#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319909.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_4319909
loop_
_publ_author_name
'Hitoshi Miyasaka'
'Ho-Chol Chang'
'Katsunori Mochizuki'
'Susumu Kitagawa'
_publ_section_title
;
 Syntheses, Structures, and Physicochemical Properties of Diruthenium
 Compounds of Tetrachlorocatecholate with Metal-Metal Bonded
 Ru3+(μ-OR)2Ru3+ and Ru3.5+(μ-OR)2Ru3.5+ Cores (R = CH3 and C2H5)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3544
_journal_page_last               3554
_journal_paper_doi               10.1021/ic0010252
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C46 H32 Cl8 N4 O6 P Ru'
_chemical_formula_weight         1152.45
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.7506(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.529(1)
_cell_length_b                   12.0061(9)
_cell_length_c                   30.1766(5)
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_volume                     4815.6(5)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measurement_device_type  'Quantum CCD/Rigaku AFC7'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            60373
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.822
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     598
_refine_ls_number_reflns         8458
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.0014
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_ref         0.0555
_reflns_number_gt                8458
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic0010252_5.cif
_cod_data_source_block           Comp8
_cod_original_cell_volume        4815.5(5)
_cod_original_formula_sum        'C46 H32 Cl8 N4 O6 P Ru '
_cod_database_code               4319909
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru(1) Ru 0.5000 0.5000 1.5000 0.0170(1) Uani 1.00 d S . .
Ru(2) Ru 0.0000 0.0000 1.5000 0.0196(1) Uani 1.00 d S . .
Cl(1) Cl 0.84538(8) 0.58711(10) 1.47256(4) 0.0335(3) Uani 1.00 d . . .
Cl(2) Cl 0.8454(1) 0.6135(1) 1.36912(5) 0.0458(4) Uani 1.00 d . . .
Cl(3) Cl 0.6489(1) 0.5587(1) 1.29941(4) 0.0535(4) Uani 1.00 d . . .
Cl(4) Cl 0.44898(9) 0.50595(10) 1.33325(4) 0.0348(3) Uani 1.00 d . . .
Cl(5) Cl -0.03682(9) 0.35803(9) 1.41718(4) 0.0329(3) Uani 1.00 d . . .
Cl(6) Cl -0.03525(9) 0.3226(1) 1.31386(4) 0.0381(3) Uani 1.00 d . . .
Cl(7) Cl 0.00007(9) 0.0827(1) 1.27820(4) 0.0369(3) Uani 1.00 d . . .
Cl(8) Cl 0.05561(10) -0.1133(1) 1.34821(4) 0.0359(3) Uani 1.00 d . . .
P(1) P 0.38225(8) 0.16625(9) 1.32669(3) 0.0195(2) Uani 1.00 d . . .
O(1) O 0.6443(2) 0.5223(2) 1.49232(9) 0.0222(7) Uani 1.00 d . . .
O(2) O 0.4809(2) 0.4727(2) 1.43283(9) 0.0235(7) Uani 1.00 d . . .
O(3) O 0.0000(2) 0.1505(2) 1.47063(9) 0.0248(7) Uani 1.00 d . . .
O(4) O 0.0448(2) -0.0478(2) 1.44212(9) 0.0233(7) Uani 1.00 d . . .
O(5) O 0.1494(3) -0.2491(3) 1.4414(1) 0.051(1) Uani 1.00 d . . .
O(6) O 0.2039(4) -0.3611(5) 1.3700(2) 0.075(2) Uani 1.00 d . . .
N(1) N 0.4679(2) 0.6641(3) 1.4838(1) 0.0191(8) Uani 1.00 d . . .
N(2) N 0.4270(3) 0.8867(3) 1.4606(1) 0.036(1) Uani 1.00 d . . .
N(3) N -0.1455(3) -0.0252(3) 1.4654(1) 0.0232(8) Uani 1.00 d . . .
N(4) N -0.3380(3) -0.0566(4) 1.4149(2) 0.043(1) Uani 1.00 d . . .
C(1) C 0.6488(3) 0.5365(3) 1.4490(1) 0.0218(10) Uani 1.00 d . . .
C(2) C 0.7359(3) 0.5657(3) 1.4336(2) 0.027(1) Uani 1.00 d . . .
C(3) C 0.7353(4) 0.5750(4) 1.3872(2) 0.032(1) Uani 1.00 d . . .
C(4) C 0.6480(4) 0.5577(4) 1.3566(1) 0.032(1) Uani 1.00 d . . .
C(5) C 0.5596(4) 0.5290(4) 1.3716(1) 0.028(1) Uani 1.00 d . . .
C(6) C 0.5587(3) 0.5138(3) 1.4172(1) 0.0222(10) Uani 1.00 d . . .
C(7) C 0.5229(3) 0.7465(4) 1.5061(2) 0.028(1) Uani 1.00 d . . .
C(8) C 0.5016(4) 0.8560(4) 1.4938(2) 0.035(1) Uani 1.00 d . . .
C(9) C 0.3729(4) 0.8037(4) 1.4394(2) 0.035(1) Uani 1.00 d . . .
C(10) C 0.3923(4) 0.6922(4) 1.4499(1) 0.029(1) Uani 1.00 d . . .
C(11) C -0.0010(3) 0.1388(4) 1.4268(1) 0.0229(10) Uani 1.00 d . . .
C(12) C -0.0162(3) 0.2279(4) 1.3965(1) 0.0238(10) Uani 1.00 d . . .
C(13) C -0.0136(3) 0.2112(4) 1.3509(1) 0.026(1) Uani 1.00 d . . .
C(14) C 0.0045(3) 0.1058(4) 1.3355(1) 0.028(1) Uani 1.00 d . . .
C(15) C 0.0241(3) 0.0169(4) 1.3655(1) 0.026(1) Uani 1.00 d . . .
C(16) C 0.0216(3) 0.0317(3) 1.4112(1) 0.0229(10) Uani 1.00 d . . .
C(17) C -0.2182(3) 0.0502(4) 1.4659(2) 0.030(1) Uani 1.00 d . . .
C(18) C -0.3139(4) 0.0321(4) 1.4409(2) 0.039(1) Uani 1.00 d . . .
C(19) C -0.2647(4) -0.1312(5) 1.4153(2) 0.043(1) Uani 1.00 d . . .
C(20) C -0.1695(4) -0.1169(4) 1.4402(2) 0.032(1) Uani 1.00 d . . .
C(21) C 0.3241(3) 0.1944(3) 1.3740(1) 0.0208(9) Uani 1.00 d . . .
C(22) C 0.3014(3) 0.1057(4) 1.4007(1) 0.027(1) Uani 1.00 d . . .
C(23) C 0.2506(3) 0.1264(4) 1.4353(1) 0.031(1) Uani 1.00 d . . .
C(24) C 0.2230(3) 0.2323(4) 1.4447(1) 0.031(1) Uani 1.00 d . . .
C(25) C 0.2471(3) 0.3216(4) 1.4193(2) 0.030(1) Uani 1.00 d . . .
C(26) C 0.2970(3) 0.3034(4) 1.3837(1) 0.026(1) Uani 1.00 d . . .
C(27) C 0.5146(3) 0.1952(3) 1.3375(1) 0.024(1) Uani 1.00 d . . .
C(28) C 0.5579(3) 0.2575(3) 1.3753(1) 0.026(1) Uani 1.00 d . . .
C(29) C 0.6607(4) 0.2809(4) 1.3816(2) 0.035(1) Uani 1.00 d . . .
C(30) C 0.7179(3) 0.2433(4) 1.3513(2) 0.041(1) Uani 1.00 d . . .
C(31) C 0.6741(4) 0.1814(5) 1.3143(2) 0.040(1) Uani 1.00 d . . .
C(32) C 0.5731(3) 0.1559(4) 1.3068(2) 0.033(1) Uani 1.00 d . . .
C(33) C 0.3205(3) 0.2522(3) 1.2812(1) 0.0229(10) Uani 1.00 d . . .
C(34) C 0.3739(3) 0.3069(4) 1.2521(1) 0.028(1) Uani 1.00 d . . .
C(35) C 0.3221(4) 0.3695(4) 1.2169(2) 0.036(1) Uani 1.00 d . . .
C(36) C 0.2186(4) 0.3778(4) 1.2098(2) 0.038(1) Uani 1.00 d . . .
C(37) C 0.1651(4) 0.3252(4) 1.2385(2) 0.035(1) Uani 1.00 d . . .
C(38) C 0.2156(3) 0.2630(4) 1.2743(2) 0.029(1) Uani 1.00 d . . .
C(39) C 0.3665(3) 0.0201(3) 1.3144(1) 0.0217(10) Uani 1.00 d . . .
C(40) C 0.2762(3) -0.0201(4) 1.2895(1) 0.027(1) Uani 1.00 d . . .
C(41) C 0.2623(4) -0.1348(4) 1.2847(2) 0.036(1) Uani 1.00 d . . .
C(42) C 0.3359(4) -0.2082(4) 1.3044(2) 0.038(1) Uani 1.00 d . . .
C(43) C 0.4248(4) -0.1684(4) 1.3291(2) 0.041(1) Uani 1.00 d . . .
C(44) C 0.4406(3) -0.0547(4) 1.3347(1) 0.028(1) Uani 1.00 d . . .
C(45) C 0.1172(6) -0.3344(6) 1.4683(3) 0.065(2) Uani 1.00 d . . .
C(46) C 0.1278(6) -0.4207(7) 1.3425(3) 0.081(3) Uani 1.00 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Ru Ru -1.259 0.836
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cl Cl 0.148 0.159
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O(1) Ru(1) O(1) 180.0 . 1_555 3_668 yes
O(1) Ru(1) O(2) 81.47(10) . 1_555 1_555 yes
O(1) Ru(1) O(2) 98.53(10) . 1_555 3_668 yes
O(1) Ru(1) N(1) 90.6(1) . 1_555 1_555 yes
O(1) Ru(1) N(1) 89.4(1) . 1_555 3_668 yes
O(1) Ru(1) O(2) 98.53(10) . 3_668 1_555 yes
O(1) Ru(1) O(2) 81.47(10) . 3_668 3_668 yes
O(1) Ru(1) N(1) 89.4(1) . 3_668 1_555 yes
O(1) Ru(1) N(1) 90.6(1) . 3_668 3_668 yes
O(2) Ru(1) O(2) 180.0 . 1_555 3_668 yes
O(2) Ru(1) N(1) 86.2(1) . 1_555 1_555 yes
O(2) Ru(1) N(1) 93.8(1) . 1_555 3_668 yes
O(2) Ru(1) N(1) 93.8(1) . 3_668 1_555 yes
O(2) Ru(1) N(1) 86.2(1) . 3_668 3_668 yes
N(1) Ru(1) N(1) 180.0 . 1_555 3_668 yes
O(3) Ru(2) O(3) 180.0 . 1_555 3_558 yes
O(3) Ru(2) O(4) 81.4(1) . 1_555 1_555 yes
O(3) Ru(2) O(4) 98.6(1) . 1_555 3_558 yes
O(3) Ru(2) N(3) 89.3(1) . 1_555 1_555 yes
O(3) Ru(2) N(3) 90.7(1) . 1_555 3_558 yes
O(3) Ru(2) O(4) 98.6(1) . 3_558 1_555 yes
O(3) Ru(2) O(4) 81.4(1) . 3_558 3_558 yes
O(3) Ru(2) N(3) 90.7(1) . 3_558 1_555 yes
O(3) Ru(2) N(3) 89.3(1) . 3_558 3_558 yes
O(4) Ru(2) O(4) 180.0 . 1_555 3_558 yes
O(4) Ru(2) N(3) 86.2(1) . 1_555 1_555 yes
O(4) Ru(2) N(3) 93.8(1) . 1_555 3_558 yes
O(4) Ru(2) N(3) 93.8(1) . 3_558 1_555 yes
O(4) Ru(2) N(3) 86.2(1) . 3_558 3_558 yes
N(3) Ru(2) N(3) 180.0 . 1_555 3_558 yes
C(21) P(1) C(27) 113.0(2) . 1_555 1_555 yes
C(21) P(1) C(33) 107.0(2) . 1_555 1_555 yes
C(21) P(1) C(39) 107.4(2) . 1_555 1_555 yes
C(27) P(1) C(33) 109.6(2) . 1_555 1_555 yes
C(27) P(1) C(39) 107.5(2) . 1_555 1_555 yes
C(33) P(1) C(39) 112.3(2) . 1_555 1_555 yes
Ru(1) O(1) C(1) 110.5(2) . 1_555 1_555 yes
Ru(1) O(2) C(6) 109.9(2) . 1_555 1_555 yes
Ru(2) O(3) C(11) 110.1(2) . 1_555 1_555 yes
Ru(2) O(4) C(16) 109.3(2) . 1_555 1_555 yes
Ru(1) N(1) C(7) 121.2(2) . 1_555 1_555 yes
Ru(1) N(1) C(10) 121.4(2) . 1_555 1_555 yes
C(7) N(1) C(10) 117.5(3) . 1_555 1_555 yes
C(8) N(2) C(9) 115.3(3) . 1_555 1_555 yes
Ru(2) N(3) C(17) 122.0(3) . 1_555 1_555 yes
Ru(2) N(3) C(20) 121.1(3) . 1_555 1_555 yes
C(17) N(3) C(20) 116.9(3) . 1_555 1_555 yes
C(18) N(4) C(19) 115.3(4) . 1_555 1_555 yes
O(1) C(1) C(2) 123.9(3) . 1_555 1_555 yes
O(1) C(1) C(6) 116.6(3) . 1_555 1_555 yes
C(2) C(1) C(6) 119.4(3) . 1_555 1_555 yes
Cl(1) C(2) C(1) 118.8(3) . 1_555 1_555 yes
Cl(1) C(2) C(3) 120.2(3) . 1_555 1_555 yes
C(1) C(2) C(3) 120.9(4) . 1_555 1_555 yes
Cl(2) C(3) C(2) 119.8(3) . 1_555 1_555 yes
Cl(2) C(3) C(4) 120.6(3) . 1_555 1_555 yes
C(2) C(3) C(4) 119.6(4) . 1_555 1_555 yes
Cl(3) C(4) C(3) 120.0(3) . 1_555 1_555 yes
Cl(3) C(4) C(5) 119.5(3) . 1_555 1_555 yes
C(3) C(4) C(5) 120.2(3) . 1_555 1_555 yes
Cl(4) C(5) C(4) 120.7(3) . 1_555 1_555 yes
Cl(4) C(5) C(6) 117.7(3) . 1_555 1_555 yes
C(4) C(5) C(6) 121.5(4) . 1_555 1_555 yes
O(2) C(6) C(1) 117.5(3) . 1_555 1_555 yes
O(2) C(6) C(5) 124.2(3) . 1_555 1_555 yes
C(1) C(6) C(5) 118.2(3) . 1_555 1_555 yes
N(1) C(7) C(8) 120.4(3) . 1_555 1_555 yes
N(2) C(8) C(7) 123.3(4) . 1_555 1_555 yes
N(2) C(9) C(10) 123.0(4) . 1_555 1_555 yes
N(1) C(10) C(9) 120.5(3) . 1_555 1_555 yes
O(3) C(11) C(12) 122.9(3) . 1_555 1_555 yes
O(3) C(11) C(16) 117.4(3) . 1_555 1_555 yes
C(12) C(11) C(16) 119.5(3) . 1_555 1_555 yes
Cl(5) C(12) C(11) 118.2(3) . 1_555 1_555 yes
Cl(5) C(12) C(13) 121.1(3) . 1_555 1_555 yes
C(11) C(12) C(13) 120.7(4) . 1_555 1_555 yes
Cl(6) C(13) C(12) 119.8(3) . 1_555 1_555 yes
Cl(6) C(13) C(14) 120.7(3) . 1_555 1_555 yes
C(12) C(13) C(14) 119.5(3) . 1_555 1_555 yes
Cl(7) C(14) C(13) 120.0(3) . 1_555 1_555 yes
Cl(7) C(14) C(15) 119.4(3) . 1_555 1_555 yes
C(13) C(14) C(15) 120.6(3) . 1_555 1_555 yes
Cl(8) C(15) C(14) 121.7(3) . 1_555 1_555 yes
Cl(8) C(15) C(16) 117.7(3) . 1_555 1_555 yes
C(14) C(15) C(16) 120.6(4) . 1_555 1_555 yes
O(4) C(16) C(11) 117.3(3) . 1_555 1_555 yes
O(4) C(16) C(15) 123.6(3) . 1_555 1_555 yes
C(11) C(16) C(15) 119.0(3) . 1_555 1_555 yes
N(3) C(17) C(18) 120.3(4) . 1_555 1_555 yes
N(4) C(18) C(17) 123.2(4) . 1_555 1_555 yes
N(4) C(19) C(20) 122.8(4) . 1_555 1_555 yes
N(3) C(20) C(19) 121.4(4) . 1_555 1_555 yes
P(1) C(21) C(22) 119.3(3) . 1_555 1_555 yes
P(1) C(21) C(26) 121.1(3) . 1_555 1_555 yes
C(22) C(21) C(26) 119.5(3) . 1_555 1_555 yes
C(21) C(22) C(23) 119.3(4) . 1_555 1_555 yes
C(22) C(23) C(24) 121.2(4) . 1_555 1_555 yes
C(23) C(24) C(25) 120.1(3) . 1_555 1_555 yes
C(24) C(25) C(26) 120.4(4) . 1_555 1_555 yes
C(21) C(26) C(25) 119.5(4) . 1_555 1_555 yes
P(1) C(27) C(28) 120.5(3) . 1_555 1_555 yes
P(1) C(27) C(32) 118.8(3) . 1_555 1_555 yes
C(28) C(27) C(32) 120.7(4) . 1_555 1_555 yes
C(27) C(28) C(29) 118.8(4) . 1_555 1_555 yes
C(28) C(29) C(30) 120.6(4) . 1_555 1_555 yes
C(29) C(30) C(31) 120.3(4) . 1_555 1_555 yes
C(30) C(31) C(32) 120.5(4) . 1_555 1_555 yes
C(27) C(32) C(31) 119.1(4) . 1_555 1_555 yes
P(1) C(33) C(34) 121.6(3) . 1_555 1_555 yes
P(1) C(33) C(38) 118.5(3) . 1_555 1_555 yes
C(34) C(33) C(38) 119.9(3) . 1_555 1_555 yes
C(33) C(34) C(35) 118.9(4) . 1_555 1_555 yes
C(34) C(35) C(36) 121.1(4) . 1_555 1_555 yes
C(35) C(36) C(37) 120.4(4) . 1_555 1_555 yes
C(36) C(37) C(38) 119.4(4) . 1_555 1_555 yes
C(33) C(38) C(37) 120.2(4) . 1_555 1_555 yes
P(1) C(39) C(40) 120.6(3) . 1_555 1_555 yes
P(1) C(39) C(44) 119.1(3) . 1_555 1_555 yes
C(40) C(39) C(44) 119.7(3) . 1_555 1_555 yes
C(39) C(40) C(41) 119.1(4) . 1_555 1_555 yes
C(40) C(41) C(42) 121.2(4) . 1_555 1_555 yes
C(41) C(42) C(43) 119.7(4) . 1_555 1_555 yes
C(42) C(43) C(44) 120.9(4) . 1_555 1_555 yes
C(39) C(44) C(43) 119.4(4) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru(1) O(1) 2.026(3) . . yes
Ru(1) O(1) 2.026(3) . 3_668 yes
Ru(1) O(2) 2.020(2) . . yes
Ru(1) O(2) 2.020(2) . 3_668 yes
Ru(1) N(1) 2.056(3) . . yes
Ru(1) N(1) 2.056(3) . 3_668 yes
Ru(2) O(3) 2.013(3) . . yes
Ru(2) O(3) 2.013(3) . 3_558 yes
Ru(2) O(4) 2.035(2) . . yes
Ru(2) O(4) 2.035(2) . 3_558 yes
Ru(2) N(3) 2.065(3) . . yes
Ru(2) N(3) 2.065(3) . 3_558 yes
Cl(1) C(2) 1.735(4) . . yes
Cl(2) C(3) 1.737(4) . . yes
Cl(3) C(4) 1.730(4) . . yes
Cl(4) C(5) 1.737(4) . . yes
Cl(5) C(12) 1.725(4) . . yes
Cl(6) C(13) 1.729(4) . . yes
Cl(7) C(14) 1.743(4) . . yes
Cl(8) C(15) 1.727(4) . . yes
P(1) C(21) 1.785(4) . . yes
P(1) C(27) 1.792(4) . . yes
P(1) C(33) 1.797(4) . . yes
P(1) C(39) 1.794(4) . . yes
O(1) C(1) 1.329(4) . . yes
O(2) C(6) 1.323(4) . . yes
O(3) C(11) 1.327(4) . . yes
O(4) C(16) 1.328(4) . . yes
O(5) C(45) 1.420(6) . . yes
O(6) C(46) 1.395(7) . . yes
N(1) C(7) 1.339(5) . . yes
N(1) C(10) 1.341(5) . . yes
N(2) C(8) 1.336(5) . . yes
N(2) C(9) 1.328(5) . . yes
N(3) C(17) 1.340(5) . . yes
N(3) C(20) 1.344(5) . . yes
N(4) C(18) 1.336(6) . . yes
N(4) C(19) 1.334(6) . . yes
C(1) C(2) 1.388(5) . . yes
C(1) C(6) 1.432(5) . . yes
C(2) C(3) 1.402(5) . . yes
C(3) C(4) 1.383(6) . . yes
C(4) C(5) 1.387(6) . . yes
C(5) C(6) 1.393(5) . . yes
C(7) C(8) 1.378(6) . . yes
C(9) C(10) 1.386(6) . . yes
C(11) C(12) 1.393(5) . . yes
C(11) C(16) 1.422(5) . . yes
C(12) C(13) 1.403(5) . . yes
C(13) C(14) 1.388(6) . . yes
C(14) C(15) 1.392(6) . . yes
C(15) C(16) 1.399(5) . . yes
C(17) C(18) 1.387(6) . . yes
C(19) C(20) 1.371(6) . . yes
C(21) C(22) 1.408(5) . . yes
C(21) C(26) 1.407(5) . . yes
C(22) C(23) 1.382(6) . . yes
C(23) C(24) 1.373(6) . . yes
C(24) C(25) 1.385(6) . . yes
C(25) C(26) 1.388(5) . . yes
C(27) C(28) 1.396(5) . . yes
C(27) C(32) 1.407(5) . . yes
C(28) C(29) 1.395(6) . . yes
C(29) C(30) 1.379(6) . . yes
C(30) C(31) 1.392(7) . . yes
C(31) C(32) 1.378(6) . . yes
C(33) C(34) 1.395(5) . . yes
C(33) C(38) 1.397(5) . . yes
C(34) C(35) 1.387(6) . . yes
C(35) C(36) 1.371(6) . . yes
C(36) C(37) 1.385(6) . . yes
C(37) C(38) 1.386(5) . . yes
C(39) C(40) 1.392(5) . . yes
C(39) C(44) 1.406(5) . . yes
C(40) C(41) 1.395(6) . . yes
C(41) C(42) 1.373(6) . . yes
C(42) C(43) 1.376(7) . . yes
C(43) C(44) 1.388(6) . . yes
