#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:37:02 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179338 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/35/4323522.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_4323522
loop_
_publ_author_name
'Donald J. Darensbourg'
'Jennifer D. Draper'
'Joseph H. Reibenspies'
_publ_section_title
;
 Amino Acid Complexes of Metal Carbonyls: Mechanistic Aspects of the
 CO-Labilizing Ability of Glycinate Ligands in Zero-Valent Chromium and
 Tungsten Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3648
_journal_page_last               3656
_journal_paper_doi               10.1021/ic961344m
_journal_volume                  36
_journal_year                    1997
_chemical_formula_sum            'C18 H32 N2 O6 W'
_chemical_formula_weight         556.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 110.050(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.976(2)
_cell_length_b                   11.745(2)
_cell_length_c                   16.646(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2199.5(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2711
_diffrn_reflns_theta_max         60.05
_diffrn_reflns_theta_min         2.83
_exptl_absorpt_coefficient_mu    10.022
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.069
_refine_diff_density_min         -2.693
_refine_diff_density_rms         0.274
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_coef       0.00160(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.100
_refine_ls_goodness_of_fit_obs   0.926
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         2520
_refine_ls_number_restraints     703
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      0.816
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_obs          0.0582
_refine_ls_shift/esd_max         0.487
_refine_ls_shift/esd_mean        0.040
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0430P)²+103.1920P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1808
_refine_ls_wR_factor_obs         0.1368
_reflns_number_observed          2375
_reflns_number_total             2527
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic961344m_4.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0430P)^2^+103.1920P] 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^)+(0.0430P)^2^+103.1920P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4323522
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.93414(12) 0.00001(11) 0.74043(8) 0.0349(5) Uani 1 d U .
W2 W 0.45905(12) -0.33699(11) 0.75913(8) 0.0360(5) Uani 1 d U .
O1 O 0.7832(20) 0.2003(19) 0.6290(14) 0.055(5) Uani 1 d U .
O2 O 1.0614(20) -0.1605(20) 0.8979(12) 0.050(4) Uani 1 d U .
O3 O 1.0235(19) 0.1900(20) 0.8798(13) 0.049(4) Uani 1 d U .
O4 O 0.7100(18) -0.0273(20) 0.7916(13) 0.049(4) Uani 1 d U .
O5 O 1.0831(15) 0.0030(27) 0.6935(11) 0.037(2) Uani 1 d U .
O6 O 1.1962(17) -0.0968(18) 0.6385(12) 0.040(3) Uani 1 d U .
O11 O 0.3121(19) -0.5222(20) 0.6227(14) 0.053(5) Uani 1 d U .
O12 O 0.5898(20) -0.1959(20) 0.9250(13) 0.051(4) Uani 1 d U .
O13 O 0.5344(21) -0.5440(20) 0.8844(15) 0.056(5) Uani 1 d U .
O14 O 0.2275(17) -0.3333(25) 0.8027(12) 0.051(4) Uani 1 d U .
O15 O 0.6861(17) -0.2679(19) 0.6175(13) 0.043(3) Uani 1 d U .
O16 O 0.6107(15) -0.3321(27) 0.7154(11) 0.038(2) Uani 1 d U .
N1 N 0.8929(20) -0.1301(21) 0.6294(14) 0.034(3) Uani 1 d U .
H1A H 0.8478(20) -0.1892(21) 0.6379(14) 0.041 Uiso 1 calc R .
H1B H 0.8519(20) -0.0957(21) 0.5781(14) 0.041 Uiso 1 calc R .
N2 N 0.4273(21) -0.1890(22) 0.6661(15) 0.037(2) Uani 1 d U .
H2A H 0.3472(21) -0.1760(22) 0.6401(15) 0.044 Uiso 1 calc R .
H2B H 0.4622(21) -0.1237(22) 0.6941(15) 0.044 Uiso 1 calc R .
N3 N 0.8963(30) -0.4935(42) 0.8524(22) 0.086(5) Uani 1 d U .
N4 N 1.3903(24) 0.1416(27) 0.8406(17) 0.056(3) Uani 1 d U .
C1 C 0.8445(29) 0.1166(29) 0.6655(20) 0.042(4) Uani 1 d U .
C2 C 1.0164(30) -0.1139(29) 0.8359(20) 0.042(4) Uani 1 d U .
C3 C 0.9883(29) 0.1051(29) 0.8239(20) 0.040(4) Uani 1 d U .
C4 C 0.7997(24) -0.0095(39) 0.7741(16) 0.039(4) Uani 1 d U .
C5 C 1.1041(27) -0.0875(28) 0.6534(19) 0.036(2) Uani 1 d U .
C6 C 1.0122(24) -0.1728(27) 0.6298(17) 0.035(2) Uani 1 d U .
H6A H 1.0375(24) -0.2325(27) 0.6753(17) 0.042 Uiso 1 calc R .
C7 C 0.9874(26) -0.2390(27) 0.5391(18) 0.036(3) Uani 1 d U .
C8 C 1.0987(24) -0.3173(28) 0.5524(17) 0.040(4) Uani 1 d U .
H8A H 1.1707(24) -0.2704(28) 0.5688(17) 0.060 Uiso 1 calc R .
H8B H 1.0899(24) -0.3575(28) 0.4990(17) 0.060 Uiso 1 calc R .
H8C H 1.1048(24) -0.3728(28) 0.5976(17) 0.060 Uiso 1 calc R .
C9 C 0.9778(26) -0.1535(29) 0.4685(17) 0.039(4) Uani 1 d U .
H9A H 1.0489(26) -0.1053(29) 0.4853(17) 0.058 Uiso 1 calc R .
H9B H 0.9072(26) -0.1058(29) 0.4591(17) 0.058 Uiso 1 calc R .
H9C H 0.9710(26) -0.1942(29) 0.4157(17) 0.058 Uiso 1 calc R .
C10 C 0.8801(24) -0.3124(27) 0.5143(17) 0.038(4) Uani 1 d U .
H10A H 0.8868(24) -0.3673(27) 0.5601(17) 0.058 Uiso 1 calc R .
H10B H 0.8732(24) -0.3533(27) 0.4615(17) 0.058 Uiso 1 calc R .
H10C H 0.8094(24) -0.2650(27) 0.5050(17) 0.058 Uiso 1 calc R .
C11 C 0.3710(30) -0.4550(30) 0.6670(21) 0.043(4) Uani 1 d U .
C12 C 0.5323(29) -0.2531(29) 0.8525(20) 0.042(3) Uani 1 d U .
C13 C 0.5082(30) -0.4706(29) 0.8420(21) 0.048(4) Uani 1 d U .
C14 C 0.3198(26) -0.3275(43) 0.7886(17) 0.042(3) Uani 1 d U .
C15 C 0.6009(26) -0.2772(27) 0.6465(19) 0.038(2) Uani 1 d U .
C16 C 0.4817(26) -0.2223(28) 0.6019(18) 0.037(2) Uani 1 d U .
H16A H 0.4298(26) -0.2839(28) 0.5669(18) 0.045 Uiso 1 calc R .
C17 C 0.4778(26) -0.1201(27) 0.5351(19) 0.037(3) Uani 1 d U .
C18 C 0.5672(25) -0.0264(27) 0.5758(19) 0.041(4) Uani 1 d U .
H18A H 0.5518(25) 0.0040(27) 0.6258(19) 0.061 Uiso 1 calc R .
H18B H 0.5594(25) 0.0347(27) 0.5341(19) 0.061 Uiso 1 calc R .
H18C H 0.6479(25) -0.0577(27) 0.5935(19) 0.061 Uiso 1 calc R .
C19 C 0.3507(24) -0.0631(25) 0.5022(16) 0.030(4) Uani 1 d U .
H19A H 0.2906(24) -0.1211(25) 0.4754(16) 0.045 Uiso 1 calc R .
H19B H 0.3487(24) -0.0040(25) 0.4601(16) 0.045 Uiso 1 calc R .
H19C H 0.3340(24) -0.0288(25) 0.5505(16) 0.045 Uiso 1 calc R .
C20 C 0.5020(26) -0.1681(29) 0.4558(18) 0.039(4) Uani 1 d U .
H20A H 0.4445(26) -0.2284(29) 0.4296(18) 0.058 Uiso 1 calc R .
H20B H 0.5827(26) -0.1994(29) 0.4735(18) 0.058 Uiso 1 calc R .
H20C H 0.4942(26) -0.1069(29) 0.4143(18) 0.058 Uiso 1 calc R .
C21 C 0.9579(41) -0.5358(43) 0.7881(29) 0.088(5) Uani 1 d U .
H21A H 1.0335(41) -0.4932(43) 0.8020(29) 0.105 Uiso 1 calc R .
H21B H 0.9794(41) -0.6166(43) 0.8021(29) 0.105 Uiso 1 calc R .
C22 C 0.9061(42) -0.5303(43) 0.7056(28) 0.094(6) Uani 1 d U .
H22A H 0.9595(42) -0.5607(43) 0.6775(28) 0.140 Uiso 1 calc R .
H22B H 0.8871(42) -0.4508(43) 0.6885(28) 0.140 Uiso 1 calc R .
H22C H 0.8327(42) -0.5752(43) 0.6886(28) 0.140 Uiso 1 calc R .
C23 C 0.7802(42) -0.5492(41) 0.8330(32) 0.088(5) Uani 1 d U .
H23A H 0.7428(42) -0.5156(41) 0.8722(32) 0.106 Uiso 1 calc R .
H23B H 0.7312(42) -0.5252(41) 0.7745(32) 0.106 Uiso 1 calc R .
C24 C 0.7676(42) -0.6631(44) 0.8364(31) 0.090(6) Uani 1 d U .
H24A H 0.6832(42) -0.6820(44) 0.8214(31) 0.135 Uiso 1 calc R .
H24B H 0.8114(42) -0.6903(44) 0.8943(31) 0.135 Uiso 1 calc R .
H24C H 0.7991(42) -0.6999(44) 0.7957(31) 0.135 Uiso 1 calc R .
C25 C 0.8796(42) -0.3647(42) 0.8374(29) 0.087(5) Uani 1 d U .
H25A H 0.8205(42) -0.3515(42) 0.7798(29) 0.105 Uiso 1 calc R .
H25B H 0.9559(42) -0.3312(42) 0.8384(29) 0.105 Uiso 1 calc R .
C26 C 0.8380(39) -0.3020(43) 0.9040(28) 0.089(6) Uani 1 d U .
H26A H 0.8295(39) -0.2205(43) 0.8904(28) 0.134 Uiso 1 calc R .
H26B H 0.8969(39) -0.3127(43) 0.9612(28) 0.134 Uiso 1 calc R .
H26C H 0.7613(39) -0.3329(43) 0.9025(28) 0.134 Uiso 1 calc R .
C27 C 0.9790(37) -0.5276(42) 0.9420(27) 0.087(5) Uani 1 d U .
H27A H 0.9949(37) -0.6104(42) 0.9430(27) 0.104 Uiso 1 calc R .
H27B H 0.9391(37) -0.5118(42) 0.9839(27) 0.104 Uiso 1 calc R .
C28 C 1.0988(37) -0.4618(44) 0.9684(28) 0.089(7) Uani 1 d U .
H28A H 1.1493(37) -0.4859(44) 1.0257(28) 0.134 Uiso 1 calc R .
H28B H 1.0835(37) -0.3799(44) 0.9686(28) 0.134 Uiso 1 calc R .
H28C H 1.1392(37) -0.4783(44) 0.9275(28) 0.134 Uiso 1 calc R .
C29 C 1.3757(30) 0.0120(38) 0.8296(21) 0.058(4) Uani 1 d U .
H29A H 1.3199(30) -0.0045(38) 0.7713(21) 0.070 Uiso 1 calc R .
H29B H 1.4535(30) -0.0218(38) 0.8345(21) 0.070 Uiso 1 calc R .
C30 C 1.3310(33) -0.0437(34) 0.8928(23) 0.062(5) Uani 1 d U .
H30A H 1.3239(33) -0.1258(34) 0.8821(23) 0.093 Uiso 1 calc R .
H30B H 1.2529(33) -0.0123(34) 0.8874(23) 0.093 Uiso 1 calc R .
H30C H 1.3866(33) -0.0295(34) 0.9507(23) 0.093 Uiso 1 calc R .
C31 C 1.2720(30) 0.1914(33) 0.8294(23) 0.058(4) Uani 1 d U .
H31A H 1.2501(30) 0.1727(33) 0.8801(23) 0.070 Uiso 1 calc R .
H31B H 1.2121(30) 0.1562(33) 0.7789(23) 0.070 Uiso 1 calc R .
C32 C 1.2685(34) 0.3191(35) 0.8178(26) 0.065(5) Uani 1 d U .
H32A H 1.1886(34) 0.3472(35) 0.8108(26) 0.097 Uiso 1 calc R .
H32B H 1.2882(34) 0.3381(35) 0.7669(26) 0.097 Uiso 1 calc R .
H32C H 1.3263(34) 0.3546(35) 0.8682(26) 0.097 Uiso 1 calc R .
C33 C 1.4420(29) 0.1768(40) 0.7788(20) 0.057(4) Uani 1 d U .
H33A H 1.5138(29) 0.1302(40) 0.7868(20) 0.068 Uiso 1 calc R .
H33B H 1.4680(29) 0.2569(40) 0.7908(20) 0.068 Uiso 1 calc R .
C34 C 1.3620(31) 0.1682(40) 0.6854(20) 0.063(5) Uani 1 d U .
H34A H 1.4057(31) 0.1940(40) 0.6486(20) 0.094 Uiso 1 calc R .
H34B H 1.2916(31) 0.2160(40) 0.6758(20) 0.094 Uiso 1 calc R .
H34C H 1.3373(31) 0.0888(40) 0.6718(20) 0.094 Uiso 1 calc R .
C35 C 1.4777(28) 0.1659(39) 0.9299(20) 0.059(4) Uani 1 d U .
H35A H 1.4851(28) 0.2497(39) 0.9350(20) 0.070 Uiso 1 calc R .
H35B H 1.4383(28) 0.1411(39) 0.9704(20) 0.070 Uiso 1 calc R .
C36 C 1.5947(31) 0.1221(36) 0.9616(23) 0.063(6) Uani 1 d U .
H36A H 1.6340(31) 0.1486(36) 1.0205(23) 0.095 Uiso 1 calc R .
H36B H 1.6393(31) 0.1488(36) 0.9257(23) 0.095 Uiso 1 calc R .
H36C H 1.5920(31) 0.0387(36) 0.9608(23) 0.095 Uiso 1 calc R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
C3 W1 C4 86.0(15) . . ?
C3 W1 C1 89.2(15) . . ?
C4 W1 C1 83.7(15) . . ?
C3 W1 C2 84.2(12) . . ?
C4 W1 C2 87.9(14) . . ?
C1 W1 C2 169.6(13) . . ?
C3 W1 O5 98.2(12) . . ?
C4 W1 O5 175.8(13) . . ?
C1 W1 O5 95.7(12) . . ?
C2 W1 O5 93.1(11) . . ?
C3 W1 N1 170.8(12) . . ?
C4 W1 N1 103.2(13) . . ?
C1 W1 N1 91.9(11) . . ?
C2 W1 N1 95.9(11) . . ?
O5 W1 N1 72.7(9) . . ?
C12 W2 C14 87.5(15) . . ?
C12 W2 C13 83.9(14) . . ?
C14 W2 C13 86.9(16) . . ?
C12 W2 C11 169.7(14) . . ?
C14 W2 C11 87.8(15) . . ?
C13 W2 C11 86.7(14) . . ?
C12 W2 O16 93.4(12) . . ?
C14 W2 O16 173.5(16) . . ?
C13 W2 O16 99.6(12) . . ?
C11 W2 O16 92.3(11) . . ?
C12 W2 N2 95.1(12) . . ?
C14 W2 N2 100.1(14) . . ?
C13 W2 N2 172.9(12) . . ?
C11 W2 N2 94.8(11) . . ?
O16 W2 N2 73.5(9) . . ?
C5 O5 W1 119.2(21) . . ?
C15 O16 W2 118.7(18) . . ?
C6 N1 W1 105.8(15) . . ?
C16 N2 W2 106.1(18) . . ?
C23 N3 C27 110.2(37) . . ?
C23 N3 C25 110.0(37) . . ?
C27 N3 C25 114.8(38) . . ?
C23 N3 C21 109.9(37) . . ?
C27 N3 C21 106.3(34) . . ?
C25 N3 C21 105.4(36) . . ?
C33 N4 C31 115.1(29) . . ?
C33 N4 C35 109.0(26) . . ?
C31 N4 C35 110.9(27) . . ?
C33 N4 C29 105.0(30) . . ?
C31 N4 C29 108.1(27) . . ?
C35 N4 C29 108.3(28) . . ?
O1 C1 W1 169.1(26) . . ?
O2 C2 W1 167.5(28) . . ?
O3 C3 W1 174.6(26) . . ?
O4 C4 W1 172.9(35) . . ?
O6 C5 O5 121.2(28) . . ?
O6 C5 C6 123.1(29) . . ?
O5 C5 C6 115.8(25) . . ?
C5 C6 N1 113.8(26) . . ?
C5 C6 C7 117.6(24) . . ?
N1 C6 C7 106.4(21) . . ?
C10 C7 C9 109.9(23) . . ?
C10 C7 C8 108.1(26) . . ?
C9 C7 C8 109.3(24) . . ?
C10 C7 C6 113.6(23) . . ?
C9 C7 C6 110.0(25) . . ?
C8 C7 C6 105.8(22) . . ?
O11 C11 W2 170.3(28) . . ?
O12 C12 W2 176.6(26) . . ?
O13 C13 W2 178.0(31) . . ?
O14 C14 W2 172.5(39) . . ?
O15 C15 O16 122.8(26) . . ?
O15 C15 C16 121.4(26) . . ?
O16 C15 C16 115.8(25) . . ?
N2 C16 C15 109.5(23) . . ?
N2 C16 C17 112.4(24) . . ?
C15 C16 C17 116.9(24) . . ?
C18 C17 C20 109.5(24) . . ?
C18 C17 C19 107.2(25) . . ?
C20 C17 C19 107.3(22) . . ?
C18 C17 C16 112.3(24) . . ?
C20 C17 C16 110.1(25) . . ?
C19 C17 C16 110.4(22) . . ?
C22 C21 N3 122.5(42) . . ?
C24 C23 N3 122.9(47) . . ?
N3 C25 C26 114.1(39) . . ?
N3 C27 C28 111.8(37) . . ?
C30 C29 N4 113.9(31) . . ?
N4 C31 C32 113.0(32) . . ?
N4 C33 C34 116.0(29) . . ?
C36 C35 N4 123.9(32) . . ?
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
W1 C3 1.81(3) . ?
W1 C4 1.88(3) . ?
W1 C1 1.91(3) . ?
W1 C2 2.05(3) . ?
W1 O5 2.18(2) . ?
W1 N1 2.32(2) . ?
W2 C12 1.79(3) . ?
W2 C14 1.90(3) . ?
W2 C13 2.04(3) . ?
W2 C11 2.07(3) . ?
W2 O16 2.18(2) . ?
W2 N2 2.27(2) . ?
O1 C1 1.25(4) . ?
O2 C2 1.13(4) . ?
O3 C3 1.33(4) . ?
O4 C4 1.22(3) . ?
O5 C5 1.33(4) . ?
O6 C5 1.21(3) . ?
O11 C11 1.14(4) . ?
O12 C12 1.35(4) . ?
O13 C13 1.09(3) . ?
O14 C14 1.21(3) . ?
O15 C15 1.27(3) . ?
O16 C15 1.28(4) . ?
N1 C6 1.51(4) . ?
N2 C16 1.48(4) . ?
N3 C23 1.47(5) . ?
N3 C27 1.53(5) . ?
N3 C25 1.54(6) . ?
N3 C21 1.57(5) . ?
N4 C33 1.43(4) . ?
N4 C31 1.48(4) . ?
N4 C35 1.52(4) . ?
N4 C29 1.54(5) . ?
C5 C6 1.44(4) . ?
C6 C7 1.63(4) . ?
C7 C10 1.48(4) . ?
C7 C9 1.52(4) . ?
C7 C8 1.57(4) . ?
C15 C16 1.51(4) . ?
C16 C17 1.63(4) . ?
C17 C18 1.52(4) . ?
C17 C20 1.55(4) . ?
C17 C19 1.58(4) . ?
C21 C22 1.30(5) . ?
C23 C24 1.35(6) . ?
C25 C26 1.55(6) . ?
C27 C28 1.55(6) . ?
C29 C30 1.49(5) . ?
C31 C32 1.51(5) . ?
C33 C34 1.52(4) . ?
C35 C36 1.41(5) . ?
