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#$Date: 2021-10-18 12:47:57 +0300 (Mon, 18 Oct 2021) $
#$Revision: 270004 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564983.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_1564983
loop_
_publ_author_name
'Lozan, Vasile'
'Makhloufi, Gamall'
'Druta, Vadim'
'Bourosh, Paulina'
'Kravtsov, Victor Ch.'
'Marangoci, Narcisa'
'Heering, Christian'
'Janiak, Christoph'
_publ_section_title
;
 Synthesis and structure of zinc(II) and cobalt(II) coordination polymers
 involving the elongated 2′,3′,5′,6′
 tetramethylterphenyl-4, 4″-dicarboxylate ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119500
_journal_paper_doi               10.1016/j.ica.2020.119500
_journal_volume                  506
_journal_year                    2020
_chemical_formula_moiety         '2(C29 H31 N O5 Zn), 2(C5 H11 N O)'
_chemical_formula_sum            'C68 H84 N4 O12 Zn2'
_chemical_formula_weight         1280.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 108.630(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.848(2)
_cell_length_b                   19.490(2)
_cell_length_c                   17.980(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.50
_cell_volume                     6590.9(12)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Kappa APEX II CCD area detector'
_diffrn_measurement_method       'φ and/or ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0724
_diffrn_reflns_av_unetI/netI     0.0781
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18923
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.505
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8920
_exptl_absorpt_correction_type   multi-scan?
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.928
_refine_diff_density_min         -2.009
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5823
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0935
_refine_ls_R_factor_gt           0.0748
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1528P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2081
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4492
_reflns_number_total             5823
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            comp3_mo_Lozan1a.cif
_cod_data_source_block           mo_Lozan1a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564983
_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.
;
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
Zn1 Zn 0.00847(2) 0.10914(2) 0.17143(3) 0.0123(2) Uani 1 1 d . . . . .
O1A O 0.11145(17) 0.10017(16) 0.2458(2) 0.0294(8) Uani 1 1 d . . . . .
O2A O 0.09885(16) 0.11334(15) 0.3640(2) 0.0275(8) Uani 1 1 d . . . . .
O1B O 0.01434(16) 0.21051(13) 0.19445(18) 0.0213(7) Uani 1 1 d . . . . .
O2B O 0.00006(18) 1.00689(14) 0.31252(18) 0.0277(8) Uani 1 1 d . . . . .
C1A C 0.1353(2) 0.10063(19) 0.3198(3) 0.0220(10) Uani 1 1 d . . . . .
C2A C 0.2127(2) 0.0841(2) 0.3584(3) 0.0219(9) Uani 1 1 d . . . . .
C3A C 0.2547(3) 0.0641(3) 0.3134(3) 0.0393(13) Uani 1 1 d . . . . .
H3AA H 0.2355 0.0634 0.2590 0.047 Uiso 1 1 calc R U . . .
C4A C 0.3249(3) 0.0454(3) 0.3490(3) 0.0399(14) Uani 1 1 d . . . . .
H4AA H 0.3524 0.0322 0.3181 0.048 Uiso 1 1 calc R U . . .
C5A C 0.3551(2) 0.0458(2) 0.4307(2) 0.0194(6) Uani 1 1 d . . . . .
C6A C 0.3132(2) 0.0677(2) 0.4753(3) 0.0226(10) Uani 1 1 d . . . . .
H6AA H 0.3326 0.0698 0.5296 0.027 Uiso 1 1 calc R U . . .
C7A C 0.2432(2) 0.0864(2) 0.4396(3) 0.0234(10) Uani 1 1 d . . . . .
H7AA H 0.2160 0.1007 0.4703 0.028 Uiso 1 1 calc R U . . .
C8A C 0.4299(2) 0.0223(2) 0.4677(2) 0.0194(6) Uani 1 1 d . . . . .
C9A C 0.4434(2) -0.0460(2) 0.4917(2) 0.0187(6) Uani 1 1 d . . . . .
C10A C 0.4863(2) 0.0685(2) 0.4764(2) 0.0187(6) Uani 1 1 d . . . . .
C11A C 0.3832(2) -0.0967(2) 0.4798(3) 0.0235(10) Uani 1 1 d . . . . .
H11D H 0.3870 -0.1186 0.5288 0.035 Uiso 1 1 calc R U . . .
H11E H 0.3859 -0.1308 0.4422 0.035 Uiso 1 1 calc R U . . .
H11F H 0.3386 -0.0730 0.4607 0.035 Uiso 1 1 calc R U . . .
C12A C 0.4707(2) 0.1420(2) 0.4491(3) 0.0263(10) Uani 1 1 d . . . . .
H12B H 0.5008 0.1723 0.4876 0.039 Uiso 1 1 calc R U . . .
H12C H 0.4218 0.1523 0.4423 0.039 Uiso 1 1 calc R U . . .
H12D H 0.4796 0.1479 0.4001 0.039 Uiso 1 1 calc R U . . .
C1B C 0.0000 0.2403(3) 0.2500 0.0189(13) Uani 1 2 d S T P . .
C2B C 0.0000 0.3169(3) 0.2500 0.0178(12) Uani 1 2 d S T P . .
C3B C -0.0086(2) 0.3533(2) 0.3128(3) 0.0241(7) Uani 1 1 d . . . . .
H3BA H -0.0146 0.3296 0.3551 0.029 Uiso 1 1 calc R U . . .
C4B C -0.0086(2) 0.4240(2) 0.3132(3) 0.0232(7) Uani 1 1 d . . . . .
H4BA H -0.0143 0.4474 0.3559 0.028 Uiso 1 1 calc R U . . .
C5B C 0.0000 0.4609(3) 0.2500 0.0165(9) Uani 1 2 d S T P . .
C6B C 0.0000 0.5374(3) 0.2500 0.0165(9) Uani 1 2 d S T P . .
C7B C 0.0637(2) 0.5727(2) 0.2860(2) 0.0175(7) Uani 1 1 d . . . . .
C8B C 0.0639(2) 0.6446(2) 0.2840(2) 0.0175(7) Uani 1 1 d . . . . .
C9B C 0.0000 0.6799(3) 0.2500 0.0182(12) Uani 1 2 d S T P . .
C10B C 0.1317(2) 0.5341(2) 0.3277(3) 0.0222(9) Uani 1 1 d . . . . .
H10A H 0.1708 0.5551 0.3158 0.033 Uiso 1 1 calc R U . . .
H10B H 0.1271 0.4873 0.3102 0.033 Uiso 1 1 calc R U . . .
H10C H 0.1402 0.5355 0.3833 0.033 Uiso 1 1 calc R U . . .
C11B C 0.1337(2) 0.6827(2) 0.3178(3) 0.0243(10) Uani 1 1 d . . . . .
H11A H 0.1675 0.6658 0.2941 0.037 Uiso 1 1 calc R U . . .
H11B H 0.1517 0.6755 0.3735 0.037 Uiso 1 1 calc R U . . .
H11C H 0.1261 0.7308 0.3071 0.037 Uiso 1 1 calc R U . . .
C12B C 0.0000 0.7565(3) 0.2500 0.0190(13) Uani 1 2 d S T P . .
C13B C -0.0077(2) 0.7936(2) 0.3135(3) 0.0241(7) Uani 1 1 d . . . . .
H13A H -0.0129 0.7700 0.3564 0.029 Uiso 1 1 calc R U . . .
C14B C -0.0077(2) 0.8646(2) 0.3138(3) 0.0232(7) Uani 1 1 d . . . . .
H14A H -0.0129 0.8883 0.3565 0.028 Uiso 1 1 calc R U . . .
C15B C 0.0000 0.9005(3) 0.2500 0.0200(13) Uani 1 2 d S T P . .
C16B C 0.0000 0.9775(3) 0.2500 0.0169(12) Uani 1 2 d S T P . .
O1C O 0.03064(16) 0.10289(14) 0.07181(18) 0.0205(7) Uani 1 1 d . . . . .
N1C N 0.12528(19) 0.09393(19) 0.0281(2) 0.0224(8) Uani 1 1 d . . . . .
C1C C 0.0873(2) 0.1263(2) 0.0655(3) 0.0227(10) Uani 1 1 d . . . . .
H1CA H 0.1035 0.1685 0.0882 0.027 Uiso 1 1 calc R U . . .
C2C C 0.1918(3) 0.1236(3) 0.0228(3) 0.0333(12) Uani 1 1 d . . . . .
H2CA H 0.2285 0.0887 0.0363 0.040 Uiso 1 1 calc R U . . .
H2CB H 0.2068 0.1605 0.0608 0.040 Uiso 1 1 calc R U . . .
C3C C 0.1846(3) 0.1509(4) -0.0566(4) 0.063(2) Uani 1 1 d . . . . .
H3CA H 0.2284 0.1723 -0.0558 0.094 Uiso 1 1 calc R U . . .
H3CB H 0.1469 0.1840 -0.0714 0.094 Uiso 1 1 calc R U . . .
H3CC H 0.1740 0.1139 -0.0938 0.094 Uiso 1 1 calc R U . . .
C4C C 0.1033(2) 0.0259(2) -0.0042(3) 0.0256(10) Uani 1 1 d . . . . .
H4CA H 0.1234 0.0165 -0.0457 0.031 Uiso 1 1 calc R U . . .
H4CB H 0.0519 0.0244 -0.0266 0.031 Uiso 1 1 calc R U . . .
C5C C 0.1279(3) -0.0285(2) 0.0593(3) 0.0363(12) Uani 1 1 d . . . . .
H5CA H 0.1123 -0.0728 0.0372 0.054 Uiso 1 1 calc R U . . .
H5CB H 0.1081 -0.0191 0.1005 0.054 Uiso 1 1 calc R U . . .
H5CC H 0.1788 -0.0279 0.0804 0.054 Uiso 1 1 calc R U . . .
O1D O 0.1867(2) 0.26377(18) 0.1456(2) 0.0486(11) Uani 1 1 d . . . . .
N1D N 0.2131(3) 0.2985(2) 0.2718(3) 0.0576(15) Uani 1 1 d . . . . .
C1D C 0.1851(3) 0.2573(2) 0.2117(3) 0.0366(12) Uani 1 1 d . . . . .
H1DA H 0.1614 0.2188 0.2214 0.044 Uiso 1 1 calc R U . . .
C2D C 0.2094(5) 0.2833(4) 0.3512(4) 0.081(2) Uani 1 1 d . U . . .
H2DA H 0.1790 0.2439 0.3484 0.098 Uiso 1 1 calc R U . . .
H2DB H 0.1885 0.3221 0.3696 0.098 Uiso 1 1 calc R U . . .
C3D C 0.2812(7) 0.2691(5) 0.4080(6) 0.127(4) Uani 1 1 d . U . . .
H3DA H 0.2763 0.2452 0.4527 0.191 Uiso 1 1 calc R U . . .
H3DB H 0.3058 0.3116 0.4249 0.191 Uiso 1 1 calc DR U . . .
H3DC H 0.3078 0.2413 0.3832 0.191 Uiso 1 1 calc R U . . .
C4D C 0.2279(5) 0.3694(4) 0.2578(6) 0.031(3) Uani 0.58(2) 1 d . . P A 1
H4DA H 0.2226 0.3987 0.2991 0.037 Uiso 0.58(2) 1 calc R U P A 1
H4DB H 0.1956 0.3851 0.2079 0.037 Uiso 0.58(2) 1 calc R U P A 1
C5D C 0.3058(8) 0.3711(7) 0.2568(8) 0.045(3) Uani 0.58(2) 1 d . . P A 1
H5DA H 0.3178 0.4167 0.2456 0.067 Uiso 0.58(2) 1 d R U P A 1
H5DB H 0.3105 0.3403 0.2170 0.067 Uiso 0.58(2) 1 d R U P A 1
H5DC H 0.3371 0.3569 0.3071 0.067 Uiso 0.58(2) 1 d R U P A 1
C4E C 0.2890(10) 0.3326(12) 0.2684(11) 0.064(6) Uani 0.42(2) 1 d . . P A 2
H4E1 H 0.3248 0.3309 0.3198 0.076 Uiso 0.42(2) 1 d DR U P A 2
H4E2 H 0.3065 0.3085 0.2311 0.076 Uiso 0.42(2) 1 d R U P A 2
C5E C 0.2705(13) 0.4014(13) 0.2451(10) 0.071(8) Uani 0.42(2) 1 d . . P A 2
H5E1 H 0.2400 0.4023 0.1916 0.106 Uiso 0.42(2) 1 calc R U P A 2
H5E2 H 0.3129 0.4272 0.2498 0.106 Uiso 0.42(2) 1 calc R U P A 2
H5E3 H 0.2462 0.4213 0.2782 0.106 Uiso 0.42(2) 1 calc R U P A 2
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'
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_1
_geom_angle_site_symmetry_3
O1C Zn1 O1B 103.37(12) . .
O1C Zn1 O2A 103.52(14) . 2
O1B Zn1 O2A 90.63(12) . 2
O1C Zn1 O2B 96.96(12) . 2_545
O1B Zn1 O2B 159.44(13) . 2_545
O2A Zn1 O2B 87.55(13) 2 2_545
O1C Zn1 O1A 96.92(13) . .
O1B Zn1 O1A 88.26(12) . .
O2A Zn1 O1A 159.22(15) 2 .
O2B Zn1 O1A 86.27(13) 2_545 .
O1C Zn1 Zn1 173.06(9) . 2
O1B Zn1 Zn1 79.63(9) . 2
O2A Zn1 Zn1 82.58(11) 2 2
O2B Zn1 Zn1 79.83(9) 2_545 2
O1A Zn1 Zn1 76.81(10) . 2
C1A O1A Zn1 130.0(3) . .
C1A O2A Zn1 123.6(3) . 2
C1B O1B Zn1 126.9(3) . .
C16B O2B Zn1 126.6(3) . 2_565
O2A C1A O1A 124.8(4) . .
O2A C1A C2A 117.3(4) . .
O1A C1A C2A 118.0(4) . .
C7A C2A C3A 118.6(4) . .
C7A C2A C1A 121.0(4) . .
C3A C2A C1A 120.3(4) . .
C4A C3A C2A 120.5(4) . .
C3A C4A C5A 121.0(4) . .
C6A C5A C4A 118.1(4) . .
C6A C5A C8A 122.0(4) . .
C4A C5A C8A 119.9(4) . .
C7A C6A C5A 120.7(4) . .
C6A C7A C2A 121.0(4) . .
C9A C8A C10A 120.5(4) . .
C9A C8A C5A 119.6(4) . .
C10A C8A C5A 119.8(4) . .
C10A C9A C8A 119.4(4) 5_656 .
C10A C9A C11A 119.5(4) 5_656 .
C8A C9A C11A 120.9(4) . .
C9A C10A C8A 120.0(4) 5_656 .
C9A C10A C12A 120.2(4) 5_656 .
C8A C10A C12A 119.8(4) . .
O1B C1B O1B 125.3(5) . 2
O1B C1B C2B 117.3(3) . .
O1B C1B C2B 117.3(3) 2 .
C3B C2B C3B 118.7(5) . 2
C3B C2B C1B 120.7(3) . .
C3B C2B C1B 120.7(3) 2 .
C4B C3B C2B 121.0(4) . .
C3B C4B C5B 120.6(4) . .
C4B C5B C4B 118.3(5) . 2
C4B C5B C6B 120.9(3) . .
C4B C5B C6B 120.9(3) 2 .
C7B C6B C7B 121.3(5) 2 .
C7B C6B C5B 119.3(3) 2 .
C7B C6B C5B 119.3(3) . .
C8B C7B C6B 119.2(4) . .
C8B C7B C10B 119.9(4) . .
C6B C7B C10B 120.9(4) . .
C9B C8B C7B 119.5(4) . .
C9B C8B C11B 121.3(4) . .
C7B C8B C11B 119.2(3) . .
C8B C9B C8B 121.2(5) 2 .
C8B C9B C12B 119.4(3) 2 .
C8B C9B C12B 119.4(3) . .
C13B C12B C13B 117.9(5) . 2
C13B C12B C9B 121.1(3) . .
C13B C12B C9B 121.1(3) 2 .
C14B C13B C12B 121.2(4) . .
C13B C14B C15B 120.0(4) . .
C14B C15B C14B 119.6(5) 2 .
C14B C15B C16B 120.2(3) 2 .
C14B C15B C16B 120.2(3) . .
O2B C16B O2B 126.0(5) 2 .
O2B C16B C15B 117.0(3) 2 .
O2B C16B C15B 117.0(3) . .
C1C O1C Zn1 121.7(3) . .
C1C N1C C4C 119.4(4) . .
C1C N1C C2C 121.0(4) . .
C4C N1C C2C 119.5(4) . .
O1C C1C N1C 123.3(4) . .
N1C C2C C3C 113.0(4) . .
N1C C4C C5C 110.6(4) . .
C1D N1D C4D 119.6(6) . .
C1D N1D C2D 122.0(5) . .
C4D N1D C2D 115.6(6) . .
C1D N1D C4E 111.3(7) . .
C2D N1D C4E 116.0(8) . .
O1D C1D N1D 127.4(5) . .
N1D C2D C3D 111.5(8) . .
N1D C4D C5D 106.2(8) . .
C5E C4E N1D 103.8(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1C 1.980(3) .
Zn1 O1B 2.014(3) .
Zn1 O2A 2.021(3) 2
Zn1 O2B 2.028(3) 2_545
Zn1 O1A 2.061(3) .
Zn1 Zn1 2.9502(10) 2
O1A C1A 1.262(6) .
O2A C1A 1.258(6) .
O2A Zn1 2.021(3) 2
O1B C1B 1.264(4) .
O2B C16B 1.261(4) .
O2B Zn1 2.028(3) 2_565
C1A C2A 1.505(6) .
C2A C7A 1.390(6) .
C2A C3A 1.391(6) .
C3A C4A 1.384(7) .
C4A C5A 1.399(6) .
C5A C6A 1.393(6) .
C5A C8A 1.491(6) .
C6A C7A 1.382(6) .
C8A C9A 1.400(6) .
C8A C10A 1.406(6) .
C9A C10A 1.399(6) 5_656
C9A C11A 1.511(6) .
C10A C9A 1.399(6) 5_656
C10A C12A 1.514(6) .
C1B O1B 1.264(4) 2
C1B C2B 1.494(8) .
C2B C3B 1.389(5) .
C2B C3B 1.389(5) 2
C3B C4B 1.379(7) .
C4B C5B 1.401(5) .
C5B C4B 1.401(5) 2
C5B C6B 1.492(7) .
C6B C7B 1.403(5) 2
C6B C7B 1.403(5) .
C7B C8B 1.401(6) .
C7B C10B 1.517(6) .
C8B C9B 1.400(5) .
C8B C11B 1.517(6) .
C9B C8B 1.400(5) 2
C9B C12B 1.494(7) .
C12B C13B 1.401(5) .
C12B C13B 1.401(5) 2
C13B C14B 1.384(6) .
C14B C15B 1.393(5) .
C15B C14B 1.393(5) 2
C15B C16B 1.501(8) .
C16B O2B 1.261(4) 2
O1C C1C 1.253(5) .
N1C C1C 1.319(6) .
N1C C4C 1.457(5) .
N1C C2C 1.472(6) .
C2C C3C 1.486(8) .
C4C C5C 1.520(7) .
O1D C1D 1.206(7) .
N1D C1D 1.318(7) .
N1D C4D 1.452(9) .
N1D C2D 1.481(8) .
N1D C4E 1.67(2) .
C2D C3D 1.491(14) .
C4D C5D 1.551(19) .
C4E C5E 1.42(4) .
