#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:38:34 +0200 (Mon, 07 Nov 2022) $
#$Revision: 279007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/18/7061851.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_7061851
loop_
_publ_author_name
'Zhang, Shao-Liang'
'Yue, Cai-Ran'
'Dong, Yi-Nuo'
'Liu, Xiao-Na'
'Wang, Yan-Lan'
'Li, Shan-Shan'
_publ_section_title
;
 A single chain magnet based on a 1D polymeric selenite-bridged Mn(iii)
 complex with an N2O2 donor
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19018
_journal_page_last               19023
_journal_paper_doi               10.1039/D2NJ04040A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C72 H62 Cl2 Mn4 N8 O20 S2 Se2'
_chemical_formula_sum            'C72 H62 Cl2 Mn4 N8 O20 S2 Se2'
_chemical_formula_weight         1871.99
_chemical_melting_point          ?
_chemical_name_common            complex1
_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
_audit_update_record
;
2022-09-11 deposited with the CCDC.	2022-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.053(2)
_cell_angle_beta                 109.008(3)
_cell_angle_gamma                101.939(2)
_cell_formula_units_Z            1
_cell_length_a                   10.1306(9)
_cell_length_b                   13.3142(12)
_cell_length_c                   14.1644(14)
_cell_measurement_reflns_used    851
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.1305
_cell_measurement_theta_min      2.3535
_cell_volume                     1722.2(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    Diamond
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 'CCD area detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  graphite
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_unetI/netI     0.2405
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8562
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.805
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   0.942
_exptl_transmission_factor_min   0.756
_refine_diff_density_max         1.123
_refine_diff_density_min         -1.551
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         5966
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.2120
_refine_ls_R_factor_gt           0.1104
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2442
_refine_ls_wR_factor_ref         0.2756
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2310
_reflns_number_total             5966
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2nj04040a2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7061851.cif.
;
_cod_database_code               7061851
_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   0.767
_shelx_estimated_absorpt_t_max   0.943
_shelxl_version_number           2014-3
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.55548(17) 0.87604(13) 0.18427(11) 0.0468(5) Uani 1 1 d . . . . .
Mn1 Mn 0.5163(2) 0.92154(16) 0.40533(15) 0.0356(6) Uani 1 1 d . . . . .
Mn2 Mn 0.5021(2) 0.63037(17) 0.04972(15) 0.0397(6) Uani 1 1 d . . . . .
Cl1 Cl 0.0987(5) 0.3969(4) 0.3089(3) 0.0642(12) Uani 1 1 d . . . . .
S1 S 0.8417(5) 1.0498(4) 0.2382(4) 0.0717(14) Uani 1 1 d . . . . .
O1 O 0.6342(10) 0.9243(8) 0.3111(6) 0.050(3) Uani 1 1 d . U . . .
O2 O 0.5869(11) 0.7615(7) 0.1677(7) 0.053(3) Uani 1 1 d . . . . .
O3 O 0.5934(9) 1.0654(7) 0.4628(6) 0.032(2) Uani 1 1 d . . . . .
O4 O 0.3504(10) 0.9336(7) 0.3112(6) 0.038(2) Uani 1 1 d . . . . .
O5 O 0.6204(10) 0.5531(8) 0.1110(7) 0.046(3) Uani 1 1 d . . . . .
O6 O 0.6155(9) 0.6737(7) -0.0247(6) 0.039(2) Uani 1 1 d . . . . .
O7 O 0.0802(17) 0.4178(15) 0.2135(11) 0.147(7) Uani 1 1 d . . . . .
O8 O 0.206(3) 0.352(2) 0.342(2) 0.229(13) Uani 1 1 d . . . . .
O9 O 0.135(3) 0.4958(15) 0.3692(15) 0.230(13) Uani 1 1 d . . . . .
O10 O -0.0236(19) 0.3361(14) 0.3094(13) 0.153(8) Uani 1 1 d . . . . .
N1 N 0.6753(13) 0.8946(9) 0.5072(8) 0.039(3) Uani 1 1 d . . . . .
N2 N 0.4404(13) 0.7709(10) 0.3765(8) 0.040(3) Uani 1 1 d . . . . .
N3 N 0.3498(13) 0.5577(10) 0.0912(9) 0.044(3) Uani 1 1 d . . . . .
N4 N 0.3483(13) 0.6795(9) -0.0298(9) 0.045(3) Uani 1 1 d . . . . .
C1 C 0.6964(16) 0.9631(11) 0.1504(11) 0.049(4) Uani 1 1 d . . . . .
C2 C 0.6888(17) 0.9770(11) 0.0511(11) 0.048(4) Uani 1 1 d . U . . .
H2 H 0.6142 0.9398 -0.0101 0.058 Uiso 1 1 calc R U . . .
C3 C 0.804(3) 1.0508(16) 0.0590(17) 0.089(7) Uani 1 1 d . U . . .
H3 H 0.8194 1.0675 0.0012 0.107 Uiso 1 1 calc R U . . .
C4 C 0.896(2) 1.1003(15) 0.1529(19) 0.077(6) Uani 1 1 d . . . . .
H4 H 0.9788 1.1550 0.1681 0.093 Uiso 1 1 calc R U . . .
C5 C 0.7331(16) 1.1146(11) 0.4936(10) 0.036(4) Uani 1 1 d . . . . .
C6 C 0.7775(18) 1.2117(12) 0.4837(10) 0.051(4) Uani 1 1 d . . . . .
H6 H 0.7082 1.2445 0.4515 0.061 Uiso 1 1 calc R U . . .
C7 C 0.921(2) 1.2663(13) 0.5187(12) 0.059(5) Uani 1 1 d . . . . .
H7 H 0.9484 1.3346 0.5106 0.071 Uiso 1 1 calc R U . . .
C8 C 1.0198(18) 1.2187(14) 0.5650(12) 0.052(4) Uani 1 1 d . . . . .
H8 H 1.1172 1.2558 0.5904 0.062 Uiso 1 1 calc R U . . .
C9 C 0.9844(19) 1.1215(14) 0.5756(11) 0.059(5) Uani 1 1 d . . . . .
H9 H 1.0558 1.0903 0.6077 0.071 Uiso 1 1 calc R U . . .
C10 C 0.8351(16) 1.0644(12) 0.5375(9) 0.035(3) Uani 1 1 d . . . . .
C11 C 0.8036(17) 0.9616(13) 0.5513(10) 0.047(4) Uani 1 1 d . . . . .
H11 H 0.8778 0.9395 0.5942 0.056 Uiso 1 1 calc R U . . .
C12 C 0.6454(16) 0.7896(12) 0.5268(11) 0.052(4) Uani 1 1 d . . . . .
H12A H 0.5988 0.7875 0.5767 0.063 Uiso 1 1 calc R U . . .
H12B H 0.7347 0.7692 0.5530 0.063 Uiso 1 1 calc R U . . .
C13 C 0.5458(18) 0.7163(12) 0.4251(12) 0.057(5) Uani 1 1 d . . . . .
H13A H 0.6005 0.7011 0.3826 0.068 Uiso 1 1 calc R U . . .
H13B H 0.4972 0.6505 0.4359 0.068 Uiso 1 1 calc R U . . .
C14 C 0.3122(16) 0.7181(11) 0.3228(11) 0.039(4) Uani 1 1 d . . . . .
H14 H 0.2880 0.6468 0.3227 0.046 Uiso 1 1 calc R U . . .
C15 C 0.2043(16) 0.7569(11) 0.2642(10) 0.037(4) Uani 1 1 d . . . . .
C16 C 0.0644(17) 0.6892(12) 0.2116(12) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.0463 0.6202 0.2199 0.059 Uiso 1 1 calc R U . . .
C17 C -0.0428(19) 0.7194(14) 0.1509(12) 0.061(5) Uani 1 1 d . U . . .
H17 H -0.1325 0.6718 0.1130 0.073 Uiso 1 1 calc R U . . .
C18 C -0.0165(19) 0.8247(15) 0.1456(12) 0.070(5) Uani 1 1 d . U . . .
H18 H -0.0922 0.8485 0.1068 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1163(15) 0.8940(11) 0.1954(10) 0.040(4) Uani 1 1 d . . . . .
H19 H 0.1331 0.9628 0.1866 0.048 Uiso 1 1 calc R U . . .
C20 C 0.2237(15) 0.8616(12) 0.2579(10) 0.039(4) Uani 1 1 d . . . . .
C21 C 0.6262(16) 0.5254(10) 0.1974(11) 0.038(4) Uani 1 1 d . . . . .
C22 C 0.7531(17) 0.5144(11) 0.2596(12) 0.048(4) Uani 1 1 d . . . . .
H22 H 0.8345 0.5281 0.2417 0.058 Uiso 1 1 calc R U . . .
C23 C 0.762(2) 0.4834(13) 0.3480(13) 0.071(5) Uani 1 1 d . . . . .
H23 H 0.8497 0.4769 0.3907 0.085 Uiso 1 1 calc R U . . .
C24 C 0.641(3) 0.4611(14) 0.3765(13) 0.076(6) Uani 1 1 d . . . . .
H24 H 0.6478 0.4401 0.4374 0.091 Uiso 1 1 calc R U . . .
C25 C 0.519(2) 0.4706(13) 0.3149(13) 0.060(5) Uani 1 1 d . . . . .
H25 H 0.4379 0.4543 0.3328 0.072 Uiso 1 1 calc R U . . .
C26 C 0.5044(16) 0.5026(11) 0.2270(11) 0.041(4) Uani 1 1 d . U . . .
C27 C 0.3704(17) 0.5119(11) 0.1639(11) 0.044(4) Uani 1 1 d . . . . .
H27 H 0.2892 0.4811 0.1773 0.053 Uiso 1 1 calc R U . . .
C28 C 0.2089(18) 0.5547(13) 0.0261(13) 0.062(5) Uani 1 1 d . . . . .
H28A H 0.1418 0.5436 0.0618 0.074 Uiso 1 1 calc R U . . .
H28B H 0.1752 0.4978 -0.0341 0.074 Uiso 1 1 calc R U . . .
C29 C 0.2175(16) 0.6575(14) -0.0041(12) 0.059(5) Uani 1 1 d . . . . .
H29A H 0.1321 0.6533 -0.0628 0.070 Uiso 1 1 calc R U . . .
H29B H 0.2253 0.7122 0.0520 0.070 Uiso 1 1 calc R U . . .
C30 C 0.3437(16) 0.7217(10) -0.1059(12) 0.042(4) Uani 1 1 d . . . . .
H30 H 0.2572 0.7360 -0.1413 0.051 Uiso 1 1 calc R U . . .
C31 C 0.4588(18) 0.7482(12) -0.1404(11) 0.050(4) Uani 1 1 d . . . . .
C32 C 0.4487(19) 0.8084(13) -0.2117(11) 0.057(5) Uani 1 1 d . . . . .
H32 H 0.3616 0.8248 -0.2408 0.068 Uiso 1 1 calc R U . . .
C33 C 0.558(2) 0.8448(13) -0.2415(13) 0.067(5) Uani 1 1 d . . . . .
H33 H 0.5465 0.8849 -0.2909 0.080 Uiso 1 1 calc R U . . .
C34 C 0.6840(19) 0.8228(14) -0.1992(12) 0.058(5) Uani 1 1 d . . . . .
H34 H 0.7619 0.8485 -0.2182 0.069 Uiso 1 1 calc R U . . .
C35 C 0.6982(17) 0.7641(11) -0.1298(10) 0.045(4) Uani 1 1 d . . . . .
H35 H 0.7847 0.7457 -0.1046 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5900(15) 0.7293(10) -0.0935(10) 0.034(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 0.0033 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'
S S 0.1246 0.1234 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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
O2 Se1 O1 104.1(5) . . ?
O2 Se1 C1 103.9(6) . . ?
O1 Se1 C1 95.8(6) . . ?
O4 Mn1 O3 95.5(4) . . ?
O4 Mn1 N1 172.9(5) . . ?
O3 Mn1 N1 89.6(4) . . ?
O4 Mn1 N2 91.3(5) . . ?
O3 Mn1 N2 167.3(4) . . ?
N1 Mn1 N2 82.8(5) . . ?
O4 Mn1 O1 96.5(4) . . ?
O3 Mn1 O1 92.8(4) . . ?
N1 Mn1 O1 88.2(4) . . ?
N2 Mn1 O1 97.2(4) . . ?
O4 Mn1 O3 89.6(3) . 2_676 ?
O3 Mn1 O3 81.3(3) . 2_676 ?
N1 Mn1 O3 86.3(3) . 2_676 ?
N2 Mn1 O3 88.0(4) . 2_676 ?
O1 Mn1 O3 171.9(3) . 2_676 ?
O5 Mn2 O6 92.8(4) . . ?
O5 Mn2 N4 166.6(5) . . ?
O6 Mn2 N4 92.0(4) . . ?
O5 Mn2 N3 90.4(5) . . ?
O6 Mn2 N3 163.9(4) . . ?
N4 Mn2 N3 81.7(5) . . ?
O5 Mn2 O2 96.7(4) . . ?
O6 Mn2 O2 97.4(4) . . ?
N4 Mn2 O2 95.1(4) . . ?
N3 Mn2 O2 97.9(4) . . ?
O10 Cl1 O8 109.1(15) . . ?
O10 Cl1 O9 111.8(15) . . ?
O8 Cl1 O9 109.5(17) . . ?
O10 Cl1 O7 111.1(11) . . ?
O8 Cl1 O7 113.1(13) . . ?
O9 Cl1 O7 102.2(12) . . ?
C4 S1 C1 93.8(10) . . ?
Se1 O1 Mn1 122.0(5) . . ?
Se1 O2 Mn2 134.2(6) . . ?
C5 O3 Mn1 123.7(8) . . ?
C5 O3 Mn1 115.9(7) . 2_676 ?
Mn1 O3 Mn1 98.7(3) . 2_676 ?
C20 O4 Mn1 130.5(10) . . ?
C21 O5 Mn2 124.0(9) . . ?
C36 O6 Mn2 127.8(9) . . ?
C11 N1 C12 121.8(13) . . ?
C11 N1 Mn1 123.6(11) . . ?
C12 N1 Mn1 114.4(9) . . ?
C14 N2 C13 119.0(13) . . ?
C14 N2 Mn1 126.8(11) . . ?
C13 N2 Mn1 114.2(9) . . ?
C27 N3 C28 121.9(13) . . ?
C27 N3 Mn2 124.7(11) . . ?
C28 N3 Mn2 113.3(11) . . ?
C30 N4 C29 117.9(13) . . ?
C30 N4 Mn2 127.2(10) . . ?
C29 N4 Mn2 114.7(10) . . ?
C2 C1 S1 109.5(11) . . ?
C2 C1 Se1 127.5(12) . . ?
S1 C1 Se1 122.5(8) . . ?
C3 C2 C1 109.7(15) . . ?
C2 C3 C4 117.3(17) . . ?
C3 C4 S1 109.6(15) . . ?
C6 C5 O3 121.6(15) . . ?
C6 C5 C10 118.7(15) . . ?
O3 C5 C10 119.8(13) . . ?
C5 C6 C7 123.0(17) . . ?
C8 C7 C6 118.2(17) . . ?
C9 C8 C7 122.3(17) . . ?
C8 C9 C10 119.2(17) . . ?
C5 C10 C11 124.7(14) . . ?
C5 C10 C9 118.5(15) . . ?
C11 C10 C9 116.8(15) . . ?
N1 C11 C10 123.5(15) . . ?
N1 C12 C13 106.4(12) . . ?
N2 C13 C12 106.3(12) . . ?
N2 C14 C15 125.8(14) . . ?
C14 C15 C20 123.6(14) . . ?
C14 C15 C16 119.3(14) . . ?
C20 C15 C16 117.0(14) . . ?
C17 C16 C15 122.7(16) . . ?
C16 C17 C18 117.7(16) . . ?
C19 C18 C17 122.0(17) . . ?
C20 C19 C18 119.2(15) . . ?
O4 C20 C19 117.7(14) . . ?
O4 C20 C15 121.3(14) . . ?
C19 C20 C15 121.0(14) . . ?
O5 C21 C22 118.5(13) . . ?
O5 C21 C26 123.2(14) . . ?
C22 C21 C26 118.2(14) . . ?
C21 C22 C23 119.9(16) . . ?
C22 C23 C24 121.5(17) . . ?
C25 C24 C23 117.8(17) . . ?
C24 C25 C26 123.5(17) . . ?
C25 C26 C27 121.1(15) . . ?
C25 C26 C21 119.1(15) . . ?
C27 C26 C21 119.8(14) . . ?
N3 C27 C26 126.2(14) . . ?
N3 C28 C29 107.3(13) . . ?
N4 C29 C28 105.3(12) . . ?
N4 C30 C31 125.2(14) . . ?
C32 C31 C36 118.2(15) . . ?
C32 C31 C30 119.5(15) . . ?
C36 C31 C30 121.6(15) . . ?
C33 C32 C31 123.1(17) . . ?
C32 C33 C34 118.8(17) . . ?
C35 C34 C33 120.0(16) . . ?
C34 C35 C36 122.8(15) . . ?
O6 C36 C31 125.0(13) . . ?
O6 C36 C35 118.0(13) . . ?
C31 C36 C35 116.7(14) . . ?
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
Se1 O2 1.622(9) . ?
Se1 O1 1.675(8) . ?
Se1 C1 1.878(14) . ?
Mn1 O4 1.827(9) . ?
Mn1 O3 1.864(9) . ?
Mn1 N1 1.916(12) . ?
Mn1 N2 1.925(12) . ?
Mn1 O1 2.060(8) . ?
Mn1 O3 2.470(8) 2_676 ?
Mn2 O5 1.825(10) . ?
Mn2 O6 1.856(9) . ?
Mn2 N4 1.900(13) . ?
Mn2 N3 1.948(12) . ?
Mn2 O2 2.051(10) . ?
Cl1 O10 1.336(14) . ?
Cl1 O8 1.336(16) . ?
Cl1 O9 1.370(19) . ?
Cl1 O7 1.379(14) . ?
S1 C4 1.65(2) . ?
S1 C1 1.658(15) . ?
O3 C5 1.325(15) . ?
O3 Mn1 2.470(8) 2_676 ?
O4 C20 1.339(15) . ?
O5 C21 1.314(16) . ?
O6 C36 1.297(15) . ?
N1 C11 1.308(17) . ?
N1 C12 1.454(17) . ?
N2 C14 1.260(16) . ?
N2 C13 1.458(18) . ?
N3 C27 1.251(17) . ?
N3 C28 1.413(19) . ?
N4 C30 1.275(17) . ?
N4 C29 1.469(17) . ?
C1 C2 1.423(19) . ?
C2 C3 1.32(2) . ?
C3 C4 1.33(3) . ?
C5 C6 1.321(19) . ?
C5 C10 1.373(19) . ?
C6 C7 1.37(2) . ?
C7 C8 1.34(2) . ?
C8 C9 1.31(2) . ?
C9 C10 1.43(2) . ?
C10 C11 1.40(2) . ?
C12 C13 1.516(19) . ?
C14 C15 1.384(19) . ?
C15 C20 1.387(19) . ?
C15 C16 1.404(19) . ?
C16 C17 1.32(2) . ?
C17 C18 1.39(2) . ?
C18 C19 1.36(2) . ?
C19 C20 1.352(19) . ?
C21 C22 1.352(19) . ?
C21 C26 1.417(18) . ?
C22 C23 1.35(2) . ?
C23 C24 1.39(2) . ?
C24 C25 1.30(2) . ?
C25 C26 1.35(2) . ?
C26 C27 1.40(2) . ?
C28 C29 1.48(2) . ?
C30 C31 1.40(2) . ?
C31 C32 1.37(2) . ?
C31 C36 1.373(19) . ?
C32 C33 1.33(2) . ?
C33 C34 1.34(2) . ?
C34 C35 1.329(19) . ?
C35 C36 1.379(18) . ?
