#------------------------------------------------------------------------------
#$Date: 2019-11-25 17:01:01 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241396 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/11/4131107.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_4131107
loop_
_publ_author_name
'Ruccolo, Serge'
'Sattler, Wesley'
'Rong, Yi'
'Parkin, Gerard'
_publ_section_title
;
 Modulation of Zn-C Bond Lengths Induced by Ligand Architecture in Zinc
 Carbatrane Compounds.
;
_journal_issue                   44
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14542
_journal_page_last               14545
_journal_paper_doi               10.1021/jacs.6b09250
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C17.5 H19.5 Cl N6 S3 Zn'
_chemical_formula_weight         510.89
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                72.5060(10)
_cell_angle_beta                 85.1020(10)
_cell_angle_gamma                62.5590(10)
_cell_formula_units_Z            4
_cell_length_a                   12.8684(12)
_cell_length_b                   13.0973(12)
_cell_length_c                   15.5044(14)
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.33
_cell_volume                     2207.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      170(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36021
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.655
_diffrn_reflns_theta_min         1.787
_exptl_absorpt_coefficient_mu    1.534
_exptl_absorpt_correction_T_max  0.9272
_exptl_absorpt_correction_T_min  0.7004
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             1046
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         13575
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0464
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0615P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1356
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8228
_reflns_number_total             13575
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            TSZNCLS10_3.cif
_cod_data_source_block           TSZNCLS10#3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_formula_sum        'C17.50 H19.50 Cl N6 S3 Zn'
_cod_database_code               4131107
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.700
_shelx_estimated_absorpt_t_max   0.927
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Zn1 Zn 0.31783(3) 0.38469(3) -0.06120(2) 0.02783(9) Uani 1 1 d . .
Zn2 Zn 0.18235(3) 0.13378(3) 0.55267(2) 0.02650(9) Uani 1 1 d . .
S1 S 0.21769(7) 0.37005(6) 0.15323(5) 0.03273(17) Uani 1 1 d . .
S2 S 0.33409(7) 0.13889(6) 0.11257(5) 0.03034(16) Uani 1 1 d . .
S3 S 0.47268(6) 0.25078(7) 0.14722(5) 0.03249(17) Uani 1 1 d . .
S21 S 0.03761(6) 0.25486(6) 0.33999(5) 0.02999(16) Uani 1 1 d . .
S22 S 0.17574(7) 0.36922(6) 0.37211(5) 0.03078(16) Uani 1 1 d . .
S23 S 0.29336(6) 0.13274(6) 0.34061(5) 0.03209(17) Uani 1 1 d . .
N11 N 0.16741(19) 0.50458(19) -0.02533(15) 0.0274(5) Uani 1 1 d . .
N12 N 0.0366(2) 0.5846(2) 0.06671(16) 0.0309(5) Uani 1 1 d . .
N21 N 0.3288(2) 0.2315(2) -0.07219(15) 0.0294(5) Uani 1 1 d . .
N22 N 0.3421(2) 0.0503(2) -0.02794(17) 0.0329(5) Uani 1 1 d . .
N31 N 0.4723(2) 0.3727(2) -0.03171(16) 0.0298(5) Uani 1 1 d . .
N32 N 0.6298(2) 0.3176(2) 0.05090(17) 0.0344(6) Uani 1 1 d . .
N211 N 0.02983(19) 0.1449(2) 0.52038(15) 0.0270(5) Uani 1 1 d . .
N212 N -0.1147(2) 0.1771(2) 0.43303(17) 0.0315(5) Uani 1 1 d . .
N221 N 0.1703(2) 0.2905(2) 0.55690(15) 0.0286(5) Uani 1 1 d . .
N222 N 0.1624(2) 0.4695(2) 0.50581(17) 0.0364(6) Uani 1 1 d . .
N231 N 0.32998(19) 0.0063(2) 0.52122(15) 0.0273(5) Uani 1 1 d . .
N232 N 0.4638(2) -0.0848(2) 0.43471(17) 0.0342(6) Uani 1 1 d . .
C1 C 0.3380(2) 0.2762(2) 0.10271(18) 0.0261(6) Uani 1 1 d . .
C2 C 0.1703(2) 0.2331(2) 0.38546(17) 0.0251(5) Uani 1 1 d . .
C11 C 0.1385(2) 0.4914(2) 0.05991(18) 0.0270(6) Uani 1 1 d . .
C13 C 0.0779(2) 0.6120(2) -0.0755(2) 0.0315(6) Uani 1 1 d . .
H11A H 0.0738 0.6454 -0.1393 0.038 Uiso 1 1 calc R U
C14 C -0.0020(3) 0.6613(3) -0.0201(2) 0.0357(7) Uani 1 1 d . .
H11B H -0.0720 0.7352 -0.0372 0.043 Uiso 1 1 calc R U
C16 C -0.0228(3) 0.5984(3) 0.1499(2) 0.0422(8) Uani 1 1 d . .
H11C H 0.0345 0.5771 0.1982 0.063 Uiso 1 1 calc R U
H11D H -0.0599 0.5451 0.1678 0.063 Uiso 1 1 calc R U
H11E H -0.0828 0.6821 0.1398 0.063 Uiso 1 1 calc R U
C21 C 0.3356(2) 0.1419(2) -0.00134(18) 0.0265(6) Uani 1 1 d . .
C23 C 0.3319(3) 0.1956(3) -0.1475(2) 0.0361(7) Uani 1 1 d . .
H12A H 0.3287 0.2420 -0.2085 0.043 Uiso 1 1 calc R U
C24 C 0.3399(3) 0.0841(3) -0.1213(2) 0.0392(7) Uani 1 1 d . .
H12B H 0.3435 0.0380 -0.1595 0.047 Uiso 1 1 calc R U
C26 C 0.3519(3) -0.0644(3) 0.0317(2) 0.0469(8) Uani 1 1 d . .
H12C H 0.4241 -0.1060 0.0709 0.070 Uiso 1 1 calc R U
H12D H 0.3540 -0.1146 -0.0049 0.070 Uiso 1 1 calc R U
H12E H 0.2841 -0.0494 0.0691 0.070 Uiso 1 1 calc R U
C31 C 0.5250(2) 0.3174(2) 0.05061(19) 0.0284(6) Uani 1 1 d . .
C33 C 0.5472(3) 0.4097(3) -0.0858(2) 0.0381(7) Uani 1 1 d . .
H13A H 0.5330 0.4515 -0.1488 0.046 Uiso 1 1 calc R U
C34 C 0.6431(3) 0.3773(3) -0.0355(2) 0.0417(8) Uani 1 1 d . .
H69A H 0.7077 0.3927 -0.0556 0.050 Uiso 1 1 calc R U
C36 C 0.7107(3) 0.2678(3) 0.1306(2) 0.0498(9) Uani 1 1 d . .
H13B H 0.7167 0.1893 0.1659 0.075 Uiso 1 1 calc R U
H13C H 0.6812 0.3227 0.1680 0.075 Uiso 1 1 calc R U
H13D H 0.7883 0.2583 0.1110 0.075 Uiso 1 1 calc R U
C40 C 0.0503(4) 0.9950(5) 0.1522(4) 0.166(4) Uani 1 1 d G .
H40A H -0.0168 1.0656 0.1208 0.200 Uiso 1 1 calc R U
C41 C 0.1293(6) 1.0040(4) 0.2017(4) 0.149(4) Uani 1 1 d G .
H41A H 0.1162 1.0807 0.2040 0.178 Uiso 1 1 calc R U
C42 C 0.2275(5) 0.9008(7) 0.2476(3) 0.148(3) Uani 1 1 d G .
H42A H 0.2815 0.9069 0.2814 0.178 Uiso 1 1 calc R U
C43 C 0.2467(4) 0.7887(4) 0.2442(3) 0.128(2) Uani 1 1 d G .
H43A H 0.3138 0.7181 0.2756 0.153 Uiso 1 1 calc R U
C44 C 0.1677(6) 0.7797(4) 0.1947(4) 0.128(2) Uani 1 1 d G .
H44A H 0.1808 0.7031 0.1924 0.153 Uiso 1 1 calc R U
C45 C 0.0695(5) 0.8829(7) 0.1488(3) 0.171(4) Uani 1 1 d G .
H45A H 0.0155 0.8768 0.1150 0.205 Uiso 1 1 calc R U
C50 C 0.5704(4) 0.4404(2) 0.4428(2) 0.1182(16) Uani 1 1 d D .
H50A H 0.6229 0.3955 0.4057 0.142 Uiso 1 1 calc R U
C51 C 0.5157(5) 0.5655(2) 0.4136(4) 0.1182(16) Uani 1 1 d D .
H51A H 0.5234 0.6099 0.3546 0.142 Uiso 1 1 calc R U
C52 C 0.4530(5) 0.6180(4) 0.4727(2) 0.151(3) Uani 1 1 d . .
H52A H 0.4206 0.7031 0.4567 0.181 Uiso 1 1 calc R U
C211 C -0.0164(2) 0.1888(2) 0.43622(18) 0.0269(6) Uani 1 1 d . .
C213 C -0.0432(3) 0.1039(2) 0.5735(2) 0.0340(7) Uani 1 1 d . .
H21A H -0.0326 0.0681 0.6373 0.041 Uiso 1 1 calc R U
C214 C -0.1313(3) 0.1227(3) 0.5204(2) 0.0373(7) Uani 1 1 d . .
H21B H -0.1933 0.1024 0.5395 0.045 Uiso 1 1 calc R U
C216 C -0.1827(3) 0.2060(3) 0.3513(2) 0.0458(8) Uani 1 1 d . .
H21C H -0.2059 0.2897 0.3156 0.069 Uiso 1 1 calc R U
H21D H -0.2530 0.1953 0.3678 0.069 Uiso 1 1 calc R U
H21E H -0.1351 0.1524 0.3153 0.069 Uiso 1 1 calc R U
C221 C 0.1686(2) 0.3746(2) 0.48368(18) 0.0276(6) Uani 1 1 d . .
C223 C 0.1644(3) 0.3337(3) 0.6291(2) 0.0359(7) Uani 1 1 d . .
H22A H 0.1635 0.2924 0.6909 0.043 Uiso 1 1 calc R U
C224 C 0.1600(3) 0.4424(3) 0.5986(2) 0.0416(8) Uani 1 1 d . .
H22E H 0.1561 0.4917 0.6341 0.050 Uiso 1 1 calc R U
C226 C 0.1606(3) 0.5779(3) 0.4424(2) 0.0533(9) Uani 1 1 d . .
H22B H 0.0896 0.6208 0.4017 0.080 Uiso 1 1 calc R U
H22C H 0.2300 0.5558 0.4067 0.080 Uiso 1 1 calc R U
H22D H 0.1612 0.6302 0.4760 0.080 Uiso 1 1 calc R U
C231 C 0.3637(2) 0.0133(2) 0.43752(18) 0.0265(6) Uani 1 1 d . .
C233 C 0.4155(3) -0.1024(3) 0.5751(2) 0.0343(7) Uani 1 1 d . .
H23D H 0.4159 -0.1324 0.6390 0.041 Uiso 1 1 calc R U
C234 C 0.4967(3) -0.1581(3) 0.5233(2) 0.0389(7) Uani 1 1 d . .
H23E H 0.5644 -0.2338 0.5434 0.047 Uiso 1 1 calc R U
C236 C 0.5269(3) -0.1051(3) 0.3540(2) 0.0457(8) Uani 1 1 d . .
H23A H 0.4714 -0.0856 0.3050 0.068 Uiso 1 1 calc R U
H23B H 0.5857 -0.1897 0.3674 0.068 Uiso 1 1 calc R U
H23C H 0.5659 -0.0536 0.3354 0.068 Uiso 1 1 calc R U
Cl1 Cl 0.29483(7) 0.48569(7) -0.21702(5) 0.04174(19) Uani 1 1 d . .
Cl2 Cl 0.20140(7) 0.03977(7) 0.70939(5) 0.03893(18) 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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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_3
N31 Zn1 N21 113.82(9) .
N31 Zn1 N11 120.58(9) .
N21 Zn1 N11 119.83(9) .
N31 Zn1 Cl1 99.72(7) .
N21 Zn1 Cl1 96.83(7) .
N11 Zn1 Cl1 97.55(7) .
N31 Zn1 C1 81.80(9) .
N21 Zn1 C1 82.03(9) .
N11 Zn1 C1 82.07(9) .
Cl1 Zn1 C1 178.39(7) .
N211 Zn2 N221 113.63(9) .
N211 Zn2 N231 117.61(9) .
N221 Zn2 N231 122.28(9) .
N211 Zn2 Cl2 100.74(7) .
N221 Zn2 Cl2 97.84(7) .
N231 Zn2 Cl2 97.13(7) .
N211 Zn2 C2 81.54(9) .
N221 Zn2 C2 81.51(9) .
N231 Zn2 C2 81.41(9) .
Cl2 Zn2 C2 177.69(6) .
C11 S1 C1 102.15(13) .
C21 S2 C1 101.19(12) .
C31 S3 C1 100.94(13) .
C211 S21 C2 101.43(13) .
C221 S22 C2 101.67(13) .
C231 S23 C2 101.87(13) .
C11 N11 C13 105.8(2) .
C11 N11 Zn1 122.35(18) .
C13 N11 Zn1 131.87(19) .
C11 N12 C14 106.7(2) .
C11 N12 C16 125.9(2) .
C14 N12 C16 127.4(2) .
C21 N21 C23 106.5(2) .
C21 N21 Zn1 122.86(18) .
C23 N21 Zn1 130.7(2) .
C21 N22 C24 107.3(2) .
C21 N22 C26 126.0(3) .
C24 N22 C26 126.7(3) .
C31 N31 C33 106.2(2) .
C31 N31 Zn1 122.3(2) .
C33 N31 Zn1 131.4(2) .
C31 N32 C34 107.5(2) .
C31 N32 C36 125.5(3) .
C34 N32 C36 126.9(3) .
C211 N211 C213 106.2(2) .
C211 N211 Zn2 123.15(19) .
C213 N211 Zn2 130.50(19) .
C211 N212 C214 107.1(2) .
C211 N212 C216 125.8(3) .
C214 N212 C216 126.9(2) .
C221 N221 C223 106.2(2) .
C221 N221 Zn2 122.72(18) .
C223 N221 Zn2 131.1(2) .
C221 N222 C224 106.9(2) .
C221 N222 C226 125.7(3) .
C224 N222 C226 127.4(3) .
C231 N231 C233 105.3(2) .
C231 N231 Zn2 123.31(18) .
C233 N231 Zn2 131.4(2) .
C231 N232 C234 106.5(2) .
C231 N232 C236 125.9(3) .
C234 N232 C236 127.5(3) .
S3 C1 S1 111.18(14) .
S3 C1 S2 112.01(14) .
S1 C1 S2 111.31(15) .
S3 C1 Zn1 107.88(12) .
S1 C1 Zn1 107.06(11) .
S2 C1 Zn1 107.13(12) .
S22 C2 S21 113.14(14) .
S22 C2 S23 111.55(14) .
S21 C2 S23 110.89(14) .
S22 C2 Zn2 106.75(11) .
S21 C2 Zn2 107.15(12) .
S23 C2 Zn2 106.98(11) .
N11 C11 N12 111.1(2) .
N11 C11 S1 126.2(2) .
N12 C11 S1 122.7(2) .
C14 C13 N11 109.4(3) .
C13 C14 N12 107.0(2) .
N21 C21 N22 110.6(2) .
N21 C21 S2 126.3(2) .
N22 C21 S2 123.2(2) .
C24 C23 N21 109.3(3) .
C23 C24 N22 106.4(3) .
N31 C31 N32 110.2(3) .
N31 C31 S3 127.0(2) .
N32 C31 S3 122.8(2) .
C34 C33 N31 109.3(3) .
C33 C34 N32 106.8(3) .
C41 C40 C45 120.0 .
C42 C41 C40 120.0 .
C43 C42 C41 120.0 .
C44 C43 C42 120.0 .
C43 C44 C45 120.0 .
C44 C45 C40 120.0 .
C51 C50 C52 118.8(4) 2_666
C52 C51 C50 115.4(4) .
C51 C52 C50 125.5(4) 2_666
N211 C211 N212 110.7(2) .
N211 C211 S21 126.5(2) .
N212 C211 S21 122.8(2) .
C214 C213 N211 109.1(3) .
C213 C214 N212 106.9(3) .
N221 C221 N222 110.6(2) .
N221 C221 S22 126.8(2) .
N222 C221 S22 122.6(2) .
C224 C223 N221 109.4(3) .
C223 C224 N222 107.0(3) .
N231 C231 N232 111.5(2) .
N231 C231 S23 126.4(2) .
N232 C231 S23 122.1(2) .
C234 C233 N231 109.7(3) .
C233 C234 N232 107.0(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N31 2.002(2) .
Zn1 N21 2.003(2) .
Zn1 N11 2.015(2) .
Zn1 Cl1 2.3481(8) .
Zn1 C1 2.479(3) .
Zn2 N211 1.996(2) .
Zn2 N221 2.006(2) .
Zn2 N231 2.010(2) .
Zn2 Cl2 2.3462(8) .
Zn2 C2 2.508(3) .
S1 C11 1.742(3) .
S1 C1 1.772(3) .
S2 C21 1.753(3) .
S2 C1 1.783(3) .
S3 C31 1.744(3) .
S3 C1 1.767(3) .
S21 C211 1.749(3) .
S21 C2 1.769(3) .
S22 C221 1.745(3) .
S22 C2 1.766(3) .
S23 C231 1.743(3) .
S23 C2 1.778(3) .
N11 C11 1.324(3) .
N11 C13 1.383(3) .
N12 C11 1.342(3) .
N12 C14 1.382(4) .
N12 C16 1.458(4) .
N21 C21 1.319(3) .
N21 C23 1.376(3) .
N22 C21 1.348(3) .
N22 C24 1.379(4) .
N22 C26 1.462(4) .
N31 C31 1.324(3) .
N31 C33 1.385(4) .
N32 C31 1.350(3) .
N32 C34 1.374(4) .
N32 C36 1.464(4) .
N211 C211 1.324(3) .
N211 C213 1.385(3) .
N212 C211 1.349(3) .
N212 C214 1.378(4) .
N212 C216 1.453(4) .
N221 C221 1.317(3) .
N221 C223 1.381(3) .
N222 C221 1.352(3) .
N222 C224 1.375(4) .
N222 C226 1.456(4) .
N231 C231 1.323(3) .
N231 C233 1.390(3) .
N232 C231 1.345(3) .
N232 C234 1.386(4) .
N232 C236 1.457(4) .
C13 C14 1.334(4) .
C23 C24 1.349(4) .
C33 C34 1.339(4) .
C40 C41 1.3900 .
C40 C45 1.3900 .
C41 C42 1.3900 .
C42 C43 1.3900 .
C43 C44 1.3900 .
C44 C45 1.3900 .
C50 C51 1.38997(17) .
C50 C52 1.38999(14) 2_666
C51 C52 1.306(6) .
C52 C50 1.39004(15) 2_666
C213 C214 1.343(4) .
C223 C224 1.334(4) .
C233 C234 1.332(4) .
