#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:15:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178427 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/48/4024882.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_4024882
loop_
_publ_author_name
'Carla Bazzicalupi'
'Andrea Bencini'
'Silvia Biagini'
'Enrico Faggi'
'Stefano Meini'
'Claudia Giorgi'
'Alessio Spepi'
'Barbara Valtancoli'
_publ_section_title
;
Exploring the Binding Ability of Phenanthroline-Based Polyammonium
Receptors for Anions: Hints for Design of Selective Chemosensors for
Nucleotides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7349
_journal_page_last               7363
_journal_paper_doi               10.1021/jo901423m
_journal_volume                  74
_journal_year                    2009
_chemical_absolute_configuration rm
_chemical_formula_sum            'C78 H148 Br4 N20 O37 P6'
_chemical_formula_weight         2463.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.782(5)
_cell_angle_beta                 109.531(5)
_cell_angle_gamma                115.968(6)
_cell_formula_units_Z            1
_cell_length_a                   13.1824(8)
_cell_length_b                   14.2832(9)
_cell_length_c                   17.092(1)
_cell_measurement_reflns_used    5150
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.8581
_cell_measurement_theta_min      3.7215
_cell_volume                     2666.3(3)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
;
_computing_molecular_graphics    'ORTEP3 Ver. 1.01β (Farrugia, 1997)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.857
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega scan'
_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  0.0475
_diffrn_reflns_av_sigmaI/netI    0.1803
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14642
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.73
_diffrn_standards_interval_count infinity
_diffrn_standards_interval_time  infinity
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.689
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May  8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1282
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.705
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.019(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     846
_refine_ls_number_reflns         10538
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1686
_refine_ls_R_factor_gt           0.0777
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1236P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1769
_refine_ls_wR_factor_ref         0.2180
_reflns_number_gt                4847
_reflns_number_total             10538
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901423m_si_001.cif
_cod_data_source_block           '[(H6L1)2TTP2(H2O)2]Br4.7H2O.cif'
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4024882
loop_
_symmetry_equiv_pos_as_xyz
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.3315 1.0757 0.4362 0.0723(8) Uani 1 1 d . . .
Br2 Br -0.1864(3) -0.3714(2) 0.18783(16) 0.0755(8) Uani 1 1 d . . .
Br3 Br -0.0019(3) 0.9523(3) 0.6813(2) 0.0904(10) Uani 1 1 d . . .
Br4 Br 0.0944(3) 0.7301(3) 0.9482(2) 0.0823(9) Uani 1 1 d . . .
N4A N 0.5407(10) 0.7201(9) 0.4386(7) 0.049(5) Uani 1 1 d G . .
C11A C 0.6439(10) 0.7147(9) 0.4783(5) 0.037(4) Uiso 1 1 d G . .
C12A C 0.7079(9) 0.6954(10) 0.4368(7) 0.057(6) Uiso 1 1 d G . .
H12A H 0.7803 0.6941 0.4670 0.069 Uiso 1 1 calc R . .
C13A C 0.6599(11) 0.6770(11) 0.3437(7) 0.069(6) Uiso 1 1 d G . .
H13A H 0.7004 0.6610 0.3145 0.083 Uiso 1 1 calc R . .
C14A C 0.5479(11) 0.6838(11) 0.2964(5) 0.054(5) Uiso 1 1 d G . .
C22A C 0.4896(9) 0.7118(10) 0.3479(7) 0.039(5) Uiso 1 1 d G . .
N3A N 0.3278(11) 0.7430(10) 0.3575(5) 0.055(5) Uani 1 1 d G . .
C21A C 0.3747(9) 0.7146(10) 0.3046(7) 0.046(5) Uiso 1 1 d G . .
C17A C 0.3358(10) 0.7006(10) 0.2162(7) 0.049(5) Uiso 1 1 d G . .
C18A C 0.2285(10) 0.7103(9) 0.1808(5) 0.040(5) Uiso 1 1 d G . .
H18A H 0.1955 0.7044 0.1224 0.048 Uiso 1 1 calc R . .
C19A C 0.1716(9) 0.7276(10) 0.2275(7) 0.059(6) Uiso 1 1 d G . .
H19A H 0.0958 0.7243 0.1997 0.071 Uiso 1 1 calc R . .
C20A C 0.2244(11) 0.7515(10) 0.3207(7) 0.033(4) Uiso 1 1 d G . .
N4B N -0.4221(10) -0.0504(9) 0.1976(7) 0.038(4) Uani 1 1 d G . .
C11B C -0.5176(10) -0.0400(9) 0.1648(5) 0.040(5) Uiso 1 1 d G . .
C12B C -0.5855(9) -0.0222(10) 0.2151(7) 0.043(5) Uiso 1 1 d G . .
H12B H -0.6587 -0.0203 0.1893 0.052 Uiso 1 1 calc R . .
C13B C -0.5352(10) -0.0102(9) 0.2949(7) 0.044(5) Uiso 1 1 d G . .
H13B H -0.5654 0.0123 0.3295 0.053 Uiso 1 1 calc R . .
C14B C -0.4381(11) -0.0290(10) 0.3323(5) 0.045(5) Uiso 1 1 d G . .
C22B C -0.3698(9) -0.0391(10) 0.2806(8) 0.056(6) Uiso 1 1 d G . .
N3B N -0.2140(10) -0.0636(9) 0.2682(5) 0.032(4) Uani 1 1 d G . .
C21B C -0.2735(9) -0.0508(10) 0.3162(7) 0.040(5) Uiso 1 1 d G . .
C17B C -0.2085(11) -0.0398(10) 0.4026(6) 0.049(5) Uiso 1 1 d G . .
C18B C -0.0931(11) -0.0401(11) 0.4479(6) 0.068(6) Uiso 1 1 d G . .
H18B H -0.0556 -0.0301 0.5065 0.082 Uiso 1 1 calc R . .
C19B C -0.0501(9) -0.0573(11) 0.3908(7) 0.058(6) Uiso 1 1 d G . .
H19B H 0.0188 -0.0669 0.4100 0.069 Uiso 1 1 calc R . .
C20B C -0.1067(10) -0.0618(10) 0.2992(7) 0.052(6) Uiso 1 1 d G . .
N1A N 0.2878(10) 0.4324(9) 0.2934(7) 0.039(4) Uani 1 1 d G . .
C1A C 0.1862(10) 0.4289(9) 0.2369(5) 0.044(5) Uiso 1 1 d G . .
H1A H 0.1641 0.4087 0.1790 0.052 Uiso 1 1 calc R . .
C2A C 0.1144(9) 0.4563(10) 0.2668(7) 0.038(5) Uiso 1 1 d G . .
C4A C 0.1461(10) 0.4897(10) 0.3483(8) 0.053(6) Uiso 1 1 d G . .
N2A N 0.2613(10) 0.5061(9) 0.4061(6) 0.040(4) Uani 1 1 d G . .
H2A H 0.2877 0.5369 0.4581 0.048 Uiso 1 1 calc R . .
C5A C 0.3340(9) 0.4729(9) 0.3804(6) 0.031(4) Uiso 1 1 d G . .
N1B N -0.1888(10) 0.2403(10) 0.3409(7) 0.053(5) Uani 1 1 d G . .
C1B C -0.0726(11) 0.2601(10) 0.3995(6) 0.045(5) Uiso 1 1 d G . .
H1B H -0.0453 0.2898 0.4565 0.054 Uiso 1 1 calc R . .
C2B C -0.0010(9) 0.2341(11) 0.3696(7) 0.044(5) Uiso 1 1 d G . .
C4B C -0.0540(10) 0.1826(10) 0.2731(7) 0.045(5) Uiso 1 1 d G . .
N2B N -0.1573(10) 0.1867(9) 0.2301(5) 0.032(4) Uani 1 1 d G . .
H2B H -0.1792 0.1760 0.1759 0.039 Uiso 1 1 calc R . .
C5B C -0.2355(9) 0.2057(10) 0.2598(7) 0.046(6) Uiso 1 1 d G . .
P2B P 0.3456(5) 0.5899(5) 0.6452(4) 0.0369(14) Uani 1 1 d . . .
P3B P 0.5322(5) 0.5720(5) 0.7892(4) 0.0345(14) Uani 1 1 d . . .
P3A P -0.4403(6) 0.1098(5) -0.1567(4) 0.0431(15) Uani 1 1 d . . .
P2A P -0.2508(5) 0.0940(5) -0.0118(4) 0.0453(16) Uani 1 1 d . . .
P1A P -0.0180(5) 0.2407(5) -0.0189(4) 0.0459(17) Uani 1 1 d . . .
P1B P 0.1115(5) 0.4419(5) 0.6514(4) 0.0412(15) Uani 1 1 d . . .
O2A O 0.4314(11) 0.4815(10) 0.4311(8) 0.041(4) Uani 1 1 d . . .
OW5 O 0.4656(11) 0.8112(10) 0.5475(8) 0.038(3) Uani 1 1 d . . .
O2B O -0.3306(13) 0.2013(12) 0.2051(8) 0.058(5) Uani 1 1 d . . .
O14B O 0.5377(11) 0.6199(11) 0.8728(8) 0.043(4) Uani 1 1 d . . .
O12B O 0.6224(10) 0.6526(9) 0.7575(7) 0.032(3) Uani 1 1 d . . .
O13B O 0.5295(12) 0.4654(11) 0.7901(8) 0.047(4) Uani 1 1 d . . .
O11A O -0.3020(12) 0.1412(11) -0.0913(9) 0.053(4) Uani 1 1 d . . .
N6A N 0.4489(13) 0.3187(12) 0.6559(9) 0.035(4) Uani 1 1 d . . .
H6A H 0.4799 0.3622 0.7066 0.043 Uiso 1 1 calc R . .
H6B H 0.4858 0.2777 0.6617 0.043 Uiso 1 1 calc R . .
O7B O 0.1302(11) 0.5126(10) 0.7254(8) 0.040(4) Uani 1 1 d . . .
O6B O 0.1195(11) 0.3462(11) 0.6628(9) 0.054(4) Uani 1 1 d . . .
OW7 O -0.4297(13) 0.5167(11) 0.0063(9) 0.057(4) Uani 1 1 d . . .
OW6 O -0.3518(11) -0.1361(11) 0.0781(9) 0.048(4) Uani 1 1 d . . .
OW9 O -0.4646(13) 0.1710(12) -0.3662(9) 0.061(4) Uani 1 1 d . . .
O5A O 0.1120(13) 0.2802(14) 0.0535(9) 0.069(5) Uani 1 1 d . . .
O13A O -0.4386(11) 0.2168(10) -0.1553(8) 0.042(4) Uani 1 1 d . . .
O1B O 0.0100(11) 0.1607(10) 0.2463(8) 0.042(4) Uani 1 1 d . . .
O9B O 0.3859(12) 0.5694(11) 0.5793(8) 0.047(4) Uani 1 1 d . . .
O1A O 0.0962(12) 0.5281(11) 0.3854(8) 0.055(4) Uani 1 1 d . . .
N9B N -0.2324(13) -0.1568(12) -0.1211(9) 0.037(4) Uani 1 1 d U . .
H9A H -0.2519 -0.1204 -0.0900 0.044 Uiso 1 1 calc R . .
H9B H -0.3002 -0.2193 -0.1487 0.044 Uiso 1 1 calc R . .
N8A N 0.3219(13) 0.5855(12) 0.8827(10) 0.041(4) Uani 1 1 d . . .
H8A H 0.2600 0.5667 0.8320 0.049 Uiso 1 1 calc R . .
H8B H 0.3846 0.5844 0.8732 0.049 Uiso 1 1 calc R . .
O8B O 0.2035(12) 0.5115(11) 0.6085(8) 0.047(4) Uani 1 1 d U . .
N5A N 0.6228(13) 0.6280(12) 0.5935(8) 0.037(4) Uani 1 1 d . . .
H5A H 0.5423 0.5994 0.5618 0.044 Uiso 1 1 calc R . .
H5B H 0.6327 0.6418 0.6480 0.044 Uiso 1 1 calc R . .
C9B C -0.1903(12) 0.4277(12) 0.4805(8) 0.019(4) Uiso 1 1 d . . .
H9C H -0.2221 0.4787 0.4719 0.023 Uiso 1 1 calc R . .
O14A O -0.5262(12) 0.0315(11) -0.1243(9) 0.061(4) Uani 1 1 d . . .
O9A O -0.2724(13) -0.0125(12) -0.0394(9) 0.061(4) Uani 1 1 d . . .
O5B O -0.0157(10) 0.4089(9) 0.5771(8) 0.041(3) Uani 1 1 d . . .
N7A N 0.2331(14) 0.2700(15) 0.7873(12) 0.058(5) Uani 1 1 d . . .
H7A H 0.2043 0.2900 0.7389 0.069 Uiso 1 1 calc R . .
H7B H 0.1691 0.2186 0.7953 0.069 Uiso 1 1 calc R . .
O12A O -0.4463(10) 0.0653(10) -0.2393(8) 0.046(4) Uani 1 1 d . . .
C35B C -0.1989(19) -0.0960(18) -0.1851(14) 0.055(6) Uiso 1 1 d . . .
H35C H -0.1334 -0.0244 -0.1570 0.066 Uiso 1 1 calc R . .
H35D H -0.1699 -0.1301 -0.2159 0.066 Uiso 1 1 calc R . .
N9A N 0.3355(14) 0.8415(13) 0.7445(10) 0.046(4) Uani 1 1 d . . .
H9E H 0.3633 0.8077 0.7188 0.055 Uiso 1 1 calc R . .
H9D H 0.3987 0.9062 0.7727 0.055 Uiso 1 1 calc R . .
O10A O -0.2920(11) 0.1033(11) 0.0588(8) 0.043(4) Uani 1 1 d . . .
N5B N -0.5235(14) 0.0522(13) 0.0369(11) 0.048(5) Uani 1 1 d . . .
H5C H -0.4413 0.0867 0.0619 0.058 Uiso 1 1 calc R . .
H5D H -0.5442 0.0371 -0.0195 0.058 Uiso 1 1 calc R . .
O7A O -0.0289(15) 0.3381(14) -0.0358(9) 0.074(5) Uani 1 1 d . . .
O3B O -0.1905(11) 0.3888(10) 0.4023(8) 0.058(4) Uani 1 1 d . . .
O8A O -0.1048(12) 0.1725(13) 0.0239(8) 0.056(4) Uani 1 1 d . . .
N6B N -0.3522(14) 0.3608(13) -0.0121(10) 0.049(5) Uani 1 1 d . . .
H6C H -0.3848 0.4052 -0.0174 0.059 Uiso 1 1 calc R . .
H6D H -0.3842 0.3187 -0.0635 0.059 Uiso 1 1 calc R . .
O6A O -0.0335(11) 0.1675(11) -0.0922(8) 0.053(4) Uani 1 1 d . . .
C28B C -0.1877(16) 0.5054(13) -0.0463(10) 0.040(5) Uiso 1 1 d . . .
H28C H -0.2289 0.5474 -0.0459 0.048 Uiso 1 1 calc R . .
H28D H -0.1004 0.5539 -0.0216 0.048 Uiso 1 1 calc R . .
C23B C -0.5719(19) -0.0517(17) 0.0673(12) 0.052(6) Uiso 1 1 d . . .
H23C H -0.5545 -0.1010 0.0410 0.062 Uiso 1 1 calc R . .
H23D H -0.6601 -0.0826 0.0481 0.062 Uiso 1 1 calc R . .
N10A N 0.2512(18) 0.8209(16) 0.4582(12) 0.078(6) Uani 1 1 d . . .
H10A H 0.2847 0.8915 0.4600 0.094 Uiso 1 1 calc R . .
H10B H 0.3122 0.8039 0.4722 0.094 Uiso 1 1 calc R . .
C26A C 0.4772(14) 0.3837(14) 0.5933(10) 0.030(5) Uiso 1 1 d . . .
H26A H 0.4390 0.4291 0.5866 0.036 Uiso 1 1 calc R . .
H26B H 0.4468 0.3381 0.5386 0.036 Uiso 1 1 calc R . .
O3A O 0.3334(10) 0.3818(10) 0.1827(7) 0.052(3) Uani 1 1 d . . .
O11B O 0.3903(11) 0.5416(12) 0.7182(8) 0.054(4) Uani 1 1 d . . .
N8B N -0.2263(15) 0.1028(12) -0.2563(11) 0.050(5) Uani 1 1 d . . .
H8C H -0.2886 0.1035 -0.2461 0.060 Uiso 1 1 calc R . .
H8D H -0.1663 0.1159 -0.2058 0.060 Uiso 1 1 calc R . .
C26B C -0.3913(16) 0.2944(15) 0.0450(11) 0.038(5) Uiso 1 1 d . . .
H26C H -0.3702 0.3402 0.0972 0.046 Uiso 1 1 calc R . .
H26D H -0.3453 0.2555 0.0588 0.046 Uiso 1 1 calc R . .
C3B C 0.1182(19) 0.2400(18) 0.4264(14) 0.062(7) Uiso 1 1 d . . .
H3E H 0.1528 0.2192 0.3924 0.094 Uiso 1 1 calc R . .
H3F H 0.1035 0.1930 0.4650 0.094 Uiso 1 1 calc R . .
H3G H 0.1741 0.3117 0.4581 0.094 Uiso 1 1 calc R . .
C30A C 0.3008(17) 0.3613(15) 0.8588(12) 0.037(5) Uiso 1 1 d . . .
H30A H 0.3600 0.4207 0.8450 0.045 Uiso 1 1 calc R . .
H30B H 0.3454 0.3430 0.9082 0.045 Uiso 1 1 calc R . .
N7B N -0.1402(14) 0.4233(13) -0.1527(10) 0.048(5) Uani 1 1 d . . .
H7C H -0.1020 0.4059 -0.1058 0.057 Uiso 1 1 calc R . .
H7D H -0.0825 0.4769 -0.1647 0.057 Uiso 1 1 calc R . .
O10B O 0.3725(15) 0.7029(12) 0.6709(10) 0.072(5) Uani 1 1 d . . .
C25B C -0.5290(14) 0.2136(13) 0.0115(10) 0.030(4) Uiso 1 1 d . . .
H25C H -0.5727 0.2530 0.0125 0.036 Uiso 1 1 calc R . .
H25D H -0.5544 0.1828 -0.0475 0.036 Uiso 1 1 calc R . .
OW2 O 0.1483(14) 0.1359(12) -0.1005(9) 0.082(5) Uani 1 1 d . . .
C39B C -0.0410(19) -0.0696(17) 0.2436(13) 0.066(6) Uiso 1 1 d . . .
H39C H 0.0176 0.0014 0.2434 0.079 Uiso 1 1 calc R . .
H39D H 0.0038 -0.1078 0.2668 0.079 Uiso 1 1 calc R . .
C23A C 0.6833(18) 0.7270(16) 0.5714(11) 0.044(5) Uiso 1 1 d . . .
H23A H 0.7711 0.7536 0.5971 0.052 Uiso 1 1 calc R . .
H23B H 0.6649 0.7785 0.5933 0.052 Uiso 1 1 calc R . .
C10B C -0.0654(17) 0.4803(16) 0.5433(12) 0.054(6) Uiso 1 1 d . . .
H10C H -0.0129 0.5285 0.5181 0.064 Uiso 1 1 calc R . .
H10D H -0.0619 0.5229 0.5904 0.064 Uiso 1 1 calc R . .
C29B C -0.2206(15) 0.4606(14) -0.1351(10) 0.032(5) Uiso 1 1 d . . .
H29C H -0.3028 0.4011 -0.1559 0.038 Uiso 1 1 calc R . .
H29D H -0.2231 0.5143 -0.1680 0.038 Uiso 1 1 calc R . .
C24B C -0.5711(19) 0.1240(16) 0.0555(13) 0.056(6) Uiso 1 1 d . . .
H24C H -0.6597 0.0862 0.0343 0.068 Uiso 1 1 calc R . .
H24D H -0.5391 0.1507 0.1162 0.068 Uiso 1 1 calc R . .
C25A C 0.6107(17) 0.4485(15) 0.6251(12) 0.047(5) Uiso 1 1 d . . .
H25A H 0.6446 0.4021 0.6184 0.056 Uiso 1 1 calc R . .
H25B H 0.6406 0.4758 0.6855 0.056 Uiso 1 1 calc R . .
C33A C 0.361(2) 0.6963(18) 0.9224(14) 0.066(7) Uiso 1 1 d . . .
H33A H 0.2940 0.6980 0.9326 0.079 Uiso 1 1 calc R . .
H33B H 0.4283 0.7170 0.9770 0.079 Uiso 1 1 calc R . .
C29A C 0.3207(19) 0.2261(17) 0.7804(12) 0.056(6) Uiso 1 1 d . . .
H29A H 0.4039 0.2839 0.7999 0.067 Uiso 1 1 calc R . .
H29B H 0.3192 0.1740 0.8157 0.067 Uiso 1 1 calc R . .
C27B C -0.2175(19) 0.4265(17) 0.0115(13) 0.055(6) Uiso 1 1 d . . .
H27C H -0.1828 0.3797 0.0081 0.066 Uiso 1 1 calc R . .
H27D H -0.1797 0.4655 0.0698 0.066 Uiso 1 1 calc R . .
C31B C -0.1213(18) 0.2952(16) -0.2451(13) 0.050(6) Uiso 1 1 d . . .
H31C H -0.0763 0.3476 -0.2721 0.060 Uiso 1 1 calc R . .
H31D H -0.0628 0.2978 -0.1913 0.060 Uiso 1 1 calc R . .
C24A C 0.6619(17) 0.5434(14) 0.5836(11) 0.039(5) Uiso 1 1 d . . .
H24A H 0.7506 0.5768 0.6083 0.047 Uiso 1 1 calc R . .
H24B H 0.6355 0.5165 0.5236 0.047 Uiso 1 1 calc R . .
C34B C -0.3067(17) -0.0912(15) -0.2453(12) 0.045(6) Uiso 1 1 d . . .
H34C H -0.3461 -0.0720 -0.2136 0.054 Uiso 1 1 calc R . .
H34D H -0.3650 -0.1610 -0.2815 0.054 Uiso 1 1 calc R . .
C27A C 0.3141(16) 0.2487(14) 0.6315(11) 0.035(5) Uiso 1 1 d . . .
H27A H 0.2761 0.2940 0.6283 0.042 Uiso 1 1 calc R . .
H27B H 0.2807 0.2061 0.5750 0.042 Uiso 1 1 calc R . .
C15A C 0.4944(17) 0.6696(14) 0.2105(11) 0.048(5) Uiso 1 1 d . . .
H15A H 0.5326 0.6566 0.1778 0.057 Uiso 1 1 calc R . .
C3A C -0.0081(16) 0.4444(16) 0.2062(12) 0.045(6) Uiso 1 1 d . . .
H3A H -0.0216 0.4195 0.1489 0.067 Uiso 1 1 calc R . .
H3B H -0.0067 0.5121 0.2109 0.067 Uiso 1 1 calc R . .
H3C H -0.0729 0.3941 0.2206 0.067 Uiso 1 1 calc R . .
C16B C -0.2768(18) -0.0241(15) 0.4591(12) 0.057(6) Uiso 1 1 d . . .
H16B H -0.2441 -0.0163 0.5177 0.068 Uiso 1 1 calc R . .
C32B C -0.1807(18) 0.1889(15) -0.2991(12) 0.043(5) Uiso 1 1 d . . .
H32C H -0.2484 0.1822 -0.3489 0.052 Uiso 1 1 calc R . .
H32D H -0.1225 0.1819 -0.3184 0.052 Uiso 1 1 calc R . .
C32A C 0.2824(19) 0.5067(16) 0.9325(13) 0.052(6) Uiso 1 1 d . . .
H32A H 0.2286 0.5181 0.9542 0.063 Uiso 1 1 calc R . .
H32B H 0.3531 0.5153 0.9806 0.063 Uiso 1 1 calc R . .
C6A C 0.3631(18) 0.3913(16) 0.2735(12) 0.048(5) Uiso 1 1 d . . .
H6E H 0.4497 0.4432 0.3039 0.058 Uiso 1 1 calc R . .
C33B C -0.2694(17) -0.0061(15) -0.3032(12) 0.046(6) Uiso 1 1 d . . .
H33C H -0.2049 -0.0075 -0.3178 0.056 Uiso 1 1 calc R . .
H33D H -0.3395 -0.0246 -0.3555 0.056 Uiso 1 1 calc R . .
C31A C 0.2162(19) 0.3952(17) 0.8805(14) 0.064(7) Uiso 1 1 d . . .
H31A H 0.1533 0.3902 0.8281 0.077 Uiso 1 1 calc R . .
H31B H 0.1760 0.3461 0.9116 0.077 Uiso 1 1 calc R . .
C16A C 0.3928(18) 0.6734(15) 0.1713(13) 0.058(6) Uiso 1 1 d . . .
H16A H 0.3582 0.6575 0.1122 0.069 Uiso 1 1 calc R . .
C38A C 0.191(2) 0.796(2) 0.5328(15) 0.084(8) Uiso 1 1 d . . .
H38A H 0.1096 0.7894 0.5114 0.101 Uiso 1 1 calc R . .
H38B H 0.1857 0.7303 0.5501 0.101 Uiso 1 1 calc R . .
C15B C -0.3788(19) -0.0223(15) 0.4216(12) 0.058(6) Uiso 1 1 d . . .
H15B H -0.4182 -0.0160 0.4560 0.070 Uiso 1 1 calc R . .
C10A C 0.1468(19) 0.2134(17) 0.0931(14) 0.060(6) Uiso 1 1 d . . .
H10E H 0.1233 0.1517 0.0522 0.073 Uiso 1 1 calc R . .
H10F H 0.1078 0.1893 0.1330 0.073 Uiso 1 1 calc R . .
C8B C -0.2773(14) 0.3306(12) 0.4996(10) 0.034(4) Uiso 1 1 d . . .
H8F H -0.2511 0.3339 0.5609 0.041 Uiso 1 1 calc R . .
C6B C -0.2560(17) 0.2775(15) 0.3775(12) 0.042(5) Uiso 1 1 d . . .
H6F H -0.3372 0.2566 0.3341 0.050 Uiso 1 1 calc R . .
C37B C -0.160(2) -0.2051(19) 0.0152(15) 0.079(8) Uiso 1 1 d . . .
H37C H -0.1408 -0.2622 0.0292 0.094 Uiso 1 1 calc R . .
H37D H -0.2460 -0.2315 0.0044 0.094 Uiso 1 1 calc R . .
C36A C 0.2388(18) 0.8567(17) 0.6765(12) 0.055(6) Uiso 1 1 d . . .
H36A H 0.1618 0.7912 0.6568 0.067 Uiso 1 1 calc R . .
H36B H 0.2272 0.9120 0.7005 0.067 Uiso 1 1 calc R . .
C9A C 0.2906(11) 0.2760(10) 0.1416(8) 0.059(6) Uiso 1 1 d . . .
H9F H 0.3308 0.2762 0.1026 0.070 Uiso 1 1 calc R . .
OW1 O -0.0392(11) 0.5626(10) -0.2492(8) 0.134(8) Uani 1 1 d RU . .
C28A C 0.2780(11) 0.1754(10) 0.6891(8) 0.062(6) Uiso 1 1 d R . .
H28A H 0.1894 0.1348 0.6662 0.075 Uiso 1 1 calc R . .
H28B H 0.3090 0.1254 0.6876 0.075 Uiso 1 1 calc R . .
C30B C -0.2116(17) 0.3253(16) -0.2280(12) 0.046(6) Uiso 1 1 d . . .
H30C H -0.2706 0.2656 -0.2143 0.056 Uiso 1 1 calc R . .
H30D H -0.2557 0.3423 -0.2785 0.056 Uiso 1 1 calc R . .
C39A C 0.1710(18) 0.7681(17) 0.3750(13) 0.056(6) Uiso 1 1 d . . .
H39A H 0.1298 0.8086 0.3508 0.068 Uiso 1 1 calc R . .
H39B H 0.1091 0.6994 0.3763 0.068 Uiso 1 1 calc R . .
C7B C -0.2694(17) 0.2423(14) 0.4557(11) 0.049(5) Uiso 1 1 d . . .
H7G H -0.1992 0.2351 0.4906 0.059 Uiso 1 1 calc R . .
H7H H -0.3430 0.1748 0.4422 0.059 Uiso 1 1 calc R . .
OW4 O 0.1590(15) 0.9551(13) 0.8820(10) 0.102(5) Uani 1 1 d U . .
C36B C -0.141(2) -0.1790(19) -0.0638(14) 0.068(7) Uiso 1 1 d . . .
H36C H -0.0614 -0.1174 -0.0488 0.081 Uiso 1 1 calc R . .
H36D H -0.1410 -0.2382 -0.0930 0.081 Uiso 1 1 calc R . .
N10B N -0.1253(17) -0.1234(17) 0.1589(11) 0.080(6) Uani 1 1 d . . .
H10G H -0.1619 -0.1935 0.1584 0.096 Uiso 1 1 calc R . .
H10H H -0.1836 -0.1032 0.1460 0.096 Uiso 1 1 calc R . .
C35A C 0.2955(19) 0.7796(17) 0.8089(13) 0.052(6) Uiso 1 1 d . . .
H35A H 0.2659 0.8153 0.8378 0.062 Uiso 1 1 calc R . .
H35B H 0.2289 0.7088 0.7798 0.062 Uiso 1 1 calc R . .
C37A C 0.274(2) 0.8867(18) 0.6039(14) 0.067(7) Uiso 1 1 d . . .
H37A H 0.3582 0.9020 0.6174 0.080 Uiso 1 1 calc R . .
H37B H 0.2668 0.9493 0.5901 0.080 Uiso 1 1 calc R . .
C38B C -0.083(2) -0.1104(19) 0.0936(15) 0.070(7) Uiso 1 1 d . . .
H38C H 0.0005 -0.0996 0.1161 0.084 Uiso 1 1 calc R . .
H38D H -0.0801 -0.0463 0.0747 0.084 Uiso 1 1 calc R . .
C7A C 0.3430(19) 0.2832(15) 0.2933(12) 0.066(6) Uiso 1 1 d . . .
H7E H 0.2712 0.2504 0.3072 0.079 Uiso 1 1 calc R . .
H7F H 0.4132 0.2910 0.3415 0.079 Uiso 1 1 calc R . .
O4B O -0.3927(11) 0.3231(11) 0.4657(6) 0.049(3) Uani 1 1 d . . .
H4B H -0.4201 0.3181 0.5029 0.074 Uiso 1 1 calc R . .
C34A C 0.3994(18) 0.7714(16) 0.8724(12) 0.047(6) Uiso 1 1 d . . .
H34A H 0.4404 0.7510 0.8429 0.057 Uiso 1 1 calc R . .
H34B H 0.4580 0.8407 0.9094 0.057 Uiso 1 1 calc R . .
O4A O 0.4535(15) 0.2418(14) 0.2215(11) 0.107(5) Uani 1 1 d U . .
H4A H 0.4999 0.3056 0.2409 0.160 Uiso 1 1 calc R . .
C8A C 0.326(2) 0.215(2) 0.2162(14) 0.093(8) Uiso 1 1 d . . .
H8E H 0.2683 0.1395 0.2057 0.111 Uiso 1 1 calc R . .
OW8 O -0.3470(15) 0.4446(13) 0.2688(10) 0.114(6) Uani 1 1 d U . .
OW10 O 0.911(3) 0.620(3) 0.388(2) 0.119(12) Uani 0.50 1 d PU . .
OW3 O 0.152(5) 0.957(5) 1.034(3) 0.22(2) Uani 0.50 1 d PU . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11A N4A C22A 123.0 . . ?
N4A C11A C12A 123.5 . . ?
N4A C11A C23A 115.2(10) . . ?
C12A C11A C23A 121.2(10) . . ?
C11A C12A C13A 118.7 . . ?
C12A C13A C14A 120.3 . . ?
C15A C14A C13A 126.3(11) . . ?
C15A C14A C22A 117.0(11) . . ?
C13A C14A C22A 116.7 . . ?
N4A C22A C21A 122.6(8) . . ?
N4A C22A C14A 117.4 . . ?
C21A C22A C14A 119.4(8) . . ?
C20A N3A C21A 117.9 . . ?
N3A C21A C17A 129.1 . . ?
N3A C21A C22A 115.5(8) . . ?
C17A C21A C22A 115.0(8) . . ?
C16A C17A C21A 122.9(12) . . ?
C16A C17A C18A 126.1(12) . . ?
C21A C17A C18A 110.8 . . ?
C19A C18A C17A 123.1 . . ?
C18A C19A C20A 122.5 . . ?
N3A C20A C39A 116.7(11) . . ?
N3A C20A C19A 115.9 . . ?
C39A C20A C19A 126.8(11) . . ?
C11B N4B C22B 121.3 . . ?
N4B C11B C12B 123.8 . . ?
N4B C11B C23B 118.4(10) . . ?
C12B C11B C23B 117.8(10) . . ?
C13B C12B C11B 115.2 . . ?
C12B C13B C14B 122.5 . . ?
C13B C14B C15B 126.5(12) . . ?
C13B C14B C22B 119.0 . . ?
C15B C14B C22B 113.6(12) . . ?
C21B C22B N4B 122.9(10) . . ?
C21B C22B C14B 119.8(10) . . ?
N4B C22B C14B 116.6 . . ?
C20B N3B C21B 124.7 . . ?
C22B C21B N3B 119.6(9) . . ?
C22B C21B C17B 128.8(9) . . ?
N3B C21B C17B 111.2 . . ?
C21B C17B C18B 131.9 . . ?
C21B C17B C16B 111.5(10) . . ?
C18B C17B C16B 116.5(10) . . ?
C19B C18B C17B 108.7 . . ?
C18B C19B C20B 123.4 . . ?
N3B C20B C19B 119.6 . . ?
N3B C20B C39B 122.5(11) . . ?
C19B C20B C39B 117.8(11) . . ?
C1A N1A C5A 123.9 . . ?
C1A N1A C6A 125.4(10) . . ?
C5A N1A C6A 110.7(10) . . ?
N1A C1A C2A 118.7 . . ?
C4A C2A C1A 122.0 . . ?
C4A C2A C3A 116.8(10) . . ?
C1A C2A C3A 121.1(10) . . ?
O1A C4A C2A 129.4(10) . . ?
O1A C4A N2A 111.2(10) . . ?
C2A C4A N2A 118.4 . . ?
C5A N2A C4A 121.7 . . ?
O2A C5A N1A 123.4(10) . . ?
O2A C5A N2A 122.2(10) . . ?
N1A C5A N2A 114.4 . . ?
C5B N1B C1B 127.8 . . ?
C5B N1B C6B 117.4(10) . . ?
C1B N1B C6B 114.4(10) . . ?
C2B C1B N1B 118.1 . . ?
C1B C2B C3B 123.5(11) . . ?
C1B C2B C4B 118.0 . . ?
C3B C2B C4B 118.0(11) . . ?
O1B C4B N2B 129.5(10) . . ?
O1B C4B C2B 118.1(10) . . ?
N2B C4B C2B 111.3 . . ?
C4B N2B C5B 130.2 . . ?
O2B C5B N1B 128.7(9) . . ?
O2B C5B N2B 117.6(10) . . ?
N1B C5B N2B 112.9 . . ?
O9B P2B O10B 116.7(9) . . ?
O9B P2B O11B 107.4(8) . . ?
O10B P2B O11B 114.6(9) . . ?
O9B P2B O8B 104.5(8) . . ?
O10B P2B O8B 111.0(8) . . ?
O11B P2B O8B 101.0(8) . . ?
O13B P3B O14B 112.4(7) . . ?
O13B P3B O12B 116.8(7) . . ?
O14B P3B O12B 112.5(7) . . ?
O13B P3B O11B 103.7(8) . . ?
O14B P3B O11B 103.9(7) . . ?
O12B P3B O11B 106.1(7) . . ?
O14A P3A O12A 113.9(8) . . ?
O14A P3A O13A 115.6(8) . . ?
O12A P3A O13A 112.5(8) . . ?
O14A P3A O11A 107.3(8) . . ?
O12A P3A O11A 103.2(7) . . ?
O13A P3A O11A 102.7(7) . . ?
O9A P2A O10A 113.6(9) . . ?
O9A P2A O8A 107.7(8) . . ?
O10A P2A O8A 107.1(7) . . ?
O9A P2A O11A 111.3(8) . . ?
O10A P2A O11A 113.8(7) . . ?
O8A P2A O11A 102.5(8) . . ?
O7A P1A O6A 117.7(9) . . ?
O7A P1A O8A 112.3(9) . . ?
O6A P1A O8A 107.9(8) . . ?
O7A P1A O5A 106.1(10) . . ?
O6A P1A O5A 109.5(8) . . ?
O8A P1A O5A 102.1(8) . . ?
O6B P1B O7B 118.9(8) . . ?
O6B P1B O5B 106.9(8) . . ?
O7B P1B O5B 110.9(7) . . ?
O6B P1B O8B 110.0(8) . . ?
O7B P1B O8B 108.1(7) . . ?
O5B P1B O8B 100.5(7) . . ?
P2A O11A P3A 132.5(9) . . ?
C26A N6A C27A 113.0(13) . . ?
C10A O5A P1A 122.5(16) . . ?
C36B N9B C35B 116.5(15) . . ?
C32A N8A C33A 114.8(15) . . ?
P2B O8B P1B 133.0(9) . . ?
C23A N5A C24A 118.2(14) . . ?
O3B C9B C10B 108.8(12) . . ?
O3B C9B C8B 103.7(11) . . ?
C10B C9B C8B 115.4(14) . . ?
C10B O5B P1B 126.8(11) . . ?
C30A N7A C29A 109.2(14) . . ?
C34B C35B N9B 109.9(15) . . ?
C35A N9A C36A 116.2(14) . . ?
C24B N5B C23B 113.5(14) . . ?
C6B O3B C9B 113.0(12) . . ?
P1A O8A P2A 132.8(9) . . ?
C26B N6B C27B 117.3(15) . . ?
C29B C28B C27B 117.0(15) . . ?
N5B C23B C11B 114.5(14) . . ?
C39A N10A C38A 116.4(17) . . ?
N6A C26A C25A 107.4(14) . . ?
C9A O3A C6A 111.6(13) . . ?
P2B O11B P3B 133.0(9) . . ?
C32B N8B C33B 115.5(14) . . ?
N6B C26B C25B 115.8(15) . . ?
N7A C30A C31A 112.2(16) . . ?
C29B N7B C30B 112.8(14) . . ?
C24B C25B C26B 118.8(15) . . ?
N10B C39B C20B 111.1(16) . . ?
N5A C23A C11A 110.8(14) . . ?
O5B C10B C9B 115.5(15) . . ?
N7B C29B C28B 117.3(15) . . ?
C25B C24B N5B 106.2(15) . . ?
C26A C25A C24A 117.2(15) . . ?
C34A C33A N8A 113.5(18) . . ?
C28A C29A N7A 108.5(15) . . ?
N6B C27B C28B 112.3(16) . . ?
C32B C31B C30B 113.4(16) . . ?
N5A C24A C25A 114.5(14) . . ?
C35B C34B C33B 111.8(16) . . ?
C28A C27A N6A 116.3(13) . . ?
C16A C15A C14A 124.1(18) . . ?
C15B C16B C17B 118.6(17) . . ?
N8B C32B C31B 113.3(16) . . ?
N8A C32A C31A 111.6(16) . . ?
O3A C6A N1A 106.8(14) . . ?
O3A C6A C7A 107.4(15) . . ?
N1A C6A C7A 115.9(15) . . ?
N8B C33B C34B 109.8(15) . . ?
C32A C31A C30A 113.2(17) . . ?
C15A C16A C17A 121.1(18) . . ?
C37A C38A N10A 105.4(18) . . ?
C16B C15B C14B 127.1(19) . . ?
O5A C10A C9A 107.6(16) . . ?
O4B C8B C7B 112.8(13) . . ?
O4B C8B C9B 108.2(13) . . ?
C7B C8B C9B 102.7(13) . . ?
O3B C6B C7B 103.8(15) . . ?
O3B C6B N1B 108.7(13) . . ?
C7B C6B N1B 116.7(15) . . ?
C36B C37B C38B 115(2) . . ?
C37A C36A N9A 111.2(17) . . ?
O3A C9A C10A 112.7(12) . . ?
O3A C9A C8A 106.0(12) . . ?
C10A C9A C8A 107.0(14) . . ?
C29A C28A C27A 116.7(14) . . ?
C31B C30B N7B 109.5(15) . . ?
N10A C39A C20A 115.8(16) . . ?
C6B C7B C8B 103.2(15) . . ?
N9B C36B C37B 113.9(18) . . ?
C38B N10B C39B 119.2(18) . . ?
C34A C35A N9A 110.7(16) . . ?
C36A C37A C38A 106.5(19) . . ?
N10B C38B C37B 115.0(19) . . ?
C6A C7A C8A 107.8(18) . . ?
C33A C34A C35A 112.7(18) . . ?
O4A C8A C7A 106.5(18) . . ?
O4A C8A C9A 99.0(16) . . ?
C7A C8A C9A 102.8(18) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N4A C11A 1.3399 . ?
N4A C22A 1.4463 . ?
C11A C12A 1.3720 . ?
C11A C23A 1.477(19) . ?
C12A C13A 1.4673 . ?
C13A C14A 1.4753 . ?
C14A C15A 1.364(18) . ?
C14A C22A 1.4910 . ?
C22A C21A 1.467(12) . ?
N3A C20A 1.3586 . ?
N3A C21A 1.3896 . ?
C21A C17A 1.3999 . ?
C17A C16A 1.390(19) . ?
C17A C18A 1.4107 . ?
C18A C19A 1.3465 . ?
C19A C20A 1.4681 . ?
C20A C39A 1.41(2) . ?
N4B C11B 1.2723 . ?
N4B C22B 1.3228 . ?
C11B C12B 1.5188 . ?
C11B C23B 1.55(2) . ?
C12B C13B 1.2692 . ?
C13B C14B 1.3731 . ?
C14B C15B 1.44(2) . ?
C14B C22B 1.4991 . ?
C22B C21B 1.297(12) . ?
N3B C20B 1.3210 . ?
N3B C21B 1.3677 . ?
C21B C17B 1.4014 . ?
C17B C18B 1.4601 . ?
C17B C16B 1.59(2) . ?
C18B C19B 1.3453 . ?
C19B C20B 1.4780 . ?
C20B C39B 1.51(2) . ?
N1A C1A 1.3423 . ?
N1A C5A 1.3960 . ?
N1A C6A 1.47(2) . ?
C1A C2A 1.3936 . ?
C2A C4A 1.3185 . ?
C2A C3A 1.530(19) . ?
C4A O1A 1.307(14) . ?
C4A N2A 1.4175 . ?
N2A C5A 1.4147 . ?
C5A O2A 1.235(13) . ?
N1B C5B 1.2907 . ?
N1B C1B 1.4165 . ?
N1B C6B 1.491(19) . ?
C1B C2B 1.3815 . ?
C2B C3B 1.51(2) . ?
C2B C4B 1.5664 . ?
C4B O1B 1.226(12) . ?
C4B N2B 1.3420 . ?
N2B C5B 1.4056 . ?
C5B O2B 1.262(14) . ?
P2B O9B 1.468(12) . ?
P2B O10B 1.509(15) . ?
P2B O11B 1.515(14) . ?
P2B O8B 1.577(14) . ?
P3B O13B 1.507(14) . ?
P3B O14B 1.531(12) . ?
P3B O12B 1.518(12) . ?
P3B O11B 1.703(13) . ?
P3A O14A 1.479(13) . ?
P3A O12A 1.493(12) . ?
P3A O13A 1.518(13) . ?
P3A O11A 1.631(13) . ?
P2A O9A 1.451(14) . ?
P2A O10A 1.504(13) . ?
P2A O8A 1.617(14) . ?
P2A O11A 1.612(14) . ?
P1A O7A 1.487(16) . ?
P1A O6A 1.505(12) . ?
P1A O8A 1.556(14) . ?
P1A O5A 1.574(15) . ?
P1B O6B 1.431(15) . ?
P1B O7B 1.475(13) . ?
P1B O5B 1.579(12) . ?
P1B O8B 1.605(14) . ?
N6A C26A 1.47(2) . ?
N6A C27A 1.50(2) . ?
O5A C10A 1.34(2) . ?
N9B C36B 1.44(2) . ?
N9B C35B 1.48(2) . ?
N8A C32A 1.45(2) . ?
N8A C33A 1.49(2) . ?
N5A C23A 1.42(2) . ?
N5A C24A 1.53(2) . ?
C9B O3B 1.430(16) . ?
C9B C10B 1.45(2) . ?
C9B C8B 1.49(2) . ?
O5B C10B 1.47(2) . ?
N7A C30A 1.46(2) . ?
N7A C29A 1.57(2) . ?
C35B C34B 1.48(3) . ?
N9A C35A 1.52(2) . ?
N9A C36A 1.51(2) . ?
N5B C24B 1.49(2) . ?
N5B C23B 1.52(2) . ?
O3B C6B 1.40(2) . ?
N6B C26B 1.44(2) . ?
N6B C27B 1.50(2) . ?
C28B C29B 1.47(2) . ?
C28B C27B 1.53(2) . ?
N10A C39A 1.39(2) . ?
N10A C38A 1.69(3) . ?
C26A C25A 1.47(2) . ?
O3A C9A 1.420(16) . ?
O3A C6A 1.45(2) . ?
N8B C32B 1.45(2) . ?
N8B C33B 1.49(2) . ?
C26B C25B 1.54(2) . ?
C30A C31A 1.53(2) . ?
N7B C29B 1.48(2) . ?
N7B C30B 1.56(2) . ?
C25B C24B 1.49(2) . ?
C39B N10B 1.43(2) . ?
C25A C24A 1.54(2) . ?
C33A C34A 1.42(3) . ?
C29A C28A 1.50(2) . ?
C31B C32B 1.47(2) . ?
C31B C30B 1.54(2) . ?
C34B C33B 1.61(3) . ?
C27A C28A 1.49(2) . ?
C15A C16A 1.31(2) . ?
C16B C15B 1.29(2) . ?
C32A C31A 1.50(3) . ?
C6A C7A 1.52(3) . ?
C38A C37A 1.46(3) . ?
C10A C9A 1.58(2) . ?
C8B O4B 1.387(17) . ?
C8B C7B 1.51(2) . ?
C6B C7B 1.48(2) . ?
C37B C36B 1.48(3) . ?
C37B C38B 1.56(3) . ?
C36A C37A 1.48(3) . ?
C9A C8A 1.62(3) . ?
N10B C38B 1.39(2) . ?
C35A C34A 1.49(3) . ?
C7A C8A 1.50(3) . ?
O4A C8A 1.53(3) . ?
