#------------------------------------------------------------------------------
#$Date: 2020-07-22 08:03:52 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022190.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_2022190
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          '[Pr (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 N2 O10 Pr'
_chemical_formula_sum            'C27 H25 N2 O10 Pr'
_chemical_formula_weight         678.40
_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)praseodymium(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                102.985(3)
_cell_angle_beta                 101.259(3)
_cell_angle_gamma                100.483(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9076(14)
_cell_length_b                   11.1726(13)
_cell_length_c                   12.3717(16)
_cell_measurement_reflns_used    7409
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.93
_cell_volume                     1400.1(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0950
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_limit_h_max       13
_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            26551
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.401
_exptl_absorpt_coefficient_mu    1.799
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.636
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.562
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5194
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0483
_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)+(0.0345P)²+0.0377P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0836
_reflns_number_gt                3777
_reflns_number_total             5194
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP2-Pr
_cod_database_code               2022190
_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   0.614
_shelx_estimated_absorpt_t_max   0.774
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
Pr Pr1 0.45621(3) 0.44394(3) 1.14945(3) 0.02472(11) Uani d 1 . .
C C1 0.2953(5) 0.3206(4) 0.8627(5) 0.0301(13) Uani d 1 . .
C C2 0.1627(4) 0.2542(4) 0.7870(4) 0.0244(12) Uani d 1 . .
C C3 0.0768(5) 0.1770(4) 0.8256(4) 0.0277(13) Uani d 1 . .
H H3 0.099909 0.165841 0.898477 0.033 Uiso calc 1 . .
C C4 -0.0430(5) 0.1170(4) 0.7552(4) 0.0250(12) Uani d 1 . .
C C5 -0.0800(5) 0.1354(5) 0.6488(5) 0.0309(13) Uani d 1 . .
H H5 -0.162491 0.096820 0.603217 0.037 Uiso calc 1 . .
C C6 0.0060(5) 0.2117(5) 0.6098(4) 0.0306(13) Uani d 1 . .
C C7 0.1285(5) 0.2699(4) 0.6785(5) 0.0292(13) Uani d 1 . .
H H7 0.187299 0.319427 0.651601 0.035 Uiso calc 1 . .
C C8 -0.1428(5) 0.1811(6) 0.4291(5) 0.0385(15) Uani d 1 . .
C C9 -0.1839(6) 0.0513(5) 0.3831(5) 0.0435(15) Uani d 1 . .
H H9 -0.132455 -0.001885 0.403556 0.052 Uiso calc 1 . .
C C10 -0.3018(6) 0.0027(5) 0.3070(5) 0.0453(16) Uani d 1 . .
H H10 -0.331774 -0.084319 0.277178 0.054 Uiso calc 1 . .
C C11 -0.3767(5) 0.0825(5) 0.2742(4) 0.0364(14) Uani d 1 . .
H H11 -0.457363 0.048669 0.223708 0.044 Uiso calc 1 . .
C C12 -0.3318(5) 0.2119(5) 0.3164(4) 0.0309(13) Uani d 1 . .
C C13 -0.4050(5) 0.2992(5) 0.2725(4) 0.0335(14) Uani d 1 . .
C C14 -0.2148(5) 0.2615(5) 0.3956(5) 0.0360(14) Uani d 1 . .
H H14 -0.184979 0.348466 0.426083 0.043 Uiso calc 1 . .
C C15 -0.1991(4) 0.0710(4) 0.8600(4) 0.0230(12) Uani d 1 . .
C C16 -0.2329(5) 0.1849(4) 0.8704(4) 0.0271(12) Uani d 1 . .
H H16 -0.202832 0.239808 0.829864 0.032 Uiso calc 1 . .
C C17 -0.3121(5) 0.2177(5) 0.9416(4) 0.0278(13) Uani d 1 . .
C C18 -0.3550(5) 0.1355(5) 1.0031(5) 0.0382(14) Uani d 1 . .
H H18 -0.406146 0.157900 1.052589 0.046 Uiso calc 1 . .
C C19 -0.3214(5) 0.0209(5) 0.9904(5) 0.0393(15) Uani d 1 . .
H H19 -0.351422 -0.034634 1.030500 0.047 Uiso calc 1 . .
C C20 -0.2435(5) -0.0120(5) 0.9186(4) 0.0309(13) Uani d 1 . .
H H20 -0.221164 -0.089466 0.909945 0.037 Uiso calc 1 . .
C C21 -0.3524(5) 0.3416(5) 0.9508(5) 0.0348(14) Uani d 1 . .
C C22 0.1574(7) 0.4115(7) 1.1947(7) 0.072(2) Uani d 1 . .
H H22 0.179262 0.496769 1.197381 0.087 Uiso calc 1 . .
C C23 -0.0010(7) 0.2338(7) 1.1828(8) 0.103(3) Uani d 1 . .
H H23A -0.007900 0.191044 1.104523 0.154 Uiso calc 1 . .
H H23B -0.083636 0.215788 1.199560 0.154 Uiso calc 1 . .
H H23C 0.059509 0.205224 1.232350 0.154 Uiso calc 1 . .
C C24 -0.0526(7) 0.4431(8) 1.2056(10) 0.144(4) Uani d 1 . .
H H24A -0.042380 0.490512 1.283146 0.216 Uiso calc 1 . .
H H24B -0.136089 0.386062 1.178275 0.216 Uiso calc 1 . .
H H24C -0.044459 0.500121 1.158347 0.216 Uiso calc 1 . .
C C25 0.5404(7) 0.6220(7) 1.4279(6) 0.074(2) Uani d 1 . .
H H25 0.599119 0.579055 1.456384 0.088 Uiso calc 1 . .
C C26 0.6630(9) 0.8088(9) 1.5760(7) 0.161(5) Uani d 1 . .
H H26A 0.628455 0.850131 1.635840 0.242 Uiso calc 1 . .
H H26B 0.718034 0.871161 1.553588 0.242 Uiso calc 1 . .
H H26C 0.711648 0.753432 1.603188 0.242 Uiso calc 1 . .
C C27 0.4699(11) 0.8100(9) 1.4343(9) 0.148(4) Uani d 1 . .
H H27A 0.434317 0.771215 1.353973 0.222 Uiso calc 1 . .
H H27B 0.514937 0.895840 1.445891 0.222 Uiso calc 1 . .
H H27C 0.401797 0.808736 1.473193 0.222 Uiso calc 1 . .
N N1 0.5616(7) 0.7382(6) 1.4813(5) 0.0776(19) Uani d 1 . .
N N2 0.0440(5) 0.3730(5) 1.2011(5) 0.0651(16) Uani d 1 . .
O O1 0.3132(3) 0.3230(3) 0.9661(3) 0.0432(10) Uani d 1 . .
O O2 0.3773(3) 0.3666(3) 0.8157(3) 0.0363(9) Uani d 1 . .
O O3 -0.0208(3) 0.2363(4) 0.5040(3) 0.0499(11) Uani d 1 . .
O O4 -0.3518(4) 0.4135(3) 0.2923(3) 0.0502(11) Uani d 1 . .
O O5 -0.5188(3) 0.2525(3) 0.2118(3) 0.0408(10) Uani d 1 . .
O O6 -0.1252(3) 0.0288(3) 0.7871(3) 0.0325(9) Uani d 1 . .
O O7 -0.3286(4) 0.4005(3) 0.8793(3) 0.0454(11) Uani d 1 . .
O O8 -0.4082(3) 0.3787(3) 1.0275(3) 0.0479(11) Uani d 1 . .
O O9 0.2428(3) 0.3580(3) 1.1857(3) 0.0453(10) Uani d 1 . .
O O10 0.4556(4) 0.5593(4) 1.3460(3) 0.0571(12) 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'
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'
Pr Pr -0.2180 2.8214 '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 Pr1 O2 1_655 2_667 76.43(12) ?
O8 Pr1 O1 1_655 . 73.82(13) ?
O2 Pr1 O1 2_667 . 126.40(12) ?
O8 Pr1 O7 1_655 2_567 123.04(13) ?
O2 Pr1 O7 2_667 2_567 78.34(12) ?
O1 Pr1 O7 . 2_567 81.97(13) ?
O8 Pr1 O5 1_655 1_656 83.53(13) ?
O2 Pr1 O5 2_667 1_656 126.45(12) ?
O1 Pr1 O5 . 1_656 93.10(12) ?
O7 Pr1 O5 2_567 1_656 149.51(13) ?
O8 Pr1 O10 1_655 . 144.12(14) ?
O2 Pr1 O10 2_667 . 78.49(13) ?
O1 Pr1 O10 . . 142.03(14) ?
O7 Pr1 O10 2_567 . 75.52(14) ?
O5 Pr1 O10 1_656 . 91.23(13) ?
O8 Pr1 O9 1_655 . 138.70(13) ?
O2 Pr1 O9 2_667 . 144.20(12) ?
O1 Pr1 O9 . . 72.65(13) ?
O7 Pr1 O9 2_567 . 74.87(12) ?
O5 Pr1 O9 1_656 . 74.95(12) ?
O10 Pr1 O9 . . 72.17(13) ?
O8 Pr1 O4 1_655 1_656 77.65(13) ?
O2 Pr1 O4 2_667 1_656 75.74(12) ?
O1 Pr1 O4 . 1_656 136.68(12) ?
O7 Pr1 O4 2_567 1_656 141.33(13) ?
O5 Pr1 O4 1_656 1_656 51.46(11) ?
O10 Pr1 O4 . 1_656 71.57(13) ?
O9 Pr1 O4 . 1_656 112.55(13) ?
O8 Pr1 C13 1_655 1_656 77.79(14) ?
O2 Pr1 C13 2_667 1_656 100.73(14) ?
O1 Pr1 C13 . 1_656 114.90(14) ?
O7 Pr1 C13 2_567 1_656 157.43(14) ?
O5 Pr1 C13 1_656 1_656 25.89(12) ?
O10 Pr1 C13 . 1_656 82.17(14) ?
O9 Pr1 C13 . 1_656 95.20(14) ?
O4 Pr1 C13 1_656 1_656 25.68(12) ?
O1 C1 O2 . . 126.2(5) ?
O1 C1 C2 . . 116.8(5) ?
O2 C1 C2 . . 117.0(5) ?
C7 C2 C3 . . 120.2(5) ?
C7 C2 C1 . . 119.5(5) ?
C3 C2 C1 . . 120.3(5) ?
C4 C3 C2 . . 119.3(5) ?
C4 C3 H3 . . 120.3 ?
C2 C3 H3 . . 120.3 ?
C5 C4 C3 . . 121.1(5) ?
C5 C4 O6 . . 118.5(5) ?
C3 C4 O6 . . 120.2(5) ?
C4 C5 C6 . . 119.6(5) ?
C4 C5 H5 . . 120.2 ?
C6 C5 H5 . . 120.2 ?
C5 C6 O3 . . 124.5(5) ?
C5 C6 C7 . . 120.0(5) ?
O3 C6 C7 . . 115.5(5) ?
C2 C7 C6 . . 119.7(5) ?
C2 C7 H7 . . 120.1 ?
C6 C7 H7 . . 120.1 ?
C14 C8 C9 . . 121.4(5) ?
C14 C8 O3 . . 117.2(5) ?
C9 C8 O3 . . 121.1(5) ?
C10 C9 C8 . . 118.7(5) ?
C10 C9 H9 . . 120.6 ?
C8 C9 H9 . . 120.6 ?
C9 C10 C11 . . 120.5(5) ?
C9 C10 H10 . . 119.8 ?
C11 C10 H10 . . 119.8 ?
C12 C11 C10 . . 120.1(5) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C14 . . 119.7(5) ?
C11 C12 C13 . . 120.7(5) ?
C14 C12 C13 . . 119.5(5) ?
O4 C13 O5 . . 121.9(5) ?
O4 C13 C12 . . 120.0(5) ?
O5 C13 C12 . . 118.0(5) ?
O4 C13 Pr1 . 1_454 63.8(3) ?
O5 C13 Pr1 . 1_454 58.5(3) ?
C12 C13 Pr1 . 1_454 170.1(4) ?
C8 C14 C12 . . 119.4(5) ?
C8 C14 H14 . . 120.3 ?
C12 C14 H14 . . 120.3 ?
C16 C15 C20 . . 121.0(5) ?
C16 C15 O6 . . 123.3(4) ?
C20 C15 O6 . . 115.6(4) ?
C15 C16 C17 . . 119.7(5) ?
C15 C16 H16 . . 120.1 ?
C17 C16 H16 . . 120.1 ?
C16 C17 C18 . . 119.6(5) ?
C16 C17 C21 . . 119.8(5) ?
C18 C17 C21 . . 120.6(5) ?
C19 C18 C17 . . 119.9(5) ?
C19 C18 H18 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C18 C19 C20 . . 120.4(5) ?
C18 C19 H19 . . 119.8 ?
C20 C19 H19 . . 119.8 ?
C15 C20 C19 . . 119.4(5) ?
C15 C20 H20 . . 120.3 ?
C19 C20 H20 . . 120.3 ?
O7 C21 O8 . . 124.0(5) ?
O7 C21 C17 . . 117.0(5) ?
O8 C21 C17 . . 119.0(5) ?
O9 C22 N2 . . 131.7(7) ?
O9 C22 H22 . . 114.2 ?
N2 C22 H22 . . 114.2 ?
N2 C23 H23A . . 109.5 ?
N2 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
N2 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
N2 C24 H24A . . 109.5 ?
N2 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
N2 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
O10 C25 N1 . . 129.7(8) ?
O10 C25 H25 . . 115.1 ?
N1 C25 H25 . . 115.1 ?
N1 C26 H26A . . 109.5 ?
N1 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
N1 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
N1 C27 H27A . . 109.5 ?
N1 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
N1 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
C25 N1 C26 . . 128.1(9) ?
C25 N1 C27 . . 115.9(7) ?
C26 N1 C27 . . 116.0(8) ?
C22 N2 C24 . . 127.3(7) ?
C22 N2 C23 . . 116.2(6) ?
C24 N2 C23 . . 115.7(6) ?
C1 O1 Pr1 . . 139.7(3) ?
C1 O2 Pr1 . 2_667 139.4(3) ?
C6 O3 C8 . . 119.2(4) ?
C13 O4 Pr1 . 1_454 90.5(3) ?
C13 O5 Pr1 . 1_454 95.6(3) ?
C15 O6 C4 . . 118.8(3) ?
C21 O7 Pr1 . 2_567 116.1(3) ?
C21 O8 Pr1 . 1_455 170.9(4) ?
C22 O9 Pr1 . . 127.2(4) ?
C25 O10 Pr1 . . 132.7(4) ?
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
Pr1 O8 1_655 2.401(4) ?
Pr1 O2 2_667 2.419(4) ?
Pr1 O1 . 2.425(4) ?
Pr1 O7 2_567 2.460(3) ?
Pr1 O5 1_656 2.473(3) ?
Pr1 O10 . 2.485(4) ?
Pr1 O9 . 2.516(4) ?
Pr1 O4 1_656 2.589(4) ?
Pr1 C13 1_656 2.885(5) ?
C1 O1 . 1.249(6) ?
C1 O2 . 1.255(6) ?
C1 C2 . 1.513(7) ?
C2 C7 . 1.381(7) ?
C2 C3 . 1.384(6) ?
C3 C4 . 1.375(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(7) ?
C4 O6 . 1.387(6) ?
C5 C6 . 1.382(7) ?
C5 H5 . 0.9300 ?
C6 O3 . 1.384(6) ?
C6 C7 . 1.386(6) ?
C7 H7 . 0.9300 ?
C8 C14 . 1.375(7) ?
C8 C9 . 1.386(7) ?
C8 O3 . 1.404(6) ?
C9 C10 . 1.370(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.387(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.381(7) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.381(7) ?
C12 C13 . 1.495(7) ?
C13 O4 . 1.250(6) ?
C13 O5 . 1.266(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.374(6) ?
C15 C20 . 1.377(6) ?
C15 O6 . 1.384(5) ?
C16 C17 . 1.387(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.391(7) ?
C17 C21 . 1.514(7) ?
C18 C19 . 1.379(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.382(7) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 O7 . 1.254(6) ?
C21 O8 . 1.259(6) ?
C22 O9 . 1.205(7) ?
C22 N2 . 1.258(7) ?
C22 H22 . 0.9300 ?
C23 N2 . 1.493(8) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 N2 . 1.425(8) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 O10 . 1.205(7) ?
C25 N1 . 1.273(8) ?
C25 H25 . 0.9300 ?
C26 N1 . 1.407(9) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 N1 . 1.502(10) ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 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 . . . . 166.8(4) ?
O2 C1 C2 C7 . . . . -14.0(6) ?
O1 C1 C2 C3 . . . . -13.9(7) ?
O2 C1 C2 C3 . . . . 165.3(4) ?
C7 C2 C3 C4 . . . . -0.4(7) ?
C1 C2 C3 C4 . . . . -179.7(4) ?
C2 C3 C4 C5 . . . . -2.0(7) ?
C2 C3 C4 O6 . . . . 173.0(4) ?
C3 C4 C5 C6 . . . . 2.5(7) ?
O6 C4 C5 C6 . . . . -172.5(4) ?
C4 C5 C6 O3 . . . . 179.7(5) ?
C4 C5 C6 C7 . . . . -0.6(7) ?
C3 C2 C7 C6 . . . . 2.3(7) ?
C1 C2 C7 C6 . . . . -178.5(4) ?
C5 C6 C7 C2 . . . . -1.8(7) ?
O3 C6 C7 C2 . . . . 177.9(4) ?
C14 C8 C9 C10 . . . . -3.3(8) ?
O3 C8 C9 C10 . . . . -177.5(5) ?
C8 C9 C10 C11 . . . . 1.9(9) ?
C9 C10 C11 C12 . . . . 1.3(8) ?
C10 C11 C12 C14 . . . . -3.2(8) ?
C10 C11 C12 C13 . . . . 173.5(5) ?
C11 C12 C13 O4 . . . . -164.7(5) ?
C14 C12 C13 O4 . . . . 12.0(8) ?
C11 C12 C13 O5 . . . . 12.4(8) ?
C14 C12 C13 O5 . . . . -170.9(5) ?
C9 C8 C14 C12 . . . . 1.4(8) ?
O3 C8 C14 C12 . . . . 175.8(5) ?
C11 C12 C14 C8 . . . . 1.8(8) ?
C13 C12 C14 C8 . . . . -174.9(5) ?
C20 C15 C16 C17 . . . . 0.5(7) ?
O6 C15 C16 C17 . . . . 177.1(4) ?
C15 C16 C17 C18 . . . . 0.9(7) ?
C15 C16 C17 C21 . . . . -178.4(4) ?
C16 C17 C18 C19 . . . . -1.8(8) ?
C21 C17 C18 C19 . . . . 177.5(5) ?
C17 C18 C19 C20 . . . . 1.2(8) ?
C16 C15 C20 C19 . . . . -1.1(8) ?
O6 C15 C20 C19 . . . . -177.9(4) ?
C18 C19 C20 C15 . . . . 0.2(8) ?
C16 C17 C21 O7 . . . . 11.0(7) ?
C18 C17 C21 O7 . . . . -168.3(5) ?
C16 C17 C21 O8 . . . . -169.7(5) ?
C18 C17 C21 O8 . . . . 11.0(7) ?
O10 C25 N1 C26 . . . . -179.1(7) ?
O10 C25 N1 C27 . . . . -1.7(11) ?
O9 C22 N2 C24 . . . . -176.4(9) ?
O9 C22 N2 C23 . . . . -7.3(13) ?
O2 C1 O1 Pr1 . . . . 22.6(9) ?
C2 C1 O1 Pr1 . . . . -158.4(3) ?
O1 C1 O2 Pr1 . . . 2_667 -43.3(8) ?
C2 C1 O2 Pr1 . . . 2_667 137.6(4) ?
C5 C6 O3 C8 . . . . -0.2(7) ?
C7 C6 O3 C8 . . . . -179.9(5) ?
C14 C8 O3 C6 . . . . 120.4(5) ?
C9 C8 O3 C6 . . . . -65.2(7) ?
O5 C13 O4 Pr1 . . . 1_454 -7.4(5) ?
C12 C13 O4 Pr1 . . . 1_454 169.6(4) ?
O4 C13 O5 Pr1 . . . 1_454 7.7(6) ?
C12 C13 O5 Pr1 . . . 1_454 -169.3(4) ?
C16 C15 O6 C4 . . . . 24.6(7) ?
C20 C15 O6 C4 . . . . -158.7(4) ?
C5 C4 O6 C15 . . . . -101.9(5) ?
C3 C4 O6 C15 . . . . 83.0(5) ?
O8 C21 O7 Pr1 . . . 2_567 -19.8(7) ?
C17 C21 O7 Pr1 . . . 2_567 159.4(3) ?
N2 C22 O9 Pr1 . . . . 171.8(6) ?
N1 C25 O10 Pr1 . . . . 118.2(8) ?

_cod_database_fobs_code 2022190
