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#$Date: 2021-10-18 12:51:58 +0300 (Mon, 18 Oct 2021) $
#$Revision: 270007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/49/1564986.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_1564986
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 Co N2 O4), 2(C5 H11 N O)'
_chemical_formula_sum            'C76 H76 Co2 N6 O10'
_chemical_formula_weight         1351.28
_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                 123.393(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4745(15)
_cell_length_b                   19.5176(10)
_cell_length_c                   19.0695(14)
_cell_measurement_reflns_used    1676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0843
_cell_measurement_theta_min      2.9514
_cell_volume                     6983.9(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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0481
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            11898
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.957
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.537
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrysAlis
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.285
_exptl_crystal_description       block
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         6445
_refine_ls_number_restraints     62
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1252
_refine_ls_R_factor_gt           0.0695
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1048P)²+6.4294P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1805
_refine_ls_wR_factor_ref         0.2215
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3839
_reflns_number_total             6445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            comp6_pb_2495_Druta.cif
_cod_data_source_block           pb_2495_Druta
_cod_original_cell_volume        6983.9(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1564986
_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   0.847
_shelx_estimated_absorpt_t_max   0.909
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
Co1 Co 1.01228(3) 1.06304(3) 0.33387(4) 0.0280(2) Uani 1 1 d . . . . .
O1A O 0.90843(17) 1.06368(18) 0.2065(2) 0.0436(9) Uani 1 1 d . . . . .
O2A O 0.87846(17) 1.05812(18) 0.0756(2) 0.0435(9) Uani 1 1 d . . . . .
C1A C 0.8617(3) 1.0575(3) 0.1291(3) 0.0387(12) Uani 1 1 d . . . . .
C2A C 0.7862(3) 1.0466(3) 0.1019(3) 0.0430(13) Uani 1 1 d . . . . .
C3A C 0.7333(3) 1.0398(3) 0.0190(3) 0.0595(18) Uani 1 1 d . . . . .
H23 H 0.7441 1.0429 -0.0215 0.071 Uiso 1 1 calc R U . . .
C4A C 0.6632(3) 1.0283(4) -0.0054(3) 0.0652(19) Uani 1 1 d . . . . .
H22 H 0.6277 1.0231 -0.0621 0.078 Uiso 1 1 calc R U . . .
C5A C 0.6458(3) 1.0246(3) 0.0535(3) 0.0512(15) Uani 1 1 d . . . . .
C6A C 0.6987(3) 1.0332(4) 0.1364(4) 0.072(2) Uani 1 1 d . . . . .
H20 H 0.6876 1.0328 0.1766 0.087 Uiso 1 1 calc R U . . .
C7A C 0.7687(3) 1.0425(4) 0.1610(3) 0.0640(19) Uani 1 1 d . . . . .
H19 H 0.8044 1.0461 0.2178 0.077 Uiso 1 1 calc R U . . .
C8A C 0.5703(3) 1.0122(3) 0.0264(3) 0.0505(15) Uani 1 1 d . . . . .
C9A C 0.5433(3) 0.9453(3) 0.0061(4) 0.0559(16) Uani 1 1 d . . . . .
C10A C 0.5281(3) 1.0668(3) 0.0214(3) 0.0536(15) Uani 1 1 d . . . . .
C11A C 0.5902(3) 0.8872(4) 0.0129(5) 0.093(3) Uani 1 1 d . . . . .
H28A H 0.5761 0.8728 -0.0423 0.140 Uiso 1 1 calc R U . . .
H28B H 0.5856 0.8496 0.0420 0.140 Uiso 1 1 calc R U . . .
H28C H 0.6389 0.9023 0.0435 0.140 Uiso 1 1 calc R U . . .
C12A C 0.5581(4) 1.1388(4) 0.0421(5) 0.079(2) Uani 1 1 d . . . . .
H26A H 0.5972 1.1419 0.0352 0.118 Uiso 1 1 calc R U . . .
H26B H 0.5744 1.1495 0.0991 0.118 Uiso 1 1 calc R U . . .
H26C H 0.5216 1.1707 0.0050 0.118 Uiso 1 1 calc R U . . .
O1B O 1.00663(18) 0.96094(17) 0.3129(2) 0.0391(8) Uani 1 1 d . . . . .
O2B O 0.99396(17) 0.16496(16) 0.1867(2) 0.0398(8) Uani 1 1 d . . . . .
C1B C 1.0000 0.9313(4) 0.2500 0.0380(17) Uani 1 2 d S T P . .
C2B C 1.0000 0.8547(4) 0.2500 0.0416(18) Uani 1 2 d S T P . .
C3B C 1.0056(3) 0.8176(3) 0.3160(4) 0.0579(17) Uani 1 1 d . . . . .
H3 H 1.0091 0.8407 0.3609 0.069 Uiso 1 1 calc R U . . .
C4B C 1.0058(4) 0.7478(3) 0.3149(4) 0.0663(19) Uani 1 1 d . . . . .
H4 H 1.0101 0.7242 0.3598 0.080 Uiso 1 1 calc R U . . .
C5B C 1.0000 0.7112(4) 0.2500 0.049(2) Uani 1 2 d S T P . .
C6B C 1.0000 0.6346(4) 0.2500 0.048(2) Uani 1 2 d S T P . .
C7B C 1.0609(3) 0.5995(3) 0.2674(3) 0.0504(14) Uani 1 1 d . . . . .
C8B C 1.0611(3) 0.5274(3) 0.2658(3) 0.0457(13) Uani 1 1 d . . . . .
C9B C 1.0000 0.4918(4) 0.2500 0.0428(19) Uani 1 2 d S T P . .
C10B C 1.1281(3) 0.6371(3) 0.2906(4) 0.0726(19) Uani 1 1 d . . . . .
H8A H 1.1682 0.6163 0.3396 0.109 Uiso 1 1 calc R U . . .
H8B H 1.1244 0.6842 0.3023 0.109 Uiso 1 1 calc R U . . .
H8C H 1.1344 0.6346 0.2448 0.109 Uiso 1 1 calc R U . . .
C11B C 1.1252(3) 0.4882(3) 0.2824(4) 0.0632(17) Uani 1 1 d . . . . .
H10A H 1.1231 0.4833 0.2310 0.095 Uiso 1 1 calc R U . . .
H10B H 1.1257 0.4437 0.3042 0.095 Uiso 1 1 calc R U . . .
H10C H 1.1677 0.5126 0.3227 0.095 Uiso 1 1 calc R U . . .
C12B C 1.0000 0.4151(4) 0.2500 0.0458(19) Uani 1 2 d S T P . .
C13B C 0.9961(3) 0.3784(3) 0.1851(3) 0.0539(16) Uani 1 1 d . . . . .
H13 H 0.9935 0.4018 0.1410 0.065 Uiso 1 1 calc R U . . .
C14B C 0.9961(3) 0.3075(3) 0.1853(3) 0.0516(15) Uani 1 1 d . . . . .
H14 H 0.9933 0.2840 0.1411 0.062 Uiso 1 1 calc R U . . .
C15B C 1.0000 0.2708(4) 0.2500 0.0391(17) Uani 1 2 d S T P . .
C16B C 1.0000 0.1947(4) 0.2500 0.0343(16) Uani 1 2 d S T P . .
N1C N 0.9545(2) 1.0612(2) 0.3873(2) 0.0337(9) Uani 1 1 d . . . . .
N2C N 0.8862(2) 1.0950(2) 0.4298(3) 0.0401(10) Uani 1 1 d . . . . .
C1C C 0.9282(3) 1.1141(3) 0.4029(3) 0.0412(13) Uani 1 1 d . . . . .
H29 H 0.9372 1.1594 0.3964 0.049 Uiso 1 1 calc R U . . .
C2C C 0.8870(3) 1.0243(3) 0.4312(4) 0.0553(15) Uani 1 1 d . . . . .
H30 H 0.8632 0.9959 0.4472 0.066 Uiso 1 1 calc R U . . .
C3C C 0.9287(3) 1.0048(3) 0.4049(3) 0.0484(14) Uani 1 1 d . . . . .
H31 H 0.9387 0.9597 0.3995 0.058 Uiso 1 1 calc R U . . .
C4C C 0.8474(3) 1.1400(3) 0.4512(3) 0.0438(13) Uani 1 1 d . . . . .
C5C C 0.8310(4) 1.1190(4) 0.5056(4) 0.083(2) Uani 1 1 d . . . . .
H37 H 0.8452 1.0759 0.5305 0.099 Uiso 1 1 calc R U . . .
C6C C 0.7922(4) 1.1627(4) 0.5245(4) 0.093(3) Uani 1 1 d . . . . .
H36 H 0.7803 1.1477 0.5616 0.111 Uiso 1 1 calc R U . . .
C7C C 0.7713(3) 1.2266(3) 0.4902(3) 0.0476(14) Uani 1 1 d . . . . .
C8C C 0.7903(4) 1.2457(3) 0.4376(5) 0.078(2) Uani 1 1 d . . . . .
H34 H 0.7776 1.2891 0.4137 0.093 Uiso 1 1 calc R U . . .
C9C C 0.8280(4) 1.2030(3) 0.4174(5) 0.082(2) Uani 1 1 d . . . . .
H33 H 0.8399 1.2180 0.3804 0.098 Uiso 1 1 calc R U . . .
O1D O 0.5642(8) 0.3116(9) 0.0436(6) 0.299(8) Uani 1 1 d D U . . .
N1D N 0.6825(11) 0.3136(17) 0.1294(14) 0.408(11) Uani 1 1 d D U . . .
C1D C 0.6239(11) 0.3121(11) 0.0512(14) 0.340(12) Uani 1 1 d D U . . .
H38 H 0.6277 0.3122 0.0050 0.408 Uiso 1 1 d DR U . . .
C2D C 0.7454(11) 0.3166(13) 0.1356(17) 0.375(11) Uani 1 1 d D U . . .
H41A H 0.7754 0.3493 0.1794 0.450 Uiso 1 1 calc R U . . .
H41B H 0.7360 0.3352 0.0833 0.450 Uiso 1 1 calc DR U . . .
C3D C 0.7882(13) 0.2521(13) 0.1538(17) 0.392(9) Uani 1 1 d D U . . .
H42A H 0.8311 0.2624 0.1563 0.588 Uiso 1 1 calc R U . . .
H42B H 0.8002 0.2334 0.2066 0.588 Uiso 1 1 calc R U . . .
H42C H 0.7606 0.2193 0.1100 0.588 Uiso 1 1 calc R U . . .
C4D C 0.6820(13) 0.3042(13) 0.1999(14) 0.375(11) Uani 1 1 d D U . . .
H39A H 0.7100 0.2649 0.2325 0.450 Uiso 1 1 calc R U . . .
H39B H 0.6342 0.3010 0.1879 0.450 Uiso 1 1 calc R U . . .
C5D C 0.7182(13) 0.3722(13) 0.2413(17) 0.392(9) Uani 1 1 d D U . . .
H40A H 0.7037 0.3799 0.2796 0.588 Uiso 1 1 d R U . . .
H40B H 0.7040 0.4106 0.2040 0.588 Uiso 1 1 d R U . . .
H40C H 0.7689 0.3672 0.2719 0.588 Uiso 1 1 d 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'
Co Co 0.3494 0.9721 '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
O2B Co1 O1B 160.57(14) 2_765 .
O2B Co1 N1C 96.79(15) 2_765 .
O1B Co1 N1C 95.37(14) . .
O2B Co1 O2A 97.49(13) 2_765 2_755
O1B Co1 O2A 92.03(14) . 2_755
N1C Co1 O2A 111.61(14) . 2_755
O2B Co1 O1A 82.28(13) 2_765 .
O1B Co1 O1A 82.98(13) . .
N1C Co1 O1A 88.37(14) . .
O2A Co1 O1A 159.82(13) 2_755 .
O2B Co1 O1A 85.04(13) 2_765 2_755
O1B Co1 O1A 85.12(13) . 2_755
N1C Co1 O1A 171.67(14) . 2_755
O2A Co1 O1A 60.06(12) 2_755 2_755
O1A Co1 O1A 99.94(11) . 2_755
O2B Co1 C1A 92.54(15) 2_765 2_755
O1B Co1 C1A 87.21(15) . 2_755
N1C Co1 C1A 141.72(16) . 2_755
O2A Co1 C1A 30.15(14) 2_755 2_755
O1A Co1 C1A 129.74(15) . 2_755
O1A Co1 C1A 29.95(14) 2_755 2_755
O2B Co1 Co1 80.62(9) 2_765 2_755
O1B Co1 Co1 80.25(9) . 2_755
N1C Co1 Co1 138.91(11) . 2_755
O2A Co1 Co1 109.37(10) 2_755 2_755
O1A Co1 Co1 50.55(9) . 2_755
O1A Co1 Co1 49.39(8) 2_755 2_755
C1A Co1 Co1 79.23(12) 2_755 2_755
C1A O1A Co1 163.6(3) . .
C1A O1A Co1 84.6(3) . 2_755
Co1 O1A Co1 80.06(10) . 2_755
C1A O2A Co1 94.0(3) . 2_755
O1A C1A O2A 121.1(5) . .
O1A C1A C2A 118.4(4) . .
O2A C1A C2A 120.5(5) . .
O1A C1A Co1 65.4(3) . 2_755
O2A C1A Co1 55.8(2) . 2_755
C2A C1A Co1 173.4(4) . 2_755
C3A C2A C7A 118.8(5) . .
C3A C2A C1A 121.0(5) . .
C7A C2A C1A 120.2(5) . .
C2A C3A C4A 120.4(5) . .
C5A C4A C3A 120.7(5) . .
C6A C5A C4A 118.5(5) . .
C6A C5A C8A 121.3(5) . .
C4A C5A C8A 120.2(5) . .
C5A C6A C7A 120.8(5) . .
C6A C7A C2A 120.7(5) . .
C10A C8A C9A 121.1(5) . .
C10A C8A C5A 120.0(6) . .
C9A C8A C5A 118.9(5) . .
C8A C9A C10A 119.5(5) . 5_675
C8A C9A C11A 120.1(5) . .
C10A C9A C11A 120.4(6) 5_675 .
C8A C10A C9A 119.3(6) . 5_675
C8A C10A C12A 120.1(5) . .
C9A C10A C12A 120.5(6) 5_675 .
C1B O1B Co1 126.9(4) . .
C16B O2B Co1 126.2(4) . 2_745
O1B C1B O1B 125.5(6) . 2_755
O1B C1B C2B 117.2(3) . .
O1B C1B C2B 117.2(3) 2_755 .
C3B C2B C3B 117.7(7) . 2_755
C3B C2B C1B 121.2(3) . .
C3B C2B C1B 121.2(3) 2_755 .
C4B C3B C2B 120.2(5) . .
C3B C4B C5B 122.4(6) . .
C4B C5B C4B 117.1(7) . 2_755
C4B C5B C6B 121.4(4) . .
C4B C5B C6B 121.4(4) 2_755 .
C7B C6B C7B 121.3(7) . 2_755
C7B C6B C5B 119.4(3) . .
C7B C6B C5B 119.4(3) 2_755 .
C6B C7B C8B 119.9(5) . .
C6B C7B C10B 121.5(5) . .
C8B C7B C10B 118.6(5) . .
C7B C8B C9B 118.8(5) . .
C7B C8B C11B 121.2(5) . .
C9B C8B C11B 120.0(5) . .
C8B C9B C8B 121.1(7) 2_755 .
C8B C9B C12B 119.4(3) 2_755 .
C8B C9B C12B 119.4(3) . .
C13B C12B C13B 118.0(7) . 2_755
C13B C12B C9B 121.0(3) . .
C13B C12B C9B 121.0(3) 2_755 .
C14B C13B C12B 120.9(5) . .
C13B C14B C15B 121.2(5) . .
C14B C15B C14B 117.9(7) . 2_755
C14B C15B C16B 121.1(3) . .
C14B C15B C16B 121.1(3) 2_755 .
O2B C16B O2B 126.0(6) 2_755 .
O2B C16B C15B 117.0(3) 2_755 .
O2B C16B C15B 117.0(3) . .
C1C N1C C3C 105.9(4) . .
C1C N1C Co1 126.4(3) . .
C3C N1C Co1 127.4(3) . .
C1C N2C C2C 106.2(4) . .
C1C N2C C4C 126.5(5) . .
C2C N2C C4C 127.3(4) . .
N1C C1C N2C 111.6(5) . .
C3C C2C N2C 106.4(5) . .
C2C C3C N1C 110.0(5) . .
C9C C4C C5C 119.6(5) . .
C9C C4C N2C 120.6(5) . .
C5C C4C N2C 119.8(5) . .
C4C C5C C6C 119.2(6) . .
C7C C6C C5C 122.1(6) . .
C8C C7C C6C 116.4(5) . .
C8C C7C C7C 121.5(7) . 7_676
C6C C7C C7C 122.1(7) . 7_676
C7C C8C C9C 122.4(6) . .
C4C C9C C8C 120.3(6) . .
C1D N1D C2D 115.9(15) . .
C1D N1D C4D 124.0(17) . .
C2D N1D C4D 120(2) . .
O1D C1D N1D 117.1(18) . .
N1D C2D C3D 119(2) . .
N1D C4D C5D 96(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2B 2.017(3) 2_765
Co1 O1B 2.023(3) .
Co1 N1C 2.045(4) .
Co1 O2A 2.086(3) 2_755
Co1 O1A 2.259(3) .
Co1 O1A 2.298(3) 2_755
Co1 C1A 2.516(5) 2_755
Co1 Co1 2.9315(12) 2_755
O1A C1A 1.261(6) .
O1A Co1 2.298(3) 2_755
O2A C1A 1.267(6) .
O2A Co1 2.086(3) 2_755
C1A C2A 1.493(7) .
C1A Co1 2.516(5) 2_755
C2A C3A 1.364(7) .
C2A C7A 1.384(7) .
C3A C4A 1.394(7) .
C4A C5A 1.381(7) .
C5A C6A 1.368(7) .
C5A C8A 1.495(7) .
C6A C7A 1.383(7) .
C8A C10A 1.397(8) .
C8A C9A 1.401(8) .
C9A C10A 1.405(8) 5_675
C9A C11A 1.504(8) .
C10A C9A 1.406(8) 5_675
C10A C12A 1.514(8) .
O1B C1B 1.265(4) .
O2B C16B 1.278(4) .
O2B Co1 2.017(3) 2_745
C1B O1B 1.265(4) 2_755
C1B C2B 1.495(9) .
C2B C3B 1.396(6) .
C2B C3B 1.396(6) 2_755
C3B C4B 1.363(7) .
C4B C5B 1.372(7) .
C5B C4B 1.372(7) 2_755
C5B C6B 1.493(9) .
C6B C7B 1.398(7) .
C6B C7B 1.398(7) 2_755
C7B C8B 1.408(7) .
C7B C10B 1.508(8) .
C8B C9B 1.415(6) .
C8B C11B 1.503(8) .
C9B C8B 1.415(6) 2_755
C9B C12B 1.497(10) .
C12B C13B 1.389(6) .
C12B C13B 1.389(6) 2_755
C13B C14B 1.384(7) .
C14B C15B 1.387(6) .
C15B C14B 1.387(6) 2_755
C15B C16B 1.486(9) .
C16B O2B 1.278(4) 2_755
N1C C1C 1.303(6) .
N1C C3C 1.370(6) .
N2C C1C 1.352(6) .
N2C C2C 1.380(7) .
N2C C4C 1.444(6) .
C2C C3C 1.338(7) .
C4C C9C 1.344(8) .
C4C C5C 1.344(7) .
C5C C6C 1.402(8) .
C6C C7C 1.366(9) .
C7C C8C 1.342(8) .
C7C C7C 1.510(10) 7_676
C8C C9C 1.385(8) .
O1D C1D 1.268(16) .
N1D C1D 1.342(10) .
N1D C2D 1.354(9) .
N1D C4D 1.363(9) .
C2D C3D 1.50(2) .
C4D C5D 1.53(2) .
