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#$Date: 2021-10-18 12:50:27 +0300 (Mon, 18 Oct 2021) $
#$Revision: 270006 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564985.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_1564985
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(C33 H27 N2 O4 Zn), 2(C5 H11 N O)'
_chemical_formula_sum            'C76 H76 N6 O10 Zn2'
_chemical_formula_weight         1364.16
_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                 123.068(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4457(14)
_cell_length_b                   19.4713(5)
_cell_length_c                   19.1226(14)
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1191
_cell_measurement_theta_min      2.9529
_cell_volume                     7003.8(11)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9914
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12252
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.997
_diffrn_reflns_theta_min         2.959
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92110
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_description       prism
_exptl_crystal_F_000             2856
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     432
_refine_ls_number_reflns         6833
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0565P)²+8.2271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1239
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5175
_reflns_number_total             6833
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            comp5_V_2435_Druta.cif
_cod_data_source_block           V_2435_Druta
_cod_original_cell_volume        7003.8(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564985
_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   0.796
_shelx_estimated_absorpt_t_max   0.877
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 1.00850(2) 1.06046(2) 0.33379(2) 0.02407(11) Uani 1 1 d . . . . .
O1A O 0.90717(10) 1.06124(11) 0.21268(14) 0.0447(5) Uani 1 1 d . . . . .
O2A O 0.88147(10) 1.05696(10) 0.08318(14) 0.0399(5) Uani 1 1 d . . . . .
C1A C 0.86349(15) 1.05555(14) 0.1359(2) 0.0357(7) Uani 1 1 d . . . . .
C2A C 0.78730(15) 1.04563(16) 0.1059(2) 0.0382(7) Uani 1 1 d . . . . .
C3A C 0.76813(17) 1.0423(2) 0.1630(2) 0.0623(11) Uani 1 1 d . . . . .
H19 H 0.8026 1.0467 0.2196 0.075 Uiso 1 1 calc R U . . .
C4A C 0.69784(18) 1.0325(2) 0.1365(2) 0.0685(12) Uani 1 1 d . . . . .
H20 H 0.6857 1.0315 0.1758 0.082 Uiso 1 1 calc R U . . .
C5A C 0.64574(16) 1.02435(19) 0.0539(2) 0.0473(8) Uani 1 1 d . . . . .
C6A C 0.66518(16) 1.0281(2) -0.0029(2) 0.0568(10) Uani 1 1 d . . . . .
H22 H 0.6307 1.0233 -0.0595 0.068 Uiso 1 1 calc R U . . .
C7A C 0.73530(16) 1.0391(2) 0.0229(2) 0.0523(9) Uani 1 1 d . . . . .
H23 H 0.7472 1.0420 -0.0166 0.063 Uiso 1 1 calc R U . . .
C8A C 0.56977(15) 1.01153(18) 0.0260(2) 0.0430(8) Uani 1 1 d . . . . .
C9A C 0.54245(17) 0.94547(18) 0.0052(2) 0.0494(9) Uani 1 1 d . . . . .
C10A C 0.52841(17) 1.06655(18) 0.0216(2) 0.0480(8) Uani 1 1 d . . . . .
C11A C 0.5895(2) 0.8860(2) 0.0127(3) 0.0859(15) Uani 1 1 d . . . . .
H28A H 0.5805 0.8755 -0.0412 0.129 Uiso 1 1 calc R U . . .
H28B H 0.5791 0.8465 0.0343 0.129 Uiso 1 1 calc R U . . .
H28C H 0.6385 0.8985 0.0500 0.129 Uiso 1 1 calc R U . . .
C12A C 0.5582(2) 1.1382(2) 0.0421(3) 0.0706(12) Uani 1 1 d . . . . .
H26A H 0.6028 1.1390 0.0463 0.106 Uiso 1 1 calc R U . . .
H26B H 0.5652 1.1523 0.0942 0.106 Uiso 1 1 calc R U . . .
H26C H 0.5255 1.1690 -0.0013 0.106 Uiso 1 1 calc R U . . .
O1B O 1.00663(11) 0.95880(10) 0.31270(14) 0.0384(5) Uani 1 1 d . . . . .
O2B O 0.99319(10) 0.16229(9) 0.18693(13) 0.0339(5) Uani 1 1 d . . . . .
C1B C 1.0000 0.92922(19) 0.2500 0.0337(9) Uani 1 2 d S T P . .
C2B C 1.0000 0.85250(19) 0.2500 0.0368(10) Uani 1 2 d S T P . .
C3B C 1.0038(2) 0.81614(16) 0.3152(2) 0.0501(9) Uani 1 1 d . . . . .
H3 H 1.0063 0.8396 0.3591 0.060 Uiso 1 1 calc R U . . .
C4B C 1.0039(2) 0.74575(16) 0.3143(2) 0.0580(10) Uani 1 1 d . . . . .
H4 H 1.0066 0.7220 0.3582 0.070 Uiso 1 1 calc R U . . .
C5B C 1.0000 0.7090(2) 0.2500 0.0451(11) Uani 1 2 d S T P . .
C6B C 1.0000 0.6320(2) 0.2500 0.0420(11) Uani 1 2 d S T P . .
C7B C 1.06147(18) 0.59641(15) 0.2688(2) 0.0436(8) Uani 1 1 d . . . . .
C8B C 1.06101(17) 0.52462(15) 0.2672(2) 0.0392(7) Uani 1 1 d . . . . .
C9B C 1.0000 0.4891(2) 0.2500 0.0373(10) Uani 1 2 d S T P . .
C10B C 1.1284(2) 0.63542(18) 0.2928(3) 0.0671(11) Uani 1 1 d . . . . .
H8A H 1.1661 0.6224 0.3481 0.101 Uiso 1 1 calc R U . . .
H8B H 1.1198 0.6839 0.2913 0.101 Uiso 1 1 calc R U . . .
H8C H 1.1418 0.6247 0.2542 0.101 Uiso 1 1 calc R U . . .
C11B C 1.1258(2) 0.48556(18) 0.2843(3) 0.0582(10) Uani 1 1 d . . . . .
H10A H 1.1245 0.4810 0.2335 0.087 Uiso 1 1 calc R U . . .
H10B H 1.1262 0.4408 0.3056 0.087 Uiso 1 1 calc R U . . .
H10C H 1.1680 0.5101 0.3247 0.087 Uiso 1 1 calc R U . . .
C12B C 1.0000 0.4126(2) 0.2500 0.0371(10) Uani 1 2 d S T P . .
C13B C 0.99510(19) 0.37558(15) 0.1848(2) 0.0459(8) Uani 1 1 d . . . . .
H13 H 0.9919 0.3990 0.1405 0.055 Uiso 1 1 calc R U . . .
C14B C 0.99490(18) 0.30494(15) 0.1848(2) 0.0427(8) Uani 1 1 d . . . . .
H14 H 0.9913 0.2814 0.1403 0.051 Uiso 1 1 calc R U . . .
C15B C 1.0000 0.26832(19) 0.2500 0.0338(9) Uani 1 2 d S T P . .
C16B C 1.0000 0.19132(19) 0.2500 0.0299(8) Uani 1 2 d S T P . .
N1C N 0.95629(12) 1.05890(11) 0.39196(15) 0.0306(5) Uani 1 1 d . . . . .
N2C N 0.88815(13) 1.09360(13) 0.43436(16) 0.0364(6) Uani 1 1 d . . . . .
C1C C 0.93087(15) 1.11224(15) 0.40851(19) 0.0363(7) Uani 1 1 d . . . . .
H29 H 0.9410 1.1575 0.4031 0.044 Uiso 1 1 calc R U . . .
C2C C 0.88712(18) 1.02323(17) 0.4344(2) 0.0494(9) Uani 1 1 d . . . . .
H30 H 0.8625 0.9953 0.4498 0.059 Uiso 1 1 calc R U . . .
C3C C 0.92857(17) 1.00238(15) 0.4078(2) 0.0433(8) Uani 1 1 d . . . . .
H31 H 0.9372 0.9569 0.4011 0.052 Uiso 1 1 calc R U . . .
C4C C 0.84931(16) 1.13888(16) 0.4545(2) 0.0382(7) Uani 1 1 d . . . . .
C5C C 0.8280(2) 1.20100(19) 0.4178(3) 0.0734(13) Uani 1 1 d . . . . .
H33 H 0.8391 1.2147 0.3796 0.088 Uiso 1 1 calc R U . . .
C6C C 0.7898(2) 1.24457(19) 0.4364(3) 0.0729(13) Uani 1 1 d . . . . .
H34 H 0.7763 1.2874 0.4109 0.088 Uiso 1 1 calc R U . . .
C7C C 0.77138(15) 1.22669(16) 0.4909(2) 0.0414(8) Uani 1 1 d . . . . .
C8C C 0.7933(2) 1.1632(2) 0.5272(3) 0.0793(15) Uani 1 1 d . . . . .
H36 H 0.7816 1.1491 0.5648 0.095 Uiso 1 1 calc R U . . .
C9C C 0.8325(2) 1.1192(2) 0.5100(3) 0.0725(13) Uani 1 1 d . . . . .
H37 H 0.8471 1.0767 0.5361 0.087 Uiso 1 1 calc R U . . .
O1D O 0.5597(5) 0.3132(4) 0.0449(5) 0.230(4) Uani 1 1 d D U . . .
N1D N 0.6793(5) 0.3059(4) 0.1124(6) 0.191(3) Uani 1 1 d D U . . .
C1D C 0.6157(6) 0.3138(4) 0.0452(6) 0.164(4) Uani 1 1 d D U . . .
H38 H 0.6118 0.3202 -0.0053 0.197 Uiso 1 1 calc R U . . .
C2D C 0.6846(6) 0.2992(5) 0.1923(6) 0.232(5) Uani 1 1 d D U . . .
H39A H 0.7150 0.2607 0.2237 0.278 Uiso 1 1 calc R U . . .
H39B H 0.6379 0.2912 0.1824 0.278 Uiso 1 1 calc R U . . .
C3D C 0.7154(9) 0.3647(6) 0.2405(8) 0.385(12) Uani 1 1 d D U . . .
H40A H 0.7009 0.3724 0.2788 0.577 Uiso 1 1 d R U . . .
H40B H 0.7012 0.4031 0.2032 0.577 Uiso 1 1 d R U . . .
H40C H 0.7661 0.3597 0.2711 0.577 Uiso 1 1 d R U . . .
C4D C 0.7482(9) 0.3102(8) 0.1203(15) 0.379(12) Uani 1 1 d D U . . .
H41A H 0.7411 0.3258 0.0681 0.454 Uiso 1 1 calc R U . . .
H41B H 0.7787 0.3430 0.1635 0.454 Uiso 1 1 calc R U . . .
C5D C 0.7812(10) 0.2435(9) 0.1413(17) 0.484(18) Uani 1 1 d D U . . .
H42A H 0.8262 0.2462 0.1465 0.726 Uiso 1 1 calc R U . . .
H42B H 0.7885 0.2285 0.1932 0.726 Uiso 1 1 calc R U . . .
H42C H 0.7510 0.2114 0.0981 0.726 Uiso 1 1 calc R U . . .
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
N1C Zn1 O1B 98.11(8) . .
N1C Zn1 O2B 99.76(8) . 2_765
O1B Zn1 O2B 158.32(8) . 2_765
N1C Zn1 O2A 112.61(9) . 2_755
O1B Zn1 O2A 90.40(8) . 2_755
O2B Zn1 O2A 93.97(8) 2_765 2_755
N1C Zn1 O1A 90.15(9) . .
O1B Zn1 O1A 84.20(9) . .
O2B Zn1 O1A 83.57(8) 2_765 .
O2A Zn1 O1A 157.16(8) 2_755 .
N1C Zn1 Zn1 144.62(7) . 2_755
O1B Zn1 Zn1 79.08(6) . 2_755
O2B Zn1 Zn1 79.24(6) 2_765 2_755
O2A Zn1 Zn1 102.71(6) 2_755 2_755
O1A Zn1 Zn1 54.49(6) . 2_755
C1A O1A Zn1 160.02(19) . .
C1A O2A Zn1 98.81(18) . 2_755
O1A C1A O2A 123.0(3) . .
O1A C1A C2A 117.6(3) . .
O2A C1A C2A 119.4(3) . .
C7A C2A C3A 118.5(3) . .
C7A C2A C1A 122.0(3) . .
C3A C2A C1A 119.4(3) . .
C2A C3A C4A 120.3(3) . .
C5A C4A C3A 121.7(3) . .
C4A C5A C6A 117.7(3) . .
C4A C5A C8A 121.2(3) . .
C6A C5A C8A 121.0(3) . .
C5A C6A C7A 121.0(3) . .
C2A C7A C6A 120.7(3) . .
C9A C8A C10A 121.4(3) . .
C9A C8A C5A 119.6(3) . .
C10A C8A C5A 119.0(3) . .
C8A C9A C10A 119.8(3) . 5_675
C8A C9A C11A 120.3(3) . .
C10A C9A C11A 119.9(3) 5_675 .
C8A C10A C9A 118.8(3) . 5_675
C8A C10A C12A 120.8(3) . .
C9A C10A C12A 120.4(3) 5_675 .
C1B O1B Zn1 128.0(2) . .
C16B O2B Zn1 127.3(2) . 2_745
O1B C1B O1B 125.8(4) . 2_755
O1B C1B C2B 117.12(18) . .
O1B C1B C2B 117.11(18) 2_755 .
C3B C2B C3B 119.0(4) . 2_755
C3B C2B C1B 120.51(19) . .
C3B C2B C1B 120.51(19) 2_755 .
C4B C3B C2B 119.8(3) . .
C3B C4B C5B 121.8(3) . .
C4B C5B C4B 117.8(4) . 2_755
C4B C5B C6B 121.1(2) . .
C4B C5B C6B 121.1(2) 2_755 .
C7B C6B C7B 120.9(4) . 2_755
C7B C6B C5B 119.57(19) . .
C7B C6B C5B 119.57(19) 2_755 .
C8B C7B C6B 119.6(3) . .
C8B C7B C10B 120.1(3) . .
C6B C7B C10B 120.3(3) . .
C7B C8B C9B 119.5(3) . .
C7B C8B C11B 120.3(3) . .
C9B C8B C11B 120.3(3) . .
C8B C9B C8B 121.0(4) 2_755 .
C8B C9B C12B 119.50(18) 2_755 .
C8B C9B C12B 119.50(18) . .
C13B C12B C13B 117.6(4) 2_755 .
C13B C12B C9B 121.18(19) 2_755 .
C13B C12B C9B 121.18(19) . .
C14B C13B C12B 121.1(3) . .
C13B C14B C15B 121.0(3) . .
C14B C15B C14B 118.1(4) 2_755 .
C14B C15B C16B 120.97(18) 2_755 .
C14B C15B C16B 120.97(18) . .
O2B C16B O2B 126.8(4) . 2_755
O2B C16B C15B 116.58(18) . .
O2B C16B C15B 116.58(18) 2_755 .
C1C N1C C3C 105.8(2) . .
C1C N1C Zn1 125.94(18) . .
C3C N1C Zn1 127.17(18) . .
C1C N2C C2C 106.6(2) . .
C1C N2C C4C 126.4(3) . .
C2C N2C C4C 127.0(2) . .
N1C C1C N2C 111.6(2) . .
C3C C2C N2C 106.6(2) . .
C2C C3C N1C 109.3(3) . .
C5C C4C C9C 119.3(3) . .
C5C C4C N2C 120.4(3) . .
C9C C4C N2C 120.3(3) . .
C4C C5C C6C 120.6(3) . .
C7C C6C C5C 122.1(3) . .
C6C C7C C8C 116.4(3) . .
C6C C7C C7C 121.7(4) . 7_676
C8C C7C C7C 121.9(4) . 7_676
C7C C8C C9C 122.3(3) . .
C4C C9C C8C 119.5(3) . .
C1D N1D C4D 128.1(13) . .
C1D N1D C2D 117.2(9) . .
C4D N1D C2D 114.4(12) . .
O1D C1D N1D 123.9(11) . .
N1D C2D C3D 108.1(10) . .
C5D C4D N1D 109.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1C 2.008(2) .
Zn1 O1B 2.0161(19) .
Zn1 O2B 2.0182(18) 2_765
Zn1 O2A 2.085(2) 2_755
Zn1 O1A 2.188(2) .
Zn1 Zn1 3.0133(6) 2_755
O1A C1A 1.249(4) .
O2A C1A 1.274(4) .
O2A Zn1 2.085(2) 2_755
C1A C2A 1.490(4) .
C2A C7A 1.370(4) .
C2A C3A 1.375(4) .
C3A C4A 1.382(4) .
C4A C5A 1.368(5) .
C5A C6A 1.377(4) .
C5A C8A 1.504(4) .
C6A C7A 1.385(4) .
C8A C9A 1.386(5) .
C8A C10A 1.390(5) .
C9A C10A 1.399(4) 5_675
C9A C11A 1.519(5) .
C10A C9A 1.399(4) 5_675
C10A C12A 1.503(5) .
O1B C1B 1.264(3) .
O2B C16B 1.263(2) .
O2B Zn1 2.0181(18) 2_745
C1B O1B 1.264(3) 2_755
C1B C2B 1.494(5) .
C2B C3B 1.395(4) .
C2B C3B 1.395(4) 2_755
C3B C4B 1.371(4) .
C4B C5B 1.383(4) .
C5B C4B 1.383(4) 2_755
C5B C6B 1.500(5) .
C6B C7B 1.404(4) .
C6B C7B 1.404(4) 2_755
C7B C8B 1.398(4) .
C7B C10B 1.515(5) .
C8B C9B 1.404(4) .
C8B C11B 1.511(4) .
C9B C8B 1.403(4) 2_755
C9B C12B 1.491(5) .
C12B C13B 1.390(4) 2_755
C12B C13B 1.390(4) .
C13B C14B 1.376(4) .
C14B C15B 1.385(3) .
C15B C14B 1.385(3) 2_755
C15B C16B 1.499(5) .
C16B O2B 1.263(2) 2_755
N1C C1C 1.305(3) .
N1C C3C 1.377(3) .
N2C C1C 1.346(3) .
N2C C2C 1.370(4) .
N2C C4C 1.433(3) .
C2C C3C 1.344(4) .
C4C C5C 1.349(5) .
C4C C9C 1.360(4) .
C5C C6C 1.384(4) .
C6C C7C 1.359(5) .
C7C C8C 1.371(5) .
C7C C7C 1.494(5) 7_676
C8C C9C 1.391(4) .
O1D C1D 1.254(9) .
N1D C1D 1.307(8) .
N1D C4D 1.472(12) .
N1D C2D 1.473(10) .
C2D C3D 1.503(12) .
C4D C5D 1.440(14) .
