#------------------------------------------------------------------------------
#$Date: 2020-03-24 04:40:34 +0200 (Tue, 24 Mar 2020) $
#$Revision: 249644 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/01/7240157.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_7240157
loop_
_publ_author_name
'Qiu, Ya-Ru'
'Li, Bang'
'Zhou, Yan'
'Su, Jian'
'Ge, Jing-Yuan'
_publ_section_title
;
 Pillar-template strategy switching the redox activity and magnetic
 properties of trisphenylamine-based coordination polymers
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE00256A
_journal_year                    2020
_chemical_formula_moiety         'C33 H24 N6 Ni O6'
_chemical_formula_sum            'C33 H24 N6 Ni O6'
_chemical_formula_weight         659.29
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2019-12-14
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 102.807(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.683(3)
_cell_length_b                   15.164(3)
_cell_length_c                   19.852(3)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.6
_cell_volume                     6365.0(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5605
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.65
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.663
_exptl_absorpt_correction_T_max  0.8010
_exptl_absorpt_correction_T_min  0.7773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2720
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         5605
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0513
_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)+(0.0957P)²+8.4026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1619
_reflns_number_gt                4291
_reflns_number_total             5605
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce00256a2.cif
_cod_data_source_block           2-Ni
_cod_original_cell_volume        6365.2(18)
_cod_database_code               7240157
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 O5, N6
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
Ni1 \\sim N5 \\sim O1 \\sim O2 \\sim O3: within 3.8A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O3) = Uanis(O3')
Uanis(O2) = Uanis(O2')
Uanis(O1) = Uanis(O1')
Uanis(N5) = Uanis(N5')
4. Others
 Sof(N5')=Sof(O1')=Sof(O2')=Sof(O3')=1-FVAR(1)
 Sof(N5)=Sof(O1)=Sof(O2)=Sof(O3)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C24(H24),
  C25(H25), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32), C33(H33)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ni1 Ni 0.67611(2) 0.05357(3) 0.21314(2) 0.04769(19) Uani 1 d . . . U
N1 N 0.43495(13) 0.46635(16) 0.39302(14) 0.0399(6) Uani 1 d . . . .
N2 N 0.68487(12) 0.13838(16) 0.29555(14) 0.0374(6) Uani 1 d A . . .
N3 N 0.72440(14) 0.14102(18) 0.16090(15) 0.0459(7) Uani 1 d A . . .
N4 N 0.62766(17) -0.04860(19) 0.2525(2) 0.0625(9) Uani 1 d A . . .
N5 N 0.5892(4) 0.0775(6) 0.1007(5) 0.083(2) Uani 0.618(7) d A 1 . U
N5' N 0.5718(7) 0.0466(9) 0.1265(8) 0.083(2) Uani 0.382(7) d A 2 . .
N6 N 0.77679(14) -0.06573(17) 0.22865(17) 0.0456(7) Uani 1 d . . . U
O1 O 0.5908(7) 0.1199(7) 0.1557(7) 0.078(2) Uani 0.618(7) d A 1 . U
O2 O 0.6320(5) 0.0174(8) 0.1037(7) 0.082(2) Uani 0.618(7) d A 1 . U
O3 O 0.5528(4) 0.0968(7) 0.0454(5) 0.144(3) Uani 0.618(7) d A 1 . U
O1' O 0.5854(13) 0.0970(13) 0.1679(13) 0.078(2) Uani 0.382(7) d A 2 . .
O2' O 0.6187(10) -0.0014(14) 0.1156(12) 0.082(2) Uani 0.382(7) d A 2 . .
O3' O 0.5251(7) 0.0417(11) 0.0816(8) 0.144(3) Uani 0.382(7) d A 2 . .
O4 O 0.75827(14) -0.00783(17) 0.26102(17) 0.0687(8) Uani 1 d A . . .
O5 O 0.74779(16) -0.0819(2) 0.16818(18) 0.0767(8) Uani 1 d A . . U
O6 O 0.82471(14) -0.10971(17) 0.25384(17) 0.0695(8) Uani 1 d A . . .
C1 C 0.48526(14) 0.41340(19) 0.37848(16) 0.0352(7) Uani 1 d . . . .
C2 C 0.54568(16) 0.44793(19) 0.39005(18) 0.0418(8) Uani 1 d . . . .
H2 H 0.5527 0.5062 0.4042 0.050 Uiso 1 calc . . R .
C3 C 0.59573(15) 0.3963(2) 0.38074(18) 0.0407(7) Uani 1 d . . . .
H3 H 0.6361 0.4204 0.3882 0.049 Uiso 1 calc . . R .
C4 C 0.58640(14) 0.30863(18) 0.36037(16) 0.0339(6) Uani 1 d . . . .
C5 C 0.52511(15) 0.2762(2) 0.34670(17) 0.0400(7) Uani 1 d . . . .
H5 H 0.5177 0.2182 0.3319 0.048 Uiso 1 calc . . R .
C6 C 0.47488(15) 0.3277(2) 0.35449(18) 0.0422(7) Uani 1 d . . . .
H6 H 0.4340 0.3050 0.3437 0.051 Uiso 1 calc . . R .
C7 C 0.63633(14) 0.18888(18) 0.30466(16) 0.0332(6) Uani 1 d . . . .
H7 H 0.5971 0.1804 0.2751 0.040 Uiso 1 calc A . R .
C8 C 0.64136(14) 0.25274(19) 0.35538(16) 0.0340(6) Uani 1 d A . . .
C9 C 0.69994(16) 0.2631(2) 0.39916(18) 0.0465(8) Uani 1 d . . . .
H9 H 0.7054 0.3043 0.4346 0.056 Uiso 1 calc A . R .
C10 C 0.75040(16) 0.2122(2) 0.39041(19) 0.0518(9) Uani 1 d A . . .
H10 H 0.7899 0.2189 0.4199 0.062 Uiso 1 calc . . R .
C11 C 0.74155(15) 0.1519(2) 0.33781(18) 0.0450(8) Uani 1 d . . . .
H11 H 0.7760 0.1192 0.3312 0.054 Uiso 1 calc A . R .
C12 C 0.90011(15) 0.06381(19) -0.06024(16) 0.0365(7) Uani 1 d . . . .
C13 C 0.92030(16) 0.1369(2) -0.01785(17) 0.0437(8) Uani 1 d . . . .
H13 H 0.9582 0.1646 -0.0198 0.052 Uiso 1 calc . . R .
C14 C 0.88503(17) 0.1683(2) 0.02646(17) 0.0454(8) Uani 1 d . . . .
H14 H 0.8992 0.2180 0.0528 0.054 Uiso 1 calc . . R .
C15 C 0.82942(16) 0.1290(2) 0.03344(16) 0.0392(7) Uani 1 d . . . .
C16 C 0.80956(16) 0.0551(2) -0.00766(17) 0.0409(7) Uani 1 d . . . .
H16 H 0.7726 0.0262 -0.0039 0.049 Uiso 1 calc . . R .
C17 C 0.84363(15) 0.0241(2) -0.05373(17) 0.0399(7) Uani 1 d . . . .
H17 H 0.8286 -0.0244 -0.0811 0.048 Uiso 1 calc . . R .
C18 C 0.75946(17) 0.1121(2) 0.11732(17) 0.0456(8) Uani 1 d . . . .
H18 H 0.7625 0.0515 0.1117 0.055 Uiso 1 calc A . R .
C19 C 0.79125(15) 0.1659(2) 0.08037(16) 0.0396(7) Uani 1 d A . . .
C20 C 0.78619(18) 0.2565(2) 0.09015(18) 0.0498(8) Uani 1 d . . . .
H20 H 0.8072 0.2959 0.0671 0.060 Uiso 1 calc A . R .
C21 C 0.75034(19) 0.2872(2) 0.13363(19) 0.0527(9) Uani 1 d A . . .
H21 H 0.7462 0.3475 0.1398 0.063 Uiso 1 calc . . R .
C22 C 0.72025(18) 0.2283(2) 0.16842(19) 0.0489(8) Uani 1 d . . . .
H22 H 0.6962 0.2500 0.1981 0.059 Uiso 1 calc A . R .
C23 C 0.57483(14) -0.44945(19) 0.14023(17) 0.0374(7) Uani 1 d . . . .
C24 C 0.57843(15) -0.3725(2) 0.10444(18) 0.0421(7) Uani 1 d . . . .
H24 H 0.5764 -0.3745 0.0572 0.050 Uiso 1 calc . . R .
C25 C 0.58506(15) -0.2924(2) 0.13824(19) 0.0445(8) Uani 1 d . . . .
H25 H 0.5873 -0.2412 0.1132 0.053 Uiso 1 calc . . R .
C26 C 0.58850(14) -0.2865(2) 0.20902(18) 0.0417(8) Uani 1 d . . . .
C27 C 0.58506(17) -0.3649(2) 0.24425(18) 0.0461(8) Uani 1 d . . . .
H27 H 0.5873 -0.3631 0.2916 0.055 Uiso 1 calc . . R .
C28 C 0.57842(17) -0.4447(2) 0.21127(18) 0.0467(8) Uani 1 d . . . .
H28 H 0.5763 -0.4961 0.2363 0.056 Uiso 1 calc . . R .
C29 C 0.62314(17) -0.1283(2) 0.2227(2) 0.0522(9) Uani 1 d . . . .
H29 H 0.6406 -0.1359 0.1843 0.063 Uiso 1 calc A . R .
C30 C 0.59374(15) -0.2005(2) 0.2459(2) 0.0456(8) Uani 1 d A . . .
C31 C 0.56824(17) -0.1874(2) 0.3036(2) 0.0542(9) Uani 1 d . . . .
H31 H 0.5480 -0.2334 0.3208 0.065 Uiso 1 calc A . R .
C32 C 0.5730(2) -0.1061(3) 0.3348(3) 0.0704(12) Uani 1 d A . . .
H32 H 0.5564 -0.0967 0.3736 0.085 Uiso 1 calc . . R .
C33 C 0.6027(2) -0.0389(3) 0.3080(3) 0.0779(15) Uani 1 d . . . .
H33 H 0.6057 0.0159 0.3295 0.094 Uiso 1 calc A . R .
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'
Ni Ni 0.3393 1.1124 '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'
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
N2 Ni1 N3 91.70(10) . . ?
N2 Ni1 N4 97.48(11) . . ?
N2 Ni1 O1 92.6(4) . . ?
N2 Ni1 O2 150.4(3) . . ?
N2 Ni1 O1' 93.3(7) . . ?
N2 Ni1 O2' 149.8(6) . . ?
N3 Ni1 N4 170.78(12) . . ?
N3 Ni1 O1 84.8(3) . . ?
N3 Ni1 O2 80.1(2) . . ?
N3 Ni1 O2' 92.9(5) . . ?
N4 Ni1 O1 95.6(3) . . ?
N4 Ni1 O2 92.2(3) . . ?
N4 Ni1 O2' 79.6(5) . . ?
O1 Ni1 O2 58.5(5) . . ?
O1 Ni1 O2' 58.2(7) . . ?
O1' Ni1 N3 96.6(6) . . ?
O1' Ni1 N4 83.8(5) . . ?
O1' Ni1 O1 11.8(8) . . ?
O1' Ni1 O2 59.9(8) . . ?
O1' Ni1 O2' 56.6(9) . . ?
O2' Ni1 O2 12.9(6) . . ?
O4 Ni1 N2 89.86(11) . . ?
O4 Ni1 N3 92.21(11) . . ?
O4 Ni1 N4 87.00(13) . . ?
O4 Ni1 O1 176.1(4) . . ?
O4 Ni1 O2 118.7(3) . . ?
O4 Ni1 O1' 170.6(5) . . ?
O4 Ni1 O2' 119.7(6) . . ?
C12 N1 C1 119.8(2) 8_456 . ?
C12 N1 C23 123.5(2) 8_456 2_665 ?
C23 N1 C1 116.6(2) 2_665 . ?
C7 N2 Ni1 121.7(2) . . ?
C11 N2 Ni1 120.2(2) . . ?
C11 N2 C7 117.7(3) . . ?
C18 N3 Ni1 121.8(2) . . ?
C22 N3 Ni1 121.1(2) . . ?
C22 N3 C18 117.1(3) . . ?
C29 N4 Ni1 119.4(3) . . ?
C29 N4 C33 117.3(3) . . ?
C33 N4 Ni1 123.2(2) . . ?
O1 N5 O2 115.9(11) . . ?
O3 N5 O1 122.6(10) . . ?
O3 N5 O2 121.3(10) . . ?
O1' N5' O2' 114.6(19) . . ?
O1' N5' O3' 129.5(19) . . ?
O3' N5' O2' 113.8(16) . . ?
O4 N6 O5 119.8(3) . . ?
O4 N6 O6 121.5(4) . . ?
O6 N6 O5 118.6(3) . . ?
N5 O1 Ni1 94.4(9) . . ?
N5 O2 Ni1 91.2(8) . . ?
N5' O1' Ni1 99.8(17) . . ?
N5' O2' Ni1 87.3(13) . . ?
N6 O4 Ni1 116.2(3) . . ?
C2 C1 N1 119.3(3) . . ?
C6 C1 N1 121.4(3) . . ?
C6 C1 C2 119.2(3) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.6 . . ?
C2 C3 C4 120.8(3) . . ?
C4 C3 H3 119.6 . . ?
C3 C4 C8 119.9(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 C8 122.3(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.0 . . ?
N2 C7 H7 118.0 . . ?
N2 C7 C8 123.9(3) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C4 120.9(3) . . ?
C9 C8 C4 122.3(3) . . ?
C9 C8 C7 116.8(3) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 122.2(3) . . ?
N2 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
N1 C12 C13 121.0(3) 8 . ?
C17 C12 N1 122.3(3) . 8 ?
C17 C12 C13 116.7(3) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 121.0(3) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 118.7 . . ?
C13 C14 C15 122.6(3) . . ?
C15 C14 H14 118.7 . . ?
C14 C15 C16 116.8(3) . . ?
C14 C15 C19 121.4(3) . . ?
C16 C15 C19 121.7(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
N3 C18 H18 117.6 . . ?
N3 C18 C19 124.7(3) . . ?
C19 C18 H18 117.6 . . ?
C18 C19 C15 121.6(3) . . ?
C18 C19 C20 116.4(3) . . ?
C20 C19 C15 122.0(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.7(3) . . ?
C22 C21 H21 120.1 . . ?
N3 C22 C21 122.3(3) . . ?
N3 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C24 C23 N1 122.5(3) . 2_645 ?
C24 C23 C28 118.7(3) . . ?
C28 C23 N1 118.7(3) . 2_645 ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 119.2 . . ?
C24 C25 C26 121.6(3) . . ?
C26 C25 H25 119.2 . . ?
C25 C26 C30 122.3(3) . . ?
C27 C26 C25 117.1(3) . . ?
C27 C26 C30 120.6(3) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.8(3) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 H28 119.8 . . ?
C27 C28 C23 120.3(3) . . ?
C27 C28 H28 119.8 . . ?
N4 C29 H29 118.1 . . ?
N4 C29 C30 123.8(3) . . ?
C30 C29 H29 118.1 . . ?
C29 C30 C26 121.0(3) . . ?
C31 C30 C26 122.0(3) . . ?
C31 C30 C29 117.0(3) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.8(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 119.0(4) . . ?
C33 C32 H32 120.5 . . ?
N4 C33 C32 123.2(4) . . ?
N4 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
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
Ni1 N2 2.056(3) . ?
Ni1 N3 2.100(3) . ?
Ni1 N4 2.116(3) . ?
Ni1 O1 2.190(15) . ?
Ni1 O2 2.239(13) . ?
Ni1 O1' 2.08(3) . ?
Ni1 O2' 2.22(2) . ?
Ni1 O4 2.048(3) . ?
N1 C1 1.435(4) . ?
N1 C12 1.397(4) 8_456 ?
N1 C23 1.431(4) 2_665 ?
N2 C7 1.346(4) . ?
N2 C11 1.341(4) . ?
N3 C18 1.345(4) . ?
N3 C22 1.337(4) . ?
N4 C29 1.339(4) . ?
N4 C33 1.340(5) . ?
N5 O1 1.260(16) . ?
N5 O2 1.292(14) . ?
N5 O3 1.237(10) . ?
N5' O1' 1.11(2) . ?
N5' O2' 1.31(2) . ?
N5' O3' 1.194(17) . ?
N6 O4 1.208(4) . ?
N6 O5 1.250(4) . ?
N6 O6 1.243(4) . ?
C1 C2 1.382(5) . ?
C1 C6 1.385(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.384(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 C5 1.386(4) . ?
C4 C8 1.484(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.376(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.384(4) . ?
C8 C9 1.380(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.370(5) . ?
C11 H11 0.9300 . ?
C12 N1 1.397(4) 8 ?
C12 C13 1.402(4) . ?
C12 C17 1.396(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.372(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.379(5) . ?
C15 C16 1.397(4) . ?
C15 C19 1.486(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.379(5) . ?
C19 C20 1.395(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.365(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.378(5) . ?
C22 H22 0.9300 . ?
C23 N1 1.431(4) 2_645 ?
C23 C24 1.378(4) . ?
C23 C28 1.397(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.379(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.393(5) . ?
C26 C27 1.389(5) . ?
C26 C30 1.489(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.368(5) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.396(5) . ?
C30 C31 1.391(5) . ?
C31 H31 0.9300 . ?
C31 C32 1.373(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.374(6) . ?
C33 H33 0.9300 . ?
