#------------------------------------------------------------------------------
#$Date: 2019-05-17 13:39:09 +0300 (Fri, 17 May 2019) $
#$Revision: 215245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/16/2021626.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_2021626
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
'[Ni2 (C16 H10 O7)2 (C12 H10 N2)3 (H2 O)2], 2C3 H7 N O, 6H2 O'
_chemical_formula_sum            'C74 H80 N8 Ni2 O24'
_chemical_formula_weight         1582.88
_chemical_name_systematic
;Poly[[diaquatris[μ-1,2-bis(pyridin-4-yl)ethylene-κ²N:N']bis{μ-5-[(2-carboxyphenoxy)methyl]benzene-1,3-dicarboxylato-κ²O¹:O⁵}nickel(II)] dimethylformamide
disolvate hexahydrate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.816(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.5030(9)
_cell_length_b                   16.4391(14)
_cell_length_c                   20.5549(18)
_cell_measurement_reflns_used    5603
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.538
_cell_measurement_theta_min      2.3735
_cell_volume                     3804.5(6)
_computing_cell_refinement
;
SMART (Bruker, 2008)
;
_computing_data_collection
;
SMART (Bruker, 2008)
;
_computing_data_reduction
;
SAINT (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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18858
_diffrn_reflns_theta_full        25.020
_diffrn_reflns_theta_max         25.020
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    0.577
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2008)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_description       lamellar
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.370
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.616
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         6707
_refine_ls_number_restraints     1259
_refine_ls_restrained_S_all      8.179
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0542P)²+3.5857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                4884
_reflns_number_total             6707
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            fn3301sup1.cif
_cod_data_source_block           1901755
_cod_database_code               2021626
_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   0.781
_shelx_estimated_absorpt_t_max   0.815
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Ni Ni1 0.70945(3) 0.27379(2) 0.27495(2) 0.02095(12) Uani d 1
O O1 0.55099(19) 0.21412(13) 0.27881(10) 0.0311(5) Uani d 1
O O2 0.4249(2) 0.18155(17) 0.18476(11) 0.0485(7) Uani d 1
O O3 0.2549(2) 0.1491(2) 0.49681(12) 0.0614(8) Uani d 1
H H3A 0.2752 0.1619 0.5361 0.092 Uiso calc 1
O O4 0.4279(3) 0.20547(17) 0.49048(12) 0.0548(8) Uani d 1
O O5 0.04955(19) -0.01246(13) 0.25710(12) 0.0377(6) Uani d 1
O O7 0.12839(18) -0.16751(12) 0.21716(10) 0.0284(5) Uani d 1
O O6 0.0466(2) -0.24188(15) 0.28579(14) 0.0484(7) Uani d 1
O O9 1.0802(4) 1.0608(3) 0.1042(2) 0.1123(14) Uani d 1
O O8 0.7450(2) 0.19093(12) 0.20530(10) 0.0306(5) Uani d 1
H H8A 0.7188 0.2094 0.1664 0.046 Uiso d 1
H H8B 0.8197 0.1838 0.2110 0.046 Uiso d 1
O O10 0.5640(2) 0.19666(16) 0.09569(11) 0.0462(6) Uani d 1
H H10C 0.5082 0.1920 0.1170 0.055 Uiso d 1
H H10A 0.5572 0.2419 0.0752 0.055 Uiso d 1
O O11 0.2631(3) 0.2032(2) 0.61371(14) 0.0812(11) Uani d 1
H H11D 0.1952 0.2242 0.6126 0.097 Uiso d 1
H H11A 0.3167 0.2392 0.6239 0.097 Uiso d 1
O O12 0.9516(3) 0.7326(3) 0.39609(17) 0.0922(12) Uani d 1
H H12D 0.9783 0.7422 0.3612 0.111 Uiso d 1
H H12A 0.9477 0.6817 0.4022 0.111 Uiso d 1
N N1 0.6684(2) 0.35426(15) 0.34603(12) 0.0252(6) Uani d 1
N N2 0.6361(2) 0.35375(15) 0.19691(12) 0.0265(6) Uani d 1
N N3 0.7932(2) 0.19225(16) 0.35020(13) 0.0297(6) Uani d 1
N N4 0.9126(5) 0.9872(4) 0.0627(2) 0.0937(15) Uani d 1
C C16 0.0453(3) -0.18417(19) 0.24655(16) 0.0291(7) Uani d 1
C C15 -0.0639(3) -0.13173(19) 0.23218(16) 0.0295(7) Uani d 1
C C14 -0.1741(3) -0.1696(2) 0.21466(18) 0.0400(8) Uani d 1
H H14A -0.1776 -0.2261 0.2140 0.048 Uiso calc 1
C C13 -0.2781(3) -0.1256(2) 0.1983(2) 0.0500(10) Uani d 1
H H13 -0.3509 -0.1520 0.1867 0.060 Uiso calc 1
C C12 -0.2724(3) -0.0423(2) 0.1994(2) 0.0482(10) Uani d 1
H H12 -0.3418 -0.0120 0.1877 0.058 Uiso calc 1
C C11 -0.1645(3) -0.0031(2) 0.21770(19) 0.0393(8) Uani d 1
H H11 -0.1621 0.0534 0.2184 0.047 Uiso calc 1
C C10 -0.0598(3) -0.04705(19) 0.23506(16) 0.0300(7) Uani d 1
C C9 0.0532(3) 0.07412(19) 0.26154(18) 0.0335(8) Uani d 1
H H9A -0.0038 0.0928 0.2871 0.040 Uiso calc 1
H H9B 0.0318 0.0975 0.2174 0.040 Uiso calc 1
C C8 0.1756(3) 0.10167(18) 0.29437(16) 0.0281(7) Uani d 1
C C6 0.2022(3) 0.11466(19) 0.36217(16) 0.0314(7) Uani d 1
H H6 0.1467 0.1010 0.3875 0.038 Uiso calc 1
C C4 0.3104(3) 0.14782(19) 0.39299(16) 0.0315(7) Uani d 1
C C5 0.3379(3) 0.1702(2) 0.46498(17) 0.0404(9) Uani d 1
C C3 0.3929(3) 0.16655(19) 0.35518(15) 0.0295(7) Uani d 1
H H3 0.4663 0.1874 0.3759 0.035 Uiso calc 1
C C2 0.3685(3) 0.15491(18) 0.28712(15) 0.0262(7) Uani d 1
C C7 0.2594(3) 0.12174(18) 0.25701(16) 0.0286(7) Uani d 1
H H7 0.2423 0.1129 0.2113 0.034 Uiso calc 1
C C1 0.4558(3) 0.18543(19) 0.24661(16) 0.0284(7) Uani d 1
C C21 0.7711(3) 0.1127(2) 0.34664(19) 0.0418(9) Uani d 1
H H21 0.7122 0.0932 0.3123 0.050 Uiso calc 1
C C22 0.8331(4) 0.0574(3) 0.3925(2) 0.0626(12) Uani d 1
H H22 0.8173 0.0020 0.3879 0.075 Uiso calc 1
C C18 0.9199(4) 0.0866(3) 0.4459(2) 0.0645(13) Uani d 1
C C19 0.9387(4) 0.1679(3) 0.4493(2) 0.0617(12) Uani d 1
H H19 0.9939 0.1904 0.4841 0.074 Uiso calc 1
C C20 0.8765(3) 0.2152(2) 0.40169(18) 0.0464(9) Uani d 1
H H20 0.8935 0.2705 0.4050 0.056 Uiso calc 1
C C26 0.6684(3) 0.43501(19) 0.33922(15) 0.0306(7) Uani d 1
H H26 0.7029 0.4572 0.3061 0.037 Uiso calc 1
C C25 0.6195(3) 0.4872(2) 0.37911(16) 0.0358(8) Uani d 1
H H25 0.6201 0.5431 0.3719 0.043 Uiso calc 1
C C24 0.5696(3) 0.4561(2) 0.42986(15) 0.0318(7) Uani d 1
C C23 0.5175(3) 0.5112(2) 0.47238(16) 0.0376(8) Uani d 1
H H23 0.5084 0.5655 0.4598 0.045 Uiso calc 1
C C28 0.5726(3) 0.3724(2) 0.43773(16) 0.0337(8) Uani d 1
H H28 0.5411 0.3487 0.4714 0.040 Uiso calc 1
C C27 0.6219(3) 0.32474(19) 0.39611(15) 0.0298(7) Uani d 1
H H27 0.6234 0.2688 0.4028 0.036 Uiso calc 1
C C33 0.6981(3) 0.3743(2) 0.15084(16) 0.0368(8) Uani d 1
H H33 0.7758 0.3557 0.1560 0.044 Uiso calc 1
C C34 0.6530(3) 0.4213(2) 0.09656(17) 0.0420(9) Uani d 1
H H34 0.7002 0.4340 0.0662 0.050 Uiso calc 1
C C30 0.5378(3) 0.4498(2) 0.08663(16) 0.0390(8) Uani d 1
C C29 0.4813(3) 0.4972(2) 0.02776(17) 0.0443(9) Uani d 1
H H29 0.4127 0.5258 0.0305 0.053 Uiso calc 1
C C31 0.4748(3) 0.4300(2) 0.13521(17) 0.0431(9) Uani d 1
H H31 0.3978 0.4492 0.1319 0.052 Uiso calc 1
C C32 0.5261(3) 0.3822(2) 0.18814(16) 0.0362(8) Uani d 1
H H32 0.4812 0.3690 0.2195 0.043 Uiso calc 1
C C36 0.8548(7) 0.9101(5) 0.0487(3) 0.126(2) Uani d 1
H H36A 0.9079 0.8675 0.0680 0.189 Uiso calc 1
H H36B 0.8331 0.9024 0.0015 0.189 Uiso calc 1
H H36C 0.7848 0.9087 0.0673 0.189 Uiso calc 1
C C37 0.8452(7) 1.0606(5) 0.0466(4) 0.136(3) Uani d 1
H H37A 0.8977 1.1066 0.0537 0.204 Uiso calc 1
H H37B 0.7879 1.0653 0.0744 0.204 Uiso calc 1
H H37C 0.8049 1.0590 0.0008 0.204 Uiso calc 1
C C35 1.0257(6) 0.9922(5) 0.0917(3) 0.0974(19) Uani d 1
H H35 1.0679 0.9444 0.1037 0.117 Uiso calc 1
C C17 0.9963(5) 0.0374(2) 0.4992(3) 0.0875(17) Uani d 1
H H17 1.0426 0.0658 0.5343 0.105 Uiso calc 1
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
O8 Ni1 O7 . 2_655 93.32(9)
O8 Ni1 O1 . . 90.86(9)
O7 Ni1 O1 2_655 . 173.48(8)
O8 Ni1 N1 . . 177.74(9)
O7 Ni1 N1 2_655 . 88.82(9)
O1 Ni1 N1 . . 86.95(9)
O8 Ni1 N2 . . 89.38(9)
O7 Ni1 N2 2_655 . 89.02(9)
O1 Ni1 N2 . . 96.04(9)
N1 Ni1 N2 . . 91.41(10)
O8 Ni1 N3 . . 87.94(9)
O7 Ni1 N3 2_655 . 88.29(9)
O1 Ni1 N3 . . 86.85(9)
N1 Ni1 N3 . . 91.38(10)
N2 Ni1 N3 . . 176.09(10)
C1 O1 Ni1 . . 146.6(2)
C5 O3 H3A . . 109.5
C10 O5 C9 . . 116.6(2)
C16 O7 Ni1 . 2_645 128.2(2)
Ni1 O8 H8A . . 109.4
Ni1 O8 H8B . . 109.3
H8A O8 H8B . . 109.5
H10C O10 H10A . . 109.3
H11D O11 H11A . . 109.8
H12D O12 H12A . . 110.2
C26 N1 C27 . . 116.6(3)
C26 N1 Ni1 . . 123.4(2)
C27 N1 Ni1 . . 119.2(2)
C32 N2 C33 . . 116.5(3)
C32 N2 Ni1 . . 123.0(2)
C33 N2 Ni1 . . 120.4(2)
C20 N3 C21 . . 114.9(3)
C20 N3 Ni1 . . 123.1(2)
C21 N3 Ni1 . . 121.8(2)
C35 N4 C36 . . 121.3(7)
C35 N4 C37 . . 119.2(7)
C36 N4 C37 . . 119.4(6)
O6 C16 O7 . . 124.5(3)
O6 C16 C15 . . 117.7(3)
O7 C16 C15 . . 117.8(3)
C14 C15 C10 . . 118.6(3)
C14 C15 C16 . . 118.3(3)
C10 C15 C16 . . 123.0(3)
C13 C14 C15 . . 121.8(3)
C13 C14 H14A . . 119.1
C15 C14 H14A . . 119.1
C12 C13 C14 . . 118.9(3)
C12 C13 H13 . . 120.6
C14 C13 H13 . . 120.6
C13 C12 C11 . . 120.6(3)
C13 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C12 C11 C10 . . 120.8(3)
C12 C11 H11 . . 119.6
C10 C11 H11 . . 119.6
O5 C10 C11 . . 124.0(3)
O5 C10 C15 . . 116.7(3)
C11 C10 C15 . . 119.3(3)
O5 C9 C8 . . 110.0(3)
O5 C9 H9A . . 109.7
C8 C9 H9A . . 109.7
O5 C9 H9B . . 109.7
C8 C9 H9B . . 109.7
H9A C9 H9B . . 108.2
C6 C8 C7 . . 119.1(3)
C6 C8 C9 . . 119.6(3)
C7 C8 C9 . . 121.1(3)
C8 C6 C4 . . 120.9(3)
C8 C6 H6 . . 119.5
C4 C6 H6 . . 119.5
C3 C4 C6 . . 119.1(3)
C3 C4 C5 . . 118.2(3)
C6 C4 C5 . . 122.5(3)
O4 C5 O3 . . 123.9(3)
O4 C5 C4 . . 122.5(3)
O3 C5 C4 . . 113.6(3)
C4 C3 C2 . . 121.3(3)
C4 C3 H3 . . 119.4
C2 C3 H3 . . 119.4
C3 C2 C7 . . 118.8(3)
C3 C2 C1 . . 119.4(3)
C7 C2 C1 . . 121.6(3)
C8 C7 C2 . . 120.8(3)
C8 C7 H7 . . 119.6
C2 C7 H7 . . 119.6
O2 C1 O1 . . 126.5(3)
O2 C1 C2 . . 117.3(3)
O1 C1 C2 . . 116.2(3)
N3 C21 C22 . . 122.5(4)
N3 C21 H21 . . 118.8
C22 C21 H21 . . 118.8
C21 C22 C18 . . 119.2(4)
C21 C22 H22 . . 120.4
C18 C22 H22 . . 120.4
C19 C18 C22 . . 117.2(4)
C19 C18 C17 . . 115.7(5)
C22 C18 C17 . . 127.1(5)
C20 C19 C18 . . 118.7(4)
C20 C19 H19 . . 120.6
C18 C19 H19 . . 120.6
N3 C20 C19 . . 127.5(4)
N3 C20 H20 . . 116.3
C19 C20 H20 . . 116.3
N1 C26 C25 . . 123.1(3)
N1 C26 H26 . . 118.5
C25 C26 H26 . . 118.5
C26 C25 C24 . . 119.8(3)
C26 C25 H25 . . 120.1
C24 C25 H25 . . 120.1
C28 C24 C25 . . 116.7(3)
C28 C24 C23 . . 123.2(3)
C25 C24 C23 . . 120.1(3)
C23 C23 C24 3_666 . 124.6(4)
C23 C23 H23 3_666 . 117.7
C24 C23 H23 . . 117.7
C27 C28 C24 . . 120.1(3)
C27 C28 H28 . . 120.0
C24 C28 H28 . . 120.0
N1 C27 C28 . . 123.6(3)
N1 C27 H27 . . 118.2
C28 C27 H27 . . 118.2
N2 C33 C34 . . 123.4(3)
N2 C33 H33 . . 118.3
C34 C33 H33 . . 118.3
C33 C34 C30 . . 120.2(3)
C33 C34 H34 . . 119.9
C30 C34 H34 . . 119.9
C34 C30 C31 . . 116.2(3)
C34 C30 C29 . . 123.3(3)
C31 C30 C29 . . 120.5(3)
C29 C29 C30 3_665 . 125.9(5)
C29 C29 H29 3_665 . 117.1
C30 C29 H29 . . 117.1
C32 C31 C30 . . 120.1(3)
C32 C31 H31 . . 119.9
C30 C31 H31 . . 119.9
N2 C32 C31 . . 123.5(3)
N2 C32 H32 . . 118.2
C31 C32 H32 . . 118.2
N4 C36 H36A . . 109.5
N4 C36 H36B . . 109.5
H36A C36 H36B . . 109.5
N4 C36 H36C . . 109.5
H36A C36 H36C . . 109.5
H36B C36 H36C . . 109.5
N4 C37 H37A . . 109.5
N4 C37 H37B . . 109.5
H37A C37 H37B . . 109.5
N4 C37 H37C . . 109.5
H37A C37 H37C . . 109.5
H37B C37 H37C . . 109.5
O9 C35 N4 . . 122.6(7)
O9 C35 H35 . . 118.7
N4 C35 H35 . . 118.7
C17 C17 C18 3_756 . 126.0(8)
C17 C17 H17 3_756 . 117.0
C18 C17 H17 . . 117.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Ni1 O8 . 2.077(2)
Ni1 O7 2_655 2.077(2)
Ni1 O1 . 2.086(2)
Ni1 N1 . 2.095(2)
Ni1 N2 . 2.112(2)
Ni1 N3 . 2.123(3)
O1 C1 . 1.250(4)
O2 C1 . 1.250(4)
O3 C5 . 1.310(4)
O3 H3A . 0.8200
O4 C5 . 1.208(4)
O5 C10 . 1.370(4)
O5 C9 . 1.426(4)
O7 C16 . 1.261(4)
O7 Ni1 2_645 2.077(2)
O6 C16 . 1.243(4)
O9 C35 . 1.290(7)
O8 H8A . 0.8500
O8 H8B . 0.8500
O10 H10C . 0.8501
O10 H10A . 0.8498
O11 H11D . 0.8501
O11 H11A . 0.8500
O12 H12D . 0.8502
O12 H12A . 0.8499
N1 C26 . 1.335(4)
N1 C27 . 1.344(4)
N2 C32 . 1.326(4)
N2 C33 . 1.340(4)
N3 C20 . 1.329(4)
N3 C21 . 1.332(4)
N4 C35 . 1.318(7)
N4 C36 . 1.433(8)
N4 C37 . 1.436(8)
C16 C15 . 1.502(4)
C15 C14 . 1.392(5)
C15 C10 . 1.394(4)
C14 C13 . 1.380(5)
C14 H14A . 0.9300
C13 C12 . 1.370(5)
C13 H13 . 0.9300
C12 C11 . 1.381(5)
C12 H12 . 0.9300
C11 C10 . 1.388(5)
C11 H11 . 0.9300
C9 C8 . 1.501(4)
C9 H9A . 0.9700
C9 H9B . 0.9700
C8 C6 . 1.381(4)
C8 C7 . 1.389(4)
C6 C4 . 1.387(4)
C6 H6 . 0.9300
C4 C3 . 1.379(4)
C4 C5 . 1.495(5)
C3 C2 . 1.382(4)
C3 H3 . 0.9300
C2 C7 . 1.392(4)
C2 C1 . 1.515(4)
C7 H7 . 0.9300
C21 C22 . 1.395(5)
C21 H21 . 0.9300
C22 C18 . 1.407(7)
C22 H22 . 0.9300
C18 C19 . 1.353(7)
C18 C17 . 1.494(6)
C19 C20 . 1.337(5)
C19 H19 . 0.9300
C20 H20 . 0.9300
C26 C25 . 1.383(4)
C26 H26 . 0.9300
C25 C24 . 1.388(4)
C25 H25 . 0.9300
C24 C28 . 1.384(5)
C24 C23 . 1.469(4)
C23 C23 3_666 1.332(7)
C23 H23 . 0.9300
C28 C27 . 1.366(4)
C28 H28 . 0.9300
C27 H27 . 0.9300
C33 C34 . 1.368(4)
C33 H33 . 0.9300
C34 C30 . 1.381(5)
C34 H34 . 0.9300
C30 C31 . 1.387(5)
C30 C29 . 1.474(4)
C29 C29 3_665 1.303(7)
C29 H29 . 0.9300
C31 C32 . 1.374(5)
C31 H31 . 0.9300
C32 H32 . 0.9300
C36 H36A . 0.9600
C36 H36B . 0.9600
C36 H36C . 0.9600
C37 H37A . 0.9600
C37 H37B . 0.9600
C37 H37C . 0.9600
C35 H35 . 0.9300
C17 C17 3_756 1.231(7)
C17 H17 . 0.9300

_cod_database_fobs_code 2021626
