#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:11:23 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179316 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/13/4321358.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_4321358
loop_
_publ_author_name
'Maya Shivakumar'
'Kausikisankar Pramanik'
'Indranil Bhattacharyya'
'Animesh Chakravorty'
_publ_section_title
;
 Chemistry of Metal-Bound Anion Radicals. A Family of Mono- and
 Bis(azopyridine) Chelates of Bivalent Ruthenium
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4332
_journal_page_last               4338
_journal_paper_doi               10.1021/ic000356b
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C47 H41 F6 N4 O2 P3 Ru'
_chemical_formula_weight         1001.82
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'Patterson heavy-atom method'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 103.47(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.433(2)
_cell_length_b                   38.914(17)
_cell_length_c                   13.084(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     4671(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       ω-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  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6625
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.68
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.682
_refine_diff_density_min         -0.933
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.163
_refine_ls_goodness_of_fit_obs   1.082
_refine_ls_matrix_type           full
_refine_ls_number_parameters     664
_refine_ls_number_reflns         5840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.785
_refine_ls_restrained_S_obs      1.082
_refine_ls_R_factor_all          0.1372
_refine_ls_R_factor_obs          0.0828
_refine_ls_shift/esd_max         -0.847
_refine_ls_shift/esd_mean        0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0760P)²+75.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3961
_refine_ls_wR_factor_obs         0.2049
_reflns_number_observed          4249
_reflns_number_total             6084
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000356b_2.cif
_cod_data_source_block           674ru
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+75.5336P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+75.5336P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4670(2)
_cod_database_code               4321358
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ru Ru 1.30641(11) 0.12339(2) 1.26824(8) 0.0350(3) Uani 1 d . .
N1 N 1.2749(12) 0.1482(3) 1.4045(8) 0.042(3) Uani 1 d . .
N2 N 1.0245(12) 0.1408(3) 1.3217(9) 0.048(3) Uani 1 d . .
N3 N 1.0793(12) 0.1266(3) 1.2510(9) 0.055(3) Uani 1 d . .
N4 N 1.0135(13) 0.1104(3) 1.0763(10) 0.062(3) Uani 1 d . .
P1 P 1.3581(3) 0.07057(8) 1.3588(3) 0.0372(8) Uani 1 d . .
P2 P 1.3316(4) 0.17776(8) 1.1919(3) 0.0389(8) Uani 1 d . .
P3 P 1.3192(5) 0.35225(13) 1.1948(3) 0.0678(13) Uani 1 d . .
O1 O 1.3508(13) 0.0861(3) 1.0796(9) 0.069(3) Uani 1 d . .
F1 F 1.3794(22) 0.3191(4) 1.1530(11) 0.069(6) Uani 0.50 d P .
F2 F 1.3477(21) 0.3383(4) 1.3070(10) 0.165(7) Uani 1 d . .
F3 F 1.2845(24) 0.3648(5) 1.0804(10) 0.206(9) Uani 1 d . .
F4 F 1.2738(28) 0.3870(5) 1.2353(13) 0.111(9) Uani 0.50 d P .
F5 F 1.4682(21) 0.3648(8) 1.2182(18) 0.274(14) Uani 1 d . .
F6 F 1.1729(21) 0.3416(10) 1.1760(20) 0.343(20) Uani 1 d . .
O2 O 1.3770(31) -0.0085(7) 1.0276(22) 0.258(14) Uani 1 d . .
C1 C 1.3452(14) 0.0722(3) 1.4945(10) 0.037(3) Uani 1 d . .
C2 C 1.4642(16) 0.0722(4) 1.5815(12) 0.052(4) Uani 1 d . .
H2 H 1.5550(140) 0.0750(31) 1.5618(94) 0.045(36) Uiso 1 d . .
C3 C 1.4416(22) 0.0755(5) 1.6827(13) 0.079(5) Uani 1 d . .
H3A H 1.5209(22) 0.0749(5) 1.7403(13) 0.094 Uiso 1 calc R .
C4 C 1.3054(23) 0.0796(4) 1.6981(14) 0.069(5) Uani 1 d . .
H4 H 1.2916(167) 0.0807(39) 1.7825(130) 0.087(51) Uiso 1 d . .
C5 C 1.1886(23) 0.0803(4) 1.6145(15) 0.066(5) Uani 1 d . .
H5 H 1.1093(174) 0.0841(39) 1.6311(123) 0.073(53) Uiso 1 d . .
C6 C 1.2066(16) 0.0769(4) 1.5129(13) 0.051(4) Uani 1 d . .
H40 H 1.1192(141) 0.0759(32) 1.4473(102) 0.049(38) Uiso 1 d . .
C7 C 1.5432(14) 0.0556(3) 1.3638(10) 0.042(3) Uani 1 d . .
C8 C 1.5728(18) 0.0246(4) 1.3233(13) 0.055(4) Uani 1 d . .
H8 H 1.5139(117) 0.0063(29) 1.3062(82) 0.024(30) Uiso 1 d . .
C9 C 1.7162(18) 0.0151(4) 1.3273(15) 0.076(5) Uani 1 d . .
H9A H 1.7350(18) -0.0062(4) 1.3008(15) 0.091 Uiso 1 calc R .
C10 C 1.8285(18) 0.0362(5) 1.3689(15) 0.076(5) Uani 1 d . .
H10A H 1.9239(18) 0.0293(5) 1.3721(15) 0.091 Uiso 1 calc R .
C11 C 1.8006(16) 0.0680(4) 1.4066(13) 0.064(4) Uani 1 d . .
H11A H 1.8767(16) 0.0831(4) 1.4335(13) 0.076 Uiso 1 calc R .
C12 C 1.6586(15) 0.0773(4) 1.4039(12) 0.049(4) Uani 1 d . .
H12 H 1.6335(134) 0.0998(35) 1.4354(97) 0.050(37) Uiso 1 d . .
C13 C 1.2431(15) 0.0336(3) 1.3088(11) 0.045(3) Uani 1 d . .
C14 C 1.2466(15) 0.0043(4) 1.3675(12) 0.054(4) Uani 1 d . .
H14A H 1.3087(15) 0.0035(4) 1.4341(12) 0.065 Uiso 1 calc R .
C15 C 1.1620(17) -0.0242(4) 1.3321(15) 0.068(5) Uani 1 d . .
H15A H 1.1670(17) -0.0437(4) 1.3741(15) 0.082 Uiso 1 calc R .
C16 C 1.0705(20) -0.0232(4) 1.2338(15) 0.072(5) Uani 1 d . .
H16 H 0.9989(147) -0.0420(37) 1.2026(105) 0.060(41) Uiso 1 d . .
C17 C 1.0621(19) 0.0068(4) 1.1744(13) 0.071(5) Uani 1 d . .
H17 H 0.9936(125) 0.0088(29) 1.1094(95) 0.034(32) Uiso 1 d . .
C18 C 1.1486(16) 0.0342(4) 1.2111(11) 0.052(4) Uani 1 d . .
H18 H 1.1190(86) 0.0576(23) 1.1791(64) 0.000(21) Uiso 1 d . .
C19 C 1.1657(14) 0.2034(3) 1.1751(11) 0.046(3) Uani 1 d . .
C20 C 1.0610(17) 0.2061(5) 1.0839(14) 0.065(4) Uani 1 d . .
H20 H 1.0796(115) 0.1938(28) 1.0292(87) 0.025(31) Uiso 1 d . .
C21 C 0.9327(20) 0.2229(5) 1.0810(19) 0.096(7) Uani 1 d . .
H21A H 0.8629(20) 0.2243(5) 1.0179(19) 0.115 Uiso 1 calc R .
C22 C 0.9056(23) 0.2377(5) 1.1688(27) 0.105(9) Uani 1 d . .
H22 H 0.8236(110) 0.2494(24) 1.1755(68) 0.009(23) Uiso 1 d . .
C23 C 1.0075(26) 0.2354(5) 1.2616(21) 0.086(6) Uani 1 d . .
H23 H 1.0057(148) 0.2470(37) 1.3270(113) 0.056(43) Uiso 1 d . .
C24 C 1.1351(21) 0.2186(4) 1.2636(16) 0.065(5) Uani 1 d . .
H24 H 1.1909(121) 0.2182(29) 1.3192(88) 0.017(35) Uiso 1 d . .
C25 C 1.3777(14) 0.1757(3) 1.0644(10) 0.042(3) Uani 1 d . .
C26 C 1.5073(17) 0.1874(5) 1.0491(12) 0.070(5) Uani 1 d . .
H26A H 1.5714(17) 0.1989(5) 1.1031(12) 0.084 Uiso 1 calc R .
C27 C 1.5448(22) 0.1823(6) 0.9531(16) 0.092(6) Uani 1 d . .
H27A H 1.6345(22) 0.1897(6) 0.9434(16) 0.111 Uiso 1 calc R .
C28 C 1.4459(26) 0.1660(5) 0.8724(14) 0.082(6) Uani 1 d . .
H28 H 1.4772(126) 0.1661(30) 0.8088(104) 0.041(34) Uiso 1 d . .
C29 C 1.3186(23) 0.1549(4) 0.8847(13) 0.070(5) Uani 1 d . .
H29 H 1.2481(150) 0.1392(37) 0.8209(113) 0.065(42) Uiso 1 d . .
C31 C 1.4700(15) 0.2058(3) 1.2661(11) 0.047(3) Uani 1 d . .
C32 C 1.4641(18) 0.2413(4) 1.2551(12) 0.053(4) Uani 1 d . .
H32 H 1.3839(130) 0.2507(31) 1.2106(92) 0.034(34) Uiso 1 d . .
C33 C 1.5720(19) 0.2635(4) 1.3105(13) 0.061(4) Uani 1 d . .
H33 H 1.5692(145) 0.2853(38) 1.2882(104) 0.056(42) Uiso 1 d . .
C34 C 1.6880(19) 0.2497(4) 1.3805(15) 0.063(4) Uani 1 d . .
H34 H 1.7492(175) 0.2674(43) 1.4153(125) 0.083(54) Uiso 1 d . .
C35 C 1.6987(18) 0.2144(5) 1.3935(14) 0.067(5) Uani 1 d . .
H35 H 1.7670(102) 0.2061(22) 1.4384(72) 0.000(23) Uiso 1 d . .
C36 C 1.5947(18) 0.1936(5) 1.3382(14) 0.062(5) Uani 1 d . .
H36 H 1.5891(107) 0.1742(27) 1.3459(76) 0.007(29) Uiso 1 d . .
C37 C 1.1329(16) 0.1521(3) 1.4066(11) 0.047(4) Uani 1 d . .
C38 C 1.0889(21) 0.1663(4) 1.4918(13) 0.065(5) Uani 1 d . .
H38 H 0.9860(163) 0.1722(37) 1.4815(109) 0.063(45) Uiso 1 d . .
C39 C 1.1956(23) 0.1777(4) 1.5751(14) 0.069(5) Uani 1 d . .
H39 H 1.1663(135) 0.1868(33) 1.6334(105) 0.049(38) Uiso 1 d . .
C40 C 1.3385(24) 0.1751(5) 1.5741(13) 0.075(5) Uani 1 d . .
H39 H 1.4241(165) 0.1838(38) 1.6339(123) 0.073(48) Uiso 1 d . .
C41 C 1.3779(18) 0.1592(4) 1.4879(11) 0.058(4) Uani 1 d . .
H41A H 1.4760(18) 0.1563(4) 1.4884(11) 0.070 Uiso 1 calc R .
C42 C 0.9646(14) 0.1172(3) 1.1605(11) 0.047(3) Uani 1 d . .
C43 C 0.8212(18) 0.1147(6) 1.1641(15) 0.094(6) Uani 1 d . .
H43A H 0.7925(18) 0.1188(6) 1.2264(15) 0.112 Uiso 1 calc R .
C44 C 0.7199(23) 0.1060(7) 1.0733(19) 0.122(9) Uani 1 d . .
H44A H 0.6212(23) 0.1047(7) 1.0722(19) 0.147 Uiso 1 calc R .
C45 C 0.7695(24) 0.0994(7) 0.9856(18) 0.110(8) Uani 1 d . .
H45 H 0.6766(153) 0.0862(35) 0.9170(110) 0.064(41) Uiso 1 d . .
C46 C 0.9152(21) 0.1015(5) 0.9879(14) 0.088(6) Uani 1 d . .
H46A H 0.9469(21) 0.0966(5) 0.9273(14) 0.105 Uiso 1 calc R .
C47 C 1.3303(16) 0.1007(4) 1.1499(10) 0.050(4) Uani 1 d . .
C30 C 1.2812(16) 0.1588(4) 0.9797(11) 0.051(4) Uani 1 d . .
H80A H 1.3860(16) 0.0108(4) 0.9807(11) 0.076 Uiso 1 d R .
H80B H 1.4680(16) -0.0107(4) 1.0780(11) 0.076 Uiso 1 d R .
H30 H 1.1810 0.1489 0.9805 0.034 Uiso 1 d . .
H H 1.4894 0.1303 1.3010 0.050 Uiso 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ru Ru -1.2594 0.8363 '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
C47 Ru N1 178.3(5) . . y
C47 Ru N3 105.0(6) . . y
N1 Ru N3 73.9(4) . . y
C47 Ru P1 87.3(4) . . y
N1 Ru P1 91.5(3) . . y
N3 Ru P1 101.0(3) . . y
C47 Ru P2 91.7(4) . . y
N1 Ru P2 89.8(3) . . y
N3 Ru P2 95.8(3) . . y
P1 Ru P2 162.79(12) . . y
C41 N1 C37 118.4(12) . . ?
C41 N1 Ru 127.7(9) . . ?
C37 N1 Ru 113.8(9) . . ?
N3 N2 C37 111.5(10) . . ?
N2 N3 C42 110.3(11) . . ?
N2 N3 Ru 121.2(9) . . ?
C42 N3 Ru 128.3(9) . . ?
C42 N4 C46 117.6(14) . . ?
C1 P1 C7 105.0(6) . . ?
C1 P1 C13 102.0(6) . . ?
C7 P1 C13 104.2(6) . . ?
C1 P1 Ru 114.1(4) . . ?
C7 P1 Ru 112.2(4) . . ?
C13 P1 Ru 117.9(4) . . ?
C31 P2 C25 102.9(6) . . ?
C31 P2 C19 103.2(6) . . ?
C25 P2 C19 107.2(6) . . ?
C31 P2 Ru 116.3(5) . . ?
C25 P2 Ru 114.5(4) . . ?
C19 P2 Ru 111.7(4) . . ?
F6 P3 F5 176.6(19) . . ?
F6 P3 F2 90.5(13) . . ?
F5 P3 F2 88.4(12) . . ?
F6 P3 F3 86.9(14) . . ?
F5 P3 F3 94.3(13) . . ?
F2 P3 F3 177.0(12) . . ?
F6 P3 F4 88.7(18) . . ?
F5 P3 F4 88.0(16) . . ?
F2 P3 F4 88.9(9) . . ?
F3 P3 F4 92.5(10) . . ?
F6 P3 F1 96.8(18) . . ?
F5 P3 F1 86.4(14) . . ?
F2 P3 F1 92.7(8) . . ?
F3 P3 F1 86.2(8) . . ?
F4 P3 F1 174.2(14) . . ?
C6 C1 C2 117.8(13) . . ?
C6 C1 P1 117.0(10) . . ?
C2 C1 P1 124.9(10) . . ?
C3 C2 C1 120.0(14) . . ?
C4 C3 C2 120.8(16) . . ?
C3 C4 C5 120.1(16) . . ?
C4 C5 C6 120.8(16) . . ?
C5 C6 C1 120.5(16) . . ?
C8 C7 C12 118.0(13) . . ?
C8 C7 P1 123.0(11) . . ?
C12 C7 P1 118.8(10) . . ?
C7 C8 C9 120.2(15) . . ?
C10 C9 C8 121.2(15) . . ?
C9 C10 C11 119.4(15) . . ?
C12 C11 C10 119.3(15) . . ?
C11 C12 C7 121.7(14) . . ?
C14 C13 C18 117.4(13) . . ?
C14 C13 P1 121.3(11) . . ?
C18 C13 P1 121.3(10) . . ?
C13 C14 C15 122.8(15) . . ?
C16 C15 C14 118.8(15) . . ?
C15 C16 C17 119.1(15) . . ?
C18 C17 C16 120.5(15) . . ?
C17 C18 C13 121.4(14) . . ?
C20 C19 C24 116.6(15) . . ?
C20 C19 P2 124.9(12) . . ?
C24 C19 P2 118.1(12) . . ?
C19 C20 C21 121.1(18) . . ?
C22 C21 C20 121.2(20) . . ?
C23 C22 C21 119.4(18) . . ?
C22 C23 C24 119.0(21) . . ?
C23 C24 C19 122.8(21) . . ?
C26 C25 C30 118.3(13) . . ?
C26 C25 P2 122.3(11) . . ?
C30 C25 P2 119.3(10) . . ?
C25 C26 C27 120.6(17) . . ?
C28 C27 C26 118.9(18) . . ?
C29 C28 C27 121.6(17) . . ?
C28 C29 C30 120.4(18) . . ?
C32 C31 C36 114.3(15) . . ?
C32 C31 P2 122.6(12) . . ?
C36 C31 P2 123.1(11) . . ?
C31 C32 C33 123.6(16) . . ?
C34 C33 C32 118.5(15) . . ?
C33 C34 C35 119.9(16) . . ?
C36 C35 C34 120.5(17) . . ?
C35 C36 C31 123.3(17) . . ?
N1 C37 N2 119.5(11) . . ?
N1 C37 C38 122.8(15) . . ?
N2 C37 C38 117.6(14) . . ?
C39 C38 C37 117.6(16) . . ?
C40 C39 C38 121.1(17) . . ?
C39 C40 C41 119.2(17) . . ?
N1 C41 C40 120.7(15) . . ?
N4 C42 C43 123.8(14) . . ?
N4 C42 N3 113.1(12) . . ?
C43 C42 N3 123.0(14) . . ?
C42 C43 C44 118.7(19) . . ?
C45 C44 C43 117.8(20) . . ?
C44 C45 C46 120.7(20) . . ?
N4 C46 C45 121.4(19) . . ?
O1 C47 Ru 176.9(14) . . ?
C29 C30 C25 120.2(14) . . ?
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
Ru C47 1.840(13) . y
Ru N1 2.107(10) . y
Ru N3 2.105(11) . y
Ru P1 2.363(4) . y
Ru P2 2.373(4) . y
N1 C41 1.35(2) . ?
N1 C37 1.36(2) . ?
N2 N3 1.284(15) . y
N2 C37 1.39(2) . ?
N3 C42 1.45(2) . ?
N4 C42 1.32(2) . ?
N4 C46 1.35(2) . ?
P1 C1 1.809(12) . ?
P1 C7 1.826(12) . ?
P1 C13 1.829(14) . ?
P2 C31 1.800(15) . ?
P2 C25 1.819(13) . ?
P2 C19 1.824(13) . ?
P3 F6 1.41(2) . ?
P3 F5 1.45(2) . ?
P3 F2 1.528(12) . ?
P3 F3 1.534(13) . ?
P3 F4 1.55(2) . ?
P3 F1 1.556(14) . ?
O1 C47 1.135(15) . y
C1 C6 1.39(2) . ?
C1 C2 1.40(2) . ?
C2 C3 1.39(2) . ?
C3 C4 1.36(2) . ?
C4 C5 1.36(2) . ?
C5 C6 1.38(2) . ?
C7 C8 1.37(2) . ?
C7 C12 1.38(2) . ?
C8 C9 1.39(2) . ?
C9 C10 1.35(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.38(2) . ?
C13 C14 1.37(2) . ?
C13 C18 1.38(2) . ?
C14 C15 1.38(2) . ?
C15 C16 1.37(2) . ?
C16 C17 1.40(2) . ?
C17 C18 1.36(2) . ?
C19 C20 1.36(2) . ?
C19 C24 1.39(2) . ?
C20 C21 1.37(2) . ?
C21 C22 1.36(3) . ?
C22 C23 1.36(3) . ?
C23 C24 1.36(3) . ?
C25 C26 1.36(2) . ?
C25 C30 1.42(2) . ?
C26 C27 1.40(2) . ?
C27 C28 1.39(3) . ?
C28 C29 1.32(3) . ?
C29 C30 1.38(2) . ?
C31 C32 1.39(2) . ?
C31 C36 1.41(2) . ?
C32 C33 1.40(2) . ?
C33 C34 1.36(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.34(2) . ?
C37 C38 1.39(2) . ?
C38 C39 1.37(2) . ?
C39 C40 1.35(2) . ?
C40 C41 1.41(2) . ?
C42 C43 1.37(2) . ?
C43 C44 1.38(3) . ?
C44 C45 1.36(3) . ?
C45 C46 1.37(3) . ?
