#------------------------------------------------------------------------------
#$Date: 2020-08-06 16:01:58 +0300 (Thu, 06 Aug 2020) $
#$Revision: 254903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/66/7126693.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_7126693
loop_
_publ_author_name
'Sapianik, Aleksandr A.'
'Kovalenko, Konstantin A.'
'Samsonenko, Denis G.'
'Barsukova, Marina O.'
'Dybtsev, Danil N.'
'Fedin, Vladimir P.'
_publ_section_title
;
 Exceptionally effective benzene/cyclohexane separation using a
 nitro-decorated metal-organic framework.
;
_journal_issue                   59
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8241
_journal_page_last               8244
_journal_paper_doi               10.1039/d0cc03227a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C40 H23 Li2 N5 O18 Zn2'
_chemical_formula_weight         1006.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-26 deposited with the CCDC.	2020-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.21(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.477(3)
_cell_length_b                   17.976(3)
_cell_length_c                   17.533(3)
_cell_measurement_reflns_used    14418
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.7
_cell_volume                     5179.0(18)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 12.4
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79312
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32084
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        28.500
_diffrn_reflns_theta_max         30.994
_diffrn_reflns_theta_min         1.874
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.334
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     453
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0870
_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)+(0.1964P)²+9.4800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2617
_refine_ls_wR_factor_ref         0.2702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4915
_reflns_number_total             5888
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc03227a2.cif
_cod_data_source_block           ntf-01
_cod_depositor_comments          'Adding full bibliography for 7126693.cif.'
_cod_original_cell_volume        5178.8(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126693
_shelx_shelxl_version_number     2018/3
_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   0.878
_shelx_estimated_absorpt_t_max   0.936
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_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
Li1 Li 0.4260(5) 0.6073(4) 0.2522(5) 0.0453(15) Uani 1 1 d . . . . .
Zn1 Zn 0.26219(3) 0.61430(2) 0.07488(3) 0.0430(2) Uani 1 1 d . . . . .
O11 O 0.53842(19) 0.60444(16) 0.34068(19) 0.0442(6) Uani 1 1 d . . . . .
O12 O 0.6543(2) 0.5871(3) 0.4593(2) 0.0670(10) Uani 1 1 d . . . . .
C11 C 0.5785(3) 0.5813(3) 0.4149(3) 0.0475(9) Uani 1 1 d . . . . .
C12 C 0.5368(3) 0.5392(3) 0.4581(3) 0.0492(10) Uani 1 1 d . . . . .
C13 C 0.4676(3) 0.5661(3) 0.4602(4) 0.0651(13) Uani 1 1 d . U . . .
C14 C 0.4308(3) 0.5276(3) 0.5007(4) 0.0621(12) Uani 1 1 d . U . . .
N11 N 0.4424(7) 0.6513(8) 0.4464(9) 0.071(3) Uani 0.352(6) 1 d D U P . .
O111 O 0.4926(8) 0.6980(6) 0.4477(8) 0.072(3) Uani 0.352(6) 1 d D U P . .
O112 O 0.3704(8) 0.6663(8) 0.4264(10) 0.089(3) Uani 0.352(6) 1 d D U P . .
N12 N 0.3551(15) 0.5553(13) 0.4876(14) 0.067(4) Uani 0.148(6) 1 d D U P . .
O121 O 0.2974(15) 0.5683(19) 0.4160(17) 0.079(6) Uani 0.148(6) 1 d D U P . .
O122 O 0.3457(17) 0.5686(17) 0.5521(17) 0.075(6) Uani 0.148(6) 1 d D U P . .
O21 O 0.2616(2) 0.71044(18) 0.1210(2) 0.0535(7) Uani 1 1 d . . . . .
O22 O 0.3708(2) 0.69738(18) 0.2482(2) 0.0536(7) Uani 1 1 d . . . . .
O23 O 0.2618(3) 1.0280(2) 0.3764(3) 0.0895(16) Uani 1 1 d . . . . .
O24 O 0.1414(2) 1.0257(2) 0.2608(2) 0.0663(10) Uani 1 1 d . . . . .
C21 C 0.3091(3) 0.7300(2) 0.1984(3) 0.0475(9) Uani 1 1 d . . . . .
C22 C 0.2850(3) 0.8002(3) 0.2276(3) 0.0590(12) Uani 1 1 d . U . . .
C23 C 0.2248(4) 0.8460(3) 0.1674(3) 0.0627(13) Uani 1 1 d . . . . .
H23 H 0.200625 0.833738 0.108199 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2004(4) 0.9100(3) 0.1951(4) 0.0660(14) Uani 1 1 d . . . . .
H24 H 0.158766 0.940553 0.154192 0.079 Uiso 1 1 calc R U . . .
C25 C 0.2353(5) 0.9293(4) 0.2796(4) 0.0924(14) Uani 1 1 d . U . . .
C26 C 0.2966(6) 0.8842(4) 0.3387(5) 0.0963(14) Uani 1 1 d . U . . .
C27 C 0.3228(5) 0.8212(4) 0.3102(4) 0.0953(14) Uani 1 1 d . U . . .
C28 C 0.2084(3) 0.9992(3) 0.3072(3) 0.0644(13) Uani 1 1 d . . . . .
N21 N 0.3661(8) 0.7685(8) 0.3838(10) 0.103(3) Uani 0.454(6) 1 d D U P . .
O211 O 0.3392(9) 0.7107(8) 0.4022(10) 0.116(4) Uani 0.454(6) 1 d D U P . .
O212 O 0.4379(9) 0.7865(8) 0.4345(10) 0.122(4) Uani 0.454(6) 1 d D U P . .
N22 N 0.3527(7) 0.9076(6) 0.4222(7) 0.1003(15) Uani 0.546(6) 1 d D U P . .
O221 O 0.3090(8) 0.8923(6) 0.4582(8) 0.111(2) Uani 0.546(6) 1 d D U P . .
O222 O 0.4229(7) 0.9336(6) 0.4464(7) 0.119(2) Uani 0.546(6) 1 d D U P . .
N31 N 0.1645(2) 0.61843(19) -0.0413(3) 0.0474(8) Uani 1 1 d . . . . .
C31 C 0.1178(3) 0.6791(2) -0.0731(3) 0.0468(9) Uani 1 1 d . . . . .
H31 H 0.130442 0.722341 -0.038221 0.056 Uiso 1 1 calc R U . . .
C32 C 0.0523(3) 0.6819(2) -0.1543(3) 0.0469(9) Uani 1 1 d . . . . .
H32 H 0.020543 0.725796 -0.174190 0.056 Uiso 1 1 calc R U . . .
C33 C 0.0339(3) 0.6190(2) -0.2059(3) 0.0486(10) Uani 1 1 d . . . . .
C34 C 0.0817(4) 0.5552(3) -0.1728(3) 0.0678(15) Uani 1 1 d . . . . .
H34 H 0.070026 0.511034 -0.206151 0.081 Uiso 1 1 calc R U . . .
C35 C 0.1454(3) 0.5572(3) -0.0916(3) 0.0628(13) Uani 1 1 d . . . . .
H35 H 0.177618 0.513713 -0.069842 0.075 Uiso 1 1 calc R U . . .
C1B C 0.0426(11) 0.6103(14) 0.1728(12) 0.110(4) Uani 0.3 1 d D U P A -1
H1B H -0.003162 0.602386 0.118657 0.132 Uiso 0.3 1 calc R U P A -1
C2B C 0.1211(13) 0.5975(12) 0.1830(13) 0.104(4) Uani 0.3 1 d D U P A -1
H2B H 0.128889 0.580749 0.135837 0.125 Uiso 0.3 1 calc R U P A -1
C3B C 0.1878(10) 0.6093(13) 0.2625(15) 0.106(4) Uani 0.3 1 d D U P A -1
H3B H 0.241043 0.598636 0.270133 0.127 Uiso 0.3 1 calc R U P A -1
C4B C 0.1772(11) 0.6366(16) 0.3308(12) 0.106(4) Uani 0.3 1 d D U P A -1
H4B H 0.223079 0.649501 0.383124 0.127 Uiso 0.3 1 calc R U P A -1
C5B C 0.0989(13) 0.6450(17) 0.3220(13) 0.109(4) Uani 0.3 1 d D U P A -1
H5B H 0.091332 0.657807 0.370399 0.130 Uiso 0.3 1 calc R U P A -1
C6B C 0.0314(10) 0.6346(16) 0.2423(15) 0.111(4) Uani 0.3 1 d D U P A -1
H6B H -0.021792 0.644080 0.235457 0.133 Uiso 0.3 1 calc R U P A -1
C1C C 0.5091(17) 0.6461(18) 0.698(2) 0.122(8) Uani 0.2 1 d D U P B -1
H1C H 0.554122 0.622662 0.744004 0.146 Uiso 0.2 1 calc R U P B -1
C2C C 0.5222(15) 0.6988(17) 0.647(2) 0.118(8) Uani 0.2 1 d D U P B -1
H2C H 0.576096 0.711912 0.659139 0.142 Uiso 0.2 1 calc R U P B -1
C3C C 0.456(2) 0.7320(18) 0.579(2) 0.123(8) Uani 0.2 1 d D U P B -1
H3C H 0.464760 0.769860 0.546588 0.148 Uiso 0.2 1 calc R U P B -1
C4C C 0.3772(17) 0.710(2) 0.559(2) 0.129(9) Uani 0.2 1 d D U P B -1
H4C H 0.332550 0.727444 0.508151 0.155 Uiso 0.2 1 calc R U P B -1
C5C C 0.3641(15) 0.662(2) 0.614(3) 0.132(9) Uani 0.2 1 d D U P B -1
H5C H 0.310226 0.652318 0.604958 0.158 Uiso 0.2 1 calc R U P B -1
C6C C 0.430(2) 0.628(2) 0.682(3) 0.126(9) Uani 0.2 1 d D U P B -1
H6C H 0.421036 0.592805 0.716947 0.151 Uiso 0.2 1 calc R U P B -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0046 0.0022 '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'
Li Li 0.0000 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0147 0.0080 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0087 0.0044 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2079 1.7386 '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
Li1 Li1 Zn1 118.7(4) 2_655 . ?
O11 Li1 Li1 44.5(2) 2_655 2_655 ?
O11 Li1 Li1 46.7(3) . 2_655 ?
O11 Li1 Zn1 74.3(2) 2_655 . ?
O11 Li1 Zn1 165.4(4) . . ?
O11 Li1 O11 91.1(3) . 2_655 ?
O22 Li1 Li1 121.3(2) . 2_655 ?
O22 Li1 Zn1 71.1(3) . . ?
O22 Li1 O11 111.1(4) . 2_655 ?
O22 Li1 O11 114.3(4) . . ?
O24 Li1 Li1 127.4(3) 4_545 2_655 ?
O24 Li1 Zn1 68.3(3) 4_545 . ?
O24 Li1 O11 109.1(4) 4_545 2_655 ?
O24 Li1 O11 119.1(4) 4_545 . ?
O24 Li1 O22 110.4(4) 4_545 . ?
O12 Zn1 Li1 76.07(17) 2_655 . ?
O12 Zn1 N31 99.65(15) 2_655 . ?
O21 Zn1 Li1 79.07(16) . . ?
O21 Zn1 O12 120.89(18) . 2_655 ?
O21 Zn1 O23 119.8(2) . 4_545 ?
O21 Zn1 N31 102.64(14) . . ?
O23 Zn1 Li1 81.02(17) 4_545 . ?
O23 Zn1 O12 108.0(2) 4_545 2_655 ?
O23 Zn1 N31 101.39(16) 4_545 . ?
N31 Zn1 Li1 175.62(18) . . ?
Li1 O11 Li1 88.8(3) . 2_655 ?
C11 O11 Li1 126.7(4) . 2_655 ?
C11 O11 Li1 139.0(4) . . ?
C11 O12 Zn1 130.0(3) . 2_655 ?
O11 C11 O12 125.7(4) . . ?
O11 C11 C12 120.0(4) . . ?
O12 C11 C12 114.3(4) . . ?
C13 C12 C11 121.9(4) . . ?
C13 C12 C14 118.3(4) . 5_666 ?
C14 C12 C11 119.8(4) 5_666 . ?
C12 C13 N11 122.9(5) . . ?
C14 C13 C12 121.3(5) . . ?
C14 C13 N11 112.6(6) . . ?
C12 C14 N12 123.6(9) 5_666 . ?
C13 C14 C12 120.4(5) . 5_666 ?
C13 C14 N12 115.4(9) . . ?
O111 N11 C13 119.0(10) . . ?
O112 N11 C13 117.0(11) . . ?
O112 N11 O111 123.6(14) . . ?
O121 N12 C14 124(2) . . ?
O121 N12 O122 118(3) . . ?
O122 N12 C14 118(2) . . ?
C21 O21 Zn1 124.2(3) . . ?
C21 O22 Li1 138.2(4) . . ?
C28 O23 Zn1 121.2(3) . 4 ?
C28 O24 Li1 143.2(4) . 4 ?
O21 C21 C22 115.1(4) . . ?
O22 C21 O21 125.9(4) . . ?
O22 C21 C22 119.0(4) . . ?
C23 C22 C21 119.7(4) . . ?
C27 C22 C21 120.9(5) . . ?
C27 C22 C23 119.4(5) . . ?
C22 C23 H23 120.2 . . ?
C22 C23 C24 119.6(5) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C26 118.7(5) . . ?
C24 C25 C28 119.8(5) . . ?
C26 C25 C28 121.4(6) . . ?
C25 C26 C27 119.8(6) . . ?
C25 C26 N22 124.0(7) . . ?
C27 C26 N22 113.4(7) . . ?
C22 C27 C26 121.0(6) . . ?
C22 C27 N21 124.0(8) . . ?
C26 C27 N21 109.6(8) . . ?
O23 C28 C25 114.8(5) . . ?
O24 C28 O23 125.5(5) . . ?
O24 C28 C25 119.5(5) . . ?
O211 N21 C27 128.6(13) . . ?
O212 N21 C27 114.9(12) . . ?
O212 N21 O211 116.4(16) . . ?
O221 N22 C26 96.9(10) . . ?
O222 N22 C26 127.8(12) . . ?
O222 N22 O221 135.3(13) . . ?
C31 N31 Zn1 124.0(3) . . ?
C31 N31 C35 117.6(4) . . ?
C35 N31 Zn1 118.4(3) . . ?
N31 C31 H31 118.3 . . ?
N31 C31 C32 123.4(4) . . ?
C32 C31 H31 118.3 . . ?
C31 C32 H32 120.7 . . ?
C31 C32 C33 118.6(4) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 C33 121.3(3) . 2_554 ?
C32 C33 C34 118.4(4) . . ?
C34 C33 C33 120.3(3) . 2_554 ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.2(5) . . ?
C35 C34 H34 120.4 . . ?
N31 C35 C34 122.9(5) . . ?
N31 C35 H35 118.6 . . ?
C34 C35 H35 118.6 . . ?
C2B C1B H1B 120.0 . . ?
C6B C1B H1B 120.0 . . ?
C6B C1B C2B 120.0(5) . . ?
C1B C2B H2B 120.2 . . ?
C3B C2B C1B 119.6(6) . . ?
C3B C2B H2B 120.2 . . ?
C2B C3B H3B 119.7 . . ?
C4B C3B C2B 120.6(6) . . ?
C4B C3B H3B 119.7 . . ?
C3B C4B H4B 120.3 . . ?
C3B C4B C5B 119.5(5) . . ?
C5B C4B H4B 120.3 . . ?
C4B C5B H5B 119.8 . . ?
C4B C5B C6B 120.3(6) . . ?
C6B C5B H5B 119.8 . . ?
C1B C6B H6B 120.2 . . ?
C5B C6B C1B 119.6(6) . . ?
C5B C6B H6B 120.2 . . ?
C2C C1C H1C 120.1 . . ?
C6C C1C H1C 120.1 . . ?
C6C C1C C2C 119.9(5) . . ?
C1C C2C H2C 120.1 . . ?
C1C C2C C3C 119.9(6) . . ?
C3C C2C H2C 120.1 . . ?
C2C C3C H3C 119.9 . . ?
C4C C3C C2C 120.2(6) . . ?
C4C C3C H3C 119.9 . . ?
C3C C4C H4C 120.2 . . ?
C3C C4C C5C 119.6(6) . . ?
C5C C4C H4C 120.2 . . ?
C4C C5C H5C 120.0 . . ?
C4C C5C C6C 120.0(6) . . ?
C6C C5C H5C 120.0 . . ?
C1C C6C C5C 119.9(6) . . ?
C1C C6C H6C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
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
Li1 Li1 2.771(16) 2_655 ?
Li1 Zn1 3.199(8) . ?
Li1 O11 1.943(8) . ?
Li1 O11 2.017(8) 2_655 ?
Li1 O22 1.898(8) . ?
Li1 O24 1.869(8) 4_545 ?
Zn1 O12 1.955(4) 2_655 ?
Zn1 O21 1.910(3) . ?
Zn1 O23 1.917(4) 4_545 ?
Zn1 N31 2.012(4) . ?
O11 C11 1.238(5) . ?
O12 C11 1.257(5) . ?
C11 C12 1.509(6) . ?
C12 C13 1.383(7) . ?
C12 C14 1.388(7) 5_666 ?
C13 C14 1.375(7) . ?
C13 N11 1.587(15) . ?
C14 N12 1.40(3) . ?
N11 O111 1.243(11) . ?
N11 O112 1.240(11) . ?
N12 O121 1.243(13) . ?
N12 O122 1.243(13) . ?
O21 C21 1.284(5) . ?
O22 C21 1.224(5) . ?
O23 C28 1.274(6) . ?
O24 C28 1.225(6) . ?
C21 C22 1.503(6) . ?
C22 C23 1.397(7) . ?
C22 C27 1.342(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.363(8) . ?
C25 C26 1.392(9) . ?
C25 C28 1.510(7) . ?
C26 C27 1.410(8) . ?
C26 N22 1.417(13) . ?
C27 N21 1.502(16) . ?
N21 O211 1.256(11) . ?
N21 O212 1.255(10) . ?
N22 O221 1.261(10) . ?
N22 O222 1.256(10) . ?
N31 C31 1.344(5) . ?
N31 C35 1.353(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.389(6) . ?
C33 C33 1.480(9) 2_554 ?
C33 C34 1.402(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(7) . ?
C35 H35 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.397(9) . ?
C1B C6B 1.396(9) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.392(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.388(9) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.391(9) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.395(8) . ?
C6B H6B 0.9500 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.394(9) . ?
C1C C6C 1.392(9) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.395(8) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.390(9) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.392(9) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.397(8) . ?
C6C H6C 0.9500 . ?
