0.092 Uiso 0.5 1 calc R U P A 1
C35A C 0.1270(4) 0.2873(10) 0.2169(5) 0.095(9) Uani 0.5 1 d G U P A 1
H35A H 0.1143 0.2901 0.2439 0.114 Uiso 0.5 1 calc R U P A 1
C36A C 0.1655(4) 0.2862(9) 0.2258(4) 0.078(8) Uani 0.5 1 d G U P A 1
H36A H 0.1792 0.2881 0.2588 0.094 Uiso 0.5 1 calc R U P A 1
C31B C 0.1885(5) 0.2900(10) 0.1900(7) 0.0545(14) Uani 0.5 1 d . U P A 2
C32B C 0.1667(5) 0.2663(7) 0.1459(6) 0.0460(18) Uani 0.5 1 d . U P A 2
H32B H 0.1784 0.2494 0.1219 0.055 Uiso 0.5 1 calc R U P A 2
C33B C 0.1278(5) 0.2691(9) 0.1392(6) 0.0603(19) Uani 0.5 1 d . U P A 2
H33B H 0.1128 0.2548 0.1101 0.072 Uiso 0.5 1 calc R U P A 2
C34B C 0.1110(6) 0.2935(12) 0.1765(8) 0.077(2) Uani 0.5 1 d . U P A 2
H34B H 0.0848 0.2951 0.1725 0.092 Uiso 0.5 1 calc R U P A 2
C35B C 0.1330(6) 0.3146(14) 0.2183(8) 0.095(9) Uani 0.5 1 d . U P A 2
H35B H 0.1214 0.3306 0.2428 0.114 Uiso 0.5 1 calc R U P A 2
C36B C 0.1713(6) 0.3134(12) 0.2258(7) 0.078(8) Uani 0.5 1 d . U P A 2
H36B H 0.1858 0.3284 0.2551 0.094 Uiso 0.5 1 calc R U P A 2
P3 P 0.48237(6) 0.19507(8) 0.19579(7) 0.0424(5) Uani 1 1 d . U . . .
N301 N 0.5000 0.2161(3) 0.2500 0.0434(18) Uani 1 2 d S TU P . .
C301 C 0.5023(2) 0.2311(3) 0.1501(3) 0.0506(15) Uani 1 1 d . U . . .
C302 C 0.5122(2) 0.2841(4) 0.1596(4) 0.071(2) Uani 1 1 d . U . . .
H302 H 0.5106 0.2999 0.1906 0.085 Uiso 1 1 calc R U . . .
C303 C 0.5245(3) 0.3139(5) 0.1224(5) 0.099(3) Uani 1 1 d . U . . .
H303 H 0.5303 0.3504 0.1279 0.119 Uiso 1 1 calc R U . . .
C304 C 0.5284(3) 0.2906(6) 0.0782(5) 0.109(4) Uani 1 1 d . U . . .
H304 H 0.5378 0.3104 0.0539 0.130 Uiso 1 1 calc R U . . .
C305 C 0.5185(3) 0.2383(6) 0.0697(3) 0.099(3) Uani 1 1 d . U . . .
H305 H 0.5207 0.2223 0.0391 0.119 Uiso 1 1 calc R U . . .
C306 C 0.5054(2) 0.2088(4) 0.1047(3) 0.073(2) Uani 1 1 d . U . . .
H306 H 0.4983 0.1729 0.0978 0.088 Uiso 1 1 calc R U . . .
C307 C 0.4896(2) 0.1253(3) 0.1866(2) 0.0507(15) Uani 1 1 d . U . . .
C308 C 0.5260(3) 0.1077(4) 0.1904(3) 0.075(2) Uani 1 1 d . U . . .
H308 H 0.5458 0.1326 0.1950 0.090 Uiso 1 1 calc R U . . .
C309 C 0.5337(4) 0.0536(5) 0.1874(4) 0.101(3) Uani 1 1 d . U . . .
H309 H 0.5586 0.0415 0.1910 0.121 Uiso 1 1 calc R U . . .
C310 C 0.5040(4) 0.0173(5) 0.1791(4) 0.106(3) Uani 1 1 d . U . . .
H310 H 0.5087 -0.0196 0.1772 0.128 Uiso 1 1 calc R U . . .
C311 C 0.4686(4) 0.0353(4) 0.1737(4) 0.095(3) Uani 1 1 d . U . . .
H311 H 0.4487 0.0105 0.1672 0.114 Uiso 1 1 calc R U . . .
C312 C 0.4607(3) 0.0885(3) 0.1773(3) 0.071(2) Uani 1 1 d . U . . .
H312 H 0.4356 0.1000 0.1736 0.085 Uiso 1 1 calc R U . . .
C313 C 0.4336(2) 0.2092(3) 0.1821(2) 0.0440(14) Uani 1 1 d . U . . .
C314 C 0.4114(2) 0.1938(4) 0.1365(3) 0.062(2) Uani 1 1 d . U . . .
H314 H 0.4224 0.1753 0.1127 0.074 Uiso 1 1 calc R U . . .
C315 C 0.3743(2) 0.2053(4) 0.1262(3) 0.070(3) Uani 1 1 d . U . . .
H315 H 0.3594 0.1941 0.0956 0.084 Uiso 1 1 calc R U . . .
C316 C 0.3584(2) 0.2330(4) 0.1601(3) 0.064(2) Uani 1 1 d . U . . .
H316 H 0.3325 0.2407 0.1529 0.076 Uiso 1 1 calc R U . . .
C317 C 0.3797(2) 0.2495(4) 0.2041(3) 0.062(2) Uani 1 1 d . U . . .
H317 H 0.3689 0.2699 0.2268 0.074 Uiso 1 1 calc R U . . .
C318 C 0.4170(2) 0.2365(3) 0.2155(3) 0.0515(18) Uani 1 1 d . U . . .
H318 H 0.4313 0.2466 0.2467 0.062 Uiso 1 1 calc R U . . .
P4 P -0.03006(6) 0.29727(9) 0.20183(7) 0.0460(5) Uani 1 1 d D U . . .
N401 N 0.0000 0.2857(4) 0.2500 0.058(2) Uani 1 2 d S TU P B .
C401 C -0.0559(2) 0.3579(3) 0.2054(3) 0.0467(14) Uani 1 1 d . U . . .
C402 C -0.0558(2) 0.3805(4) 0.2523(3) 0.061(2) Uani 1 1 d . U . . .
H402 H -0.0395 0.3670 0.2808 0.073 Uiso 1 1 calc R U . . .
C403 C -0.0792(3) 0.4221(4) 0.2570(4) 0.079(3) Uani 1 1 d . U . . .
H403 H -0.0793 0.4367 0.2889 0.094 Uiso 1 1 calc R U . . .
C404 C -0.1024(3) 0.4427(4) 0.2164(4) 0.076(3) Uani 1 1 d . U . . .
H404 H -0.1186 0.4711 0.2203 0.091 Uiso 1 1 calc R U . . .
C405 C -0.1023(2) 0.4219(3) 0.1692(3) 0.063(2) Uani 1 1 d . U . . .
H405 H -0.1177 0.4371 0.1408 0.075 Uiso 1 1 calc R U . . .
C406 C -0.0796(2) 0.3791(3) 0.1639(3) 0.0539(18) Uani 1 1 d . U . . .
H406 H -0.0802 0.3642 0.1319 0.065 Uiso 1 1 calc R U . . .
C407 C -0.0105(2) 0.2956(3) 0.1457(3) 0.0448(14) Uani 1 1 d . U . . .
C408 C -0.0076(2) 0.3391(3) 0.1157(3) 0.0511(17) Uani 1 1 d . U . . .
H408 H -0.0163 0.3727 0.1241 0.061 Uiso 1 1 calc R U . . .
C409 C 0.0079(2) 0.3344(4) 0.0735(3) 0.0557(18) Uani 1 1 d . U . . .
H409 H 0.0091 0.3642 0.0527 0.067 Uiso 1 1 calc R U . . .
C410 C 0.0218(2) 0.2853(4) 0.0622(3) 0.0578(18) Uani 1 1 d . U . . .
H410 H 0.0330 0.2818 0.0339 0.069 Uiso 1 1 calc R U . . .
C411 C 0.0192(2) 0.2417(4) 0.0919(3) 0.0567(18) Uani 1 1 d . U . . .
H411 H 0.0287 0.2084 0.0840 0.068 Uiso 1 1 calc R U . . .
C412 C 0.0030(2) 0.2465(3) 0.1332(3) 0.0532(17) Uani 1 1 d . U . . .
H412 H 0.0010 0.2162 0.1532 0.064 Uiso 1 1 calc R U . . .
C41A C -0.0665(4) 0.2476(5) 0.1936(6) 0.0484(16) Uani 0.5 1 d DG U P B 1
C42A C -0.0891(5) 0.2382(7) 0.1476(5) 0.0608(19) Uani 0.5 1 d G U P B 1
H42A H -0.0847 0.2565 0.1190 0.073 Uiso 0.5 1 calc R U P B 1
C43A C -0.1182(4) 0.2021(7) 0.1435(5) 0.0739(18) Uani 0.5 1 d G U P B 1
H43A H -0.1337 0.1957 0.1121 0.089 Uiso 0.5 1 calc R U P B 1
C44A C -0.1247(3) 0.1754(5) 0.1854(6) 0.077(2) Uani 0.5 1 d G U P B 1
H44A H -0.1446 0.1508 0.1825 0.093 Uiso 0.5 1 calc R U P B 1
C45A C -0.1021(4) 0.1848(5) 0.2314(5) 0.100(8) Uani 0.5 1 d G U P B 1
H45A H -0.1065 0.1666 0.2600 0.120 Uiso 0.5 1 calc R U P B 1
C46A C -0.0730(4) 0.2209(5) 0.2355(5) 0.075(6) Uani 0.5 1 d G U P B 1
H46A H -0.0576 0.2273 0.2669 0.089 Uiso 0.5 1 calc R U P B 1
C41B C -0.0615(4) 0.2410(5) 0.1952(6) 0.0484(16) Uani 0.5 1 d DG U P B 2
C42B C -0.0906(5) 0.2403(6) 0.1544(6) 0.0608(19) Uani 0.5 1 d G U P B 2
H42B H -0.0931 0.2682 0.1307 0.073 Uiso 0.5 1 calc R U P B 2
C43B C -0.1159(4) 0.1987(6) 0.1482(5) 0.0739(18) Uani 0.5 1 d G U P B 2
H43B H -0.1358 0.1982 0.1203 0.089 Uiso 0.5 1 calc R U P B 2
C44B C -0.1122(4) 0.1579(4) 0.1829(6) 0.077(2) Uani 0.5 1 d G U P B 2
H44B H -0.1296 0.1295 0.1787 0.093 Uiso 0.5 1 calc R U P B 2
C45B C -0.0832(4) 0.1586(4) 0.2238(5) 0.100(8) Uani 0.5 1 d G U P B 2
H45B H -0.0807 0.1307 0.2474 0.120 Uiso 0.5 1 calc R U P B 2
C46B C -0.0578(3) 0.2002(5) 0.2299(5) 0.075(6) Uani 0.5 1 d G U P B 2
H46B H -0.0380 0.2007 0.2578 0.089 Uiso 0.5 1 calc R U P B 2
Cl1 Cl 0.2239(2) 0.0542(4) 0.1920(3) 0.132(3) Uiso 0.4 1 d D . P C 1
Cl2 Cl 0.27696(18) 0.0309(3) 0.1132(2) 0.0812(18) Uiso 0.4 1 d D . P C 1
C1S C 0.2740(3) 0.0595(7) 0.2110(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
C2S C 0.2955(3) 0.0537(8) 0.1747(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
C3S C 0.3333(3) 0.0647(9) 0.1858(5) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H3S H 0.3479 0.0608 0.1610 0.109 Uiso 0.4 1 calc R U P C 1
C4S C 0.3497(3) 0.0815(8) 0.2332(5) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H4S H 0.3755 0.0890 0.2408 0.109 Uiso 0.4 1 calc R U P C 1
C5S C 0.3282(4) 0.0873(8) 0.2696(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H5S H 0.3394 0.0987 0.3020 0.109 Uiso 0.4 1 calc R U P C 1
C6S C 0.2904(4) 0.0762(8) 0.2585(4) 0.0907(16) Uiso 0.4 1 d DG U P C 1
H6S H 0.2758 0.0802 0.2833 0.109 Uiso 0.4 1 calc R U P C 1
C11S C 0.2986(3) 0.0598(6) 0.2205(6) 0.0907(16) Uiso 0.4 1 d DG U P D 2
C12S C 0.3193(5) 0.0651(8) 0.1834(5) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H12S H 0.3082 0.0580 0.1498 0.109 Uiso 0.4 1 calc R U P D 2
C13S C 0.3562(4) 0.0809(8) 0.1953(6) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H13S H 0.3704 0.0845 0.1699 0.109 Uiso 0.4 1 calc R U P D 2
C14S C 0.3725(4) 0.0914(7) 0.2445(7) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H14S H 0.3977 0.1022 0.2527 0.109 Uiso 0.4 1 calc R U P D 2
C15S C 0.3518(5) 0.0861(8) 0.2817(5) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H15S H 0.3628 0.0932 0.3153 0.109 Uiso 0.4 1 calc R U P D 2
C16S C 0.3148(5) 0.0703(7) 0.2697(5) 0.0907(16) Uiso 0.4 1 d DG U P D 2
H16S H 0.3007 0.0667 0.2951 0.109 Uiso 0.4 1 calc R U P D 2
C17S C 0.2577(6) 0.0512(9) 0.2086(9) 0.0907(16) Uiso 0.4 1 d D U P D 2
N11S N 0.2347(6) 0.0268(9) 0.2032(9) 0.0907(16) Uiso 0.4 1 d D U P D 2
C01S C 0.3144(6) 0.0654(10) 0.2223(10) 0.0907(16) Uiso 0.2 1 d DG U P E 3
C02S C 0.2870(7) 0.0808(14) 0.2481(9) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H02S H 0.2937 0.0934 0.2813 0.109 Uiso 0.2 1 calc R U P E 3
C03S C 0.2498(6) 0.0778(15) 0.2254(13) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H03S H 0.2311 0.0883 0.2430 0.109 Uiso 0.2 1 calc R U P E 3
C04S C 0.2399(6) 0.0594(13) 0.1769(12) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H04S H 0.2145 0.0573 0.1613 0.109 Uiso 0.2 1 calc R U P E 3
C05S C 0.2673(9) 0.0439(15) 0.1511(10) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H05S H 0.2606 0.0313 0.1179 0.109 Uiso 0.2 1 calc R U P E 3
C06S C 0.3045(7) 0.0469(14) 0.1738(10) 0.0907(16) Uiso 0.2 1 d DG U P E 3
H06S H 0.3232 0.0364 0.1562 0.109 Uiso 0.2 1 calc R U P E 3
C07S C 0.3546(7) 0.0716(18) 0.2439(11) 0.0907(16) Uiso 0.2 1 d D U P E 3
N01S N 0.3766(8) 0.0727(16) 0.2736(12) 0.0907(16) Uiso 0.2 1 d D U P E 3
Cl3 Cl -0.0208(4) 0.0505(6) 0.2580(4) 0.180(6) Uiso 0.3 1 d D . P F 1
Cl4 Cl -0.0094(3) 0.1022(4) 0.3675(4) 0.116(3) Uiso 0.3 1 d D . P F 1
C21S C -0.0606(3) 0.0610(5) 0.2875(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
C22S C -0.0546(3) 0.0850(5) 0.3340(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
C23S C -0.0843(4) 0.0939(7) 0.3577(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H23S H -0.0802 0.1104 0.3895 0.109 Uiso 0.3 1 calc R U P F 1
C24S C -0.1199(3) 0.0787(8) 0.3350(7) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H24S H -0.1402 0.0848 0.3512 0.109 Uiso 0.3 1 calc R U P F 1
C25S C -0.1259(3) 0.0546(8) 0.2885(7) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H25S H -0.1502 0.0443 0.2730 0.109 Uiso 0.3 1 calc R U P F 1
C26S C -0.0962(4) 0.0458(7) 0.2648(5) 0.0907(16) Uiso 0.3 1 d DG U P F 1
H26S H -0.1003 0.0293 0.2330 0.109 Uiso 0.3 1 calc R U P F 1
Cl7 Cl -0.0261(4) -0.0809(6) 0.2801(4) 0.173(6) Uiso 0.3 1 d D . P G 1
Cl8 Cl -0.0291(2) -0.0286(3) 0.3870(3) 0.081(2) Uiso 0.3 1 d D . P G 1
C51S C -0.0680(3) -0.0860(5) 0.3060(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
C52S C -0.0683(3) -0.0623(5) 0.3517(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
C53S C -0.0999(4) -0.0653(6) 0.3726(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H53S H -0.1000 -0.0491 0.4039 0.109 Uiso 0.3 1 calc R U P G 1
C54S C -0.1312(3) -0.0919(7) 0.3478(7) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H54S H -0.1527 -0.0939 0.3621 0.109 Uiso 0.3 1 calc R U P G 1
C55S C -0.1309(4) -0.1155(7) 0.3021(7) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H55S H -0.1523 -0.1337 0.2851 0.109 Uiso 0.3 1 calc R U P G 1
C56S C -0.0993(4) -0.1126(6) 0.2812(5) 0.0907(16) Uiso 0.3 1 d DG U P G 1
H56S H -0.0991 -0.1288 0.2499 0.109 Uiso 0.3 1 calc R U P G 1
Cl5 Cl 0.0860(3) -0.1143(4) 0.2510(4) 0.112(3) Uiso 0.3 1 d D . P H 2
Cl6 Cl 0.1168(2) 0.0056(3) 0.2670(3) 0.086(2) Uiso 0.3 1 d D . P H 2
C31S C 0.1119(3) -0.0853(5) 0.2074(4) 0.0907(16) Uiso 0.3 1 d DG U P H 2
C32S C 0.1250(3) -0.0337(5) 0.2160(4) 0.0907(16) Uiso 0.3 1 d DG U P H 2
C33S C 0.1448(4) -0.0100(5) 0.1834(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H33S H 0.1538 0.0253 0.1893 0.109 Uiso 0.3 1 calc R U P H 2
C34S C 0.1516(5) -0.0379(7) 0.1423(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H34S H 0.1651 -0.0217 0.1201 0.109 Uiso 0.3 1 calc R U P H 2
C35S C 0.1385(5) -0.0895(7) 0.1338(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H35S H 0.1431 -0.1085 0.1057 0.109 Uiso 0.3 1 calc R U P H 2
C36S C 0.1186(5) -0.1131(5) 0.1663(5) 0.0907(16) Uiso 0.3 1 d DG U P H 2
H36S H 0.1097 -0.1484 0.1605 0.109 Uiso 0.3 1 calc R U P H 2
C81S C 0.0742(7) 0.0356(9) 0.1357(10) 0.0907(16) Uiso 0.2 1 d DG U P I 3
C82S C 0.0638(7) 0.0887(9) 0.1330(12) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H82S H 0.0384 0.0981 0.1230 0.109 Uiso 0.2 1 calc R U P I 3
C83S C 0.0906(9) 0.1280(8) 0.1447(13) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H83S H 0.0835 0.1643 0.1428 0.109 Uiso 0.2 1 calc R U P I 3
C84S C 0.1278(8) 0.1143(11) 0.1593(12) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H84S H 0.1461 0.1412 0.1674 0.109 Uiso 0.2 1 calc R U P I 3
C85S C 0.1382(6) 0.0611(13) 0.1621(13) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H85S H 0.1636 0.0517 0.1720 0.109 Uiso 0.2 1 calc R U P I 3
C86S C 0.1114(7) 0.0218(9) 0.1503(12) 0.0907(16) Uiso 0.2 1 d DG U P I 3
H86S H 0.1185 -0.0145 0.1522 0.109 Uiso 0.2 1 calc R U P I 3
C87S C 0.0476(8) -0.0071(11) 0.1150(15) 0.0907(16) Uiso 0.2 1 d D U P I 3
N81S N 0.0413(10) -0.0419(12) 0.0954(15) 0.0907(16) Uiso 0.2 1 d D U P I 3
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
O Ti N4 105.2(3) . .
O Ti N2 109.0(3) . .
N4 Ti N2 145.8(2) . .
O Ti N1 105.8(3) . .
N4 Ti N1 85.8(2) . .
N2 Ti N1 84.5(2) . .
O Ti N3 107.7(3) . .
N4 Ti N3 85.2(2) . .
N2 Ti N3 85.0(2) . .
N1 Ti N3 146.5(2) . .
C4 N1 C1 108.4(6) . .
C4 N1 Ti 126.7(5) . .
C1 N1 Ti 124.1(5) . .
C8 N2 C5 108.7(6) . .
C8 N2 Ti 125.1(5) . .
C5 N2 Ti 125.7(5) . .
C9 N3 C12 108.4(6) . .
C9 N3 Ti 125.6(5) . .
C12 N3 Ti 123.9(5) . .
C16 N4 C13 109.0(6) . .
C16 N4 Ti 124.4(5) . .
C13 N4 Ti 124.2(5) . .
C16 N5 C1 122.6(6) . .
C5 N6 C4 122.6(6) . .
C8 N7 C9 122.6(6) . .
C13 N8 C12 122.7(6) . .
C32 N9 C14 111.8(6) . .
C36 N10 C15 111.4(6) . .
C17 N11 C2 111.8(6) . .
C21 N12 C3 111.7(6) . .
C22 N13 C6 112.4(6) . .
C26 N14 C7 111.8(6) . .
C27 N15 C10 112.1(6) . .
C31 N16 C11 112.7(6) . .
N5 C1 N1 127.5(6) . .
N5 C1 C2 124.1(7) . .
N1 C1 C2 108.3(6) . .
N11 C2 C1 128.2(7) . .
N11 C2 C3 124.0(6) . .
C1 C2 C3 107.7(6) . .
N12 C3 C4 129.8(7) . .
N12 C3 C2 123.8(7) . .
C4 C3 C2 106.2(6) . .
N6 C4 N1 126.6(7) . .
N6 C4 C3 123.8(6) . .
N1 C4 C3 109.4(6) . .
N6 C5 N2 129.2(7) . .
N6 C5 C6 123.1(7) . .
N2 C5 C6 107.7(6) . .
N13 C6 C7 123.1(7) . .
N13 C6 C5 128.6(7) . .
C7 C6 C5 108.2(6) . .
N14 C7 C6 125.3(7) . .
N14 C7 C8 128.3(7) . .
C6 C7 C8 106.4(6) . .
N7 C8 N2 129.6(7) . .
N7 C8 C7 121.4(6) . .
N2 C8 C7 109.0(6) . .
N7 C9 N3 126.5(6) . .
N7 C9 C10 123.9(6) . .
N3 C9 C10 109.5(6) . .
N15 C10 C9 130.0(7) . .
N15 C10 C11 124.2(6) . .
C9 C10 C11 105.8(6) . .
N16 C11 C12 129.2(7) . .
N16 C11 C10 123.2(7) . .
C12 C11 C10 107.6(6) . .
N8 C12 N3 127.5(6) . .
N8 C12 C11 124.0(6) . .
N3 C12 C11 108.5(6) . .
N8 C13 N4 129.1(7) . .
N8 C13 C14 123.4(7) . .
N4 C13 C14 107.5(6) . .
N9 C14 C15 124.6(7) . .
N9 C14 C13 127.0(7) . .
C15 C14 C13 108.5(6) . .
N10 C15 C14 124.3(7) . .
N10 C15 C16 128.6(7) . .
C14 C15 C16 107.1(6) . .
N5 C16 N4 128.9(6) . .
N5 C16 C15 123.1(6) . .
N4 C16 C15 108.0(6) . .
N11 C17 C21 124.0(7) . .
N11 C17 C18 127.6(7) . .
C21 C17 C18 108.4(6) . .
C37 C18 C19 119.2(7) . .
C37 C18 C17 134.6(7) . .
C19 C18 C17 106.2(6) . .
C40 C19 C20 124.3(7) . .
C40 C19 C18 123.7(7) . .
C20 C19 C18 112.0(6) . .
C43 C20 C19 117.5(7) . .
C43 C20 C21 136.2(7) . .
C19 C20 C21 106.3(6) . .
N12 C21 C17 124.7(6) . .
N12 C21 C20 128.2(7) . .
C17 C21 C20 107.1(6) . .
N13 C22 C26 123.7(7) . .
N13 C22 C23 128.1(7) . .
C26 C22 C23 108.2(6) . .
C44 C23 C24 117.8(7) . .
C44 C23 C22 135.8(8) . .
C24 C23 C22 106.3(7) . .
C47 C24 C23 125.3(8) . .
C47 C24 C25 123.0(8) . .
C23 C24 C25 111.6(7) . .
C50 C25 C24 119.5(7) . .
C50 C25 C26 134.9(8) . .
C24 C25 C26 105.5(7) . .
N14 C26 C22 123.5(7) . .
N14 C26 C25 128.3(7) . .
C22 C26 C25 108.2(6) . .
N15 C27 C31 123.9(7) . .
N15 C27 C28 127.8(7) . .
C31 C27 C28 108.4(6) . .
C51 C28 C29 119.4(7) . .
C51 C28 C27 135.3(7) . .
C29 C28 C27 105.3(7) . .
C54 C29 C30 123.9(8) . .
C54 C29 C28 123.5(8) . .
C30 C29 C28 112.6(7) . .
C57 C30 C29 119.3(8) . .
C57 C30 C31 134.3(8) . .
C29 C30 C31 106.4(7) . .
N16 C31 C27 124.0(7) . .
N16 C31 C30 128.5(7) . .
C27 C31 C30 107.4(6) . .
N9 C32 C36 123.3(7) . .
N9 C32 C33 128.3(7) . .
C36 C32 C33 108.4(7) . .
C58 C33 C34 118.9(7) . .
C58 C33 C32 135.2(8) . .
C34 C33 C32 105.9(7) . .
C61 C34 C35 124.0(8) . .
C61 C34 C33 123.6(8) . .
C35 C34 C33 112.4(7) . .
C64 C35 C34 119.0(7) . .
C64 C35 C36 135.9(7) . .
C34 C35 C36 105.0(7) . .
N10 C36 C32 124.5(7) . .
N10 C36 C35 127.2(7) . .
C32 C36 C35 108.2(6) . .
C18 C37 C38 118.6(7) . .
C39 C38 C37 122.4(8) . .
C38 C39 C40 120.8(8) . .
C19 C40 C41 115.7(7) . .
C19 C40 C39 115.3(7) . .
C41 C40 C39 129.0(7) . .
C42 C41 C40 121.4(7) . .
C41 C42 C43 122.1(7) . .
C20 C43 C42 119.0(7) . .
C23 C44 C45 118.0(9) . .
C46 C45 C44 123.1(9) . .
C45 C46 C47 121.0(9) . .
C24 C47 C48 116.7(8) . .
C24 C47 C46 114.6(8) . .
C48 C47 C46 128.6(8) . .
C49 C48 C47 120.6(8) . .
C48 C49 C50 122.1(9) . .
C25 C50 C49 118.0(8) . .
C28 C51 C52 117.9(8) . .
C53 C52 C51 122.5(8) . .
C52 C53 C54 121.0(8) . .
C29 C54 C55 116.0(8) . .
C29 C54 C53 115.6(8) . .
C55 C54 C53 128.4(8) . .
C56 C55 C54 120.3(9) . .
C55 C56 C57 123.3(9) . .
C30 C57 C56 117.1(9) . .
C33 C58 C59 118.1(8) . .
C60 C59 C58 122.4(9) . .
C59 C60 C61 120.8(8) . .
C34 C61 C62 116.2(8) . .
C34 C61 C60 116.2(8) . .
C62 C61 C60 127.6(8) . .
C63 C62 C61 120.0(8) . .
C62 C63 C64 122.5(9) . .
C35 C64 C63 118.4(8) . .
N201 P1 C201 108.0(4) . .
N201 P1 C207 115.0(3) . .
C201 P1 C207 108.1(4) . .
N201 P1 C213 109.5(3) . .
C201 P1 C213 106.2(4) . .
C207 P1 C213 109.5(4) . .
N201 P2 C31B 112.2(8) . .
N201 P2 C225 108.4(3) . .
C31B P2 C225 111.0(7) . .
N201 P2 C21B 116.2(6) . .
C31B P2 C21B 100.2(9) . .
C225 P2 C21B 108.6(5) . .
N201 P2 C21A 111.8(5) . .
C225 P2 C21A 102.6(5) . .
N201 P2 C31A 110.6(6) . .
C225 P2 C31A 106.1(5) . .
C21A P2 C31A 116.6(7) . .
P2 N201 P1 144.7(5) . .
C202 C201 C206 118.8(8) . .
C202 C201 P1 119.6(6) . .
C206 C201 P1 121.5(7) . .
C201 C202 C203 120.4(9) . .
C204 C203 C202 119.1(10) . .
C205 C204 C203 121.2(10) . .
C204 C205 C206 119.7(9) . .
C205 C206 C201 120.7(9) . .
C212 C207 C208 118.5(9) . .
C212 C207 P1 119.9(7) . .
C208 C207 P1 121.4(8) . .
C209 C208 C207 121.1(11) . .
C208 C209 C210 119.6(11) . .
C209 C210 C211 121.2(10) . .
C212 C211 C210 118.0(11) . .
C207 C212 C211 121.6(10) . .
C214 C213 C218 118.9(7) . .
C214 C213 P1 124.5(7) . .
C218 C213 P1 116.3(6) . .
C215 C214 C213 120.5(9) . .
C214 C215 C216 120.0(9) . .
C217 C216 C215 119.3(9) . .
C218 C217 C216 121.5(9) . .
C217 C218 C213 119.7(8) . .
C22A C21A C26A 120.0 . .
C22A C21A P2 122.1(7) . .
C26A C21A P2 117.9(7) . .
C23A C22A C21A 120.0 . .
C22A C23A C24A 120.0 . .
C25A C24A C23A 120.0 . .
C24A C25A C26A 120.0 . .
C25A C26A C21A 120.0 . .
C22B C21B C26B 120.0 . .
C22B C21B P2 122.7(7) . .
C26B C21B P2 117.3(7) . .
C23B C22B C21B 120.0 . .
C22B C23B C24B 120.0 . .
C23B C24B C25B 120.0 . .
C26B C25B C24B 120.0 . .
C25B C26B C21B 120.0 . .
C226 C225 C230 119.3(7) . .
C226 C225 P2 120.4(6) . .
C230 C225 P2 120.2(5) . .
C227 C226 C225 120.9(7) . .
C226 C227 C228 120.1(7) . .
C227 C228 C229 120.1(7) . .
C228 C229 C230 119.9(8) . .
C225 C230 C229 119.8(7) . .
C32A C31A C36A 120.0 . .
C32A C31A P2 121.5(8) . .
C36A C31A P2 118.5(8) . .
C31A C32A C33A 120.0 . .
C34A C33A C32A 120.0 . .
C33A C34A C35A 120.0 . .
C34A C35A C36A 120.0 . .
C35A C36A C31A 120.0 . .
C36B C31B C32B 120.9(15) . .
C36B C31B P2 120.4(14) . .
C32B C31B P2 118.6(14) . .
C33B C32B C31B 118.2(15) . .
C32B C33B C34B 119.6(16) . .
C35B C34B C33B 120.0(17) . .
C34B C35B C36B 122.2(18) . .
C35B C36B C31B 119.2(17) . .
N301 P3 C313 109.8(3) . .
N301 P3 C307 114.3(4) . .
C313 P3 C307 109.4(4) . .
N301 P3 C301 109.5(3) . .
C313 P3 C301 106.0(3) . .
C307 P3 C301 107.5(4) . .
P3 N301 P3 141.1(6) . 2_655
C306 C301 C302 119.4(8) . .
C306 C301 P3 122.0(7) . .
C302 C301 P3 118.4(7) . .
C301 C302 C303 118.9(10) . .
C304 C303 C302 120.7(12) . .
C305 C304 C303 119.3(11) . .
C306 C305 C304 121.2(12) . .
C305 C306 C301 120.4(11) . .
C308 C307 C312 119.2(8) . .
C308 C307 P3 117.8(7) . .
C312 C307 P3 123.1(7) . .
C307 C308 C309 120.6(11) . .
C308 C309 C310 118.9(12) . .
C311 C310 C309 119.8(11) . .
C310 C311 C312 121.8(12) . .
C311 C312 C307 119.7(11) . .
C318 C313 C314 118.3(7) . .
C318 C313 P3 120.9(5) . .
C314 C313 P3 120.9(6) . .
C315 C314 C313 120.4(8) . .
C314 C315 C316 120.1(8) . .
C317 C316 C315 120.2(8) . .
C316 C317 C318 120.0(8) . .
C313 C318 C317 121.0(7) . .
N401 P4 C401 113.7(4) . .
N401 P4 C41A 110.9(6) . .
C401 P4 C41A 101.9(6) . .
N401 P4 C41B 105.5(6) . .
C401 P4 C41B 109.5(6) . .
N401 P4 C407 112.2(2) . .
C401 P4 C407 111.1(4) . .
C41A P4 C407 106.3(6) . .
C41B P4 C407 104.2(6) . .
P4 N401 P4 158.6(7) 2 .
C406 C401 C402 118.8(7) . .
C406 C401 P4 122.0(6) . .
C402 C401 P4 118.7(6) . .
C403 C402 C401 120.1(8) . .
C404 C403 C402 121.0(9) . .
C403 C404 C405 120.0(9) . .
C406 C405 C404 119.8(8) . .
C405 C406 C401 120.3(8) . .
C408 C407 C412 118.7(7) . .
C408 C407 P4 125.0(6) . .
C412 C407 P4 116.3(6) . .
C407 C408 C409 121.2(8) . .
C408 C409 C410 119.1(8) . .
C411 C410 C409 120.3(8) . .
C410 C411 C412 120.2(8) . .
C411 C412 C407 120.4(8) . .
C42A C41A C46A 120.0 . .
C42A C41A P4 121.8(9) . .
C46A C41A P4 118.1(9) . .
C43A C42A C41A 120.0 . .
C42A C43A C44A 120.0 . .
C45A C44A C43A 120.0 . .
C44A C45A C46A 120.0 . .
C45A C46A C41A 120.0 . .
C42B C41B C46B 120.0 . .
C42B C41B P4 117.7(9) . .
C46B C41B P4 122.3(9) . .
C41B C42B C43B 120.0 . .
C42B C43B C44B 120.0 . .
C45B C44B C43B 120.0 . .
C44B C45B C46B 120.0 . .
C45B C46B C41B 120.0 . .
C2S C1S C6S 120.0 . .
C2S C1S Cl1 117.9(6) . .
C6S C1S Cl1 121.5(6) . .
C1S C2S C3S 120.0 . .
C1S C2S Cl2 123.0(6) . .
C3S C2S Cl2 117.0(6) . .
C4S C3S C2S 120.0 . .
C5S C4S C3S 120.0 . .
C4S C5S C6S 120.0 . .
C5S C6S C1S 120.0 . .
C12S C11S C16S 120.0 . .
C12S C11S C17S 121.5(11) . .
C16S C11S C17S 117.9(11) . .
C13S C12S C11S 120.0 . .
C12S C13S C14S 120.0 . .
C13S C14S C15S 120.0 . .
C16S C15S C14S 120.0 . .
C15S C16S C11S 120.0 . .
N11S C17S C11S 152(2) . .
C02S C01S C06S 120.0 . .
C02S C01S C07S 121.7(12) . .
C06S C01S C07S 118.1(11) . .
C01S C02S C03S 120.0 . .
C04S C03S C02S 120.0 . .
C05S C04S C03S 120.0 . .
C06S C05S C04S 120.0 . .
C05S C06S C01S 120.0 . .
N01S C07S C01S 152(2) . .
Cl3 Cl3 C21S 166.1(10) 2 .
C22S C21S C26S 120.0 . .
C22S C21S Cl3 118.2(6) . .
C26S C21S Cl3 121.8(6) . .
C21S C22S C23S 120.0 . .
C21S C22S Cl4 123.0(6) . .
C23S C22S Cl4 116.9(6) . .
C24S C23S C22S 120.0 . .
C23S C24S C25S 120.0 . .
C26S C25S C24S 120.0 . .
C25S C26S C21S 120.0 . .
C52S C51S C56S 120.0 . .
C52S C51S Cl7 118.4(6) . .
C56S C51S Cl7 121.6(6) . .
C51S C52S C53S 120.0 . .
C51S C52S Cl8 123.2(6) . .
C53S C52S Cl8 116.8(6) . .
C54S C53S C52S 120.0 . .
C55S C54S C53S 120.0 . .
C54S C55S C56S 120.0 . .
C55S C56S C51S 120.0 . .
C32S C31S C36S 120.0 . .
C32S C31S Cl5 118.3(6) . .
C36S C31S Cl5 121.7(6) . .
C33S C32S C31S 120.0 . .
C33S C32S Cl6 116.9(6) . .
C31S C32S Cl6 123.1(6) . .
C32S C33S C34S 120.0 . .
C35S C34S C33S 120.0 . .
C34S C35S C36S 120.0 . .
C35S C36S C31S 120.0 . .
C82S C81S C86S 120.0 . .
C82S C81S C87S 121.4(12) . .
C86S C81S C87S 117.8(11) . .
C81S C82S C83S 120.0 . .
C82S C83S C84S 120.0 . .
C85S C84S C83S 120.0 . .
C86S C85S C84S 120.0 . .
C85S C86S C81S 120.0 . .
N81S C87S C81S 151(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti O 1.612(5) .
Ti N4 2.065(6) .
Ti N2 2.077(6) .
Ti N1 2.092(6) .
Ti N3 2.093(6) .
N1 C4 1.392(9) .
N1 C1 1.399(9) .
N2 C8 1.393(9) .
N2 C5 1.410(9) .
N3 C9 1.385(9) .
N3 C12 1.396(9) .
N4 C16 1.394(9) .
N4 C13 1.410(9) .
N5 C16 1.318(9) .
N5 C1 1.379(9) .
N6 C5 1.310(9) .
N6 C4 1.371(9) .
N7 C8 1.318(9) .
N7 C9 1.377(9) .
N8 C13 1.303(9) .
N8 C12 1.366(9) .
N9 C32 1.338(9) .
N9 C14 1.372(9) .
N10 C36 1.348(9) .
N10 C15 1.358(9) .
N11 C17 1.332(9) .
N11 C2 1.374(9) .
N12 C21 1.328(9) .
N12 C3 1.376(9) .
N13 C22 1.340(9) .
N13 C6 1.359(9) .
N14 C26 1.342(9) .
N14 C7 1.345(9) .
N15 C27 1.343(9) .
N15 C10 1.365(9) .
N16 C31 1.328(9) .
N16 C11 1.372(9) .
C1 C2 1.415(10) .
C2 C3 1.438(10) .
C3 C4 1.417(10) .
C5 C6 1.475(10) .
C6 C7 1.398(10) .
C7 C8 1.482(10) .
C9 C10 1.431(10) .
C10 C11 1.435(10) .
C11 C12 1.422(10) .
C13 C14 1.461(10) .
C14 C15 1.387(10) .
C15 C16 1.479(10) .
C17 C21 1.469(10) .
C17 C18 1.471(10) .
C18 C37 1.366(10) .
C18 C19 1.433(10) .
C19 C40 1.394(10) .
C19 C20 1.429(10) .
C20 C43 1.389(10) .
C20 C21 1.490(10) .
C22 C26 1.434(10) .
C22 C23 1.478(10) .
C23 C44 1.379(11) .
C23 C24 1.414(11) .
C24 C47 1.390(11) .
C24 C25 1.438(11) .
C25 C50 1.368(11) .
C25 C26 1.480(10) .
C27 C31 1.462(10) .
C27 C28 1.480(10) .
C28 C51 1.363(10) .
C28 C29 1.435(11) .
C29 C54 1.403(11) .
C29 C30 1.416(11) .
C30 C57 1.390(11) .
C30 C31 1.479(10) .
C32 C36 1.432(10) .
C32 C33 1.469(10) .
C33 C58 1.382(11) .
C33 C34 1.425(11) .
C34 C61 1.394(11) .
C34 C35 1.419(11) .
C35 C64 1.365(11) .
C35 C36 1.494(10) .
C37 C38 1.423(11) .
C38 C39 1.370(11) .
C39 C40 1.447(11) .
C40 C41 1.422(11) .
C41 C42 1.361(11) .
C42 C43 1.421(10) .
C44 C45 1.427(12) .
C45 C46 1.344(13) .
C46 C47 1.436(13) .
C47 C48 1.426(13) .
C48 C49 1.377(13) .
C49 C50 1.440(11) .
C51 C52 1.433(11) .
C52 C53 1.378(12) .
C53 C54 1.422(12) .
C54 C55 1.414(12) .
C55 C56 1.386(13) .
C56 C57 1.418(12) .
C58 C59 1.430(11) .
C59 C60 1.368(12) .
C60 C61 1.427(12) .
C61 C62 1.427(12) .
C62 C63 1.380(12) .
C63 C64 1.428(11) .
P1 N201 1.589(6) .
P1 C201 1.794(9) .
P1 C207 1.796(9) .
P1 C213 1.807(8) .
P2 N201 1.585(6) .
P2 C31B 1.737(18) .
P2 C225 1.796(7) .
P2 C21B 1.818(6) .
P2 C21A 1.820(6) .
P2 C31A 1.888(11) .
C201 C202 1.383(12) .
C201 C206 1.404(10) .
C202 C203 1.391(13) .
C203 C204 1.388(13) .
C204 C205 1.364(14) .
C205 C206 1.373(12) .
C207 C212 1.382(12) .
C207 C208 1.417(11) .
C208 C209 1.360(13) .
C209 C210 1.387(15) .
C210 C211 1.405(15) .
C211 C212 1.394(13) .
C213 C214 1.391(11) .
C213 C218 1.396(11) .
C214 C215 1.380(11) .
C215 C216 1.387(13) .
C216 C217 1.374(13) .
C217 C218 1.368(11) .
C21A C22A 1.3900 .
C21A C26A 1.3900 .
C22A C23A 1.3900 .
C23A C24A 1.3900 .
C24A C25A 1.3900 .
C25A C26A 1.3900 .
C21B C22B 1.3900 .
C21B C26B 1.3900 .
C22B C23B 1.3900 .
C23B C24B 1.3900 .
C24B C25B 1.3900 .
C25B C26B 1.3900 .
C225 C226 1.390(9) .
C225 C230 1.395(10) .
C226 C227 1.376(10) .
C227 C228 1.383(11) .
C228 C229 1.391(11) .
C229 C230 1.398(10) .
C31A C32A 1.3900 .
C31A C36A 1.3900 .
C32A C33A 1.3900 .
C33A C34A 1.3900 .
C34A C35A 1.3900 .
C35A C36A 1.3900 .
C31B C36B 1.40(2) .
C31B C32B 1.44(2) .
C32B C33B 1.41(2) .
C33B C34B 1.43(2) .
C34B C35B 1.37(2) .
C35B C36B 1.38(2) .
P3 N301 1.594(3) .
P3 C313 1.793(8) .
P3 C307 1.804(8) .
P3 C301 1.811(8) .
N301 P3 1.594(3) 2_655
C301 C306 1.389(11) .
C301 C302 1.397(12) .
C302 C303 1.408(13) .
C303 C304 1.378(17) .
C304 C305 1.374(17) .
C305 C306 1.371(12) .
C307 C308 1.392(12) .
C307 C312 1.397(12) .
C308 C309 1.397(13) .
C309 C310 1.409(17) .
C310 C311 1.356(17) .
C311 C312 1.379(13) .
C313 C318 1.377(10) .
C313 C314 1.410(10) .
C314 C315 1.370(11) .
C315 C316 1.379(12) .
C316 C317 1.373(11) .
C317 C318 1.381(11) .
P4 N401 1.577(3) .
P4 C401 1.810(8) .
P4 C41A 1.815(5) .
P4 C41B 1.815(5) .
P4 C407 1.818(7) .
N401 P4 1.577(3) 2
C401 C406 1.399(10) .
C401 C402 1.406(10) .
C402 C403 1.379(12) .
C403 C404 1.367(13) .
C404 C405 1.396(12) .
C405 C406 1.387(11) .
C407 C408 1.387(10) .
C407 C412 1.402(10) .
C408 C409 1.388(10) .
C409 C410 1.396(12) .
C410 C411 1.381(12) .
C411 C412 1.381(10) .
C41A C42A 1.3900 .
C41A C46A 1.3900 .
C42A C43A 1.3900 .
C43A C44A 1.3900 .
C44A C45A 1.3900 .
C45A C46A 1.3900 .
C41B C42B 1.3900 .
C41B C46B 1.3900 .
C42B C43B 1.3900 .
C43B C44B 1.3900 .
C44B C45B 1.3900 .
C45B C46B 1.3900 .
Cl1 C1S 1.819(10) .
Cl2 C2S 1.787(9) .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C2S C3S 1.3900 .
C3S C4S 1.3900 .
C4S C5S 1.3900 .
C5S C6S 1.3900 .
C11S C12S 1.3900 .
C11S C16S 1.3900 .
C11S C17S 1.49(2) .
C12S C13S 1.3900 .
C13S C14S 1.3900 .
C14S C15S 1.3900 .
C15S C16S 1.3900 .
C17S N11S 1.03(2) .
C01S C02S 1.3900 .
C01S C06S 1.3900 .
C01S C07S 1.49(2) .
C02S C03S 1.3900 .
C03S C04S 1.3900 .
C04S C05S 1.3900 .
C05S C06S 1.3900 .
C07S N01S 1.03(2) .
Cl3 Cl3 1.67(2) 2
Cl3 C21S 1.818(10) .
Cl4 C22S 1.787(9) .
C21S C22S 1.3900 .
C21S C26S 1.3900 .
C22S C23S 1.3900 .
C23S C24S 1.3900 .
C24S C25S 1.3900 .
C25S C26S 1.3900 .
Cl7 C51S 1.818(10) .
Cl8 C52S 1.787(9) .
C51S C52S 1.3900 .
C51S C56S 1.3900 .
C52S C53S 1.3900 .
C53S C54S 1.3900 .
C54S C55S 1.3900 .
C55S C56S 1.3900 .
Cl5 C31S 1.817(10) .
Cl6 C32S 1.786(9) .
C31S C32S 1.3900 .
C31S C36S 1.3900 .
C32S C33S 1.3900 .
C33S C34S 1.3900 .
C34S C35S 1.3900 .
C35S C36S 1.3900 .
C81S C82S 1.3900 .
C81S C86S 1.3900 .
C81S C87S 1.49(2) .
C82S C83S 1.3900 .
C83S C84S 1.3900 .
C84S C85S 1.3900 .
C85S C86S 1.3900 .
C87S N81S 1.03(2) .
