#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/85/4308552.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_4308552
loop_
_publ_author_name
'Indranil Chakraborty'
'Bikash Kumar Panda'
'Jaydip Gangopadhyay'
'Animesh Chakravorty'
_publ_section_title
;
Rhenium Chemistry of Azooximes: Oxygen Atom Transfer, Azoimine Chelation,
and Imine-Oxime Contrast
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1054
_journal_page_last               1060
_journal_paper_doi               10.1021/ic0486116
_journal_volume                  44
_journal_year                    2005
_chemical_compound_source        'laboratory synthesis'
_chemical_formula_sum            'C49 H40 Cl F6 N3 O P3 Re'
_chemical_formula_weight         1116.41
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.88(4)
_cell_angle_beta                 93.53(4)
_cell_angle_gamma                99.78(3)
_cell_formula_units_Z            2
_cell_length_a                   10.928(4)
_cell_length_b                   12.915(6)
_cell_length_c                   17.026(10)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      7
_cell_volume                     2315(2)
_computing_cell_refinement       'Siemens P3/P4-PC V4.27'
_computing_data_collection       'Siemens P3/P4-PC V4.27'
_computing_data_reduction        'Siemens P3/P4-PC V4.27'
_computing_molecular_graphics    'Siemens SHELXTL V5.03 PC'
_computing_publication_material  'Siemens SHELXTL V5.03 PC'
_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 scans'
_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  0.0307
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5138
_diffrn_reflns_theta_max         21.05
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 198
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.851
_exptl_absorpt_correction_T_max  0.211
_exptl_absorpt_correction_T_min  0.134
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.221
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.096
_refine_ls_goodness_of_fit_obs   1.119
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         4988
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.357
_refine_ls_restrained_S_obs      1.119
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_obs          0.0374
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0363P)²+5.5085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_obs         0.0801
_reflns_number_observed          4280
_reflns_number_total             4993
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0486116si20041006_031841_1.cif
_cod_data_source_block           2(X=H)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+5.5085P] 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^)+(0.0363P)^2^+5.5085P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom method' was changed
to 'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        2314.6(19)
_cod_database_code               4308552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Re Re 0.22217(3) 0.40847(3) 0.22253(2) 0.03089(13) Uani 1 d . .
N1 N 0.4283(5) 0.3801(5) 0.2528(4) 0.034(2) Uani 1 d . .
N2 N 0.4367(6) 0.3126(5) 0.3008(4) 0.037(2) Uani 1 d . .
N3 N 0.2236(5) 0.3055(5) 0.2984(3) 0.0295(15) Uani 1 d . .
Cl1 Cl 0.2798(2) 0.5336(2) 0.13935(13) 0.0476(6) Uani 1 d . .
O1 O 0.0720(6) 0.3934(5) 0.2199(3) 0.061(2) Uani 1 d . .
P1 P 0.2086(2) 0.2592(2) 0.10141(13) 0.0363(5) Uani 1 d . .
P2 P 0.2452(2) 0.5674(2) 0.33455(13) 0.0367(5) Uani 1 d . .
C1 C 0.2342(9) 0.1392(6) 0.1358(5) 0.043(2) Uani 1 d . .
C2 C 0.3476(10) 0.1091(7) 0.1276(6) 0.059(3) Uani 1 d . .
C3 C 0.3748(12) 0.0243(10) 0.1638(8) 0.089(4) Uani 1 d . .
C4 C 0.2837(17) -0.0281(11) 0.2061(8) 0.099(5) Uani 1 d . .
C5 C 0.1759(16) 0.0028(9) 0.2132(7) 0.097(4) Uani 1 d . .
C6 C 0.1479(10) 0.0887(7) 0.1802(5) 0.063(3) Uani 1 d . .
C7 C 0.3064(8) 0.2642(7) 0.0200(5) 0.043(2) Uani 1 d . .
C8 C 0.2739(9) 0.1864(8) -0.0503(6) 0.061(3) Uani 1 d . .
C9 C 0.3529(12) 0.1845(9) -0.1110(6) 0.076(3) Uani 1 d . .
C10 C 0.4635(10) 0.2556(10) -0.1021(7) 0.072(3) Uani 1 d . .
C11 C 0.4961(9) 0.3334(8) -0.0334(6) 0.062(3) Uani 1 d . .
C12 C 0.4168(8) 0.3379(7) 0.0282(5) 0.046(2) Uani 1 d . .
C13 C 0.0517(8) 0.2374(7) 0.0508(5) 0.048(2) Uani 1 d . .
C14 C -0.0347(10) 0.1456(9) 0.0405(7) 0.085(4) Uani 1 d . .
C15 C -0.1517(13) 0.1420(12) 0.0006(10) 0.126(6) Uani 1 d . .
C16 C -0.1803(14) 0.2253(15) -0.0271(9) 0.124(6) Uani 1 d . .
H16A H -0.2587(14) 0.2201(15) -0.0538(9) 0.149 Uiso 1 calc R .
C17 C -0.0958(13) 0.3178(12) -0.0167(7) 0.095(4) Uani 1 d . .
C18 C 0.0207(10) 0.3232(9) 0.0212(6) 0.076(3) Uani 1 d . .
H18A H 0.0798(10) 0.3858(9) 0.0269(6) 0.091 Uiso 1 calc R .
C19 C 0.1348(7) 0.6553(6) 0.3225(5) 0.040(2) Uani 1 d . .
C20 C 0.1225(8) 0.7330(7) 0.3902(6) 0.052(2) Uani 1 d . .
C21 C 0.0416(10) 0.8027(7) 0.3824(8) 0.070(3) Uani 1 d . .
C22 C -0.0245(10) 0.7974(9) 0.3101(9) 0.073(3) Uani 1 d . .
C23 C -0.0132(9) 0.7213(9) 0.2440(7) 0.074(3) Uani 1 d . .
C24 C 0.0673(8) 0.6506(7) 0.2510(6) 0.057(3) Uani 1 d . .
C25 C 0.2200(8) 0.5315(7) 0.4308(5) 0.043(2) Uani 1 d . .
C26 C 0.2883(10) 0.5872(8) 0.5021(6) 0.069(3) Uani 1 d . .
C27 C 0.2589(13) 0.5595(11) 0.5745(6) 0.086(4) Uani 1 d . .
C28 C 0.1653(14) 0.4745(11) 0.5749(8) 0.087(4) Uani 1 d . .
C29 C 0.0976(10) 0.4184(9) 0.5061(7) 0.070(3) Uani 1 d . .
C30 C 0.1253(8) 0.4461(7) 0.4333(5) 0.050(2) Uani 1 d . .
C31 C 0.3963(7) 0.6548(7) 0.3472(5) 0.042(2) Uani 1 d . .
C32 C 0.4086(8) 0.7480(7) 0.3160(5) 0.047(2) Uani 1 d . .
C33 C 0.5263(9) 0.8128(8) 0.3226(6) 0.063(3) Uani 1 d . .
C34 C 0.6280(9) 0.7863(9) 0.3586(7) 0.071(3) Uani 1 d . .
C35 C 0.6164(9) 0.6932(10) 0.3895(7) 0.075(3) Uani 1 d . .
C36 C 0.4998(9) 0.6264(7) 0.3830(6) 0.059(3) Uani 1 d . .
C37 C 0.3243(8) 0.2739(6) 0.3255(4) 0.035(2) Uani 1 d . .
C38 C 0.3234(7) 0.1940(6) 0.3768(5) 0.036(2) Uani 1 d . .
C39 C 0.4276(8) 0.1475(7) 0.3863(5) 0.048(2) Uani 1 d . .
C40 C 0.4216(10) 0.0647(8) 0.4285(6) 0.063(3) Uani 1 d . .
C41 C 0.3152(11) 0.0308(8) 0.4620(6) 0.063(3) Uani 1 d . .
C42 C 0.2118(9) 0.0777(8) 0.4545(6) 0.060(3) Uani 1 d . .
C43 C 0.2159(8) 0.1595(7) 0.4118(5) 0.049(2) Uani 1 d . .
C44 C 0.5453(7) 0.4107(6) 0.2224(4) 0.030(2) Uani 1 d . .
C45 C 0.5734(7) 0.5120(7) 0.2041(5) 0.046(2) Uani 1 d . .
C46 C 0.6851(8) 0.5388(8) 0.1716(6) 0.060(3) Uani 1 d . .
C47 C 0.7671(8) 0.4688(9) 0.1610(6) 0.069(3) Uani 1 d . .
C48 C 0.7374(8) 0.3681(8) 0.1800(6) 0.065(3) Uani 1 d . .
C49 C 0.6284(8) 0.3396(7) 0.2114(5) 0.048(2) Uani 1 d . .
P3 P 0.8309(2) 0.1146(2) 0.3255(2) 0.0510(7) Uani 1 d . .
F5 F 0.9498(7) 0.1951(7) 0.3188(6) 0.155(4) Uani 1 d . .
F4 F 0.8986(11) 0.0673(12) 0.3862(8) 0.225(6) Uani 1 d . .
F6 F 0.7171(10) 0.0310(9) 0.3265(8) 0.228(6) Uani 1 d . .
F3 F 0.7645(10) 0.1617(12) 0.2707(11) 0.273(9) Uani 1 d . .
F2 F 0.8721(14) 0.0392(11) 0.2632(9) 0.250(7) Uani 1 d . .
F1 F 0.7946(18) 0.1819(12) 0.3907(11) 0.307(9) Uani 1 d . .
H45 H 0.4966 0.5583 0.1960 0.080 Uiso 1 d . .
H49 H 0.6084 0.2622 0.2362 0.080 Uiso 1 d . .
H8 H 0.1731 0.1355 -0.0568 0.080 Uiso 1 d . .
H39 H 0.5168 0.1747 0.3561 0.080 Uiso 1 d . .
H28 H 0.1321 0.4371 0.6223 0.080 Uiso 1 d . .
H30 H 0.0463 0.4230 0.3817 0.080 Uiso 1 d . .
H43 H 0.1338 0.1857 0.4023 0.080 Uiso 1 d . .
H34 H 0.7293 0.8357 0.3564 0.080 Uiso 1 d . .
H32 H 0.3284 0.7738 0.3037 0.080 Uiso 1 d . .
H27 H 0.2854 0.6020 0.6437 0.080 Uiso 1 d . .
H10 H 0.5413 0.2388 -0.1438 0.080 Uiso 1 d . .
H21 H 0.0114 0.8573 0.4200 0.080 Uiso 1 d . .
H40 H 0.5089 0.0360 0.4440 0.080 Uiso 1 d . .
H33 H 0.5465 0.8919 0.3161 0.080 Uiso 1 d . .
H24 H 0.0562 0.5778 0.2015 0.080 Uiso 1 d . .
H47 H 0.8629 0.5060 0.1377 0.080 Uiso 1 d . .
H36 H 0.4815 0.5575 0.4236 0.080 Uiso 1 d . .
H42 H 0.1531 0.0478 0.5024 0.080 Uiso 1 d . .
H29 H 0.0239 0.3545 0.5009 0.080 Uiso 1 d . .
H35 H 0.7016 0.6645 0.4166 0.080 Uiso 1 d . .
H22 H -0.0864 0.8479 0.2980 0.080 Uiso 1 d . .
H20 H 0.1850 0.7411 0.4425 0.080 Uiso 1 d . .
H41 H 0.3126 -0.0195 0.5035 0.080 Uiso 1 d . .
H48 H 0.8093 0.3208 0.1774 0.080 Uiso 1 d . .
H5 H 0.1178 -0.0256 0.2622 0.080 Uiso 1 d . .
H12 H 0.4284 0.4150 0.0834 0.080 Uiso 1 d . .
H14 H 0.0066 0.0714 0.0400 0.080 Uiso 1 d . .
H26 H 0.3257 0.6609 0.5232 0.080 Uiso 1 d . .
H22 H -0.0430 0.7301 0.1982 0.080 Uiso 1 d . .
H9 H 0.3366 0.1103 -0.1567 0.080 Uiso 1 d . .
H11 H 0.5932 0.4089 -0.0232 0.080 Uiso 1 d . .
H2 H 0.4225 0.1420 0.0833 0.080 Uiso 1 d . .
H15 H -0.2060 0.0643 -0.0226 0.080 Uiso 1 d . .
H4 H 0.3817 -0.0517 0.2233 0.080 Uiso 1 d . .
H17 H -0.1162 0.4065 -0.0421 0.080 Uiso 1 d . .
H3 H 0.4572 -0.0006 0.1433 0.080 Uiso 1 d . .
H46 H 0.7105 0.6054 0.1362 0.080 Uiso 1 d . .
H6 H 0.0507 0.1150 0.1803 0.080 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 '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
O1 Re N3 90.5(3) . . y
O1 Re Cl1 105.0(2) . . y
N3 Re Cl1 164.5(2) . . y
O1 Re N1 159.2(3) . . y
N3 Re N1 68.9(2) . . y
Cl1 Re N1 95.7(2) . . y
O1 Re P2 90.5(2) . . y
N3 Re P2 92.9(2) . . y
Cl1 Re P2 86.12(8) . . y
N1 Re P2 93.0(2) . . y
O1 Re P1 91.8(2) . . y
N3 Re P1 91.8(2) . . y
Cl1 Re P1 88.67(8) . . y
N1 Re P1 86.4(2) . . y
P2 Re P1 174.68(7) . . y
N2 N1 C44 111.1(6) . . y
N2 N1 Re 114.8(4) . . ?
C44 N1 Re 133.7(5) . . ?
N1 N2 C37 112.9(6) . . ?
C37 N3 Re 125.0(5) . . ?
C7 P1 C1 103.4(4) . . ?
C7 P1 C13 103.0(4) . . ?
C1 P1 C13 110.0(4) . . ?
C7 P1 Re 124.4(3) . . ?
C1 P1 Re 108.4(3) . . ?
C13 P1 Re 107.2(3) . . ?
C25 P2 C31 106.6(4) . . ?
C25 P2 C19 104.5(4) . . ?
C31 P2 C19 104.1(4) . . ?
C25 P2 Re 113.0(3) . . ?
C31 P2 Re 114.0(3) . . ?
C19 P2 Re 113.7(3) . . ?
C2 C1 C6 120.6(9) . . ?
C2 C1 P1 118.2(7) . . ?
C6 C1 P1 120.5(7) . . ?
C1 C2 C3 118.6(10) . . ?
C4 C3 C2 119.5(11) . . ?
C5 C4 C3 120.5(12) . . ?
C4 C5 C6 121.3(13) . . ?
C1 C6 C5 119.4(11) . . ?
C12 C7 C8 119.6(8) . . ?
C12 C7 P1 121.6(6) . . ?
C8 C7 P1 118.5(7) . . ?
C9 C8 C7 119.1(9) . . ?
C10 C9 C8 121.2(10) . . ?
C9 C10 C11 120.2(9) . . ?
C10 C11 C12 119.5(9) . . ?
C7 C12 C11 120.2(8) . . ?
C14 C13 C18 118.7(9) . . ?
C14 C13 P1 125.6(8) . . ?
C18 C13 P1 115.7(7) . . ?
C13 C14 C15 118.6(11) . . ?
C16 C15 C14 122.0(13) . . ?
C15 C16 C17 120.3(13) . . ?
C16 C17 C18 119.1(12) . . ?
C17 C18 C13 121.3(11) . . ?
C24 C19 C20 119.7(8) . . ?
C24 C19 P2 123.0(7) . . ?
C20 C19 P2 117.3(7) . . ?
C21 C20 C19 118.6(9) . . ?
C22 C21 C20 120.9(9) . . ?
C21 C22 C23 120.7(9) . . ?
C22 C23 C24 119.0(10) . . ?
C19 C24 C23 121.1(9) . . ?
C30 C25 C26 118.7(8) . . ?
C30 C25 P2 118.1(7) . . ?
C26 C25 P2 123.2(7) . . ?
C27 C26 C25 120.2(11) . . ?
C28 C27 C26 119.7(11) . . ?
C29 C28 C27 121.4(10) . . ?
C28 C29 C30 119.4(11) . . ?
C25 C30 C29 120.6(9) . . ?
C36 C31 C32 120.4(8) . . ?
C36 C31 P2 120.5(7) . . ?
C32 C31 P2 119.0(6) . . ?
C31 C32 C33 118.8(8) . . ?
C34 C33 C32 121.1(10) . . ?
C33 C34 C35 120.3(9) . . ?
C34 C35 C36 119.8(9) . . ?
C31 C36 C35 119.5(9) . . ?
N3 C37 N2 118.4(7) . . ?
N3 C37 C38 124.5(7) . . ?
N2 C37 C38 116.9(7) . . ?
C39 C38 C43 119.6(8) . . ?
C39 C38 C37 119.8(7) . . ?
C43 C38 C37 120.4(7) . . ?
C38 C39 C40 119.3(8) . . ?
C41 C40 C39 120.6(9) . . ?
C40 C41 C42 120.7(8) . . ?
C41 C42 C43 119.3(9) . . ?
C42 C43 C38 120.3(8) . . ?
C45 C44 C49 121.3(7) . . ?
C45 C44 N1 118.6(7) . . ?
C49 C44 N1 120.1(7) . . ?
C46 C45 C44 117.8(8) . . ?
C47 C46 C45 120.8(9) . . ?
C46 C47 C48 120.3(8) . . ?
C49 C48 C47 120.1(9) . . ?
C48 C49 C44 119.6(8) . . ?
F1 P3 F3 90.5(10) . . ?
F1 P3 F2 174.7(11) . . ?
F3 P3 F2 94.6(10) . . ?
F1 P3 F6 90.2(9) . . ?
F3 P3 F6 91.0(7) . . ?
F2 P3 F6 88.6(8) . . ?
F1 P3 F4 87.1(10) . . ?
F3 P3 F4 177.6(10) . . ?
F2 P3 F4 87.7(8) . . ?
F6 P3 F4 88.6(6) . . ?
F1 P3 F5 94.0(8) . . ?
F3 P3 F5 88.6(6) . . ?
F2 P3 F5 87.3(7) . . ?
F6 P3 F5 175.8(7) . . ?
F4 P3 F5 92.0(6) . . ?
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
Re O1 1.616(6) . y
Re N3 2.022(6) . y
Re Cl1 2.375(2) . y
Re N1 2.384(6) . y
Re P2 2.490(3) . y
Re P1 2.521(3) . y
N1 N2 1.313(8) . y
N1 C44 1.431(9) . ?
N2 C37 1.367(10) . ?
N3 C37 1.324(9) . ?
P1 C7 1.805(8) . ?
P1 C1 1.814(8) . ?
P1 C13 1.823(9) . ?
P2 C25 1.809(8) . ?
P2 C31 1.811(8) . ?
P2 C19 1.820(8) . ?
C1 C2 1.369(12) . ?
C1 C6 1.396(12) . ?
C2 C3 1.418(15) . ?
C3 C4 1.42(2) . ?
C4 C5 1.31(2) . ?
C5 C6 1.40(2) . ?
C7 C12 1.386(11) . ?
C7 C8 1.394(12) . ?
C8 C9 1.386(13) . ?
C9 C10 1.369(15) . ?
C10 C11 1.374(14) . ?
C11 C12 1.402(12) . ?
C13 C14 1.360(13) . ?
C13 C18 1.384(13) . ?
C14 C15 1.40(2) . ?
C15 C16 1.33(2) . ?
C16 C17 1.35(2) . ?
C17 C18 1.376(15) . ?
C19 C24 1.370(12) . ?
C19 C20 1.408(11) . ?
C20 C21 1.382(13) . ?
C21 C22 1.372(15) . ?
C22 C23 1.374(15) . ?
C23 C24 1.387(13) . ?
C25 C30 1.388(12) . ?
C25 C26 1.388(12) . ?
C26 C27 1.388(14) . ?
C27 C28 1.37(2) . ?
C28 C29 1.35(2) . ?
C29 C30 1.391(13) . ?
C31 C36 1.389(12) . ?
C31 C32 1.394(11) . ?
C32 C33 1.395(12) . ?
C33 C34 1.362(14) . ?
C34 C35 1.389(15) . ?
C35 C36 1.398(14) . ?
C37 C38 1.472(11) . ?
C38 C39 1.390(11) . ?
C38 C43 1.393(11) . ?
C39 C40 1.391(12) . ?
C40 C41 1.368(13) . ?
C41 C42 1.380(13) . ?
C42 C43 1.388(12) . ?
C44 C45 1.390(11) . ?
C44 C49 1.394(11) . ?
C45 C46 1.388(12) . ?
C46 C47 1.374(13) . ?
C47 C48 1.388(13) . ?
C48 C49 1.357(12) . ?
P3 F1 1.398(12) . ?
P3 F3 1.431(9) . ?
P3 F2 1.446(12) . ?
P3 F6 1.505(9) . ?
P3 F4 1.512(10) . ?
P3 F5 1.545(7) . ?
