#------------------------------------------------------------------------------
#$Date: 2019-05-17 13:39:09 +0300 (Fri, 17 May 2019) $
#$Revision: 215245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021625.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2021625
loop_
_publ_author_name
'Mi, Xiuna'
'Sheng, Dafei'
'Wang, Suna'
'Lu, Jing'
'Yang, Lu'
'Zhou, Zhen'
_publ_section_title
;
 Killing two birds with one stone: 2D+2D→ 3D parallel stacking
 and 3D self-penetrating structures in one reaction and their
 crystal-to-crystal transformation
;
_journal_coeditor_code           FN3301
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619005850
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac
'[Ni (C16 H10 O7) (C12 H10 N2) (H2 O)], 0.5C3 H7 N O, H2 O'
_chemical_formula_moiety         'C28 H22 N2 Ni1 O8, 0.5C3 H7 N O, H2 O'
_chemical_formula_sum            'C29.5 H27.5 N2.5 Ni O9.5'
_chemical_formula_weight         627.75
_chemical_name_systematic
;Poly[[aqua[μ-1,2-bis(pyridin-4-yl)ethylene-κ²N:N']{μ-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ³O¹,O^1'^:O³}nickel(II)] dimethylformamide
hemisolvate monohydrate]
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.8210(10)
_cell_angle_beta                 91.0890(10)
_cell_angle_gamma                92.278(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2700(8)
_cell_length_b                   11.9701(9)
_cell_length_c                   12.5459(11)
_cell_measurement_reflns_used    1944
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.4445
_cell_measurement_theta_min      2.5635
_cell_volume                     1540.6(2)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SHELXTL (Bruker, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2014)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_unetI/netI     0.0822
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7884
_diffrn_reflns_theta_full        25.016
_diffrn_reflns_theta_max         25.016
_diffrn_reflns_theta_min         2.335
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_description       block
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.468
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         5367
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1036
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2162
_refine_ls_wR_factor_ref         0.2338
_reflns_number_gt                3700
_reflns_number_total             5367
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fn3301sup1.cif
_cod_data_source_block           1901754
_cod_original_formula_sum        'C29.5 H27.5 N2.5 Ni1 O9.5'
_cod_database_code               2021625
_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   0.785
_shelx_estimated_absorpt_t_max   0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni1 0.06023(6) 0.49966(5) 0.75087(5) 0.0334(3) Uani d 1 . .
N N1 0.0598(4) 0.3376(4) 0.8169(4) 0.0431(11) Uani d 1 . .
N N2 0.0506(4) 0.6590(4) 0.6803(3) 0.0374(10) Uani d 1 . .
N N3 0.3896(9) 0.7223(10) 0.0255(9) 0.065(3) Uani d 0.5 . .
O O1 0.2650(3) 0.5160(3) 0.7745(3) 0.0416(9) Uani d 1 . .
O O2 0.1804(3) 0.4398(3) 0.6261(3) 0.0391(9) Uani d 1 . .
O O3 0.8769(3) 0.4651(3) 0.6947(3) 0.0412(9) Uani d 1 . .
O O4 0.7594(4) 0.5610(4) 0.8100(4) 0.0614(12) Uani d 1 . .
O O5 0.6043(4) 0.1717(3) 0.4660(3) 0.0611(12) Uani d 1 . .
O O6 0.7126(5) -0.1189(5) 0.5999(5) 0.101(2) Uani d 1 . .
O O7 0.6920(6) 0.0615(5) 0.6250(4) 0.0916(17) Uani d 1 . .
H H7A 0.6779 0.1172 0.5900 0.137 Uiso calc 1 . .
O O8 -0.0023(3) 0.5605(3) 0.8975(3) 0.0445(9) Uani d 1 . .
H H8C -0.0850 0.5617 0.8966 0.067 Uiso d 1 . .
H H8E 0.0297 0.6263 0.9080 0.067 Uiso d 1 . .
O O9 0.7057(12) 0.7999(9) 0.8072(7) 0.241(6) Uani d 1 . .
H H9E 0.7078 0.8231 0.7436 0.290 Uiso d 1 . .
H H9F 0.7213 0.7307 0.8066 0.290 Uiso d 1 . .
O O10 0.1789(10) 0.6967(10) -0.0150(9) 0.088(3) Uani d 0.5 . .
C C1 0.2789(5) 0.4673(4) 0.6846(4) 0.0328(11) Uani d 1 . .
C C2 0.4136(5) 0.4405(4) 0.6495(4) 0.0354(12) Uani d 1 . .
C C3 0.5231(5) 0.4806(4) 0.7057(4) 0.0365(12) Uani d 1 . .
H H3 0.5142 0.5238 0.7672 0.044 Uiso calc 1 . .
C C4 0.6484(5) 0.4562(5) 0.6698(4) 0.0395(13) Uani d 1 . .
C C5 0.7724(5) 0.4982(5) 0.7311(4) 0.0409(13) Uani d 1 . .
C C6 0.6599(5) 0.3914(5) 0.5791(4) 0.0410(13) Uani d 1 . .
H H6 0.7423 0.3746 0.5557 0.049 Uiso calc 1 . .
C C7 0.4267(5) 0.3768(4) 0.5560(4) 0.0384(12) Uani d 1 . .
H H7 0.3529 0.3522 0.5169 0.046 Uiso calc 1 . .
C C8 0.5496(5) 0.3502(5) 0.5216(4) 0.0399(13) Uani d 1 . .
C C9 0.5660(6) 0.2761(5) 0.4247(5) 0.0485(14) Uani d 1 . .
H H9A 0.4848 0.2669 0.3843 0.058 Uiso calc 1 . .
H H9B 0.6325 0.3076 0.3788 0.058 Uiso calc 1 . .
C C10 0.6238(6) 0.0822(5) 0.3981(6) 0.0551(16) Uani d 1 . .
C C11 0.6046(7) 0.0866(7) 0.2894(6) 0.072(2) Uani d 1 . .
H H11 0.5765 0.1514 0.2578 0.086 Uiso calc 1 . .
C C12 0.6281(9) -0.0076(8) 0.2275(7) 0.095(3) Uani d 1 . .
H H12 0.6139 -0.0057 0.1541 0.114 Uiso calc 1 . .
C C13 0.6720(9) -0.1038(7) 0.2731(9) 0.098(3) Uani d 1 . .
H H13 0.6914 -0.1651 0.2307 0.117 Uiso calc 1 . .
C C14 0.6860(7) -0.1073(6) 0.3791(8) 0.083(2) Uani d 1 . .
H H14 0.7103 -0.1738 0.4097 0.099 Uiso calc 1 . .
C C15 0.6660(6) -0.0153(5) 0.4460(6) 0.0607(18) Uani d 1 . .
C C16 0.6912(7) -0.0278(7) 0.5605(7) 0.072(2) Uani d 1 . .
C C17 0.0457(10) 0.0408(8) 1.0023(10) 0.072(3) Uani d 0.515(12) A 1
H H17 0.1130 0.0426 1.0530 0.086 Uiso calc 0.515(12) A 1
C C18 0.0331(9) 0.1303(6) 0.9201(7) 0.083(2) Uani d 1 . .
C C19 -0.0374(9) 0.1524(6) 0.8286(7) 0.083(2) Uani d 1 . .
H H19 -0.0955 0.0978 0.8002 0.100 Uiso calc 1 . .
C C20 -0.0230(7) 0.2553(5) 0.7780(6) 0.0639(18) Uani d 1 . .
H H20 -0.0714 0.2676 0.7161 0.077 Uiso calc 1 . .
C C21 0.1342(6) 0.3146(5) 0.9013(5) 0.0550(16) Uani d 1 . .
H H21 0.1969 0.3676 0.9257 0.066 Uiso calc 1 . .
C C22 0.1206(9) 0.2135(7) 0.9540(6) 0.081(2) Uani d 1 . .
H H22 0.1725 0.2020 1.0141 0.098 Uiso calc 1 . .
C C23 0.0124(7) 0.9858(7) 0.5486(5) 0.094(3) Uani d 1 . .
H H23 0.0241 1.0436 0.5986 0.113 Uiso calc 1 . .
C C24 0.0242(6) 0.8693(6) 0.5885(7) 0.069(2) Uani d 1 . .
C C25 0.0657(7) 0.8576(6) 0.6891(7) 0.071(2) Uani d 1 . .
H H25 0.0855 0.9213 0.7305 0.085 Uiso calc 1 . .
C C26 0.0797(6) 0.7567(5) 0.7324(5) 0.0537(16) Uani d 1 . .
H H26 0.1113 0.7539 0.8022 0.064 Uiso calc 1 . .
C C27 0.0067(6) 0.6668(5) 0.5816(5) 0.0528(16) Uani d 1 . .
H H27 -0.0160 0.6015 0.5434 0.063 Uiso calc 1 . .
C C28 -0.0072(7) 0.7701(7) 0.5320(6) 0.074(2) Uani d 1 . .
H H28 -0.0373 0.7726 0.4617 0.088 Uiso calc 1 . .
C C29 0.2837(12) 0.6669(14) -0.0078(12) 0.078(3) Uani d 0.5 . .
H H29 0.2948 0.5930 -0.0286 0.094 Uiso calc 0.5 . .
C C30 0.3695(18) 0.8181(14) 0.0925(16) 0.126(5) Uani d 0.5 . .
H H30A 0.3325 0.8388 0.1593 0.188 Uiso d 0.5 . .
H H30B 0.3224 0.8517 0.0352 0.188 Uiso d 0.5 . .
H H30C 0.4592 0.8436 0.0915 0.188 Uiso d 0.5 . .
C C31 0.5098(14) 0.6639(16) 0.0264(16) 0.115(5) Uani d 0.5 . .
H H31A 0.4969 0.5850 0.0132 0.173 Uiso d 0.5 . .
H H31B 0.5578 0.6763 0.0922 0.173 Uiso d 0.5 . .
H H31C 0.5577 0.6969 -0.0310 0.173 Uiso d 0.5 . .
C C17' -0.0188(14) 0.0155(9) 0.9518(6) 0.072(3) Uani d 0.485(12) A 2
H H17' -0.0727 -0.0295 0.9073 0.086 Uiso calc 0.485(12) A 2
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'
Ni Ni 0.3393 1.1124 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O3 Ni1 O8 1_455 . 93.65(14)
O3 Ni1 N2 1_455 . 88.08(15)
O8 Ni1 N2 . . 92.26(16)
O3 Ni1 O1 1_455 . 165.91(15)
O8 Ni1 O1 . . 100.35(14)
N2 Ni1 O1 . . 92.89(15)
O3 Ni1 N1 1_455 . 88.72(16)
O8 Ni1 N1 . . 88.46(16)
N2 Ni1 N1 . . 176.76(17)
O1 Ni1 N1 . . 90.10(16)
O3 Ni1 O2 1_455 . 103.49(14)
O8 Ni1 O2 . . 162.49(13)
N2 Ni1 O2 . . 91.84(15)
O1 Ni1 O2 . . 62.44(14)
N1 Ni1 O2 . . 88.40(16)
C21 N1 C20 . . 117.7(5)
C21 N1 Ni1 . . 121.8(4)
C20 N1 Ni1 . . 120.4(4)
C27 N2 C26 . . 116.1(5)
C27 N2 Ni1 . . 119.6(4)
C26 N2 Ni1 . . 124.2(4)
C29 N3 C30 . . 115.6(13)
C29 N3 C31 . . 117.6(14)
C30 N3 C31 . . 122.8(13)
C1 O1 Ni1 . . 88.9(3)
C1 O2 Ni1 . . 88.0(3)
C5 O3 Ni1 . 1_655 128.0(4)
C10 O5 C9 . . 120.5(5)
C16 O7 H7A . . 109.5
Ni1 O8 H8C . . 109.3
Ni1 O8 H8E . . 109.1
H8C O8 H8E . . 109.5
H9E O9 H9F . . 108.4
O2 C1 O1 . . 120.6(5)
O2 C1 C2 . . 120.2(5)
O1 C1 C2 . . 119.2(4)
C3 C2 C7 . . 120.1(5)
C3 C2 C1 . . 121.1(5)
C7 C2 C1 . . 118.7(4)
C2 C3 C4 . . 120.0(5)
C2 C3 H3 . . 120.0
C4 C3 H3 . . 120.0
C6 C4 C3 . . 119.2(5)
C6 C4 C5 . . 119.3(5)
C3 C4 C5 . . 121.5(5)
O4 C5 O3 . . 126.9(5)
O4 C5 C4 . . 117.9(5)
O3 C5 C4 . . 115.2(5)
C4 C6 C8 . . 121.2(5)
C4 C6 H6 . . 119.4
C8 C6 H6 . . 119.4
C8 C7 C2 . . 120.1(5)
C8 C7 H7 . . 119.9
C2 C7 H7 . . 119.9
C7 C8 C6 . . 119.2(5)
C7 C8 C9 . . 121.2(5)
C6 C8 C9 . . 119.6(5)
O5 C9 C8 . . 105.1(5)
O5 C9 H9A . . 110.7
C8 C9 H9A . . 110.7
O5 C9 H9B . . 110.7
C8 C9 H9B . . 110.7
H9A C9 H9B . . 108.8
C11 C10 O5 . . 123.1(6)
C11 C10 C15 . . 120.8(7)
O5 C10 C15 . . 116.1(6)
C10 C11 C12 . . 118.9(8)
C10 C11 H11 . . 120.6
C12 C11 H11 . . 120.6
C13 C12 C11 . . 121.2(9)
C13 C12 H12 . . 119.4
C11 C12 H12 . . 119.4
C14 C13 C12 . . 118.8(8)
C14 C13 H13 . . 120.6
C12 C13 H13 . . 120.6
C13 C14 C15 . . 123.0(8)
C13 C14 H14 . . 118.5
C15 C14 H14 . . 118.5
C14 C15 C10 . . 117.3(7)
C14 C15 C16 . . 117.9(7)
C10 C15 C16 . . 124.9(7)
O6 C16 O7 . . 118.2(8)
O6 C16 C15 . . 122.0(8)
O7 C16 C15 . . 119.8(6)
C17 C17 C18 2_557 . 115.6(11)
C17 C17 H17 2_557 . 122.2
C18 C17 H17 . . 122.2
C22 C18 C19 . . 115.5(6)
C22 C18 C17 . . 104.1(7)
C19 C18 C17 . . 140.3(8)
C22 C18 C17' . . 140.6(8)
C19 C18 C17' . . 103.8(7)
C18 C19 C20 . . 121.2(8)
C18 C19 H19 . . 119.4
C20 C19 H19 . . 119.4
N1 C20 C19 . . 121.5(7)
N1 C20 H20 . . 119.3
C19 C20 H20 . . 119.3
N1 C21 C22 . . 121.8(7)
N1 C21 H21 . . 119.1
C22 C21 H21 . . 119.1
C18 C22 C21 . . 122.1(8)
C18 C22 H22 . . 119.0
C21 C22 H22 . . 119.0
C23 C23 C24 2_576 . 126.5(11)
C23 C23 H23 2_576 . 116.7
C24 C23 H23 . . 116.7
C25 C24 C28 . . 115.9(6)
C25 C24 C23 . . 117.5(7)
C28 C24 C23 . . 126.6(7)
C24 C25 C26 . . 122.0(7)
C24 C25 H25 . . 119.0
C26 C25 H25 . . 119.0
C25 C26 N2 . . 123.8(6)
C25 C26 H26 . . 118.1
N2 C26 H26 . . 118.1
N2 C27 C28 . . 122.3(7)
N2 C27 H27 . . 118.8
C28 C27 H27 . . 118.8
C24 C28 C27 . . 119.8(7)
C24 C28 H28 . . 120.1
C27 C28 H28 . . 120.1
O10 C29 N3 . . 129.1(16)
O10 C29 H29 . . 115.4
N3 C29 H29 . . 115.4
N3 C30 H30A . . 141.5
N3 C30 H30B . . 89.8
H30A C30 H30B . . 109.5
N3 C30 H30C . . 93.8
H30A C30 H30C . . 109.5
H30B C30 H30C . . 109.5
N3 C31 H31A . . 113.0
N3 C31 H31B . . 111.6
H31A C31 H31B . . 109.5
N3 C31 H31C . . 103.7
H31A C31 H31C . . 109.5
H31B C31 H31C . . 109.5
C17' C17' C18 2_557 . 114.6(11)
C17' C17' H17' 2_557 . 122.7
C18 C17' H17' . . 122.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O3 1_455 2.023(3)
Ni1 O8 . 2.091(4)
Ni1 N2 . 2.119(4)
Ni1 O1 . 2.119(3)
Ni1 N1 . 2.120(4)
Ni1 O2 . 2.144(4)
N1 C21 . 1.333(7)
N1 C20 . 1.355(8)
N2 C27 . 1.316(7)
N2 C26 . 1.352(7)
N3 C29 . 1.310(9)
N3 C30 . 1.436(9)
N3 C31 . 1.442(9)
O1 C1 . 1.276(6)
O2 C1 . 1.269(6)
O3 C5 . 1.251(7)
O3 Ni1 1_655 2.023(3)
O4 C5 . 1.248(7)
O5 C10 . 1.382(8)
O5 C9 . 1.426(7)
O6 C16 . 1.230(8)
O7 C16 . 1.330(10)
O7 H7A . 0.8200
O8 H8C . 0.8500
O8 H8E . 0.8498
O9 H9E . 0.8500
O9 H9F . 0.8501
O10 C29 . 1.149(16)
C1 C2 . 1.506(7)
C2 C3 . 1.382(7)
C2 C7 . 1.401(8)
C3 C4 . 1.412(7)
C3 H3 . 0.9300
C4 C6 . 1.378(8)
C4 C5 . 1.537(7)
C6 C8 . 1.400(7)
C6 H6 . 0.9300
C7 C8 . 1.389(7)
C7 H7 . 0.9300
C8 C9 . 1.511(8)
C9 H9A . 0.9700
C9 H9B . 0.9700
C10 C11 . 1.377(9)
C10 C15 . 1.401(9)
C11 C12 . 1.391(11)
C11 H11 . 0.9300
C12 C13 . 1.381(12)
C12 H12 . 0.9300
C13 C14 . 1.336(12)
C13 H13 . 0.9300
C14 C15 . 1.399(11)
C14 H14 . 0.9300
C15 C16 . 1.466(11)
C17 C17 2_557 1.328(10)
C17 C18 . 1.505(9)
C17 H17 . 0.9300
C18 C22 . 1.373(12)
C18 C19 . 1.379(12)
C18 C17' . 1.515(9)
C19 C20 . 1.398(9)
C19 H19 . 0.9300
C20 H20 . 0.9300
C21 C22 . 1.390(9)
C21 H21 . 0.9300
C22 H22 . 0.9300
C23 C23 2_576 1.293(9)
C23 C24 . 1.498(10)
C23 H23 . 0.9300
C24 C25 . 1.336(10)
C24 C28 . 1.397(11)
C25 C26 . 1.343(8)
C25 H25 . 0.9300
C26 H26 . 0.9300
C27 C28 . 1.404(9)
C27 H27 . 0.9300
C28 H28 . 0.9300
C29 H29 . 0.9300
C30 H30A . 0.9601
C30 H30B . 0.9600
C30 H30C . 0.9599
C31 H31A . 0.9600
C31 H31B . 0.9601
C31 H31C . 0.9600
C17' C17' 2_557 1.325(10)
C17' H17' . 0.9300

_cod_database_fobs_code 2021625
