#------------------------------------------------------------------------------
#$Date: 2020-07-22 08:03:52 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022191.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_2022191
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          '[Nd (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 N2 Nd O10'
_chemical_formula_sum            'C27 H25 N2 Nd O10'
_chemical_formula_weight         681.73
_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)neodymium(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                102.564(3)
_cell_angle_beta                 101.643(3)
_cell_angle_gamma                100.661(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8669(14)
_cell_length_b                   11.1173(14)
_cell_length_c                   12.4442(15)
_cell_measurement_reflns_used    7465
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.04
_cell_measurement_theta_min      2.92
_cell_volume                     1395.4(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  0.0811
_diffrn_reflns_av_unetI/netI     0.0910
_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       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22113
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         2.918
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.623
_exptl_crystal_description       block
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         0.781
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5182
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0465
_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)+(0.0251P)²+1.4693P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0798
_reflns_number_gt                3887
_reflns_number_total             5182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP3-Nd
_cod_database_code               2022191
_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   0.597
_shelx_estimated_absorpt_t_max   0.724
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
Nd Nd1 0.45655(3) 0.44315(3) 1.14815(3) 0.02371(10) Uani d 1 . .
C C1 0.2953(5) 0.3216(5) 0.8651(5) 0.0290(13) Uani d 1 . .
C C2 0.1619(5) 0.2547(4) 0.7884(4) 0.0225(12) Uani d 1 . .
C C3 0.0744(5) 0.1769(5) 0.8263(4) 0.0274(13) Uani d 1 . .
H H3 0.096571 0.165589 0.898977 0.033 Uiso calc 1 . .
C C4 -0.0457(5) 0.1168(5) 0.7545(4) 0.0246(12) Uani d 1 . .
C C5 -0.0818(5) 0.1354(5) 0.6482(4) 0.0307(13) Uani d 1 . .
H H5 -0.164655 0.096961 0.602118 0.037 Uiso calc 1 . .
C C6 0.0054(5) 0.2111(5) 0.6108(4) 0.0302(13) Uani d 1 . .
C C7 0.1273(5) 0.2707(5) 0.6799(4) 0.0265(13) Uani d 1 . .
H H7 0.186202 0.321536 0.653752 0.032 Uiso calc 1 . .
C C8 -0.1419(5) 0.1801(6) 0.4298(5) 0.0367(15) Uani d 1 . .
C C9 -0.1831(6) 0.0509(6) 0.3856(5) 0.0412(15) Uani d 1 . .
H H9 -0.131487 -0.002061 0.407303 0.049 Uiso calc 1 . .
C C10 -0.3020(6) 0.0008(6) 0.3085(5) 0.0430(16) Uani d 1 . .
H H10 -0.331994 -0.086695 0.279418 0.052 Uiso calc 1 . .
C C11 -0.3769(5) 0.0806(5) 0.2743(4) 0.0365(15) Uani d 1 . .
H H11 -0.457905 0.046541 0.223621 0.044 Uiso calc 1 . .
C C12 -0.3313(5) 0.2110(5) 0.3153(4) 0.0309(13) Uani d 1 . .
C C13 -0.4052(5) 0.2988(6) 0.2711(4) 0.0332(14) Uani d 1 . .
C C14 -0.2135(5) 0.2618(5) 0.3958(4) 0.0334(14) Uani d 1 . .
H H14 -0.183457 0.349149 0.426138 0.040 Uiso calc 1 . .
C C15 -0.2017(4) 0.0701(5) 0.8601(4) 0.0235(12) Uani d 1 . .
C C16 -0.2357(5) 0.1843(5) 0.8705(4) 0.0263(12) Uani d 1 . .
H H16 -0.207291 0.239301 0.829190 0.032 Uiso calc 1 . .
C C17 -0.3130(5) 0.2172(5) 0.9434(4) 0.0244(12) Uani d 1 . .
C C18 -0.3532(5) 0.1342(5) 1.0048(4) 0.0331(14) Uani d 1 . .
H H18 -0.403467 0.156021 1.054759 0.040 Uiso calc 1 . .
C C19 -0.3192(5) 0.0191(5) 0.9921(4) 0.0341(14) Uani d 1 . .
H H19 -0.347280 -0.036284 1.033254 0.041 Uiso calc 1 . .
C C20 -0.2438(5) -0.0143(5) 0.9191(4) 0.0295(13) Uani d 1 . .
H H20 -0.221851 -0.092189 0.909691 0.035 Uiso calc 1 . .
C C21 -0.3549(5) 0.3403(5) 0.9522(5) 0.0322(14) Uani d 1 . .
C C22 0.1576(7) 0.4130(7) 1.1920(6) 0.068(2) Uani d 1 . .
H H22 0.178516 0.498092 1.192262 0.082 Uiso calc 1 . .
C C23 -0.0004(8) 0.2332(7) 1.1843(8) 0.102(3) Uani d 1 . .
H H23A 0.012073 0.188064 1.113746 0.153 Uiso calc 1 . .
H H23B -0.090513 0.212595 1.182989 0.153 Uiso calc 1 . .
H H23C 0.048612 0.209279 1.246078 0.153 Uiso calc 1 . .
C C24 -0.0527(8) 0.4442(8) 1.2059(9) 0.129(4) Uani d 1 . .
H H24A -0.119691 0.401572 1.233836 0.193 Uiso calc 1 . .
H H24B -0.089203 0.451926 1.131477 0.193 Uiso calc 1 . .
H H24C -0.013721 0.527153 1.256493 0.193 Uiso calc 1 . .
C C25 0.5416(8) 0.6213(8) 1.4238(7) 0.083(3) Uani d 1 . .
H H25 0.601798 0.577946 1.449926 0.100 Uiso calc 1 . .
C C26 0.6654(9) 0.8023(10) 1.5771(7) 0.166(6) Uani d 1 . .
H H26A 0.631095 0.842599 1.636864 0.249 Uiso calc 1 . .
H H26B 0.722399 0.865653 1.556840 0.249 Uiso calc 1 . .
H H26C 0.712459 0.744521 1.602761 0.249 Uiso calc 1 . .
C C27 0.4736(12) 0.8091(10) 1.4384(10) 0.154(4) Uani d 1 . .
H H27A 0.431330 0.769702 1.359524 0.232 Uiso calc 1 . .
H H27B 0.521918 0.893513 1.446639 0.232 Uiso calc 1 . .
H H27C 0.409794 0.812749 1.481529 0.232 Uiso calc 1 . .
N N1 0.5619(7) 0.7344(7) 1.4803(5) 0.079(2) Uani d 1 . .
N N2 0.0442(5) 0.3720(5) 1.1998(5) 0.0600(16) Uani d 1 . .
O O1 0.3108(3) 0.3236(4) 0.9675(3) 0.0427(10) Uani d 1 . .
O O2 0.3774(3) 0.3683(3) 0.8188(3) 0.0359(9) Uani d 1 . .
O O3 -0.0204(3) 0.2366(4) 0.5056(3) 0.0480(11) Uani d 1 . .
O O4 -0.3513(4) 0.4132(4) 0.2902(3) 0.0470(11) Uani d 1 . .
O O5 -0.5196(3) 0.2516(3) 0.2106(3) 0.0386(10) Uani d 1 . .
O O6 -0.1301(3) 0.0278(3) 0.7852(3) 0.0315(9) Uani d 1 . .
O O7 -0.3306(4) 0.4014(3) 0.8821(3) 0.0443(10) Uani d 1 . .
O O8 -0.4097(4) 0.3757(4) 1.0284(3) 0.0472(11) Uani d 1 . .
O O9 0.2438(4) 0.3580(4) 1.1843(3) 0.0427(10) Uani d 1 . .
O O10 0.4566(4) 0.5595(4) 1.3411(3) 0.0559(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'
Nd Nd -0.1943 3.0179 '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 Nd1 O2 1_655 2_667 76.91(13) ?
O8 Nd1 O1 1_655 . 74.18(13) ?
O2 Nd1 O1 2_667 . 126.26(12) ?
O8 Nd1 O7 1_655 2_567 123.16(14) ?
O2 Nd1 O7 2_667 2_567 77.99(13) ?
O1 Nd1 O7 . 2_567 81.38(13) ?
O8 Nd1 O5 1_655 1_656 83.05(13) ?
O2 Nd1 O5 2_667 1_656 126.82(12) ?
O1 Nd1 O5 . 1_656 93.27(13) ?
O7 Nd1 O5 2_567 1_656 149.71(13) ?
O8 Nd1 O10 1_655 . 144.48(14) ?
O2 Nd1 O10 2_667 . 78.46(13) ?
O1 Nd1 O10 . . 141.33(14) ?
O7 Nd1 O10 2_567 . 75.32(14) ?
O5 Nd1 O10 1_656 . 91.72(14) ?
O8 Nd1 O9 1_655 . 138.31(13) ?
O2 Nd1 O9 2_667 . 144.14(13) ?
O1 Nd1 O9 . . 72.37(13) ?
O7 Nd1 O9 2_567 . 75.17(13) ?
O5 Nd1 O9 1_656 . 74.81(12) ?
O10 Nd1 O9 . . 72.07(13) ?
O8 Nd1 O4 1_655 1_656 77.58(13) ?
O2 Nd1 O4 2_667 1_656 75.85(12) ?
O1 Nd1 O4 . 1_656 137.35(13) ?
O7 Nd1 O4 2_567 1_656 141.25(13) ?
O5 Nd1 O4 1_656 1_656 51.75(11) ?
O10 Nd1 O4 . 1_656 71.82(14) ?
O9 Nd1 O4 . 1_656 112.51(13) ?
O8 Nd1 C13 1_655 1_656 77.48(15) ?
O2 Nd1 C13 2_667 1_656 100.95(15) ?
O1 Nd1 C13 . 1_656 115.36(15) ?
O7 Nd1 C13 2_567 1_656 157.62(15) ?
O5 Nd1 C13 1_656 1_656 26.05(13) ?
O10 Nd1 C13 . 1_656 82.54(15) ?
O9 Nd1 C13 . 1_656 95.12(15) ?
O4 Nd1 C13 1_656 1_656 25.80(12) ?
O1 C1 O2 . . 127.3(5) ?
O1 C1 C2 . . 116.1(5) ?
O2 C1 C2 . . 116.6(5) ?
C7 C2 C3 . . 119.9(5) ?
C7 C2 C1 . . 119.9(5) ?
C3 C2 C1 . . 120.2(5) ?
C4 C3 C2 . . 118.9(5) ?
C4 C3 H3 . . 120.5 ?
C2 C3 H3 . . 120.5 ?
C5 C4 C3 . . 121.4(5) ?
C5 C4 O6 . . 118.2(4) ?
C3 C4 O6 . . 120.1(5) ?
C6 C5 C4 . . 119.4(5) ?
C6 C5 H5 . . 120.3 ?
C4 C5 H5 . . 120.3 ?
C5 C6 C7 . . 120.5(5) ?
C5 C6 O3 . . 124.3(5) ?
C7 C6 O3 . . 115.1(5) ?
C6 C7 C2 . . 119.8(5) ?
C6 C7 H7 . . 120.1 ?
C2 C7 H7 . . 120.1 ?
C9 C8 C14 . . 121.9(5) ?
C9 C8 O3 . . 121.6(5) ?
C14 C8 O3 . . 116.3(5) ?
C8 C9 C10 . . 119.1(5) ?
C8 C9 H9 . . 120.4 ?
C10 C9 H9 . . 120.4 ?
C9 C10 C11 . . 120.1(5) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.1(5) ?
C12 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
C11 C12 C14 . . 119.9(5) ?
C11 C12 C13 . . 120.8(5) ?
C14 C12 C13 . . 119.2(5) ?
O4 C13 O5 . . 122.3(5) ?
O4 C13 C12 . . 119.8(5) ?
O5 C13 C12 . . 117.8(5) ?
O4 C13 Nd1 . 1_454 63.9(3) ?
O5 C13 Nd1 . 1_454 58.8(3) ?
C12 C13 Nd1 . 1_454 169.9(4) ?
C8 C14 C12 . . 118.6(5) ?
C8 C14 H14 . . 120.7 ?
C12 C14 H14 . . 120.7 ?
C16 C15 C20 . . 121.6(5) ?
C16 C15 O6 . . 123.0(5) ?
C20 C15 O6 . . 115.3(4) ?
C15 C16 C17 . . 119.5(5) ?
C15 C16 H16 . . 120.2 ?
C17 C16 H16 . . 120.2 ?
C18 C17 C16 . . 119.2(5) ?
C18 C17 C21 . . 120.9(5) ?
C16 C17 C21 . . 119.9(5) ?
C19 C18 C17 . . 120.4(5) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 120.5(5) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C15 . . 118.7(5) ?
C19 C20 H20 . . 120.6 ?
C15 C20 H20 . . 120.6 ?
O8 C21 O7 . . 124.3(5) ?
O8 C21 C17 . . 118.7(5) ?
O7 C21 C17 . . 117.1(5) ?
O9 C22 N2 . . 129.8(7) ?
O9 C22 H22 . . 115.1 ?
N2 C22 H22 . . 115.1 ?
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 . . 130.5(9) ?
O10 C25 H25 . . 114.7 ?
N1 C25 H25 . . 114.7 ?
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 . . 127.7(9) ?
C25 N1 C27 . . 116.7(8) ?
C26 N1 C27 . . 115.4(8) ?
C22 N2 C24 . . 125.8(7) ?
C22 N2 C23 . . 117.4(6) ?
C24 N2 C23 . . 116.2(6) ?
C1 O1 Nd1 . . 138.5(3) ?
C1 O2 Nd1 . 2_667 139.9(3) ?
C6 O3 C8 . . 119.1(4) ?
C13 O4 Nd1 . 1_454 90.3(3) ?
C13 O5 Nd1 . 1_454 95.2(3) ?
C15 O6 C4 . . 118.9(4) ?
C21 O7 Nd1 . 2_567 117.0(3) ?
C21 O8 Nd1 . 1_455 170.3(4) ?
C22 O9 Nd1 . . 126.6(4) ?
C25 O10 Nd1 . . 133.3(5) ?
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
Nd1 O8 1_655 2.385(4) ?
Nd1 O2 2_667 2.397(3) ?
Nd1 O1 . 2.411(4) ?
Nd1 O7 2_567 2.440(4) ?
Nd1 O5 1_656 2.460(3) ?
Nd1 O10 . 2.467(4) ?
Nd1 O9 . 2.498(4) ?
Nd1 O4 1_656 2.573(3) ?
Nd1 C13 1_656 2.864(5) ?
C1 O1 . 1.246(6) ?
C1 O2 . 1.251(6) ?
C1 C2 . 1.517(7) ?
C2 C7 . 1.386(6) ?
C2 C3 . 1.388(7) ?
C3 C4 . 1.377(7) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.372(7) ?
C4 O6 . 1.391(6) ?
C5 C6 . 1.370(7) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.379(7) ?
C6 O3 . 1.384(6) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.373(8) ?
C8 C14 . 1.381(7) ?
C8 O3 . 1.400(6) ?
C9 C10 . 1.379(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.387(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.385(7) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.389(7) ?
C12 C13 . 1.499(7) ?
C13 O4 . 1.247(6) ?
C13 O5 . 1.263(6) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.373(7) ?
C15 C20 . 1.380(7) ?
C15 O6 . 1.391(6) ?
C16 C17 . 1.392(7) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.384(7) ?
C17 C21 . 1.510(7) ?
C18 C19 . 1.382(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.378(7) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 O8 . 1.249(6) ?
C21 O7 . 1.255(6) ?
C22 O9 . 1.218(7) ?
C22 N2 . 1.263(7) ?
C22 H22 . 0.9300 ?
C23 N2 . 1.487(8) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 N2 . 1.441(8) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 O10 . 1.208(8) ?
C25 N1 . 1.254(9) ?
C25 H25 . 0.9300 ?
C26 N1 . 1.425(7) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 N1 . 1.471(11) ?
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 . . . . 166.2(5) ?
O2 C1 C2 C7 . . . . -13.8(7) ?
O1 C1 C2 C3 . . . . -14.1(7) ?
O2 C1 C2 C3 . . . . 165.8(5) ?
C7 C2 C3 C4 . . . . 0.1(7) ?
C1 C2 C3 C4 . . . . -179.6(4) ?
C2 C3 C4 C5 . . . . -2.1(7) ?
C2 C3 C4 O6 . . . . 173.0(4) ?
C3 C4 C5 C6 . . . . 2.8(8) ?
O6 C4 C5 C6 . . . . -172.4(4) ?
C4 C5 C6 C7 . . . . -1.5(8) ?
C4 C5 C6 O3 . . . . -179.9(5) ?
C5 C6 C7 C2 . . . . -0.4(8) ?
O3 C6 C7 C2 . . . . 178.1(4) ?
C3 C2 C7 C6 . . . . 1.2(7) ?
C1 C2 C7 C6 . . . . -179.2(5) ?
C14 C8 C9 C10 . . . . -2.8(9) ?
O3 C8 C9 C10 . . . . -178.0(5) ?
C8 C9 C10 C11 . . . . 1.7(9) ?
C9 C10 C11 C12 . . . . 1.5(9) ?
C10 C11 C12 C14 . . . . -3.6(8) ?
C10 C11 C12 C13 . . . . 174.2(5) ?
C11 C12 C13 O4 . . . . -164.9(5) ?
C14 C12 C13 O4 . . . . 13.0(8) ?
C11 C12 C13 O5 . . . . 12.0(8) ?
C14 C12 C13 O5 . . . . -170.2(5) ?
C11 C12 C13 Nd1 . . . 1_454 -56(2) ?
C14 C12 C13 Nd1 . . . 1_454 122(2) ?
C9 C8 C14 C12 . . . . 0.7(8) ?
O3 C8 C14 C12 . . . . 176.1(5) ?
C11 C12 C14 C8 . . . . 2.5(8) ?
C13 C12 C14 C8 . . . . -175.4(5) ?
C20 C15 C16 C17 . . . . 0.9(7) ?
O6 C15 C16 C17 . . . . 176.8(4) ?
C15 C16 C17 C18 . . . . 0.5(7) ?
C15 C16 C17 C21 . . . . -177.8(4) ?
C16 C17 C18 C19 . . . . -1.2(7) ?
C21 C17 C18 C19 . . . . 177.0(5) ?
C17 C18 C19 C20 . . . . 0.5(8) ?
C18 C19 C20 C15 . . . . 0.9(8) ?
C16 C15 C20 C19 . . . . -1.6(7) ?
O6 C15 C20 C19 . . . . -177.8(4) ?
C18 C17 C21 O8 . . . . 10.9(7) ?
C16 C17 C21 O8 . . . . -170.8(5) ?
C18 C17 C21 O7 . . . . -169.8(5) ?
C16 C17 C21 O7 . . . . 8.4(7) ?
O10 C25 N1 C26 . . . . -179.3(7) ?
O10 C25 N1 C27 . . . . -3.5(13) ?
O9 C22 N2 C24 . . . . -178.5(8) ?
O9 C22 N2 C23 . . . . -8.0(12) ?
O2 C1 O1 Nd1 . . . . 19.8(9) ?
C2 C1 O1 Nd1 . . . . -160.3(3) ?
O1 C1 O2 Nd1 . . . 2_667 -42.6(9) ?
C2 C1 O2 Nd1 . . . 2_667 137.5(4) ?
C5 C6 O3 C8 . . . . -1.5(8) ?
C7 C6 O3 C8 . . . . 180.0(5) ?
C9 C8 O3 C6 . . . . -64.0(7) ?
C14 C8 O3 C6 . . . . 120.6(5) ?
O5 C13 O4 Nd1 . . . 1_454 -7.3(6) ?
C12 C13 O4 Nd1 . . . 1_454 169.4(4) ?
O4 C13 O5 Nd1 . . . 1_454 7.7(6) ?
C12 C13 O5 Nd1 . . . 1_454 -169.1(4) ?
C16 C15 O6 C4 . . . . 27.1(6) ?
C20 C15 O6 C4 . . . . -156.7(4) ?
C5 C4 O6 C15 . . . . -104.6(5) ?
C3 C4 O6 C15 . . . . 80.2(6) ?
O8 C21 O7 Nd1 . . . 2_567 -20.8(7) ?
C17 C21 O7 Nd1 . . . 2_567 160.0(3) ?
N2 C22 O9 Nd1 . . . . 172.8(6) ?
N1 C25 O10 Nd1 . . . . 122.5(8) ?

_cod_database_fobs_code 2022191
