#------------------------------------------------------------------------------
#$Date: 2020-07-22 08:03:52 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022189.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_2022189
loop_
_publ_author_name
'Yang, Dong-Dong'
'Lu, Li-Ping'
'Zhu, Miao-Li'
_publ_section_title
;
 A new family of lanthanide coordination polymers based on
 3,3'-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoate: synthesis,
 crystal structures and magnetic and luminescence properties
;
_journal_coeditor_code           UK3197
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229620009547
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          '[Ce (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 Ce N2 O10'
_chemical_formula_sum            'C27 H25 Ce N2 O10'
_chemical_formula_weight         677.61
_chemical_name_systematic
Poly[{μ₅-3,3-[(5-carboxylato-1,3-phenylene)bis(oxy)]dibenzoato-κ⁶O¹:O^1'^:O³,O^3'^:O⁵:O^5'^}bis(N,N-dimethylformamide-κO)cerium(III)]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                103.223(4)
_cell_angle_beta                 100.928(4)
_cell_angle_gamma                100.379(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9515(11)
_cell_length_b                   11.2204(11)
_cell_length_c                   12.2870(12)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.92
_cell_volume                     1403.1(2)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12741
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         2.919
_exptl_absorpt_coefficient_mu    1.681
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       block
_exptl_crystal_F_000             678
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.648
_refine_diff_density_min         -0.557
_refine_ls_extinction_coef       0.0010(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2018 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     366
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0338
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0337P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0654
_refine_ls_wR_factor_ref         0.0701
_reflns_number_gt                4104
_reflns_number_total             5012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP1-Ce
_cod_database_code               2022189
_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   0.633
_shelx_estimated_absorpt_t_max   0.730
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
Ce Ce1 -0.04421(2) -0.05548(2) 0.15048(2) 0.02386(9) Uani d 1 . .
C C1 0.9055(4) 0.2011(4) 0.7261(3) 0.0353(10) Uani d 1 . .
C C2 0.8313(4) 0.2871(4) 0.6836(3) 0.0316(10) Uani d 1 . .
C C3 0.8770(4) 0.4170(4) 0.7259(3) 0.0367(10) Uani d 1 . .
H H3 0.957486 0.450893 0.775870 0.044 Uiso calc 1 . .
C C4 0.8012(4) 0.4958(4) 0.6927(3) 0.0431(11) Uani d 1 . .
H H4 0.830998 0.582544 0.722093 0.052 Uiso calc 1 . .
C C5 0.6832(4) 0.4478(5) 0.6173(4) 0.0449(12) Uani d 1 . .
H H5 0.631516 0.500766 0.597817 0.054 Uiso calc 1 . .
C C6 0.6430(4) 0.3183(5) 0.5709(3) 0.0375(11) Uani d 1 . .
C C7 0.7150(4) 0.2382(4) 0.6038(3) 0.0347(10) Uani d 1 . .
H H7 0.685682 0.151647 0.572383 0.042 Uiso calc 1 . .
C C8 0.4934(4) 0.2887(4) 0.3903(3) 0.0307(10) Uani d 1 . .
C C9 0.3712(4) 0.2306(4) 0.3234(3) 0.0289(9) Uani d 1 . .
H H9 0.313489 0.181679 0.351441 0.035 Uiso calc 1 . .
C C10 0.3360(3) 0.2461(4) 0.2141(3) 0.0253(9) Uani d 1 . .
C C11 0.4205(4) 0.3241(4) 0.1746(3) 0.0271(9) Uani d 1 . .
H H11 0.396485 0.336458 0.102012 0.033 Uiso calc 1 . .
C C12 0.5403(4) 0.3828(4) 0.2447(3) 0.0269(9) Uani d 1 . .
C C13 0.5793(4) 0.3645(4) 0.3516(3) 0.0304(9) Uani d 1 . .
H H13 0.661604 0.402393 0.396772 0.036 Uiso calc 1 . .
C C14 0.2036(4) 0.1815(4) 0.1400(3) 0.0310(9) Uani d 1 . .
C C15 0.6976(3) 0.4277(4) 0.1400(3) 0.0241(9) Uani d 1 . .
C C16 0.7312(3) 0.3141(4) 0.1301(3) 0.0260(9) Uani d 1 . .
H H16 0.700792 0.259999 0.171145 0.031 Uiso calc 1 . .
C C17 0.8107(3) 0.2805(4) 0.0589(3) 0.0279(9) Uani d 1 . .
C C18 0.8565(4) 0.3624(4) -0.0016(3) 0.0352(10) Uani d 1 . .
H H18 0.908887 0.340050 -0.050364 0.042 Uiso calc 1 . .
C C19 0.8236(4) 0.4765(4) 0.0112(4) 0.0389(11) Uani d 1 . .
H H19 0.855410 0.531687 -0.028289 0.047 Uiso calc 1 . .
C C20 0.7442(4) 0.5108(4) 0.0817(3) 0.0308(9) Uani d 1 . .
H H20 0.722487 0.588192 0.089883 0.037 Uiso calc 1 . .
C C21 0.8506(4) 0.1585(4) 0.0518(4) 0.0326(10) Uani d 1 . .
O O10 -0.0450(3) 0.0601(3) 0.3513(3) 0.0558(9) Uani d 1 . .
C C25 0.0402(6) 0.1244(6) 0.4335(5) 0.0682(16) Uani d 1 . .
H H25 0.098032 0.082858 0.465107 0.082 Uiso calc 1 . .
N N2 0.0601(5) 0.2425(5) 0.4820(4) 0.0703(14) Uani d 1 . .
C C26 0.1619(8) 0.3139(8) 0.5772(6) 0.144(4) Uani d 1 . .
H H26A 0.127841 0.350854 0.639727 0.216 Uiso calc 1 . .
H H26B 0.212888 0.379251 0.555241 0.216 Uiso calc 1 . .
H H26C 0.214126 0.259878 0.600958 0.216 Uiso calc 1 . .
C C27 -0.0309(9) 0.3117(8) 0.4325(7) 0.134(3) Uani d 1 . .
H H27A 0.010854 0.365127 0.393056 0.202 Uiso calc 1 . .
H H27B -0.058280 0.362080 0.493376 0.202 Uiso calc 1 . .
H H27C -0.103917 0.252319 0.379158 0.202 Uiso calc 1 . .
O O9 -0.2580(3) -0.1427(3) 0.1877(3) 0.0466(8) Uani d 1 . .
C C22 -0.3440(5) -0.0892(6) 0.1951(6) 0.0761(19) Uani d 1 . .
H H22 -0.322886 -0.004806 0.196048 0.091 Uiso calc 1 . .
C C24 -0.5549(6) -0.0578(7) 0.2051(9) 0.138(3) Uani d 1 . .
H H24A -0.539338 -0.001601 0.280615 0.206 Uiso calc 1 . .
H H24B -0.636883 -0.115241 0.187299 0.206 Uiso calc 1 . .
H H24C -0.554039 -0.010033 0.149476 0.206 Uiso calc 1 . .
C C23 -0.5022(6) -0.2675(6) 0.1821(7) 0.102(2) Uani d 1 . .
H H23A -0.513927 -0.309286 0.102118 0.154 Uiso calc 1 . .
H H23B -0.582023 -0.284815 0.203648 0.154 Uiso calc 1 . .
H H23C -0.439801 -0.297434 0.227930 0.154 Uiso calc 1 . .
N N1 -0.4567(4) -0.1275(5) 0.2018(4) 0.0664(13) Uani d 1 . .
O O1 0.8522(3) 0.0867(3) 0.7059(3) 0.0495(8) Uani d 1 . .
O O2 1.0185(3) 0.2475(3) 0.7872(2) 0.0404(7) Uani d 1 . .
O O3 0.5219(3) 0.2623(3) 0.4966(2) 0.0512(9) Uani d 1 . .
O O4 0.1223(3) 0.1356(3) 0.1874(2) 0.0362(7) Uani d 1 . .
O O5 0.1857(3) 0.1789(3) 0.0355(2) 0.0457(8) Uani d 1 . .
O O6 0.6216(2) 0.4708(2) 0.2113(2) 0.0320(7) Uani d 1 . .
O O7 0.8252(3) 0.0997(3) 0.1233(3) 0.0455(8) Uani d 1 . .
O O8 0.9069(3) 0.1192(3) -0.0247(3) 0.0469(8) Uani d 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'
Ce Ce -0.2486 2.6331 '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'
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
_geom_angle_publ_flag
O8 Ce1 O4 2_655 . 76.36(10) ?
O8 Ce1 O5 2_655 2 73.39(10) ?
O4 Ce1 O5 . 2 126.98(9) ?
O8 Ce1 O7 2_655 1_455 123.04(10) ?
O4 Ce1 O7 . 1_455 78.82(10) ?
O5 Ce1 O7 2 1_455 82.58(11) ?
O8 Ce1 O2 2_655 2_656 84.07(10) ?
O4 Ce1 O2 . 2_656 126.32(9) ?
O5 Ce1 O2 2 2_656 92.55(10) ?
O7 Ce1 O2 1_455 2_656 148.94(9) ?
O8 Ce1 O10 2_655 . 144.00(11) ?
O4 Ce1 O10 . . 78.11(10) ?
O5 Ce1 O10 2 . 142.58(11) ?
O7 Ce1 O10 1_455 . 75.46(11) ?
O2 Ce1 O10 2_656 . 91.08(11) ?
O8 Ce1 O9 2_655 . 138.89(11) ?
O4 Ce1 O9 . . 144.08(10) ?
O5 Ce1 O9 2 . 72.79(10) ?
O7 Ce1 O9 1_455 . 74.43(10) ?
O2 Ce1 O9 2_656 . 74.82(9) ?
O10 Ce1 O9 . . 72.32(11) ?
O8 Ce1 O1 2_655 2_656 77.93(10) ?
O4 Ce1 O1 . 2_656 75.75(9) ?
O5 Ce1 O1 2 2_656 135.85(11) ?
O7 Ce1 O1 1_455 2_656 141.56(11) ?
O2 Ce1 O1 2_656 2_656 51.25(9) ?
O10 Ce1 O1 . 2_656 71.45(11) ?
O9 Ce1 O1 . 2_656 112.36(10) ?
O8 Ce1 C1 2_655 2_656 78.35(11) ?
O4 Ce1 C1 . 2_656 100.77(11) ?
O5 Ce1 C1 2 2_656 114.14(12) ?
O7 Ce1 C1 1_455 2_656 157.06(11) ?
O2 Ce1 C1 2_656 2_656 25.70(11) ?
O10 Ce1 C1 . 2_656 81.98(12) ?
O9 Ce1 C1 . 2_656 94.91(11) ?
O1 Ce1 C1 2_656 2_656 25.65(11) ?
O1 C1 O2 . . 122.1(4) ?
O1 C1 C2 . . 119.3(4) ?
O2 C1 C2 . . 118.5(4) ?
O1 C1 Ce1 . 2_656 63.9(2) ?
O2 C1 Ce1 . 2_656 58.5(2) ?
C2 C1 Ce1 . 2_656 169.6(3) ?
C7 C2 C3 . . 119.6(4) ?
C7 C2 C1 . . 120.1(4) ?
C3 C2 C1 . . 120.3(4) ?
C2 C3 C4 . . 119.4(4) ?
C2 C3 H3 . . 120.3 ?
C4 C3 H3 . . 120.3 ?
C5 C4 C3 . . 121.3(4) ?
C5 C4 H4 . . 119.4 ?
C3 C4 H4 . . 119.4 ?
C4 C5 C6 . . 118.2(4) ?
C4 C5 H5 . . 120.9 ?
C6 C5 H5 . . 120.9 ?
C7 C6 C5 . . 121.6(4) ?
C7 C6 O3 . . 116.7(4) ?
C5 C6 O3 . . 121.4(4) ?
C6 C7 C2 . . 119.7(4) ?
C6 C7 H7 . . 120.1 ?
C2 C7 H7 . . 120.1 ?
C13 C8 C9 . . 121.3(3) ?
C13 C8 O3 . . 123.7(4) ?
C9 C8 O3 . . 115.0(3) ?
C8 C9 C10 . . 119.3(3) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C11 . . 120.2(4) ?
C9 C10 C14 . . 119.6(3) ?
C11 C10 C14 . . 120.3(3) ?
C12 C11 C10 . . 119.0(3) ?
C12 C11 H11 . . 120.5 ?
C10 C11 H11 . . 120.5 ?
C13 C12 C11 . . 121.8(3) ?
C13 C12 O6 . . 118.3(4) ?
C11 C12 O6 . . 119.7(3) ?
C12 C13 C8 . . 118.4(4) ?
C12 C13 H13 . . 120.8 ?
C8 C13 H13 . . 120.8 ?
O4 C14 O5 . . 126.1(4) ?
O4 C14 C10 . . 117.7(3) ?
O5 C14 C10 . . 116.2(4) ?
C16 C15 C20 . . 120.9(3) ?
C16 C15 O6 . . 124.0(3) ?
C20 C15 O6 . . 115.0(3) ?
C15 C16 C17 . . 119.9(3) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C16 C17 C18 . . 119.7(4) ?
C16 C17 C21 . . 119.5(3) ?
C18 C17 C21 . . 120.8(4) ?
C19 C18 C17 . . 119.5(4) ?
C19 C18 H18 . . 120.3 ?
C17 C18 H18 . . 120.3 ?
C18 C19 C20 . . 121.3(4) ?
C18 C19 H19 . . 119.4 ?
C20 C19 H19 . . 119.4 ?
C19 C20 C15 . . 118.7(4) ?
C19 C20 H20 . . 120.6 ?
C15 C20 H20 . . 120.6 ?
O7 C21 O8 . . 123.0(4) ?
O7 C21 C17 . . 117.6(4) ?
O8 C21 C17 . . 119.4(4) ?
C25 O10 Ce1 . . 132.4(3) ?
O10 C25 N2 . . 127.9(7) ?
O10 C25 H25 . . 116.0 ?
N2 C25 H25 . . 116.0 ?
C25 N2 C26 . . 125.9(7) ?
C25 N2 C27 . . 117.1(6) ?
C26 N2 C27 . . 117.0(6) ?
N2 C26 H26A . . 109.5 ?
N2 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N2 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N2 C27 H27A . . 109.5 ?
N2 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
N2 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C22 O9 Ce1 . . 126.4(3) ?
O9 C22 N1 . . 131.4(6) ?
O9 C22 H22 . . 114.3 ?
N1 C22 H22 . . 114.3 ?
N1 C24 H24A . . 109.5 ?
N1 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N1 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
N1 C23 H23A . . 109.5 ?
N1 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N1 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C22 N1 C24 . . 127.4(6) ?
C22 N1 C23 . . 116.4(5) ?
C24 N1 C23 . . 115.2(5) ?
C1 O1 Ce1 . 2_656 90.4(2) ?
C1 O2 Ce1 . 2_656 95.8(2) ?
C8 O3 C6 . . 119.0(3) ?
C14 O4 Ce1 . . 139.1(3) ?
C14 O5 Ce1 . 2 139.6(3) ?
C15 O6 C12 . . 118.3(3) ?
C21 O7 Ce1 . 1_655 114.8(2) ?
C21 O8 Ce1 . 2_655 171.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ce1 O8 2_655 2.434(3) ?
Ce1 O4 . 2.441(3) ?
Ce1 O5 2 2.445(3) ?
Ce1 O7 1_455 2.485(3) ?
Ce1 O2 2_656 2.490(3) ?
Ce1 O10 . 2.513(3) ?
Ce1 O9 . 2.536(3) ?
Ce1 O1 2_656 2.608(3) ?
Ce1 C1 2_656 2.904(4) ?
C1 O1 . 1.257(5) ?
C1 O2 . 1.266(5) ?
C1 C2 . 1.488(5) ?
C2 C7 . 1.384(5) ?
C2 C3 . 1.392(6) ?
C3 C4 . 1.393(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.373(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.388(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.375(6) ?
C6 O3 . 1.403(5) ?
C7 H7 . 0.9300 ?
C8 C13 . 1.379(5) ?
C8 C9 . 1.383(5) ?
C8 O3 . 1.395(4) ?
C9 C10 . 1.384(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.389(5) ?
C10 C14 . 1.509(5) ?
C11 C12 . 1.378(5) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.376(5) ?
C12 O6 . 1.393(4) ?
C13 H13 . 0.9300 ?
C14 O4 . 1.251(4) ?
C14 O5 . 1.254(4) ?
C15 C16 . 1.375(5) ?
C15 C20 . 1.384(5) ?
C15 O6 . 1.386(4) ?
C16 C17 . 1.386(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.392(5) ?
C17 C21 . 1.499(5) ?
C18 C19 . 1.375(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.381(5) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 O7 . 1.255(5) ?
C21 O8 . 1.259(5) ?
O10 C25 . 1.216(6) ?
C25 N2 . 1.282(7) ?
C25 H25 . 0.9300 ?
N2 C26 . 1.417(8) ?
N2 C27 . 1.494(9) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
O9 C22 . 1.212(6) ?
C22 N1 . 1.256(6) ?
C22 H22 . 0.9300 ?
C24 N1 . 1.441(7) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C23 N1 . 1.507(7) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C7 . . . . -13.1(6) ?
O2 C1 C2 C7 . . . . 170.9(4) ?
Ce1 C1 C2 C7 2_656 . . . -118.2(17) ?
O1 C1 C2 C3 . . . . 165.5(4) ?
O2 C1 C2 C3 . . . . -10.5(6) ?
Ce1 C1 C2 C3 2_656 . . . 60.3(18) ?
C7 C2 C3 C4 . . . . 4.1(6) ?
C1 C2 C3 C4 . . . . -174.5(4) ?
C2 C3 C4 C5 . . . . -1.3(6) ?
C3 C4 C5 C6 . . . . -2.6(6) ?
C4 C5 C6 C7 . . . . 3.7(6) ?
C4 C5 C6 O3 . . . . 177.7(4) ?
C5 C6 C7 C2 . . . . -0.9(6) ?
O3 C6 C7 C2 . . . . -175.2(3) ?
C3 C2 C7 C6 . . . . -3.0(6) ?
C1 C2 C7 C6 . . . . 175.6(4) ?
C13 C8 C9 C10 . . . . 1.9(6) ?
O3 C8 C9 C10 . . . . -176.9(4) ?
C8 C9 C10 C11 . . . . -3.1(6) ?
C8 C9 C10 C14 . . . . 179.1(4) ?
C9 C10 C11 C12 . . . . 1.6(6) ?
C14 C10 C11 C12 . . . . 179.4(3) ?
C10 C11 C12 C13 . . . . 1.2(6) ?
C10 C11 C12 O6 . . . . -173.7(3) ?
C11 C12 C13 C8 . . . . -2.4(6) ?
O6 C12 C13 C8 . . . . 172.6(3) ?
C9 C8 C13 C12 . . . . 0.8(6) ?
O3 C8 C13 C12 . . . . 179.5(4) ?
C9 C10 C14 O4 . . . . 13.3(5) ?
C11 C10 C14 O4 . . . . -164.6(4) ?
C9 C10 C14 O5 . . . . -166.6(4) ?
C11 C10 C14 O5 . . . . 15.5(6) ?
C20 C15 C16 C17 . . . . -1.5(6) ?
O6 C15 C16 C17 . . . . -178.2(3) ?
C15 C16 C17 C18 . . . . 0.4(6) ?
C15 C16 C17 C21 . . . . 177.9(3) ?
C16 C17 C18 C19 . . . . 0.8(6) ?
C21 C17 C18 C19 . . . . -176.6(4) ?
C17 C18 C19 C20 . . . . -1.0(6) ?
C18 C19 C20 C15 . . . . 0.0(6) ?
C16 C15 C20 C19 . . . . 1.3(6) ?
O6 C15 C20 C19 . . . . 178.3(3) ?
C16 C17 C21 O7 . . . . -9.9(5) ?
C18 C17 C21 O7 . . . . 167.5(4) ?
C16 C17 C21 O8 . . . . 169.7(4) ?
C18 C17 C21 O8 . . . . -12.8(6) ?
Ce1 O10 C25 N2 . . . . 114.4(6) ?
O10 C25 N2 C26 . . . . -179.2(5) ?
O10 C25 N2 C27 . . . . -0.4(8) ?
Ce1 O9 C22 N1 . . . . 171.9(5) ?
O9 C22 N1 C24 . . . . -176.9(8) ?
O9 C22 N1 C23 . . . . -9.2(11) ?
O2 C1 O1 Ce1 . . . 2_656 7.1(4) ?
C2 C1 O1 Ce1 . . . 2_656 -168.8(3) ?
O1 C1 O2 Ce1 . . . 2_656 -7.4(4) ?
C2 C1 O2 Ce1 . . . 2_656 168.5(3) ?
C13 C8 O3 C6 . . . . 2.0(6) ?
C9 C8 O3 C6 . . . . -179.2(4) ?
C7 C6 O3 C8 . . . . -121.8(4) ?
C5 C6 O3 C8 . . . . 64.0(5) ?
O5 C14 O4 Ce1 . . . . 43.1(6) ?
C10 C14 O4 Ce1 . . . . -136.8(3) ?
O4 C14 O5 Ce1 . . . 2 -23.5(7) ?
C10 C14 O5 Ce1 . . . 2 156.4(3) ?
C16 C15 O6 C12 . . . . -22.6(5) ?
C20 C15 O6 C12 . . . . 160.6(3) ?
C13 C12 O6 C15 . . . . 99.0(4) ?
C11 C12 O6 C15 . . . . -85.9(4) ?
O8 C21 O7 Ce1 . . . 1_655 20.5(5) ?
C17 C21 O7 Ce1 . . . 1_655 -159.8(3) ?

_cod_database_fobs_code 2022189
