#------------------------------------------------------------------------------
#$Date: 2022-08-16 01:34:33 +0300 (Tue, 16 Aug 2022) $
#$Revision: 277248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/53/7245311.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7245311
loop_
_publ_author_name
'Wang, Xiong'
'Xu, Qi-Wei'
'Wei, Ming Ming'
'Chen, Jingyao'
'Wang, Honghao'
'Li, Xia'
_publ_section_title
;
 Lanthanide ternary mixed-ligand coordination polymers as fluorescent
 sensors for the sensitive and selective detection of chlorogenic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00954D
_journal_year                    2022
_chemical_formula_moiety         'C29 H19 N5 O7 Sm'
_chemical_formula_sum            'C29 H19 N5 O7 Sm'
_chemical_formula_weight         699.84
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2022-04-18 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.808(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.9741(7)
_cell_length_b                   17.3556(14)
_cell_length_c                   18.7197(16)
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.354
_cell_measurement_theta_min      3.045
_cell_volume                     2589.4(4)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            40871
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.531
_diffrn_reflns_theta_min         2.987
_exptl_absorpt_coefficient_mu    2.328
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0879 before and 0.0549 after correction.
The Ratio of minimum to maximum transmission is 0.8075.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.795
_exptl_crystal_description       block
_exptl_crystal_F_000             1384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.789
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+6.0680P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4876
_reflns_number_total             5953
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00954d2.cif
_cod_data_source_block           222
_cod_database_code               7245311
_shelx_shelxl_version_number     2016/6
_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_max   0.736
_shelx_estimated_absorpt_t_min   0.496
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 N2(H2), C20(H20), C14(H14), C7(H7), C12(H12), C4(H4), C11(H11), C19(H19),
 C29(H29), C15(H15), C18(H18), C3(H3), C6(H6), C27(H27), C25(H25), C26(H26),
 C28(H28)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sm1 Sm 0.31431(2) 0.53878(2) 0.59887(2) 0.01836(6) Uani 1 1 d . . . . .
O3 O -0.1605(4) 1.34122(15) 0.41688(15) 0.0359(7) Uani 1 1 d . . . . .
O5 O 0.0296(3) 0.49143(16) 0.59241(13) 0.0276(6) Uani 1 1 d . . . . .
O1 O 0.5021(3) 0.60838(15) 0.53069(15) 0.0331(6) Uani 1 1 d . . . . .
O7 O 0.6003(3) 0.48569(17) 0.63671(14) 0.0319(6) Uani 1 1 d . . . . .
H7A H 0.643736 0.513095 0.670983 0.048 Uiso 1 1 d GR . . . .
H7B H 0.669005 0.491513 0.602425 0.048 Uiso 1 1 d GR . . . .
O6 O 0.1957(3) 0.53503(15) 0.47694(13) 0.0264(6) Uani 1 1 d . . . . .
O4 O -0.0790(3) 1.37041(15) 0.30919(14) 0.0318(6) Uani 1 1 d . . . . .
O2 O 0.6607(4) 0.59291(14) 0.43706(14) 0.0316(6) Uani 1 1 d . . . . .
N3 N 0.2981(4) 1.00648(16) 0.27560(16) 0.0221(6) Uani 1 1 d . . . . .
N2 N 0.3793(4) 0.94008(16) 0.29279(16) 0.0210(6) Uani 1 1 d . . . . .
H2 H 0.421908 0.909029 0.262509 0.025 Uiso 1 1 calc R . . . .
N1 N 0.3080(4) 0.98852(16) 0.39559(16) 0.0224(6) Uani 1 1 d . . . . .
N5 N 0.2681(4) 0.48303(17) 0.72457(16) 0.0229(6) Uani 1 1 d . . . . .
C2 C 0.5368(4) 0.71484(19) 0.45313(18) 0.0197(7) Uani 1 1 d . . . . .
C20 C 0.5685(6) 0.7002(3) 0.8229(3) 0.0462(12) Uani 1 1 d . . . . .
H20 H 0.607725 0.729622 0.861442 0.055 Uiso 1 1 calc R . . . .
C14 C 0.0938(6) 1.2179(2) 0.4164(2) 0.0349(10) Uani 1 1 d . . . . .
H14 H 0.095796 1.243634 0.460020 0.042 Uiso 1 1 calc R . . . .
N4 N 0.4476(4) 0.61490(18) 0.70602(17) 0.0260(7) Uani 1 1 d . . . . .
C16 C -0.0814(4) 1.3262(2) 0.3616(2) 0.0238(8) Uani 1 1 d . . . . .
C7 C 0.4210(5) 0.7602(2) 0.4873(2) 0.0266(8) Uani 1 1 d . . . . .
H7 H 0.372318 0.742551 0.528762 0.032 Uiso 1 1 calc R . . . .
C12 C 0.0059(5) 1.2102(2) 0.2944(2) 0.0278(8) Uani 1 1 d . . . . .
H12 H -0.050095 1.231206 0.254615 0.033 Uiso 1 1 calc R . . . .
C4 C 0.5700(5) 0.8151(2) 0.3659(2) 0.0255(8) Uani 1 1 d . . . . .
H4 H 0.622538 0.833661 0.325744 0.031 Uiso 1 1 calc R . . . .
C9 C 0.2577(4) 1.03351(19) 0.33951(19) 0.0208(7) Uani 1 1 d . . . . .
C11 C 0.0842(5) 1.1399(2) 0.2885(2) 0.0267(8) Uani 1 1 d . . . . .
H11 H 0.078776 1.113597 0.245188 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5981(6) 0.7233(3) 0.7544(3) 0.0501(13) Uani 1 1 d . . . . .
H19 H 0.658360 0.768028 0.745904 0.060 Uiso 1 1 calc R . . . .
C17 C -0.0475(4) 0.4877(2) 0.53342(18) 0.0213(7) Uani 1 1 d . . . . .
C13 C 0.0089(4) 1.25001(19) 0.3582(2) 0.0225(8) Uani 1 1 d . . . . .
C8 C 0.3834(4) 0.92980(19) 0.36371(19) 0.0197(7) Uani 1 1 d . . . . .
C29 C 0.1774(5) 0.4204(2) 0.7337(2) 0.0298(9) Uani 1 1 d . . . . .
H29 H 0.137769 0.393738 0.693514 0.036 Uiso 1 1 calc R . . . .
C23 C 0.3254(4) 0.5215(2) 0.78354(19) 0.0226(8) Uani 1 1 d . . . . .
C22 C 0.4200(4) 0.5913(2) 0.7737(2) 0.0257(8) Uani 1 1 d . . . . .
C5 C 0.4482(4) 0.85923(19) 0.39821(19) 0.0208(7) Uani 1 1 d . . . . .
C15 C 0.1758(5) 1.1481(2) 0.4108(2) 0.0337(10) Uani 1 1 d . . . . .
H15 H 0.234457 1.127836 0.450239 0.040 Uiso 1 1 calc R . . . .
C10 C 0.1709(4) 1.10800(19) 0.34637(19) 0.0216(7) Uani 1 1 d . . . . .
C18 C 0.5359(5) 0.6782(2) 0.6977(3) 0.0372(10) Uani 1 1 d . . . . .
H18 H 0.558029 0.693882 0.651457 0.045 Uiso 1 1 calc R . . . .
C3 C 0.6129(5) 0.7439(2) 0.3936(2) 0.0258(8) Uani 1 1 d . . . . .
H3 H 0.694621 0.714803 0.371650 0.031 Uiso 1 1 calc R . . . .
C6 C 0.3777(5) 0.8319(2) 0.45984(19) 0.0270(8) Uani 1 1 d . . . . .
H6 H 0.300068 0.862122 0.483167 0.032 Uiso 1 1 calc R . . . .
C1 C 0.5699(4) 0.63254(19) 0.47550(19) 0.0206(7) Uani 1 1 d . . . . .
C24 C 0.2917(5) 0.4970(3) 0.8532(2) 0.0317(9) Uani 1 1 d . . . . .
C27 C 0.1950(6) 0.4306(3) 0.8603(2) 0.0421(11) Uani 1 1 d . . . . .
H27 H 0.169662 0.412693 0.905539 0.051 Uiso 1 1 calc R . . . .
C25 C 0.3550(6) 0.5403(3) 0.9134(2) 0.0438(11) Uani 1 1 d . . . . .
H25 H 0.333752 0.523577 0.959465 0.053 Uiso 1 1 calc R . . . .
C26 C 0.4436(6) 0.6042(3) 0.9042(2) 0.0452(12) Uani 1 1 d . . . . .
H26 H 0.483590 0.631289 0.944140 0.054 Uiso 1 1 calc R . . . .
C28 C 0.1380(6) 0.3921(3) 0.8014(2) 0.0406(11) Uani 1 1 d . . . . .
H28 H 0.073853 0.347729 0.805789 0.049 Uiso 1 1 calc R . . . .
C21 C 0.4791(5) 0.6324(2) 0.8345(2) 0.0345(9) Uani 1 1 d . . . . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 O7 142.20(10) 3_576 . ?
O3 Sm1 O6 74.37(9) 3_576 . ?
O3 Sm1 N5 110.22(9) 3_576 . ?
O3 Sm1 N4 81.41(10) 3_576 . ?
O5 Sm1 O3 79.36(10) . 3_576 ?
O5 Sm1 O7 136.50(9) . . ?
O5 Sm1 O6 66.95(8) . . ?
O5 Sm1 N5 75.93(9) . . ?
O5 Sm1 N4 124.92(9) . . ?
O1 Sm1 O3 79.65(9) . 3_576 ?
O1 Sm1 O5 140.10(9) . . ?
O1 Sm1 O7 75.78(9) . . ?
O1 Sm1 O6 74.88(9) . . ?
O1 Sm1 O2 106.27(10) . 3_666 ?
O1 Sm1 N5 143.59(10) . . ?
O1 Sm1 N4 84.56(10) . . ?
O7 Sm1 N5 76.27(9) . . ?
O7 Sm1 N4 68.14(9) . . ?
O6 Sm1 O7 124.65(8) . . ?
O6 Sm1 N5 141.19(9) . . ?
O6 Sm1 N4 150.52(9) . . ?
O2 Sm1 O3 146.17(10) 3_666 3_576 ?
O2 Sm1 O5 75.35(9) 3_666 . ?
O2 Sm1 O7 69.51(10) 3_666 . ?
O2 Sm1 O6 75.24(9) 3_666 . ?
O2 Sm1 N5 85.05(9) 3_666 . ?
O2 Sm1 N4 131.79(9) 3_666 . ?
N5 Sm1 N4 63.52(10) . . ?
C16 O3 Sm1 110.0(2) . 3_576 ?
C17 O5 Sm1 119.9(2) . . ?
C1 O1 Sm1 157.6(3) . . ?
Sm1 O7 H7A 110.1 . . ?
Sm1 O7 H7B 109.6 . . ?
H7A O7 H7B 103.9 . . ?
C17 O6 Sm1 119.2(2) 3_566 . ?
C1 O2 Sm1 138.2(2) . 3_666 ?
C9 N3 N2 102.3(3) . . ?
N3 N2 H2 124.9 . . ?
C8 N2 N3 110.2(3) . . ?
C8 N2 H2 124.9 . . ?
C8 N1 C9 102.7(3) . . ?
C29 N5 Sm1 121.4(3) . . ?
C29 N5 C23 118.2(3) . . ?
C23 N5 Sm1 120.2(2) . . ?
C7 C2 C1 121.5(3) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 119.5(3) . . ?
C19 C20 H20 120.1 . . ?
C19 C20 C21 119.7(4) . . ?
C21 C20 H20 120.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C15 C14 C13 121.0(4) . . ?
C22 N4 Sm1 119.5(2) . . ?
C18 N4 Sm1 122.7(3) . . ?
C18 N4 C22 117.7(4) . . ?
O3 C16 C13 118.0(3) . . ?
O4 C16 O3 122.8(3) . . ?
O4 C16 C13 119.1(3) . . ?
C2 C7 H7 120.0 . . ?
C2 C7 C6 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C11 C12 H12 119.4 . . ?
C11 C12 C13 121.2(3) . . ?
C13 C12 H12 119.4 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(3) . . ?
N3 C9 N1 114.7(3) . . ?
N3 C9 C10 120.9(3) . . ?
N1 C9 C10 124.4(3) . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.7(4) . . ?
C18 C19 H19 120.7 . . ?
O5 C17 O6 126.0(3) . 3_566 ?
O5 C17 C17 117.5(4) . 3_566 ?
O6 C17 C17 116.4(4) 3_566 3_566 ?
C14 C13 C16 122.8(3) . . ?
C12 C13 C14 118.4(3) . . ?
C12 C13 C16 118.8(3) . . ?
N2 C8 C5 122.9(3) . . ?
N1 C8 N2 110.1(3) . . ?
N1 C8 C5 126.7(3) . . ?
N5 C29 H29 118.5 . . ?
N5 C29 C28 123.0(4) . . ?
C28 C29 H29 118.5 . . ?
N5 C23 C22 118.3(3) . . ?
N5 C23 C24 122.4(3) . . ?
C24 C23 C22 119.3(4) . . ?
N4 C22 C23 118.3(3) . . ?
N4 C22 C21 122.7(4) . . ?
C21 C22 C23 119.0(4) . . ?
C4 C5 C8 120.5(3) . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C8 120.3(3) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C10 120.2(4) . . ?
C10 C15 H15 119.9 . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 C15 118.6(3) . . ?
C15 C10 C9 120.9(3) . . ?
N4 C18 C19 123.8(4) . . ?
N4 C18 H18 118.1 . . ?
C19 C18 H18 118.1 . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C7 C6 H6 119.5 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.5 . . ?
O1 C1 C2 118.0(3) . . ?
O2 C1 O1 124.5(3) . . ?
O2 C1 C2 117.5(3) . . ?
C23 C24 C25 119.8(4) . . ?
C27 C24 C23 117.4(4) . . ?
C27 C24 C25 122.7(4) . . ?
C24 C27 H27 119.9 . . ?
C28 C27 C24 120.1(4) . . ?
C28 C27 H27 119.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.8(4) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.2 . . ?
C25 C26 C21 121.6(4) . . ?
C21 C26 H26 119.2 . . ?
C29 C28 H28 120.5 . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 H28 120.5 . . ?
C20 C21 C22 117.4(4) . . ?
C20 C21 C26 123.1(4) . . ?
C22 C21 C26 119.5(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sm1 O3 2.431(3) 3_576 ?
Sm1 O5 2.414(3) . ?
Sm1 O1 2.335(3) . ?
Sm1 O7 2.540(3) . ?
Sm1 O6 2.444(2) . ?
Sm1 O2 2.392(3) 3_666 ?
Sm1 N5 2.581(3) . ?
Sm1 N4 2.601(3) . ?
O3 C16 1.255(4) . ?
O5 C17 1.248(4) . ?
O1 C1 1.253(4) . ?
O7 H7A 0.8624 . ?
O7 H7B 0.8627 . ?
O6 C17 1.255(4) 3_566 ?
O4 C16 1.246(4) . ?
O2 C1 1.244(4) . ?
N3 N2 1.356(4) . ?
N3 C9 1.334(5) . ?
N2 H2 0.8600 . ?
N2 C8 1.339(4) . ?
N1 C9 1.359(4) . ?
N1 C8 1.334(4) . ?
N5 C29 1.320(5) . ?
N5 C23 1.358(5) . ?
C2 C7 1.386(5) . ?
C2 C3 1.381(5) . ?
C2 C1 1.509(5) . ?
C20 H20 0.9300 . ?
C20 C19 1.370(7) . ?
C20 C21 1.397(6) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(5) . ?
C14 C15 1.382(5) . ?
N4 C22 1.357(5) . ?
N4 C18 1.317(5) . ?
C16 C13 1.508(5) . ?
C7 H7 0.9300 . ?
C7 C6 1.387(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.377(5) . ?
C12 C13 1.380(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.389(5) . ?
C4 C3 1.380(5) . ?
C9 C10 1.474(5) . ?
C11 H11 0.9300 . ?
C11 C10 1.382(5) . ?
C19 H19 0.9300 . ?
C19 C18 1.397(6) . ?
C17 C17 1.543(7) 3_566 ?
C8 C5 1.471(5) . ?
C29 H29 0.9300 . ?
C29 C28 1.403(6) . ?
C23 C22 1.441(5) . ?
C23 C24 1.407(5) . ?
C22 C21 1.411(5) . ?
C5 C6 1.383(5) . ?
C15 H15 0.9300 . ?
C15 C10 1.392(5) . ?
C18 H18 0.9300 . ?
C3 H3 0.9300 . ?
C6 H6 0.9300 . ?
C24 C27 1.395(6) . ?
C24 C25 1.434(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.355(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.329(7) . ?
C26 H26 0.9300 . ?
C26 C21 1.430(6) . ?
C28 H28 0.9300 . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O3 C16 O4 3.5(5) 3_576 . . . ?
Sm1 O3 C16 C13 -174.2(3) 3_576 . . . ?
Sm1 O5 C17 O6 -179.3(3) . . . 3_566 ?
Sm1 O5 C17 C17 1.5(5) . . . 3_566 ?
Sm1 O1 C1 O2 -71.8(8) . . . . ?
Sm1 O1 C1 C2 107.0(6) . . . . ?
Sm1 O2 C1 O1 31.6(6) 3_666 . . . ?
Sm1 O2 C1 C2 -147.2(3) 3_666 . . . ?
Sm1 N5 C29 C28 -174.5(3) . . . . ?
Sm1 N5 C23 C22 -3.5(4) . . . . ?
Sm1 N5 C23 C24 174.7(3) . . . . ?
Sm1 N4 C22 C23 3.8(4) . . . . ?
Sm1 N4 C22 C21 -175.9(3) . . . . ?
Sm1 N4 C18 C19 175.0(3) . . . . ?
O3 C16 C13 C14 -39.2(6) . . . . ?
O3 C16 C13 C12 140.3(4) . . . . ?
O4 C16 C13 C14 143.0(4) . . . . ?
O4 C16 C13 C12 -37.5(5) . . . . ?
N3 N2 C8 N1 -0.7(4) . . . . ?
N3 N2 C8 C5 173.7(3) . . . . ?
N3 C9 C10 C11 20.1(5) . . . . ?
N3 C9 C10 C15 -159.2(4) . . . . ?
N2 N3 C9 N1 -0.1(4) . . . . ?
N2 N3 C9 C10 177.8(3) . . . . ?
N2 C8 C5 C4 28.0(5) . . . . ?
N2 C8 C5 C6 -145.9(4) . . . . ?
N1 C9 C10 C11 -162.2(3) . . . . ?
N1 C9 C10 C15 18.5(5) . . . . ?
N1 C8 C5 C4 -158.6(4) . . . . ?
N1 C8 C5 C6 27.5(6) . . . . ?
N5 C29 C28 C27 0.1(6) . . . . ?
N5 C23 C22 N4 -0.2(5) . . . . ?
N5 C23 C22 C21 179.4(3) . . . . ?
N5 C23 C24 C27 -0.2(6) . . . . ?
N5 C23 C24 C25 -179.7(4) . . . . ?
C2 C7 C6 C5 0.2(6) . . . . ?
C20 C19 C18 N4 1.0(7) . . . . ?
C14 C15 C10 C9 180.0(4) . . . . ?
C14 C15 C10 C11 0.6(6) . . . . ?
N4 C22 C21 C20 0.4(6) . . . . ?
N4 C22 C21 C26 179.4(4) . . . . ?
C7 C2 C3 C4 -3.0(6) . . . . ?
C7 C2 C1 O1 -7.1(5) . . . . ?
C7 C2 C1 O2 171.8(3) . . . . ?
C12 C11 C10 C9 -178.7(3) . . . . ?
C12 C11 C10 C15 0.7(6) . . . . ?
C4 C5 C6 C7 -3.1(6) . . . . ?
C9 N3 N2 C8 0.4(4) . . . . ?
C9 N1 C8 N2 0.6(4) . . . . ?
C9 N1 C8 C5 -173.6(3) . . . . ?
C11 C12 C13 C14 0.4(6) . . . . ?
C11 C12 C13 C16 -179.1(4) . . . . ?
C19 C20 C21 C22 -1.3(6) . . . . ?
C19 C20 C21 C26 179.7(4) . . . . ?
C13 C14 C15 C10 -1.4(7) . . . . ?
C13 C12 C11 C10 -1.2(6) . . . . ?
C8 N1 C9 N3 -0.3(4) . . . . ?
C8 N1 C9 C10 -178.1(3) . . . . ?
C8 C5 C6 C7 170.9(3) . . . . ?
C29 N5 C23 C22 -178.1(3) . . . . ?
C29 N5 C23 C24 0.0(5) . . . . ?
C23 N5 C29 C28 0.0(6) . . . . ?
C23 C22 C21 C20 -179.2(4) . . . . ?
C23 C22 C21 C26 -0.2(5) . . . . ?
C23 C24 C27 C28 0.3(6) . . . . ?
C23 C24 C25 C26 0.9(6) . . . . ?
C22 N4 C18 C19 -1.9(6) . . . . ?
C22 C23 C24 C27 177.9(4) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C5 C4 C3 C2 0.1(6) . . . . ?
C15 C14 C13 C16 -179.6(4) . . . . ?
C15 C14 C13 C12 0.9(6) . . . . ?
C18 N4 C22 C23 -179.2(3) . . . . ?
C18 N4 C22 C21 1.1(5) . . . . ?
C3 C2 C7 C6 2.9(6) . . . . ?
C3 C2 C1 O1 178.4(3) . . . . ?
C3 C2 C1 O2 -2.7(5) . . . . ?
C3 C4 C5 C8 -171.0(4) . . . . ?
C3 C4 C5 C6 3.0(6) . . . . ?
C1 C2 C7 C6 -171.7(3) . . . . ?
C1 C2 C3 C4 171.6(3) . . . . ?
C24 C23 C22 N4 -178.4(3) . . . . ?
C24 C23 C22 C21 1.2(5) . . . . ?
C24 C27 C28 C29 -0.2(7) . . . . ?
C24 C25 C26 C21 0.1(7) . . . . ?
C27 C24 C25 C26 -178.6(4) . . . . ?
C25 C24 C27 C28 179.7(4) . . . . ?
C25 C26 C21 C20 178.4(4) . . . . ?
C25 C26 C21 C22 -0.5(6) . . . . ?
C21 C20 C19 C18 0.7(7) . . . . ?
