#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/06/7010656.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_7010656
loop_
_publ_author_name
'Emeleus, Lucy C.'
'Cupertino, Domenico C.'
'Harris, Steven G.'
'Owens, Susan'
'Parsons, Simon'
'Swart, Ronald M.'
'Tasker, Peter A.'
'White, David J.'
_publ_section_title
;
 Diazopyrazolones as weak solvent extractants for copper from ammonia
 leach solutions †
;
_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1239
_journal_paper_doi               10.1039/b101780m
_journal_year                    2001
_chemical_formula_moiety         '[Zn(C20H21N4O1)2]'
_chemical_formula_sum            'C40 H42 N8 O2 Zn'
_chemical_formula_weight         732.19
_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.737(16)
_cell_angle_beta                 95.127(16)
_cell_angle_gamma                113.635(14)
_cell_formula_units_Z            2
_cell_length_a                   12.280(5)
_cell_length_b                   13.615(5)
_cell_length_c                   14.172(5)
_cell_measurement_reflns_used    42
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     1896.2(13)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    DIRDIF
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_method       Omega-theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0294
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8714
_diffrn_reflns_theta_full        70.10
_diffrn_reflns_theta_max         70.10
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_T_max  0.7963
_exptl_absorpt_correction_T_min  0.6969
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    'Riding or rotating rigid group (Me)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0691P)²+0.1602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.1003
_reflns_number_gt                5714
_reflns_number_total             6740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b101780m.txt
_cod_data_source_block           le214a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

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

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geometric' was changed to
'geom'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1896.2(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010656
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_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
Zn1 Zn 0.02507(2) 0.28910(2) 0.17647(2) 0.02726(10) Uani 1 1 d . . .
N1A N -0.09584(15) 0.50856(14) 0.12666(13) 0.0288(3) Uani 1 1 d . . .
C11A C -0.16049(18) 0.47083(17) 0.01996(16) 0.0281(4) Uani 1 1 d . . .
C12A C -0.2215(2) 0.5324(2) 0.00450(18) 0.0380(5) Uani 1 1 d . . .
H12A H -0.2212 0.5968 0.0641 0.046 Uiso 1 1 calc R . .
C13A C -0.2824(2) 0.4983(2) -0.09896(19) 0.0451(6) Uani 1 1 d . . .
H13A H -0.3237 0.5399 -0.1094 0.054 Uiso 1 1 calc R . .
C14A C -0.2837(2) 0.4039(2) -0.18740(18) 0.0403(5) Uani 1 1 d . . .
H14A H -0.3250 0.3815 -0.2577 0.048 Uiso 1 1 calc R . .
C15A C -0.2235(2) 0.3427(2) -0.17129(17) 0.0354(5) Uani 1 1 d . . .
H15A H -0.2247 0.2778 -0.2311 0.043 Uiso 1 1 calc R . .
C16A C -0.16169(19) 0.37556(19) -0.06837(17) 0.0333(4) Uani 1 1 d . . .
H16A H -0.1207 0.3336 -0.0583 0.040 Uiso 1 1 calc R . .
N2A N -0.07164(17) 0.62314(15) 0.20975(15) 0.0354(4) Uani 1 1 d . . .
C3A C -0.0094(2) 0.63670(19) 0.29742(17) 0.0341(4) Uani 1 1 d . . .
C31A C 0.0335(3) 0.7478(2) 0.4037(2) 0.0511(6) Uani 1 1 d . . .
H31A H 0.1233 0.7865 0.4329 0.077 Uiso 1 1 calc R . .
H31B H -0.0058 0.7247 0.4532 0.077 Uiso 1 1 calc R . .
H31C H 0.0110 0.8046 0.3942 0.077 Uiso 1 1 calc R . .
C4A C 0.01064(18) 0.53419(17) 0.27697(16) 0.0288(4) Uani 1 1 d . . .
N41A N 0.07457(15) 0.52782(15) 0.35411(13) 0.0290(4) Uani 1 1 d . . .
N42A N 0.09221(15) 0.43360(15) 0.32715(13) 0.0278(3) Uani 1 1 d . . .
C43A C 0.15837(18) 0.43579(18) 0.41668(16) 0.0286(4) Uani 1 1 d . . .
C44A C 0.1732(2) 0.5100(2) 0.52306(17) 0.0349(5) Uani 1 1 d . . .
H44A H 0.1366 0.5613 0.5396 0.042 Uiso 1 1 calc R . .
C45A C 0.2419(2) 0.5094(2) 0.60562(17) 0.0357(5) Uani 1 1 d . . .
H45A H 0.2507 0.5603 0.6776 0.043 Uiso 1 1 calc R . .
C46A C 0.2982(2) 0.4354(2) 0.58505(17) 0.0348(5) Uani 1 1 d . . .
C49A C 0.3856(2) 0.4425(2) 0.67439(18) 0.0447(6) Uani 1 1 d . . .
C50A C 0.5166(3) 0.4910(3) 0.6617(2) 0.0667(9) Uani 1 1 d . . .
H50A H 0.5738 0.4958 0.7173 0.100 Uiso 1 1 calc R . .
H50B H 0.5440 0.5718 0.6687 0.100 Uiso 1 1 calc R . .
H50C H 0.5149 0.4362 0.5911 0.100 Uiso 1 1 calc R . .
C51A C 0.3416(3) 0.3144(3) 0.6634(3) 0.0723(9) Uani 1 1 d . . .
H51A H 0.3984 0.3191 0.7193 0.108 Uiso 1 1 calc R . .
H51B H 0.3401 0.2595 0.5930 0.108 Uiso 1 1 calc R . .
H51C H 0.2586 0.2838 0.6712 0.108 Uiso 1 1 calc R . .
C52A C 0.3910(3) 0.5271(3) 0.78736(19) 0.0584(7) Uani 1 1 d . . .
H52A H 0.4459 0.5270 0.8409 0.088 Uiso 1 1 calc R . .
H52B H 0.3081 0.4987 0.7956 0.088 Uiso 1 1 calc R . .
H52C H 0.4224 0.6095 0.7974 0.088 Uiso 1 1 calc R . .
C47A C 0.2779(2) 0.3585(2) 0.47746(18) 0.0461(6) Uani 1 1 d . . .
H47A H 0.3121 0.3052 0.4607 0.055 Uiso 1 1 calc R . .
C48A C 0.2094(2) 0.3574(2) 0.39408(17) 0.0403(5) Uani 1 1 d . . .
H48A H 0.1972 0.3036 0.3220 0.048 Uiso 1 1 calc R . .
C5A C -0.04632(18) 0.45323(17) 0.16397(16) 0.0264(4) Uani 1 1 d . . .
O5A O -0.05404(13) 0.34928(12) 0.10529(11) 0.0298(3) Uani 1 1 d . . .
N1B N 0.21371(16) 0.09869(15) 0.06783(14) 0.0302(4) Uani 1 1 d . . .
C11B C 0.30872(19) 0.14293(18) 0.02236(16) 0.0319(4) Uani 1 1 d . . .
C12B C 0.4039(2) 0.1125(2) 0.0244(2) 0.0421(5) Uani 1 1 d . . .
H12B H 0.4054 0.0637 0.0556 0.051 Uiso 1 1 calc R . .
C13B C 0.4964(2) 0.1545(2) -0.0199(2) 0.0519(6) Uani 1 1 d . . .
H13B H 0.5605 0.1335 -0.0193 0.062 Uiso 1 1 calc R . .
C14B C 0.4954(2) 0.2272(2) -0.0652(2) 0.0516(6) Uani 1 1 d . . .
H14B H 0.5593 0.2566 -0.0943 0.062 Uiso 1 1 calc R . .
C15B C 0.4001(2) 0.2561(2) -0.0675(2) 0.0472(6) Uani 1 1 d . . .
H15B H 0.3988 0.3048 -0.0989 0.057 Uiso 1 1 calc R . .
C16B C 0.3061(2) 0.2143(2) -0.02389(17) 0.0370(5) Uani 1 1 d . . .
H16B H 0.2413 0.2343 -0.0258 0.044 Uiso 1 1 calc R . .
N2B N 0.19378(17) -0.00477(16) 0.07941(15) 0.0356(4) Uani 1 1 d . . .
C3B C 0.10391(19) -0.02458(19) 0.12344(17) 0.0326(4) Uani 1 1 d . . .
C31B C 0.0571(2) -0.1268(2) 0.1496(2) 0.0470(6) Uani 1 1 d . . .
H31D H -0.0070 -0.2005 0.0869 0.070 Uiso 1 1 calc R . .
H31E H 0.0224 -0.1061 0.2091 0.070 Uiso 1 1 calc R . .
H31F H 0.1253 -0.1402 0.1700 0.070 Uiso 1 1 calc R . .
C4B C 0.06109(18) 0.06334(17) 0.14227(16) 0.0278(4) Uani 1 1 d . . .
N41B N -0.03583(15) 0.05898(14) 0.18137(13) 0.0282(3) Uani 1 1 d . . .
N42B N -0.07042(15) 0.13983(14) 0.19156(13) 0.0275(3) Uani 1 1 d . . .
C43B C -0.17385(18) 0.12735(17) 0.23311(16) 0.0287(4) Uani 1 1 d . . .
C44B C -0.2408(2) 0.1828(2) 0.21501(19) 0.0366(5) Uani 1 1 d . . .
H44B H -0.2184 0.2248 0.1752 0.044 Uiso 1 1 calc R . .
C45B C -0.3407(2) 0.1762(2) 0.25559(19) 0.0390(5) Uani 1 1 d . . .
H45B H -0.3864 0.2125 0.2412 0.047 Uiso 1 1 calc R . .
C46B C -0.3747(2) 0.11768(19) 0.31661(17) 0.0359(5) Uani 1 1 d . . .
C49B C -0.4812(2) 0.1135(2) 0.3662(2) 0.0471(6) Uani 1 1 d . . .
C50B C -0.5428(3) 0.1819(3) 0.3414(3) 0.0660(8) Uani 1 1 d . . .
H50D H -0.4833 0.2682 0.3756 0.099 Uiso 1 1 calc R . .
H50E H -0.6140 0.1708 0.3689 0.099 Uiso 1 1 calc R . .
H50F H -0.5703 0.1499 0.2639 0.099 Uiso 1 1 calc R . .
C51B C -0.5811(3) -0.0197(3) 0.3201(3) 0.0704(9) Uani 1 1 d . . .
H51D H -0.6468 -0.0230 0.3540 0.106 Uiso 1 1 calc R . .
H51E H -0.5443 -0.0653 0.3341 0.106 Uiso 1 1 calc R . .
H51F H -0.6158 -0.0551 0.2427 0.106 Uiso 1 1 calc R . .
C52B C -0.4296(3) 0.1721(3) 0.4892(2) 0.0735(9) Uani 1 1 d . . .
H52D H -0.3671 0.2568 0.5179 0.110 Uiso 1 1 calc R . .
H52E H -0.3924 0.1283 0.5063 0.110 Uiso 1 1 calc R . .
H52F H -0.4969 0.1684 0.5211 0.110 Uiso 1 1 calc R . .
C47B C -0.3069(2) 0.0613(2) 0.33225(19) 0.0417(5) Uani 1 1 d . . .
H47B H -0.3293 0.0191 0.3719 0.050 Uiso 1 1 calc R . .
C48B C -0.2083(2) 0.0654(2) 0.29170(18) 0.0382(5) Uani 1 1 d . . .
H48B H -0.1646 0.0264 0.3037 0.046 Uiso 1 1 calc R . .
C5B C 0.13599(18) 0.14248(17) 0.10567(15) 0.0264(4) Uani 1 1 d . . .
O5B O 0.13787(13) 0.23886(12) 0.10792(11) 0.0306(3) Uani 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 0.0181 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'
Zn Zn -1.5491 0.6778 '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
O5A Zn1 O5B 114.46(6) . . ?
O5A Zn1 N42B 123.16(7) . . ?
O5B Zn1 N42B 97.33(6) . . ?
O5A Zn1 N42A 97.21(7) . . ?
O5B Zn1 N42A 120.08(7) . . ?
N42B Zn1 N42A 106.05(7) . . ?
C5A N1A N2A 111.88(16) . . ?
C5A N1A C11A 129.98(16) . . ?
N2A N1A C11A 118.08(15) . . ?
C16A C11A C12A 119.94(19) . . ?
C16A C11A N1A 121.07(17) . . ?
C12A C11A N1A 118.98(18) . . ?
C13A C12A C11A 119.5(2) . . ?
C12A C13A C14A 121.0(2) . . ?
C13A C14A C15A 119.2(2) . . ?
C16A C15A C14A 120.8(2) . . ?
C15A C16A C11A 119.59(19) . . ?
C3A N2A N1A 105.68(15) . . ?
N2A C3A C4A 111.76(18) . . ?
N2A C3A C31A 121.77(19) . . ?
C4A C3A C31A 126.47(19) . . ?
N41A C4A C5A 131.77(17) . . ?
N41A C4A C3A 122.96(18) . . ?
C5A C4A C3A 105.23(17) . . ?
N42A N41A C4A 118.59(16) . . ?
N41A N42A C43A 113.27(16) . . ?
N41A N42A Zn1 125.19(13) . . ?
C43A N42A Zn1 121.41(13) . . ?
C44A C43A C48A 118.82(18) . . ?
C44A C43A N42A 123.79(17) . . ?
C48A C43A N42A 117.39(18) . . ?
C43A C44A C45A 120.29(18) . . ?
C44A C45A C46A 121.86(19) . . ?
C47A C46A C45A 116.59(19) . . ?
C47A C46A C49A 120.35(19) . . ?
C45A C46A C49A 122.9(2) . . ?
C52A C49A C46A 112.67(19) . . ?
C52A C49A C50A 108.7(2) . . ?
C46A C49A C50A 107.93(19) . . ?
C52A C49A C51A 107.9(2) . . ?
C46A C49A C51A 109.8(2) . . ?
C50A C49A C51A 109.7(2) . . ?
C48A C47A C46A 122.4(2) . . ?
C47A C48A C43A 119.9(2) . . ?
O5A C5A N1A 124.49(18) . . ?
O5A C5A C4A 130.07(17) . . ?
N1A C5A C4A 105.44(16) . . ?
C5A O5A Zn1 117.11(12) . . ?
C5B N1B N2B 111.71(16) . . ?
C5B N1B C11B 129.74(17) . . ?
N2B N1B C11B 118.54(15) . . ?
C16B C11B C12B 120.4(2) . . ?
C16B C11B N1B 120.63(18) . . ?
C12B C11B N1B 119.00(19) . . ?
C13B C12B C11B 119.5(2) . . ?
C12B C13B C14B 120.5(2) . . ?
C15B C14B C13B 119.5(2) . . ?
C14B C15B C16B 120.8(2) . . ?
C11B C16B C15B 119.3(2) . . ?
C3B N2B N1B 105.92(15) . . ?
N2B C3B C4B 111.37(18) . . ?
N2B C3B C31B 121.79(18) . . ?
C4B C3B C31B 126.84(19) . . ?
N41B C4B C5B 131.34(17) . . ?
N41B C4B C3B 123.13(18) . . ?
C5B C4B C3B 105.43(17) . . ?
N42B N41B C4B 118.45(16) . . ?
N41B N42B C43B 114.26(16) . . ?
N41B N42B Zn1 125.03(13) . . ?
C43B N42B Zn1 119.94(12) . . ?
C48B C43B C44B 119.23(19) . . ?
C48B C43B N42B 123.32(18) . . ?
C44B C43B N42B 117.43(18) . . ?
C45B C44B C43B 120.1(2) . . ?
C46B C45B C44B 121.7(2) . . ?
C45B C46B C47B 117.0(2) . . ?
C45B C46B C49B 122.8(2) . . ?
C47B C46B C49B 120.3(2) . . ?
C51B C49B C50B 107.8(2) . . ?
C51B C49B C46B 109.2(2) . . ?
C50B C49B C46B 112.5(2) . . ?
C51B C49B C52B 110.0(3) . . ?
C50B C49B C52B 108.5(2) . . ?
C46B C49B C52B 109.0(2) . . ?
C48B C47B C46B 122.4(2) . . ?
C47B C48B C43B 119.6(2) . . ?
O5B C5B N1B 124.18(18) . . ?
O5B C5B C4B 130.22(17) . . ?
N1B C5B C4B 105.57(16) . . ?
C5B O5B Zn1 115.92(12) . . ?
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
Zn1 O5A 1.9394(14) . ?
Zn1 O5B 1.9483(14) . ?
Zn1 N42B 2.0087(18) . ?
Zn1 N42A 2.0281(18) . ?
N1A C5A 1.359(2) . ?
N1A N2A 1.413(2) . ?
N1A C11A 1.419(2) . ?
C11A C16A 1.387(3) . ?
C11A C12A 1.391(3) . ?
C12A C13A 1.379(3) . ?
C13A C14A 1.381(3) . ?
C14A C15A 1.382(3) . ?
C15A C16A 1.381(3) . ?
N2A C3A 1.302(3) . ?
C3A C4A 1.433(3) . ?
C3A C31A 1.490(3) . ?
C4A N41A 1.340(2) . ?
C4A C5A 1.425(3) . ?
N41A N42A 1.297(2) . ?
N42A C43A 1.427(2) . ?
C43A C44A 1.380(3) . ?
C43A C48A 1.390(3) . ?
C44A C45A 1.385(3) . ?
C45A C46A 1.391(3) . ?
C46A C47A 1.386(3) . ?
C46A C49A 1.530(3) . ?
C49A C52A 1.527(3) . ?
C49A C50A 1.533(4) . ?
C49A C51A 1.540(4) . ?
C47A C48A 1.379(3) . ?
C5A O5A 1.278(2) . ?
N1B C5B 1.358(2) . ?
N1B N2B 1.410(2) . ?
N1B C11B 1.422(3) . ?
C11B C16B 1.382(3) . ?
C11B C12B 1.390(3) . ?
C12B C13B 1.380(3) . ?
C13B C14B 1.382(4) . ?
C14B C15B 1.379(4) . ?
C15B C16B 1.386(3) . ?
N2B C3B 1.304(3) . ?
C3B C4B 1.433(3) . ?
C3B C31B 1.489(3) . ?
C4B N41B 1.347(3) . ?
C4B C5B 1.420(3) . ?
N41B N42B 1.293(2) . ?
N42B C43B 1.425(2) . ?
C43B C48B 1.386(3) . ?
C43B C44B 1.388(3) . ?
C44B C45B 1.386(3) . ?
C45B C46B 1.382(3) . ?
C46B C47B 1.396(3) . ?
C46B C49B 1.530(3) . ?
C49B C51B 1.529(4) . ?
C49B C50B 1.531(4) . ?
C49B C52B 1.534(4) . ?
C47B C48B 1.377(3) . ?
C5B O5B 1.291(2) . ?
