#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:28:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179632 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/96/4509613.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4509613
loop_
_publ_author_name
'Zhou, Xin-Hui'
'Du, Xiao-Di'
'Li, Gao-Nan'
'Zuo, Jing-Lin'
'You, Xiao-Zeng'
_publ_section_title
;
 Coordination Polymers Assembled from 3,5-Pyrazoledicarboxylic Acid and
 Bis(triazolyl) Ligands: Chiral andMeso-Structures Induced by Ligand
 Flexibility and a Six-Connected Self-Catenated Network
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4487
_journal_paper_doi               10.1021/cg900509r
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C40 H58 N22 Ni3 O12'
_chemical_formula_weight         1215.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.857(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.949(2)
_cell_length_b                   10.1892(15)
_cell_length_c                   20.222(2)
_cell_measurement_reflns_used    6110
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.2
_cell_volume                     2564.1(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13497
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_correction_T_min  0.8346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5039
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0536
_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)+(0.0500P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                4172
_reflns_number_total             5039
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg900509rsup1.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4509613
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
C1 C 0.5854(3) 0.5317(3) 0.16072(17) 0.0301(7) Uani 1 1 d .
C2 C 0.5783(3) 0.6267(3) 0.10211(18) 0.0299(7) Uani 1 1 d .
C3 C 0.6097(3) 0.6166(3) 0.04727(18) 0.0285(7) Uani 1 1 d .
H3 H 0.6414 0.5456 0.0358 0.034 Uiso 1 1 calc R
C4 C 0.5828(3) 0.7380(3) 0.0132(2) 0.0318(7) Uani 1 1 d .
C5 C 0.5903(3) 0.7969(3) -0.05198(19) 0.0322(8) Uani 1 1 d .
C6 C 0.2474(3) 0.7520(3) 0.0588(2) 0.0378(8) Uani 1 1 d .
H6 H 0.2435 0.8431 0.0561 0.045 Uiso 1 1 calc R
C7 C 0.3065(3) 0.5666(3) 0.09365(19) 0.0330(8) Uani 1 1 d .
H7 H 0.3492 0.4959 0.1193 0.040 Uiso 1 1 calc R
C8 C 0.1446(3) 0.4407(3) 0.00615(19) 0.0346(8) Uani 1 1 d .
H8A H 0.0855 0.4403 0.0190 0.041 Uiso 1 1 calc R
H8B H 0.1880 0.3634 0.0281 0.041 Uiso 1 1 calc R
C9 C 0.1000(3) 0.4327(4) -0.0767(2) 0.0394(9) Uani 1 1 d .
H9A H 0.0630 0.5142 -0.0980 0.047 Uiso 1 1 calc R
H9B H 0.1594 0.4246 -0.0890 0.047 Uiso 1 1 calc R
C10 C 0.0238(3) 0.3208(4) -0.1116(2) 0.0460(10) Uani 1 1 d .
H10A H -0.0356 0.3282 -0.0992 0.055 Uiso 1 1 calc R
H10B H 0.0607 0.2389 -0.0909 0.055 Uiso 1 1 calc R
C11 C -0.0208(3) 0.3170(4) -0.1963(2) 0.0433(9) Uani 1 1 d .
H11A H -0.0520 0.4017 -0.2164 0.052 Uiso 1 1 calc R
H11B H 0.0382 0.3021 -0.2085 0.052 Uiso 1 1 calc R
C12 C -0.1035(3) 0.2132(4) -0.2323(2) 0.0384(9) Uani 1 1 d .
H12A H -0.1642 0.2318 -0.2225 0.046 Uiso 1 1 calc R
H12B H -0.0735 0.1297 -0.2093 0.046 Uiso 1 1 calc R
C13 C -0.1441(3) 0.2001(4) -0.3147(2) 0.0352(8) Uani 1 1 d .
H13A H -0.0832 0.1876 -0.3250 0.042 Uiso 1 1 calc R
H13B H -0.1887 0.1223 -0.3316 0.042 Uiso 1 1 calc R
C14 C -0.3131(3) 0.3205(3) -0.39505(17) 0.0301(7) Uani 1 1 d .
H14 H -0.3603 0.2542 -0.3972 0.036 Uiso 1 1 calc R
C15 C -0.2460(3) 0.4944(4) -0.40669(18) 0.0326(8) Uani 1 1 d .
H15 H -0.2397 0.5795 -0.4208 0.039 Uiso 1 1 calc R
C16 C 0.7226(3) 0.7267(4) 0.3031(2) 0.0360(8) Uani 1 1 d .
H16 H 0.7084 0.6430 0.3149 0.043 Uiso 1 1 calc R
C17 C 0.7030(3) 0.9401(4) 0.25090(19) 0.0353(8) Uani 1 1 d .
H17 H 0.6774 1.0179 0.2247 0.042 Uiso 1 1 calc R
C18 C 0.9129(3) 0.7124(4) 0.3741(2) 0.0388(8) Uani 1 1 d .
H18A H 0.9619 0.7767 0.4078 0.047 Uiso 1 1 calc R
H18B H 0.9454 0.6771 0.3445 0.047 Uiso 1 1 calc R
C19 C 0.8977(3) 0.6049(3) 0.41774(19) 0.0347(8) Uani 1 1 d .
H19A H 0.8582 0.5338 0.3848 0.042 Uiso 1 1 calc R
H19B H 0.8557 0.6367 0.4418 0.042 Uiso 1 1 calc R
C20 C 1.0047(3) 0.5542(4) 0.4758(2) 0.0396(9) Uani 1 1 d .
H20A H 1.0447 0.6267 0.5073 0.047 Uiso 1 1 calc R
H20B H 1.0456 0.5214 0.4512 0.047 Uiso 1 1 calc R
N1 N 0.5361(2) 0.7456(3) 0.10239(16) 0.0320(6) Uani 1 1 d .
N2 N 0.5374(2) 0.8141(3) 0.04639(15) 0.0303(6) Uani 1 1 d .
N3 N 0.3347(2) 0.6881(3) 0.10855(15) 0.0324(6) Uani 1 1 d .
N4 N 0.1680(2) 0.6765(3) 0.01418(15) 0.0311(6) Uani 1 1 d .
N5 N 0.2085(2) 0.5550(3) 0.03692(16) 0.0382(7) Uani 1 1 d .
N6 N -0.2069(2) 0.3146(3) -0.35758(15) 0.0318(6) Uani 1 1 d .
N7 N -0.1621(2) 0.4242(3) -0.36365(15) 0.0345(7) Uani 1 1 d .
N8 N -0.3416(2) 0.4356(3) -0.42901(16) 0.0339(7) Uani 1 1 d .
N9 N 0.6441(2) 0.8187(3) 0.25604(16) 0.0342(7) Uani 1 1 d .
N10 N 0.8086(2) 0.8988(3) 0.29819(16) 0.0376(8) Uani 1 1 d .
N11 N 0.8122(2) 0.7771(3) 0.32545(16) 0.0302(6) Uani 1 1 d .
Ni1 Ni 0.48421(3) 0.76114(4) 0.18209(2) 0.02870(13) Uani 1 1 d .
Ni2 Ni 0.5000 1.0000 0.0000 0.02087(14) Uani 1 2 d S
O1 O 0.6311(2) 0.4259(2) 0.16871(14) 0.0389(6) Uani 1 1 d .
O2 O 0.53843(19) 0.5695(2) 0.20049(13) 0.0342(6) Uani 1 1 d .
O3 O 0.55528(19) 0.9131(2) -0.06816(12) 0.0311(5) Uani 1 1 d .
O4 O 0.62779(19) 0.7304(2) -0.08642(13) 0.0327(5) Uani 1 1 d .
O5 O 0.4497(2) 0.7407(2) 0.27207(13) 0.0403(6) Uani 1 1 d .
H5A H 0.4663 0.8120 0.2966 0.048 Uiso 1 1 d R
H5C H 0.4895 0.6806 0.3002 0.048 Uiso 1 1 d R
O6 O 0.42555(18) 0.9426(2) 0.17057(11) 0.0258(5) Uani 1 1 d .
H6A H 0.4074 0.9951 0.1956 0.031 Uiso 1 1 d R
H6B H 0.4299 0.9866 0.1363 0.031 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
O1 C1 O2 123.7(3) . .
O1 C1 C2 121.1(3) . .
O2 C1 C2 115.2(3) . .
N1 C2 C3 111.8(3) . .
N1 C2 C1 116.7(3) . .
C3 C2 C1 131.5(3) . .
C2 C3 C4 102.8(3) . .
C2 C3 H3 128.6 . .
C4 C3 H3 128.6 . .
N2 C4 C3 110.3(3) . .
N2 C4 C5 116.2(3) . .
C3 C4 C5 133.4(3) . .
O4 C5 O3 125.1(3) . .
O4 C5 C4 119.3(3) . .
O3 C5 C4 115.5(3) . .
N4 C6 N3 115.3(3) . .
N4 C6 H6 122.4 . .
N3 C6 H6 122.4 . .
N3 C7 N5 111.8(3) . .
N3 C7 H7 124.1 . .
N5 C7 H7 124.1 . .
N5 C8 C9 113.1(3) . .
N5 C8 H8A 109.0 . .
C9 C8 H8A 109.0 . .
N5 C8 H8B 109.0 . .
C9 C8 H8B 109.0 . .
H8A C8 H8B 107.8 . .
C10 C9 C8 114.5(3) . .
C10 C9 H9A 108.6 . .
C8 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
C8 C9 H9B 108.6 . .
H9A C9 H9B 107.6 . .
C9 C10 C11 112.8(3) . .
C9 C10 H10A 109.0 . .
C11 C10 H10A 109.0 . .
C9 C10 H10B 109.0 . .
C11 C10 H10B 109.0 . .
H10A C10 H10B 107.8 . .
C12 C11 C10 113.3(3) . .
C12 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
C12 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
C11 C12 C13 115.1(3) . .
C11 C12 H12A 108.5 . .
C13 C12 H12A 108.5 . .
C11 C12 H12B 108.5 . .
C13 C12 H12B 108.5 . .
H12A C12 H12B 107.5 . .
N6 C13 C12 113.9(3) . .
N6 C13 H13A 108.8 . .
C12 C13 H13A 108.8 . .
N6 C13 H13B 108.8 . .
C12 C13 H13B 108.8 . .
H13A C13 H13B 107.7 . .
N8 C14 N6 109.4(3) . .
N8 C14 H14 125.3 . .
N6 C14 H14 125.3 . .
N7 C15 N8 115.7(3) . .
N7 C15 H15 122.1 . .
N8 C15 H15 122.1 . .
N11 C16 N9 108.4(3) . .
N11 C16 H16 125.8 . .
N9 C16 H16 125.8 . .
N10 C17 N9 98.2(3) . .
N10 C17 H17 130.9 . .
N9 C17 H17 130.9 . .
N11 C18 C19 112.5(3) . .
N11 C18 H18A 109.1 . .
C19 C18 H18A 109.1 . .
N11 C18 H18B 109.1 . .
C19 C18 H18B 109.1 . .
H18A C18 H18B 107.8 . .
C18 C19 C20 111.0(3) . .
C18 C19 H19A 109.4 . .
C20 C19 H19A 109.4 . .
C18 C19 H19B 109.4 . .
C20 C19 H19B 109.4 . .
H19A C19 H19B 108.0 . .
C19 C20 C20 113.9(4) . 3_766
C19 C20 H20A 108.8 . .
C20 C20 H20A 108.8 3_766 .
C19 C20 H20B 108.8 . .
C20 C20 H20B 108.8 3_766 .
H20A C20 H20B 107.7 . .
N2 N1 C2 107.0(3) . .
N2 N1 Ni1 140.4(2) . .
C2 N1 Ni1 112.5(2) . .
N1 N2 C4 108.0(3) . .
N1 N2 Ni2 139.7(2) . .
C4 N2 Ni2 112.1(2) . .
C7 N3 C6 102.2(3) . .
C7 N3 Ni1 127.7(2) . .
C6 N3 Ni1 129.7(2) . .
C6 N4 N5 102.1(3) . .
C7 N5 N4 108.6(3) . .
C7 N5 C8 130.0(3) . .
N4 N5 C8 121.1(3) . .
N7 N6 C14 111.4(3) . .
N7 N6 C13 123.0(3) . .
C14 N6 C13 125.6(3) . .
C15 N7 N6 101.9(3) . .
C14 N8 C15 101.6(3) . .
C14 N8 Ni2 126.9(2) . 2_544
C15 N8 Ni2 131.5(2) . 2_544
C16 N9 C17 107.8(3) . .
C16 N9 Ni1 122.0(2) . .
C17 N9 Ni1 127.2(2) . .
N11 N10 C17 112.7(3) . .
C16 N11 N10 112.9(3) . .
C16 N11 C18 124.5(3) . .
N10 N11 C18 122.5(3) . .
O6 Ni1 N1 104.59(10) . .
O6 Ni1 O2 174.62(10) . .
N1 Ni1 O2 80.68(10) . .
O6 Ni1 N3 91.27(10) . .
N1 Ni1 N3 90.38(12) . .
O2 Ni1 N3 87.59(10) . .
O6 Ni1 O5 87.14(9) . .
N1 Ni1 O5 167.97(10) . .
O2 Ni1 O5 87.64(10) . .
N3 Ni1 O5 92.05(11) . .
O6 Ni1 N9 94.06(11) . .
N1 Ni1 N9 86.76(12) . .
O2 Ni1 N9 87.25(11) . .
N3 Ni1 N9 174.44(11) . .
O5 Ni1 N9 89.79(11) . .
O3 Ni2 O3 180.00(7) 3_675 .
O3 Ni2 N2 100.61(10) 3_675 .
O3 Ni2 N2 79.39(10) . .
O3 Ni2 N2 79.39(10) 3_675 3_675
O3 Ni2 N2 100.61(10) . 3_675
N2 Ni2 N2 180.00(6) . 3_675
O3 Ni2 N8 90.25(10) 3_675 4_676
O3 Ni2 N8 89.75(10) . 4_676
N2 Ni2 N8 90.23(11) . 4_676
N2 Ni2 N8 89.77(11) 3_675 4_676
O3 Ni2 N8 89.75(10) 3_675 2_554
O3 Ni2 N8 90.25(10) . 2_554
N2 Ni2 N8 89.77(11) . 2_554
N2 Ni2 N8 90.23(11) 3_675 2_554
N8 Ni2 N8 180.0 4_676 2_554
C1 O2 Ni1 114.4(2) . .
C5 O3 Ni2 116.5(2) . .
Ni1 O5 H5A 108.2 . .
Ni1 O5 H5C 108.4 . .
H5A O5 H5C 107.6 . .
Ni1 O6 H6A 137.0 . .
Ni1 O6 H6B 114.1 . .
H6A O6 H6B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.225(4) .
C1 O2 1.304(4) .
C1 C2 1.498(5) .
C2 N1 1.349(4) .
C2 C3 1.368(5) .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C4 N2 1.355(5) .
C4 C5 1.494(5) .
C5 O4 1.244(4) .
C5 O3 1.265(4) .
C6 N4 1.315(5) .
C6 N3 1.347(5) .
C6 H6 0.9300 .
C7 N3 1.293(4) .
C7 N5 1.335(4) .
C7 H7 0.9300 .
C8 N5 1.427(5) .
C8 C9 1.502(5) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.500(5) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.537(5) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.490(5) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 C13 1.505(5) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 N6 1.481(4) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 N8 1.326(4) .
C14 N6 1.326(4) .
C14 H14 0.9300 .
C15 N7 1.311(5) .
C15 N8 1.340(4) .
C15 H15 0.9300 .
C16 N11 1.233(4) .
C16 N9 1.429(5) .
C16 H16 0.9300 .
C17 N10 1.411(5) .
C17 N9 1.514(5) .
C17 H17 0.9300 .
C18 N11 1.458(4) .
C18 C19 1.480(5) .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.514(5) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C20 1.520(7) 3_766
C20 H20A 0.9700 .
C20 H20B 0.9700 .
N1 N2 1.337(4) .
N1 Ni1 2.050(3) .
N2 Ni2 2.073(3) .
N3 Ni1 2.077(3) .
N4 N5 1.352(4) .
N6 N7 1.312(4) .
N8 Ni2 2.123(3) 2_544
N9 Ni1 2.131(3) .
N10 N11 1.349(4) .
Ni1 O6 1.992(2) .
Ni1 O2 2.066(2) .
Ni1 O5 2.092(3) .
Ni2 O3 2.059(2) 3_675
Ni2 O3 2.059(2) .
Ni2 N2 2.073(3) 3_675
Ni2 N8 2.123(3) 4_676
Ni2 N8 2.123(3) 2_554
O5 H5A 0.8500 .
O5 H5C 0.8500 .
O6 H6A 0.8500 .
O6 H6B 0.8500 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5C O3 0.85 2.58 3.281(3) 141.2 4_576
O5 H5C O4 0.85 2.41 2.833(3) 111.5 4_576
O6 H6A O2 0.85 2.03 2.746(3) 141.2 2_655
O6 H6B O3 0.85 1.80 2.650(3) 176.4 3_675
C7 H7 O2 0.93 2.51 2.970(4) 110.7 .
C7 H7 O4 0.93 2.46 3.185(4) 134.7 3_665
C8 H8B O4 0.97 2.48 3.331(4) 145.9 3_665
C13 H13B O1 0.97 2.56 3.263(4) 129.1 4_465
C14 H14 O1 0.93 2.30 3.079(4) 140.6 4_465
C16 H16 O2 0.93 2.56 2.941(4) 104.7 .
C20 H20A N4 0.97 2.60 3.424(4) 142.3 4_676
