#------------------------------------------------------------------------------
#$Date: 2020-07-22 08:03:52 +0300 (Wed, 22 Jul 2020) $
#$Revision: 254468 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/21/2022192.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_2022192
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          '[Sm (C21 H11 O8) (C3 H7 N O)2]'
_chemical_formula_moiety         'C27 H25 N2 O10 Sm'
_chemical_formula_sum            'C27 H25 N2 O10 Sm'
_chemical_formula_weight         687.84
_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)samarium(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                100.735(4)
_cell_angle_beta                 103.054(4)
_cell_angle_gamma                101.521(4)
_cell_formula_units_Z            2
_cell_length_a                   10.7827(11)
_cell_length_b                   10.9479(11)
_cell_length_c                   12.7964(13)
_cell_measurement_reflns_used    9862
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      3.37
_cell_volume                     1398.9(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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0365
_diffrn_reflns_av_unetI/netI     0.0321
_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            19626
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         3.037
_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       block
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_refine_diff_density_max         2.480
_refine_diff_density_min         -1.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5191
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0339
_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)+(0.0154P)²+4.2014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0698
_refine_ls_wR_factor_ref         0.0753
_reflns_number_gt                4574
_reflns_number_total             5191
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            uk3197sup1.cif
_cod_data_source_block           CP4-Sm
_cod_original_cell_volume        1398.9(2)
_cod_database_code               2022192
_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   0.583
_shelx_estimated_absorpt_t_max   0.660
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
Sm Sm1 0.45845(2) 0.44055(2) 1.14456(2) 0.02333(8) Uani d 1 . .
C C1 0.2881(4) 0.3222(4) 0.8730(4) 0.0287(10) Uani d 1 . .
C C2 0.1542(4) 0.2550(4) 0.7951(4) 0.0246(9) Uani d 1 . .
C C3 0.0618(4) 0.1766(4) 0.8297(4) 0.0265(9) Uani d 1 . .
H H3 0.080756 0.165147 0.901298 0.032 Uiso calc 1 . .
C C4 -0.0592(4) 0.1160(4) 0.7551(4) 0.0247(9) Uani d 1 . .
C C5 -0.0912(4) 0.1334(4) 0.6489(4) 0.0301(10) Uani d 1 . .
H H5 -0.174220 0.093878 0.600799 0.036 Uiso calc 1 . .
C C6 0.0024(4) 0.2106(5) 0.6161(4) 0.0310(10) Uani d 1 . .
C C7 0.1260(4) 0.2715(4) 0.6884(4) 0.0282(9) Uani d 1 . .
H H7 0.189008 0.322787 0.665333 0.034 Uiso calc 1 . .
C C8 -0.1385(5) 0.1768(6) 0.4337(4) 0.0396(12) Uani d 1 . .
C C9 -0.1817(5) 0.0455(6) 0.3909(4) 0.0464(13) Uani d 1 . .
H H9 -0.130486 -0.008101 0.415200 0.056 Uiso calc 1 . .
C C10 -0.3012(5) -0.0060(5) 0.3120(4) 0.0435(12) Uani d 1 . .
H H10 -0.331538 -0.094510 0.284193 0.052 Uiso calc 1 . .
C C11 -0.3758(5) 0.0746(5) 0.2744(4) 0.0366(11) Uani d 1 . .
H H11 -0.457080 0.039996 0.222266 0.044 Uiso calc 1 . .
C C12 -0.3292(4) 0.2068(5) 0.3145(4) 0.0311(10) Uani d 1 . .
C C13 -0.4039(5) 0.2956(5) 0.2680(4) 0.0338(11) Uani d 1 . .
C C14 -0.2100(5) 0.2583(5) 0.3958(4) 0.0350(11) Uani d 1 . .
H H14 -0.179232 0.346728 0.424227 0.042 Uiso calc 1 . .
C C15 -0.2112(4) 0.0666(4) 0.8611(3) 0.0234(9) Uani d 1 . .
C C16 -0.2465(4) 0.1817(4) 0.8726(4) 0.0254(9) Uani d 1 . .
H H16 -0.224046 0.238157 0.829902 0.030 Uiso calc 1 . .
C C17 -0.3163(4) 0.2126(4) 0.9489(4) 0.0257(9) Uani d 1 . .
C C18 -0.3493(5) 0.1273(5) 1.0111(4) 0.0350(11) Uani d 1 . .
H H18 -0.395781 0.147310 1.062187 0.042 Uiso calc 1 . .
C C19 -0.3133(5) 0.0122(5) 0.9979(4) 0.0373(11) Uani d 1 . .
H H19 -0.335959 -0.044554 1.040345 0.045 Uiso calc 1 . .
C C20 -0.2444(4) -0.0197(4) 0.9228(4) 0.0319(10) Uani d 1 . .
H H20 -0.220714 -0.097358 0.913733 0.038 Uiso calc 1 . .
C C21 -0.3587(4) 0.3364(4) 0.9597(4) 0.0304(10) Uani d 1 . .
C C22 0.1619(5) 0.4151(6) 1.1896(6) 0.0544(16) Uani d 1 . .
H H22 0.183025 0.501416 1.188735 0.065 Uiso calc 1 . .
C C23 0.0016(7) 0.2314(7) 1.1901(9) 0.098(3) Uani d 1 . .
H H23A -0.051166 0.188985 1.116240 0.148 Uiso calc 1 . .
H H23B -0.049711 0.218235 1.241251 0.148 Uiso calc 1 . .
H H23C 0.076618 0.196551 1.207360 0.148 Uiso calc 1 . .
C C24 -0.038(3) 0.452(3) 1.235(4) 0.077(6) Uani d 0.44(6) A 1
H H24A -0.120072 0.398867 1.235974 0.116 Uiso calc 0.44(6) A 1
H H24B 0.006020 0.505389 1.307944 0.116 Uiso calc 0.44(6) A 1
H H24C -0.055139 0.505748 1.184646 0.116 Uiso calc 0.44(6) A 1
C C24A -0.0605(18) 0.438(2) 1.181(3) 0.073(5) Uani d 0.56(6) A 2
H H24D -0.138322 0.387405 1.192200 0.109 Uiso calc 0.56(6) A 2
H H24E -0.033048 0.519901 1.233466 0.109 Uiso calc 0.56(6) A 2
H H24F -0.079107 0.449633 1.107584 0.109 Uiso calc 0.56(6) A 2
C C25 0.5483(8) 0.6194(8) 1.4086(6) 0.091(3) Uani d 1 . .
H H25 0.613428 0.576227 1.425371 0.109 Uiso calc 1 . .
C C26 0.6742(11) 0.7789(11) 1.5759(8) 0.167(5) Uani d 1 . .
H H26A 0.663347 0.859373 1.612581 0.250 Uiso calc 1 . .
H H26B 0.674321 0.721630 1.624256 0.250 Uiso calc 1 . .
H H26C 0.756067 0.793079 1.556676 0.250 Uiso calc 1 . .
C C27 0.4783(15) 0.8072(12) 1.4500(12) 0.171(5) Uani d 1 . .
H H27A 0.455567 0.800011 1.371733 0.256 Uiso calc 1 . .
H H27B 0.521587 0.894834 1.488297 0.256 Uiso calc 1 . .
H H27C 0.399775 0.780558 1.472129 0.256 Uiso calc 1 . .
N N1 0.0463(4) 0.3698(5) 1.1987(5) 0.0575(13) Uani d 1 . .
N N2 0.5682(7) 0.7234(6) 1.4778(5) 0.087(2) Uani d 1 . .
O O1 0.3034(3) 0.3214(3) 0.9729(3) 0.0402(8) Uani d 1 . .
O O2 0.3743(3) 0.3733(3) 0.8321(3) 0.0366(8) Uani d 1 . .
O O3 -0.0170(3) 0.2332(4) 0.5116(3) 0.0527(10) Uani d 1 . .
O O4 -0.3472(3) 0.4114(3) 0.2845(3) 0.0455(9) Uani d 1 . .
O O5 -0.5210(3) 0.2482(3) 0.2098(3) 0.0417(9) Uani d 1 . .
O O6 -0.1503(3) 0.0250(3) 0.7810(3) 0.0340(8) Uani d 1 . .
O O7 -0.3367(3) 0.4041(3) 0.8934(3) 0.0421(8) Uani d 1 . .
O O8 -0.4133(3) 0.3658(4) 1.0334(3) 0.0463(9) Uani d 1 . .
O O9 0.2468(3) 0.3585(3) 1.1821(3) 0.0410(8) Uani d 1 . .
O O10 0.4648(4) 0.5643(5) 1.3266(3) 0.0640(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'
Sm Sm -0.1638 3.4418 '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 Sm1 O2 1_655 2_667 77.41(13) ?
O8 Sm1 O1 1_655 . 75.19(12) ?
O2 Sm1 O1 2_667 . 125.36(12) ?
O8 Sm1 O7 1_655 2_567 123.31(13) ?
O2 Sm1 O7 2_667 2_567 77.23(12) ?
O1 Sm1 O7 . 2_567 79.85(13) ?
O8 Sm1 O5 1_655 1_656 81.56(13) ?
O2 Sm1 O5 2_667 1_656 127.91(11) ?
O1 Sm1 O5 . 1_656 93.31(12) ?
O7 Sm1 O5 2_567 1_656 150.42(12) ?
O8 Sm1 O10 1_655 . 144.62(14) ?
O2 Sm1 O10 2_667 . 78.51(14) ?
O1 Sm1 O10 . . 140.18(13) ?
O7 Sm1 O10 2_567 . 75.22(14) ?
O5 Sm1 O10 1_656 . 93.37(15) ?
O8 Sm1 O9 1_655 . 137.62(13) ?
O2 Sm1 O9 2_667 . 144.36(12) ?
O1 Sm1 O9 . . 71.88(12) ?
O7 Sm1 O9 2_567 . 75.97(11) ?
O5 Sm1 O9 1_656 . 74.55(11) ?
O10 Sm1 O9 . . 72.26(14) ?
O8 Sm1 O4 1_655 1_656 77.00(13) ?
O2 Sm1 O4 2_667 1_656 76.60(11) ?
O1 Sm1 O4 . 1_656 138.47(12) ?
O7 Sm1 O4 2_567 1_656 141.65(12) ?
O5 Sm1 O4 1_656 1_656 52.31(11) ?
O10 Sm1 O4 . 1_656 72.47(14) ?
O9 Sm1 O4 . 1_656 112.28(12) ?
O8 Sm1 C13 1_655 1_656 76.18(13) ?
O2 Sm1 C13 2_667 1_656 101.85(13) ?
O1 Sm1 C13 . 1_656 115.87(13) ?
O7 Sm1 C13 2_567 1_656 158.88(13) ?
O5 Sm1 C13 1_656 1_656 26.32(12) ?
O10 Sm1 C13 . 1_656 83.89(15) ?
O9 Sm1 C13 . 1_656 94.94(13) ?
O4 Sm1 C13 1_656 1_656 26.11(12) ?
O1 C1 O2 . . 125.8(4) ?
O1 C1 C2 . . 117.0(4) ?
O2 C1 C2 . . 117.1(4) ?
C7 C2 C3 . . 120.8(4) ?
C7 C2 C1 . . 118.9(4) ?
C3 C2 C1 . . 120.3(4) ?
C4 C3 C2 . . 118.3(4) ?
C4 C3 H3 . . 120.9 ?
C2 C3 H3 . . 120.9 ?
C3 C4 C5 . . 122.1(4) ?
C3 C4 O6 . . 120.7(4) ?
C5 C4 O6 . . 116.9(4) ?
C6 C5 C4 . . 118.6(4) ?
C6 C5 H5 . . 120.7 ?
C4 C5 H5 . . 120.7 ?
C5 C6 O3 . . 123.9(4) ?
C5 C6 C7 . . 120.8(4) ?
O3 C6 C7 . . 115.2(4) ?
C2 C7 C6 . . 119.4(4) ?
C2 C7 H7 . . 120.3 ?
C6 C7 H7 . . 120.3 ?
C14 C8 C9 . . 121.1(5) ?
C14 C8 O3 . . 117.0(5) ?
C9 C8 O3 . . 121.7(5) ?
C8 C9 C10 . . 119.8(5) ?
C8 C9 H9 . . 120.1 ?
C10 C9 H9 . . 120.1 ?
C9 C10 C11 . . 119.9(5) ?
C9 C10 H10 . . 120.1 ?
C11 C10 H10 . . 120.1 ?
C10 C11 C12 . . 120.0(5) ?
C10 C11 H11 . . 120.0 ?
C12 C11 H11 . . 120.0 ?
C11 C12 C14 . . 120.0(4) ?
C11 C12 C13 . . 120.6(4) ?
C14 C12 C13 . . 119.4(4) ?
O4 C13 O5 . . 122.4(4) ?
O4 C13 C12 . . 119.5(4) ?
O5 C13 C12 . . 118.0(4) ?
O4 C13 Sm1 . 1_454 63.9(2) ?
O5 C13 Sm1 . 1_454 59.0(2) ?
C12 C13 Sm1 . 1_454 170.1(3) ?
C8 C14 C12 . . 119.2(5) ?
C8 C14 H14 . . 120.4 ?
C12 C14 H14 . . 120.4 ?
C16 C15 C20 . . 121.6(4) ?
C16 C15 O6 . . 122.5(4) ?
C20 C15 O6 . . 115.7(4) ?
C15 C16 C17 . . 119.3(4) ?
C15 C16 H16 . . 120.3 ?
C17 C16 H16 . . 120.3 ?
C18 C17 C16 . . 119.4(4) ?
C18 C17 C21 . . 120.8(4) ?
C16 C17 C21 . . 119.7(4) ?
C17 C18 C19 . . 120.2(4) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C20 C19 C18 . . 120.9(4) ?
C20 C19 H19 . . 119.5 ?
C18 C19 H19 . . 119.5 ?
C19 C20 C15 . . 118.4(4) ?
C19 C20 H20 . . 120.8 ?
C15 C20 H20 . . 120.8 ?
O8 C21 O7 . . 123.8(4) ?
O8 C21 C17 . . 118.5(4) ?
O7 C21 C17 . . 117.7(4) ?
O9 C22 N1 . . 127.8(5) ?
O9 C22 H22 . . 116.1 ?
N1 C22 H22 . . 116.1 ?
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 ?
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 C24A H24D . . 109.5 ?
N1 C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
N1 C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
O10 C25 N2 . . 133.9(10) ?
O10 C25 H25 . . 113.1 ?
N2 C25 H25 . . 113.1 ?
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 N1 C23 . . 119.0(5) ?
C22 N1 C24A . . 123.1(11) ?
C23 N1 C24A . . 115.0(10) ?
C22 N1 C24 . . 123.4(13) ?
C23 N1 C24 . . 116.9(13) ?
C25 N2 C26 . . 128.2(10) ?
C25 N2 C27 . . 116.7(9) ?
C26 N2 C27 . . 114.9(9) ?
C1 O1 Sm1 . . 136.1(3) ?
C1 O2 Sm1 . 2_667 144.3(3) ?
C6 O3 C8 . . 119.2(4) ?
C13 O4 Sm1 . 1_454 89.9(3) ?
C13 O5 Sm1 . 1_454 94.7(3) ?
C15 O6 C4 . . 118.6(3) ?
C21 O7 Sm1 . 2_567 121.6(3) ?
C21 O8 Sm1 . 1_455 167.7(3) ?
C22 O9 Sm1 . . 127.1(3) ?
C25 O10 Sm1 . . 135.3(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
Sm1 O8 1_655 2.348(3) ?
Sm1 O2 2_667 2.358(3) ?
Sm1 O1 . 2.392(3) ?
Sm1 O7 2_567 2.401(3) ?
Sm1 O5 1_656 2.436(3) ?
Sm1 O10 . 2.446(4) ?
Sm1 O9 . 2.466(3) ?
Sm1 O4 1_656 2.546(3) ?
Sm1 C13 1_656 2.834(5) ?
C1 O1 . 1.253(5) ?
C1 O2 . 1.254(5) ?
C1 C2 . 1.508(6) ?
C2 C7 . 1.383(6) ?
C2 C3 . 1.388(6) ?
C3 C4 . 1.382(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.383(6) ?
C4 O6 . 1.395(5) ?
C5 C6 . 1.376(6) ?
C5 H5 . 0.9300 ?
C6 O3 . 1.383(5) ?
C6 C7 . 1.391(6) ?
C7 H7 . 0.9300 ?
C8 C14 . 1.376(7) ?
C8 C9 . 1.381(8) ?
C8 O3 . 1.396(6) ?
C9 C10 . 1.381(7) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.387(7) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.389(7) ?
C11 H11 . 0.9300 ?
C12 C14 . 1.393(6) ?
C12 C13 . 1.503(6) ?
C13 O4 . 1.247(6) ?
C13 O5 . 1.261(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.380(6) ?
C15 C20 . 1.383(6) ?
C15 O6 . 1.392(5) ?
C16 C17 . 1.394(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.381(6) ?
C17 C21 . 1.507(6) ?
C18 C19 . 1.383(7) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.379(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 O8 . 1.246(5) ?
C21 O7 . 1.258(6) ?
C22 O9 . 1.214(6) ?
C22 N1 . 1.286(7) ?
C22 H22 . 0.9300 ?
C23 N1 . 1.471(8) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 N1 . 1.493(9) ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C24A N1 . 1.489(9) ?
C24A H24D . 0.9600 ?
C24A H24E . 0.9600 ?
C24A H24F . 0.9600 ?
C25 O10 . 1.182(8) ?
C25 N2 . 1.252(9) ?
C25 H25 . 0.9300 ?
C26 N2 . 1.429(11) ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 N2 . 1.493(14) ?
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 . . . . 169.2(4) ?
O2 C1 C2 C7 . . . . -11.0(6) ?
O1 C1 C2 C3 . . . . -11.6(6) ?
O2 C1 C2 C3 . . . . 168.1(4) ?
C7 C2 C3 C4 . . . . -0.2(6) ?
C1 C2 C3 C4 . . . . -179.4(4) ?
C2 C3 C4 C5 . . . . -1.5(6) ?
C2 C3 C4 O6 . . . . 172.7(4) ?
C3 C4 C5 C6 . . . . 2.1(7) ?
O6 C4 C5 C6 . . . . -172.3(4) ?
C4 C5 C6 O3 . . . . 178.6(4) ?
C4 C5 C6 C7 . . . . -1.0(7) ?
C3 C2 C7 C6 . . . . 1.3(7) ?
C1 C2 C7 C6 . . . . -179.6(4) ?
C5 C6 C7 C2 . . . . -0.7(7) ?
O3 C6 C7 C2 . . . . 179.7(4) ?
C14 C8 C9 C10 . . . . -2.7(8) ?
O3 C8 C9 C10 . . . . -178.4(5) ?
C8 C9 C10 C11 . . . . 1.4(8) ?
C9 C10 C11 C12 . . . . 1.2(8) ?
C10 C11 C12 C14 . . . . -2.7(7) ?
C10 C11 C12 C13 . . . . 175.2(5) ?
C11 C12 C13 O4 . . . . -162.7(5) ?
C14 C12 C13 O4 . . . . 15.2(7) ?
C11 C12 C13 O5 . . . . 14.6(7) ?
C14 C12 C13 O5 . . . . -167.6(4) ?
C9 C8 C14 C12 . . . . 1.2(7) ?
O3 C8 C14 C12 . . . . 177.1(4) ?
C11 C12 C14 C8 . . . . 1.5(7) ?
C13 C12 C14 C8 . . . . -176.4(4) ?
C20 C15 C16 C17 . . . . 0.6(6) ?
O6 C15 C16 C17 . . . . 175.1(4) ?
C15 C16 C17 C18 . . . . -0.3(6) ?
C15 C16 C17 C21 . . . . -178.3(4) ?
C16 C17 C18 C19 . . . . 0.0(7) ?
C21 C17 C18 C19 . . . . 178.0(4) ?
C17 C18 C19 C20 . . . . 0.0(8) ?
C18 C19 C20 C15 . . . . 0.4(7) ?
C16 C15 C20 C19 . . . . -0.6(7) ?
O6 C15 C20 C19 . . . . -175.5(4) ?
C18 C17 C21 O8 . . . . 6.7(7) ?
C16 C17 C21 O8 . . . . -175.3(4) ?
C18 C17 C21 O7 . . . . -173.3(4) ?
C16 C17 C21 O7 . . . . 4.6(6) ?
O9 C22 N1 C23 . . . . -5.7(11) ?
O9 C22 N1 C24A . . . . -165.4(18) ?
O9 C22 N1 C24 . . . . 164(2) ?
O10 C25 N2 C26 . . . . 179.0(9) ?
O10 C25 N2 C27 . . . . -7.6(14) ?
O2 C1 O1 Sm1 . . . . 17.6(8) ?
C2 C1 O1 Sm1 . . . . -162.6(3) ?
O1 C1 O2 Sm1 . . . 2_667 -45.2(8) ?
C2 C1 O2 Sm1 . . . 2_667 135.1(4) ?
C5 C6 O3 C8 . . . . 0.9(7) ?
C7 C6 O3 C8 . . . . -179.5(4) ?
C14 C8 O3 C6 . . . . 117.0(5) ?
C9 C8 O3 C6 . . . . -67.1(7) ?
O5 C13 O4 Sm1 . . . 1_454 -7.7(5) ?
C12 C13 O4 Sm1 . . . 1_454 169.5(4) ?
O4 C13 O5 Sm1 . . . 1_454 8.1(5) ?
C12 C13 O5 Sm1 . . . 1_454 -169.1(4) ?
C16 C15 O6 C4 . . . . 36.6(6) ?
C20 C15 O6 C4 . . . . -148.6(4) ?
C3 C4 O6 C15 . . . . 70.1(5) ?
C5 C4 O6 C15 . . . . -115.4(4) ?
O8 C21 O7 Sm1 . . . 2_567 -21.6(6) ?
C17 C21 O7 Sm1 . . . 2_567 158.4(3) ?
O7 C21 O8 Sm1 . . . 1_455 33.8(19) ?
C17 C21 O8 Sm1 . . . 1_455 -146.2(14) ?
N1 C22 O9 Sm1 . . . . 172.8(5) ?
N2 C25 O10 Sm1 . . . . 140.2(7) ?

_cod_database_fobs_code 2022192
