#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:00:48 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179166 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/27/4312756.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_4312756
loop_
_publ_author_name
'José Carranza'
'Conor Brennan'
'Jorunn Sletten'
'Juan Modesto Clemente-Juan'
'Francesc Lloret'
'Miguel Julve'
_publ_section_title
;
 Crystal Structures and Magnetic Properties of
 2,3,5,6-Tetrakis(2-pyridyl)pyrazine (tppz)-Containing Copper(II)
 Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8716
_journal_page_last               8727
_journal_paper_doi               10.1021/ic030244v
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C32 H24 Cu2 N18 O4'
_chemical_formula_weight         851.77
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom if bound to C, difmap if bound to O'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.213(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4621(8)
_cell_length_b                   40.687(4)
_cell_length_c                   10.4565(10)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.2
_cell_volume                     3518.7(6)
_computing_cell_refinement       'SAINT, version 6.02a'
_computing_data_collection       'SMART, version 5.054'
_computing_data_reduction        'SAINT, version 6.02a'
_computing_molecular_graphics    'XP, version 5.1'
_computing_structure_refinement
'SHELXL-97 (Sheldrick, 1997), SHELXTL/PC, version 6.12'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '2K SMART CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1208
_diffrn_reflns_av_sigmaI/netI    0.1251
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            23058
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.00
_diffrn_standards_decay_%        5
_diffrn_standards_number
'50 first frames remeasured at end of experiment'
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  'see line above'
_exptl_absorpt_correction_T_min  'Tmin/Tmax ratio 0.752187'
_exptl_absorpt_correction_type   'empirical, SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rombohedral prism'
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.842
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1409
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0852P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1420
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                3827
_reflns_number_total             6908
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic030244v_si1_1.cif
_cod_data_source_block           34bjc
_cod_original_cell_volume        3518.6(6)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               4312756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.12720(8) 0.215010(15) 0.41961(6) 0.01825(19) Uani 1 1 d . . .
Cu2 Cu 0.16864(9) 0.053985(17) 0.43890(7) 0.0304(2) Uani 1 1 d . . .
O1 O 0.3036(4) 0.21868(9) 0.6169(3) 0.0234(9) Uani 1 1 d . . .
H41 H 0.3417 0.2416 0.6301 0.028 Uiso 1 1 d R . .
H42 H 0.2743 0.2088 0.6862 0.028 Uiso 1 1 d R . .
O2 O 0.3776(6) 0.13768(11) 0.6609(5) 0.0538(14) Uani 1 1 d . . .
H43 H 0.4272 0.1433 0.7637 0.065 Uiso 1 1 d R . .
H44 H 0.4280 0.1130 0.6737 0.065 Uiso 1 1 d R . .
O3 O 0.4438(6) 0.07177(12) 0.6710(5) 0.0622(15) Uani 1 1 d . . .
H45 H 0.5191 0.0650 0.6198 0.075 Uiso 1 1 d R . .
H46 H 0.5148 0.0594 0.7771 0.075 Uiso 1 1 d R . .
O4 O 0.3790(6) 0.36968(11) 0.7182(5) 0.0559(14) Uani 1 1 d . . .
H47 H 0.3544 0.3761 0.6169 0.067 Uiso 1 1 d R . .
H48 H 0.4511 0.3884 0.6834 0.067 Uiso 1 1 d R . .
N1 N 0.3128(5) 0.20736(10) 0.3291(4) 0.0188(10) Uani 1 1 d . . .
N2 N -0.0658(5) 0.20487(10) 0.4979(4) 0.0190(10) Uani 1 1 d . . .
N3 N 0.0699(6) 0.06281(11) 0.5941(5) 0.0266(11) Uani 1 1 d . . .
N4 N 0.2836(6) 0.06319(11) 0.2909(5) 0.0270(11) Uani 1 1 d . . .
N5 N 0.1342(5) 0.16682(10) 0.4205(4) 0.0170(9) Uani 1 1 d . . .
N6 N 0.1519(5) 0.10245(10) 0.4307(4) 0.0214(10) Uani 1 1 d . . .
N7 N 0.0995(6) 0.26184(11) 0.3979(4) 0.0242(11) Uani 1 1 d . . .
N8 N 0.0641(7) 0.32166(12) 0.4009(6) 0.0423(14) Uani 1 1 d . . .
N9 N 0.2794(10) 0.36281(17) 0.4322(7) 0.081(2) Uani 1 1 d . . .
N10 N 0.2459(7) 0.00963(12) 0.4820(5) 0.0376(13) Uani 1 1 d . . .
N11 N 0.3563(7) -0.04617(13) 0.5046(6) 0.0524(17) Uani 1 1 d . . .
N12 N 0.3170(7) -0.09380(14) 0.6357(6) 0.0482(16) Uani 1 1 d . . .
N13 N -0.0492(7) 0.04179(12) 0.2928(6) 0.0379(13) Uani 1 1 d . . .
N14 N -0.1443(12) 0.0293(3) 0.0612(9) 0.130(4) Uani 1 1 d . . .
N15 N -0.3832(8) 0.03897(17) -0.1020(7) 0.0592(18) Uani 1 1 d . . .
N16 N 0.1476(7) 0.19274(13) -0.1899(6) 0.0458(15) Uani 1 1 d . . .
N17 N 0.1207(8) 0.18494(15) 0.0370(5) 0.0549(18) Uani 1 1 d . . .
N18 N -0.0632(6) 0.21427(12) 0.1498(5) 0.0341(12) Uani 1 1 d . . .
C1 C 0.4101(6) 0.23049(13) 0.2957(5) 0.0208(12) Uani 1 1 d . . .
H1 H 0.3847 0.2530 0.3050 0.025 Uiso 1 1 calc R . .
C2 C 0.5462(7) 0.22258(13) 0.2481(5) 0.0239(13) Uani 1 1 d . . .
H2 H 0.6097 0.2395 0.2217 0.029 Uiso 1 1 calc R . .
C3 C 0.5893(6) 0.19010(14) 0.2389(5) 0.0241(13) Uani 1 1 d . . .
H3 H 0.6840 0.1843 0.2089 0.029 Uiso 1 1 calc R . .
C4 C 0.4900(6) 0.16598(13) 0.2750(5) 0.0190(12) Uani 1 1 d . . .
H4 H 0.5176 0.1434 0.2716 0.023 Uiso 1 1 calc R . .
C5 C 0.3509(6) 0.17514(13) 0.3157(5) 0.0172(12) Uani 1 1 d . . .
C6 C -0.1743(6) 0.22696(13) 0.5232(5) 0.0185(12) Uani 1 1 d . . .
H6 H -0.1591 0.2496 0.5079 0.022 Uiso 1 1 calc R . .
C7 C -0.3080(6) 0.21711(13) 0.5712(5) 0.0216(12) Uani 1 1 d . . .
H7 H -0.3806 0.2331 0.5918 0.026 Uiso 1 1 calc R . .
C8 C -0.3350(6) 0.18438(13) 0.5890(5) 0.0216(13) Uani 1 1 d . . .
H8 H -0.4284 0.1775 0.6185 0.026 Uiso 1 1 calc R . .
C9 C -0.2230(6) 0.16125(14) 0.5629(5) 0.0225(13) Uani 1 1 d . . .
H9 H -0.2397 0.1384 0.5734 0.027 Uiso 1 1 calc R . .
C10 C -0.0879(6) 0.17238(12) 0.5218(5) 0.0185(12) Uani 1 1 d . . .
C11 C 0.0553(7) 0.04051(15) 0.6849(6) 0.0349(15) Uani 1 1 d . . .
H11 H 0.0782 0.0181 0.6705 0.042 Uiso 1 1 calc R . .
C12 C 0.0078(8) 0.04901(15) 0.7986(6) 0.0369(16) Uani 1 1 d . . .
H12 H -0.0045 0.0326 0.8605 0.044 Uiso 1 1 calc R . .
C13 C -0.0216(7) 0.08172(15) 0.8214(6) 0.0332(15) Uani 1 1 d . . .
H13 H -0.0535 0.0880 0.8997 0.040 Uiso 1 1 calc R . .
C14 C -0.0041(7) 0.10553(14) 0.7280(6) 0.0276(14) Uani 1 1 d . . .
H14 H -0.0202 0.1282 0.7431 0.033 Uiso 1 1 calc R . .
C15 C 0.0368(6) 0.09513(13) 0.6145(5) 0.0230(13) Uani 1 1 d . . .
C16 C 0.3273(7) 0.04094(14) 0.2112(6) 0.0331(15) Uani 1 1 d . . .
H16 H 0.3338 0.0186 0.2382 0.040 Uiso 1 1 calc R . .
C17 C 0.3632(8) 0.04838(16) 0.0931(6) 0.0394(17) Uani 1 1 d . . .
H17 H 0.3970 0.0317 0.0410 0.047 Uiso 1 1 calc R . .
C18 C 0.3494(7) 0.08046(15) 0.0514(6) 0.0349(16) Uani 1 1 d . . .
H18 H 0.3694 0.0862 -0.0318 0.042 Uiso 1 1 calc R . .
C19 C 0.3055(7) 0.10475(14) 0.1323(5) 0.0269(14) Uani 1 1 d . . .
H19 H 0.2946 0.1271 0.1055 0.032 Uiso 1 1 calc R . .
C20 C 0.2791(6) 0.09509(13) 0.2514(5) 0.0233(13) Uani 1 1 d . . .
C21 C 0.2367(6) 0.15222(13) 0.3577(5) 0.0198(12) Uani 1 1 d . . .
C22 C 0.0383(6) 0.15100(12) 0.4870(5) 0.0163(11) Uani 1 1 d . . .
C23 C 0.0710(6) 0.11724(13) 0.5099(5) 0.0216(12) Uani 1 1 d . . .
C24 C 0.2237(6) 0.11780(13) 0.3458(5) 0.0211(12) Uani 1 1 d . . .
C25 C 0.0906(7) 0.29013(15) 0.4015(6) 0.0265(13) Uani 1 1 d . . .
C26 C 0.1823(10) 0.34173(17) 0.4176(6) 0.0444(18) Uani 1 1 d . . .
C27 C 0.2945(7) -0.01695(15) 0.4990(6) 0.0304(14) Uani 1 1 d . . .
C28 C 0.3281(7) -0.07024(16) 0.5799(6) 0.0336(15) Uani 1 1 d . . .
C29 C -0.1022(10) 0.03888(19) 0.1873(9) 0.055(2) Uani 1 1 d . . .
C30 C -0.2831(11) 0.03768(19) -0.0189(8) 0.0478(19) Uani 1 1 d . . .
C31 C 0.1279(8) 0.18967(14) -0.0856(7) 0.0340(15) Uani 1 1 d . . .
C32 C 0.0162(7) 0.20096(14) 0.0894(6) 0.0284(14) 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'
Cu Cu 0.3201 1.2651 '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
N7 Cu1 N5 172.56(18) . . ?
N7 Cu1 N2 99.28(18) . . ?
N5 Cu1 N2 79.63(17) . . ?
N7 Cu1 N1 100.62(18) . . ?
N5 Cu1 N1 79.78(17) . . ?
N2 Cu1 N1 159.03(17) . . ?
N7 Cu1 O1 94.68(16) . . ?
N5 Cu1 O1 92.75(15) . . ?
N2 Cu1 O1 94.43(15) . . ?
N1 Cu1 O1 90.49(15) . . ?
N7 Cu1 N18 82.47(16) . . ?
N5 Cu1 N18 90.24(16) . . ?
N2 Cu1 N18 93.52(16) . . ?
N1 Cu1 N18 82.62(16) . . ?
O1 Cu1 N18 171.90(13) . . ?
N10 Cu2 N6 162.8(2) . . ?
N10 Cu2 N3 98.98(19) . . ?
N6 Cu2 N3 79.55(18) . . ?
N10 Cu2 N4 99.0(2) . . ?
N6 Cu2 N4 79.89(18) . . ?
N3 Cu2 N4 158.68(18) . . ?
N10 Cu2 N13 98.3(2) . . ?
N6 Cu2 N13 98.84(18) . . ?
N3 Cu2 N13 99.9(2) . . ?
N4 Cu2 N13 88.8(2) . . ?
N10 Cu2 O3 82.75(19) . . ?
N6 Cu2 O3 80.50(16) . . ?
N3 Cu2 O3 72.24(17) . . ?
N4 Cu2 O3 98.82(17) . . ?
N13 Cu2 O3 172.12(17) . . ?
Cu1 O1 H41 108.7 . . ?
Cu1 O1 H42 117.1 . . ?
H41 O1 H42 116.4 . . ?
H43 O2 H44 90.7 . . ?
Cu2 O3 H45 88.5 . . ?
Cu2 O3 H46 138.4 . . ?
H45 O3 H46 97.4 . . ?
H47 O4 H48 60.1 . . ?
C1 N1 C5 118.4(5) . . ?
C1 N1 Cu1 126.4(4) . . ?
C5 N1 Cu1 114.8(3) . . ?
C6 N2 C10 118.9(4) . . ?
C6 N2 Cu1 125.8(4) . . ?
C10 N2 Cu1 115.2(3) . . ?
C11 N3 C15 119.2(5) . . ?
C11 N3 Cu2 124.7(4) . . ?
C15 N3 Cu2 115.5(3) . . ?
C16 N4 C20 116.9(5) . . ?
C16 N4 Cu2 126.3(4) . . ?
C20 N4 Cu2 114.9(3) . . ?
C21 N5 C22 124.8(4) . . ?
C21 N5 Cu1 117.7(3) . . ?
C22 N5 Cu1 117.5(3) . . ?
C23 N6 C24 124.9(5) . . ?
C23 N6 Cu2 117.9(4) . . ?
C24 N6 Cu2 117.2(4) . . ?
C25 N7 Cu1 171.5(4) . . ?
C26 N8 C25 120.1(6) . . ?
C27 N10 Cu2 175.2(5) . . ?
C27 N11 C28 126.2(6) . . ?
C29 N13 Cu2 145.6(6) . . ?
C30 N14 C29 123.7(9) . . ?
C32 N17 C31 120.8(6) . . ?
C32 N18 Cu1 105.5(4) . . ?
N1 C1 C2 122.1(5) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 120.0(5) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 118.2(5) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 121.6(5) . . ?
N1 C5 C21 113.1(4) . . ?
C4 C5 C21 125.1(5) . . ?
N2 C6 C7 121.2(5) . . ?
N2 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.1(5) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.1(5) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 118.6(5) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 121.9(5) . . ?
N2 C10 C22 113.0(4) . . ?
C9 C10 C22 124.9(5) . . ?
N3 C11 C12 122.0(6) . . ?
N3 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 H12 120.4 . . ?
C12 C13 C14 119.6(6) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C15 C14 C13 118.1(6) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N3 C15 C14 121.9(5) . . ?
N3 C15 C23 112.8(5) . . ?
C14 C15 C23 124.9(5) . . ?
N4 C16 C17 123.9(6) . . ?
N4 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C17 C18 118.5(6) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C17 C18 C19 119.7(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 117.5(6) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
N4 C20 C19 123.4(5) . . ?
N4 C20 C24 112.4(5) . . ?
C19 C20 C24 123.8(5) . . ?
N5 C21 C24 116.1(4) . . ?
N5 C21 C5 113.6(4) . . ?
C24 C21 C5 130.2(5) . . ?
N5 C22 C23 115.9(4) . . ?
N5 C22 C10 113.1(4) . . ?
C23 C22 C10 131.0(5) . . ?
N6 C23 C22 116.4(5) . . ?
N6 C23 C15 113.0(5) . . ?
C22 C23 C15 130.6(5) . . ?
N6 C24 C21 116.4(5) . . ?
N6 C24 C20 113.6(5) . . ?
C21 C24 C20 130.0(5) . . ?
N7 C25 N8 173.9(6) . . ?
N9 C26 N8 173.0(9) . . ?
N10 C27 N11 172.6(7) . . ?
N12 C28 N11 170.0(7) . . ?
N13 C29 N14 166.9(9) . . ?
N15 C30 N14 162.6(9) . . ?
N16 C31 N17 174.1(7) . . ?
N18 C32 N17 171.7(7) . . ?
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
Cu1 N7 1.927(5) . ?
Cu1 N5 1.962(4) . ?
Cu1 N2 2.018(4) . ?
Cu1 N1 2.022(4) . ?
Cu1 O1 2.281(4) . ?
Cu1 N18 2.939(5) . ?
Cu2 N10 1.940(5) . ?
Cu2 N6 1.977(4) . ?
Cu2 N3 2.008(5) . ?
Cu2 N4 2.030(5) . ?
Cu2 N13 2.187(6) . ?
Cu2 O3 3.073(5) . ?
O1 H41 0.9855 . ?
O1 H42 0.9080 . ?
O2 H43 1.0915 . ?
O2 H44 1.0881 . ?
O3 H45 0.9551 . ?
O3 H46 1.2504 . ?
O4 H47 1.0684 . ?
O4 H48 1.0854 . ?
N1 C1 1.345(6) . ?
N1 C5 1.364(6) . ?
N2 C6 1.351(6) . ?
N2 C10 1.365(6) . ?
N3 C11 1.338(7) . ?
N3 C15 1.370(7) . ?
N4 C16 1.334(7) . ?
N4 C20 1.360(7) . ?
N5 C21 1.333(6) . ?
N5 C22 1.340(6) . ?
N6 C23 1.326(6) . ?
N6 C24 1.333(6) . ?
N7 C25 1.155(7) . ?
N8 C26 1.274(9) . ?
N8 C25 1.302(7) . ?
N9 C26 1.175(9) . ?
N10 C27 1.157(7) . ?
N11 C27 1.295(7) . ?
N11 C28 1.310(8) . ?
N12 C28 1.136(8) . ?
N13 C29 1.106(9) . ?
N14 C30 1.334(11) . ?
N14 C29 1.349(12) . ?
N15 C30 1.079(9) . ?
N16 C31 1.145(8) . ?
N17 C32 1.309(8) . ?
N17 C31 1.310(8) . ?
N18 C32 1.149(7) . ?
C1 C2 1.385(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9500 . ?
C5 C21 1.475(7) . ?
C6 C7 1.390(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.371(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.381(7) . ?
C9 H9 0.9500 . ?
C10 C22 1.481(7) . ?
C11 C12 1.377(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.372(8) . ?
C14 H14 0.9500 . ?
C15 C23 1.490(7) . ?
C16 C17 1.367(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.368(7) . ?
C19 H19 0.9500 . ?
C20 C24 1.498(7) . ?
C21 C24 1.408(7) . ?
C22 C23 1.412(7) . ?
