#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/42/7004230.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_7004230
loop_
_publ_author_name
'Gott, Andrew L.'
'McGowan, Patrick C.'
'Podesta, Thomas J.'
_publ_section_title
;
 Controlling the binding of dihydrogen using ruthenium complexes
 containing N-mono-functionalised 1,4,7-triazacyclononane ligand
 systems
;
_journal_issue                   28
_journal_name_full               'Dalton Transactions'
_journal_page_first              3729
_journal_page_last               3738
_journal_paper_doi               10.1039/b804572k
_journal_year                    2008
_chemical_formula_sum            'C46.25 H52.5 Cl1.75 N3 P2 Ru'
_chemical_formula_weight         875.46
_chemical_name_common            'in paper 3'
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.6230(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.3240(4)
_cell_length_b                   10.2040(2)
_cell_length_c                   21.5530(5)
_cell_measurement_temperature    150(2)
_cell_volume                     4241.37(16)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1996)'
_computing_molecular_graphics    'XSeed (Barbour, 2001)'
_computing_publication_material  'WC (Thornton-Pett, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
;
'Nonius KappaCCD area detector diffractometer'
;
_diffrn_measurement_method
;
Detector set at 30mm from sample with different 2theta offsets
1 degree phi exposures for chi=0 degree settings
1 degree omega exposures for chi=90 degree settings
;
_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  0.1416
_diffrn_reflns_av_sigmaI/netI    0.0938
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31788
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.591
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.8426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Using multiple and symmetry-related data measurements via the program SORTAV
See R.H. Blessing, Acta Cryst (1995), A51, 33-38
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1819
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         3.040
_refine_diff_density_min         -2.159
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       0.0046(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     501
_refine_ls_number_reflns         9600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1220P)²+16.5570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2007
_refine_ls_wR_factor_ref         0.2397
_reflns_number_gt                7152
_reflns_number_total             9600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b804572k.txt
_cod_data_source_block           alg22
_cod_original_sg_symbol_H-M      P21/c
_cod_original_formula_sum        'C46.25 H52.50 Cl1.75 N3 P2 Ru'
_cod_database_code               7004230
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.79322(2) 0.06996(4) 0.708532(19) 0.02463(18) Uani 1 1 d . . .
Cl1 Cl 0.91801(5) 0.50383(11) 0.68753(5) 0.0200(3) Uani 1 1 d . . .
Cl2 Cl 0.5394(4) 0.4981(16) 0.4840(4) 0.119(5) Uani 0.25 1 d P . 1
Cl3 Cl 0.5396(3) 0.3732(6) 0.4264(4) 0.097(2) Uani 0.50 1 d P A 2
P1 P 0.70890(7) 0.15009(15) 0.76636(6) 0.0258(3) Uani 1 1 d . . .
P2 P 0.74702(7) 0.16254(15) 0.61729(6) 0.0276(3) Uani 1 1 d . . .
N1 N 0.8790(2) -0.0520(5) 0.6691(2) 0.0283(10) Uani 1 1 d . . .
N4 N 0.8876(2) 0.1951(5) 0.7301(2) 0.0300(10) Uani 1 1 d . . .
H4 H 0.8784 0.2805 0.7170 0.036 Uiso 1 1 calc R . .
N7 N 0.8399(2) -0.0254(5) 0.7899(2) 0.0289(10) Uani 1 1 d . . .
H7 H 0.8052 -0.0375 0.8174 0.035 Uiso 1 1 calc R . .
C2 C 0.9327(3) 0.0430(6) 0.6497(3) 0.0289(11) Uani 1 1 d . . .
H2A H 0.9154 0.0875 0.6110 0.035 Uiso 1 1 calc R . .
H2B H 0.9753 -0.0055 0.6409 0.035 Uiso 1 1 calc R . .
C3 C 0.9500(3) 0.1453(6) 0.6997(3) 0.0307(12) Uani 1 1 d . . .
H3A H 0.9827 0.1065 0.7319 0.037 Uiso 1 1 calc R . .
H3B H 0.9737 0.2200 0.6808 0.037 Uiso 1 1 calc R . .
C5 C 0.8984(3) 0.1926(6) 0.7994(3) 0.0312(12) Uani 1 1 d . . .
H5A H 0.8615 0.2442 0.8178 0.037 Uiso 1 1 calc R . .
H5B H 0.9436 0.2335 0.8121 0.037 Uiso 1 1 calc R . .
C6 C 0.8972(3) 0.0525(6) 0.8235(3) 0.0319(12) Uani 1 1 d . . .
H6A H 0.9423 0.0101 0.8175 0.038 Uiso 1 1 calc R . .
H6B H 0.8901 0.0534 0.8686 0.038 Uiso 1 1 calc R . .
C8 C 0.8625(3) -0.1554(6) 0.7709(3) 0.0327(12) Uani 1 1 d . . .
H8A H 0.8219 -0.2088 0.7565 0.039 Uiso 1 1 calc R . .
H8B H 0.8868 -0.2007 0.8066 0.039 Uiso 1 1 calc R . .
C9 C 0.9111(3) -0.1395(6) 0.7187(3) 0.0309(12) Uani 1 1 d . . .
H9A H 0.9556 -0.1013 0.7353 0.037 Uiso 1 1 calc R . .
H9B H 0.9209 -0.2264 0.7007 0.037 Uiso 1 1 calc R . .
C10 C 0.8532(3) -0.1331(6) 0.6148(3) 0.0322(12) Uani 1 1 d . . .
H10A H 0.8239 -0.0769 0.5864 0.039 Uiso 1 1 calc R . .
H10B H 0.8231 -0.2031 0.6301 0.039 Uiso 1 1 calc R . .
C11 C 0.9092(3) -0.1977(6) 0.5770(3) 0.0371(13) Uani 1 1 d . . .
H11A H 0.9365 -0.1288 0.5574 0.044 Uiso 1 1 calc R . .
H11B H 0.9411 -0.2491 0.6053 0.044 Uiso 1 1 calc R . .
C12 C 0.8771(4) -0.2855(9) 0.5279(3) 0.0533(19) Uani 1 1 d . . .
H12 H 0.8526 -0.3600 0.5413 0.064 Uiso 1 1 calc R . .
C13 C 0.8798(5) -0.2686(10) 0.4682(4) 0.068(2) Uani 1 1 d . . .
H13A H 0.9038 -0.1953 0.4528 0.082 Uiso 1 1 calc R . .
H13B H 0.8578 -0.3295 0.4400 0.082 Uiso 1 1 calc R . .
C14 C 0.7026(3) 0.3234(6) 0.6212(3) 0.0323(12) Uani 1 1 d . . .
C15 C 0.6305(3) 0.3268(7) 0.6308(3) 0.0406(15) Uani 1 1 d . . .
H15 H 0.6049 0.2473 0.6297 0.049 Uiso 1 1 calc R . .
C16 C 0.5967(4) 0.4440(8) 0.6418(4) 0.055(2) Uani 1 1 d . . .
H16 H 0.5486 0.4440 0.6486 0.066 Uiso 1 1 calc R . .
C17 C 0.6331(4) 0.5605(8) 0.6428(4) 0.055(2) Uani 1 1 d . . .
H17 H 0.6100 0.6403 0.6507 0.066 Uiso 1 1 calc R . .
C18 C 0.7031(4) 0.5620(7) 0.6323(3) 0.0488(17) Uani 1 1 d . . .
H18 H 0.7279 0.6424 0.6323 0.059 Uiso 1 1 calc R . .
C19 C 0.7370(3) 0.4429(7) 0.6215(3) 0.0409(15) Uani 1 1 d . . .
H19 H 0.7849 0.4442 0.6142 0.049 Uiso 1 1 calc R . .
C20 C 0.8091(3) 0.1950(6) 0.5570(3) 0.0304(12) Uani 1 1 d . . .
C21 C 0.8631(3) 0.2843(7) 0.5686(3) 0.0378(14) Uani 1 1 d . . .
H21 H 0.8662 0.3316 0.6067 0.045 Uiso 1 1 calc R . .
C22 C 0.9128(3) 0.3051(8) 0.5254(3) 0.0439(16) Uani 1 1 d . . .
H22 H 0.9486 0.3674 0.5337 0.053 Uiso 1 1 calc R . .
C23 C 0.9097(3) 0.2351(8) 0.4707(3) 0.0494(18) Uani 1 1 d . . .
H23 H 0.9435 0.2499 0.4413 0.059 Uiso 1 1 calc R . .
C24 C 0.8582(3) 0.1440(7) 0.4582(3) 0.0417(15) Uani 1 1 d . . .
H24 H 0.8572 0.0945 0.4208 0.050 Uiso 1 1 calc R . .
C25 C 0.8075(3) 0.1242(7) 0.5005(3) 0.0371(14) Uani 1 1 d . . .
H25 H 0.7715 0.0625 0.4913 0.044 Uiso 1 1 calc R . .
C26 C 0.6807(3) 0.0705(6) 0.5685(3) 0.0317(13) Uani 1 1 d . . .
C27 C 0.6402(3) 0.1315(7) 0.5215(3) 0.0383(14) Uani 1 1 d . . .
H27 H 0.6464 0.2223 0.5137 0.046 Uiso 1 1 calc R . .
C28 C 0.5909(3) 0.0619(8) 0.4857(3) 0.0465(18) Uani 1 1 d . . .
H28 H 0.5625 0.1055 0.4546 0.056 Uiso 1 1 calc R . .
C29 C 0.5828(3) -0.0728(8) 0.4953(3) 0.0466(18) Uani 1 1 d . . .
H29 H 0.5490 -0.1208 0.4707 0.056 Uiso 1 1 calc R . .
C30 C 0.6238(3) -0.1345(8) 0.5402(3) 0.0420(15) Uani 1 1 d . . .
H30 H 0.6191 -0.2262 0.5464 0.050 Uiso 1 1 calc R . .
C31 C 0.6723(3) -0.0642(6) 0.5767(3) 0.0348(13) Uani 1 1 d . . .
H31 H 0.7004 -0.1083 0.6079 0.042 Uiso 1 1 calc R . .
C32 C 0.6163(3) 0.1344(6) 0.7396(2) 0.0294(12) Uani 1 1 d . . .
C33 C 0.5961(3) 0.0272(6) 0.7034(3) 0.0334(13) Uani 1 1 d . . .
H33 H 0.6296 -0.0359 0.6930 0.040 Uiso 1 1 calc R . .
C34 C 0.5269(3) 0.0111(7) 0.6820(3) 0.0412(15) Uani 1 1 d . . .
H34 H 0.5139 -0.0620 0.6566 0.049 Uiso 1 1 calc R . .
C35 C 0.4772(3) 0.1010(8) 0.6977(3) 0.0467(16) Uani 1 1 d . . .
H35 H 0.4301 0.0896 0.6832 0.056 Uiso 1 1 calc R . .
C36 C 0.4966(3) 0.2067(8) 0.7343(3) 0.0496(17) Uani 1 1 d . . .
H36 H 0.4628 0.2688 0.7452 0.060 Uiso 1 1 calc R . .
C37 C 0.5654(3) 0.2232(7) 0.7554(3) 0.0366(13) Uani 1 1 d . . .
H37 H 0.5780 0.2960 0.7812 0.044 Uiso 1 1 calc R . .
C38 C 0.7049(3) 0.0598(6) 0.8407(3) 0.0288(12) Uani 1 1 d . . .
C39 C 0.6675(3) -0.0580(6) 0.8437(3) 0.0366(14) Uani 1 1 d . . .
H39 H 0.6416 -0.0890 0.8077 0.044 Uiso 1 1 calc R . .
C40 C 0.6678(3) -0.1293(7) 0.8983(3) 0.0417(15) Uani 1 1 d . . .
H40 H 0.6426 -0.2091 0.8992 0.050 Uiso 1 1 calc R . .
C41 C 0.7043(4) -0.0862(7) 0.9513(3) 0.0431(16) Uani 1 1 d . . .
H41 H 0.7035 -0.1346 0.9889 0.052 Uiso 1 1 calc R . .
C42 C 0.7426(3) 0.0301(7) 0.9489(3) 0.0375(14) Uani 1 1 d . . .
H42 H 0.7686 0.0605 0.9850 0.045 Uiso 1 1 calc R . .
C43 C 0.7427(3) 0.0997(7) 0.8949(3) 0.0338(13) Uani 1 1 d . . .
H43 H 0.7692 0.1780 0.8941 0.041 Uiso 1 1 calc R . .
C44 C 0.7167(3) 0.3205(6) 0.7956(2) 0.0301(12) Uani 1 1 d . . .
C45 C 0.6855(3) 0.3704(6) 0.8481(3) 0.0306(12) Uani 1 1 d . . .
H45 H 0.6547 0.3170 0.8697 0.037 Uiso 1 1 calc R . .
C46 C 0.6996(3) 0.4957(6) 0.8681(3) 0.0380(14) Uani 1 1 d . . .
H46 H 0.6770 0.5294 0.9026 0.046 Uiso 1 1 calc R . .
C47 C 0.7458(4) 0.5735(7) 0.8390(3) 0.0430(15) Uani 1 1 d . . .
H47 H 0.7559 0.6594 0.8540 0.052 Uiso 1 1 calc R . .
C48 C 0.7775(4) 0.5259(7) 0.7880(3) 0.0419(15) Uani 1 1 d . . .
H48 H 0.8091 0.5793 0.7673 0.050 Uiso 1 1 calc R . .
C49 C 0.7630(3) 0.4002(6) 0.7669(3) 0.0326(12) Uani 1 1 d . . .
H49 H 0.7854 0.3679 0.7320 0.039 Uiso 1 1 calc R . .
C2A C 0.5394(4) 0.4981(16) 0.4840(4) 0.119(5) Uani 0.25 1 d P . 2
H2A1 H 0.5765 0.4808 0.5168 0.143 Uiso 0.25 1 calc PR . 2
H2A2 H 0.5487 0.5841 0.4649 0.143 Uiso 0.25 1 calc PR . 2
H1 H 0.733(4) -0.046(8) 0.701(3) 0.05(2) Uiso 1 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'
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'
Cl Cl 0.1484 0.1585 '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
H1 Ru1 N7 91(3) . . ?
H1 Ru1 N4 168(3) . . ?
N7 Ru1 N4 78.25(18) . . ?
H1 Ru1 P1 78(3) . . ?
N7 Ru1 P1 89.64(13) . . ?
N4 Ru1 P1 106.47(13) . . ?
H1 Ru1 N1 95(3) . . ?
N7 Ru1 N1 77.30(18) . . ?
N4 Ru1 N1 77.75(17) . . ?
P1 Ru1 N1 165.29(13) . . ?
H1 Ru1 P2 88(3) . . ?
N7 Ru1 P2 176.20(14) . . ?
N4 Ru1 P2 102.02(13) . . ?
P1 Ru1 P2 93.90(5) . . ?
N1 Ru1 P2 99.02(13) . . ?
C32 P1 C44 104.1(3) . . ?
C32 P1 C38 97.7(2) . . ?
C44 P1 C38 100.4(3) . . ?
C32 P1 Ru1 120.75(18) . . ?
C44 P1 Ru1 118.65(18) . . ?
C38 P1 Ru1 111.53(18) . . ?
C20 P2 C14 101.3(3) . . ?
C20 P2 C26 98.4(3) . . ?
C14 P2 C26 99.7(3) . . ?
C20 P2 Ru1 115.96(18) . . ?
C14 P2 Ru1 118.54(18) . . ?
C26 P2 Ru1 119.4(2) . . ?
C10 N1 C9 109.4(4) . . ?
C10 N1 C2 110.1(4) . . ?
C9 N1 C2 108.7(4) . . ?
C10 N1 Ru1 112.4(3) . . ?
C9 N1 Ru1 109.7(3) . . ?
C2 N1 Ru1 106.4(3) . . ?
C5 N4 C3 111.4(4) . . ?
C5 N4 Ru1 104.9(3) . . ?
C3 N4 Ru1 112.5(4) . . ?
C8 N7 C6 112.8(4) . . ?
C8 N7 Ru1 107.4(3) . . ?
C6 N7 Ru1 114.1(3) . . ?
N1 C2 C3 111.9(4) . . ?
N4 C3 C2 113.2(4) . . ?
N4 C5 C6 110.6(5) . . ?
N7 C6 C5 111.0(4) . . ?
N7 C8 C9 108.7(5) . . ?
N1 C9 C8 110.2(4) . . ?
N1 C10 C11 116.1(5) . . ?
C12 C11 C10 110.9(5) . . ?
C13 C12 C11 125.5(8) . . ?
C19 C14 C15 116.8(6) . . ?
C19 C14 P2 123.6(5) . . ?
C15 C14 P2 119.2(5) . . ?
C16 C15 C14 121.4(7) . . ?
C17 C16 C15 119.9(7) . . ?
C16 C17 C18 120.6(7) . . ?
C17 C18 C19 119.1(7) . . ?
C14 C19 C18 122.1(6) . . ?
C21 C20 C25 117.6(5) . . ?
C21 C20 P2 120.0(4) . . ?
C25 C20 P2 122.2(5) . . ?
C22 C21 C20 121.2(6) . . ?
C23 C22 C21 120.0(7) . . ?
C24 C23 C22 120.6(6) . . ?
C23 C24 C25 120.0(6) . . ?
C24 C25 C20 120.7(6) . . ?
C27 C26 C31 118.1(6) . . ?
C27 C26 P2 121.5(5) . . ?
C31 C26 P2 120.4(5) . . ?
C28 C27 C26 120.9(7) . . ?
C27 C28 C29 120.1(6) . . ?
C30 C29 C28 119.4(6) . . ?
C29 C30 C31 120.4(7) . . ?
C30 C31 C26 121.1(6) . . ?
C33 C32 C37 118.2(5) . . ?
C33 C32 P1 118.5(4) . . ?
C37 C32 P1 123.3(5) . . ?
C32 C33 C34 120.6(6) . . ?
C35 C34 C33 120.4(6) . . ?
C36 C35 C34 119.4(6) . . ?
C35 C36 C37 120.3(7) . . ?
C36 C37 C32 121.1(6) . . ?
C43 C38 C39 117.0(5) . . ?
C43 C38 P1 122.0(4) . . ?
C39 C38 P1 120.9(4) . . ?
C40 C39 C38 120.9(6) . . ?
C41 C40 C39 120.9(6) . . ?
C40 C41 C42 119.0(6) . . ?
C43 C42 C41 120.1(6) . . ?
C42 C43 C38 122.2(6) . . ?
C49 C44 C45 117.9(6) . . ?
C49 C44 P1 116.2(4) . . ?
C45 C44 P1 125.5(5) . . ?
C46 C45 C44 120.1(5) . . ?
C45 C46 C47 121.1(6) . . ?
C46 C47 C48 119.6(6) . . ?
C47 C48 C49 119.8(6) . . ?
C48 C49 C44 121.4(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
Ru1 H1 1.66(8) . ?
Ru1 N7 2.152(5) . ?
Ru1 N4 2.251(5) . ?
Ru1 P1 2.2658(14) . ?
Ru1 N1 2.279(5) . ?
Ru1 P2 2.3098(15) . ?
Cl2 Cl2 1.712(17) 3_666 ?
P1 C32 1.852(6) . ?
P1 C44 1.853(6) . ?
P1 C38 1.854(6) . ?
P2 C20 1.852(6) . ?
P2 C14 1.857(6) . ?
P2 C26 1.861(6) . ?
N1 C10 1.492(7) . ?
N1 C9 1.497(7) . ?
N1 C2 1.498(7) . ?
N4 C5 1.495(7) . ?
N4 C3 1.497(7) . ?
N7 C8 1.463(8) . ?
N7 C6 1.511(7) . ?
C2 C3 1.522(8) . ?
C5 C6 1.522(8) . ?
C8 C9 1.520(8) . ?
C10 C11 1.542(8) . ?
C11 C12 1.492(10) . ?
C12 C13 1.303(11) . ?
C14 C19 1.388(9) . ?
C14 C15 1.421(8) . ?
C15 C16 1.390(10) . ?
C16 C17 1.380(12) . ?
C17 C18 1.386(11) . ?
C18 C19 1.406(10) . ?
C20 C21 1.397(9) . ?
C20 C25 1.414(9) . ?
C21 C22 1.395(9) . ?
C22 C23 1.377(11) . ?
C23 C24 1.377(11) . ?
C24 C25 1.395(8) . ?
C26 C27 1.388(8) . ?
C26 C31 1.396(9) . ?
C27 C28 1.383(9) . ?
C28 C29 1.400(11) . ?
C29 C30 1.366(10) . ?
C30 C31 1.387(9) . ?
C32 C33 1.385(9) . ?
C32 C37 1.396(8) . ?
C33 C34 1.395(8) . ?
C34 C35 1.386(10) . ?
C35 C36 1.375(11) . ?
C36 C37 1.388(9) . ?
C38 C43 1.399(8) . ?
C38 C39 1.407(8) . ?
C39 C40 1.384(9) . ?
C40 C41 1.376(10) . ?
C41 C42 1.402(10) . ?
C42 C43 1.364(9) . ?
C44 C49 1.383(8) . ?
C44 C45 1.411(8) . ?
C45 C46 1.372(9) . ?
C46 C47 1.375(9) . ?
C47 C48 1.381(9) . ?
C48 C49 1.383(9) . ?
