#------------------------------------------------------------------------------
#$Date: 2020-05-04 19:03:29 +0200 (lun 04 de may de 2020) $
#$Revision: 251496 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/42/7704283.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_7704283
loop_
_publ_author_name
'Feng, Xun'
'Shang, Yapei'
'Zhang, Heng'
'Liu, Xinfang'
'Wang, Xinyi'
'Chen, Nan'
'Wang, Liya'
'Li, Zhongjun'
_publ_section_title
;
 Multi-functional lanthanide-CPs based on tricarboxylphenyl terpyridyl
 ligand as ratiometric luminescent thermometer and highly sensitive ion
 sensor with turn on/off effect.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4741
_journal_page_last               4750
_journal_paper_doi               10.1039/d0dt00310g
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C24 H16 N3 O8 Sm'
_chemical_formula_sum            'C24 H16 N3 O8 Sm'
_chemical_formula_weight         624.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-11
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_audit_update_record
;
2019-10-29 deposited with the CCDC.	2020-03-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.145(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7541(3)
_cell_length_b                   12.3686(4)
_cell_length_c                   18.2242(4)
_cell_measurement_reflns_used    4917
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5650
_cell_measurement_theta_min      3.7960
_cell_volume                     2414.29(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0584
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     19.00  52.00   1.00    6.00    --  -13.80  77.00-180.00   33
  2  ω    -24.00  51.00   1.00    6.00    --  -13.80  77.00 -30.00   75
  3  ω    -11.00  82.00   1.00    6.00    --   14.82  77.00  90.00   93
  4  ω     53.00  78.00   1.00    6.00    --   14.82  77.00 -60.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0301291000
_diffrn_orient_matrix_UB_12      -0.0045428000
_diffrn_orient_matrix_UB_13      -0.0329229000
_diffrn_orient_matrix_UB_21      0.0583973000
_diffrn_orient_matrix_UB_22      -0.0058246000
_diffrn_orient_matrix_UB_23      0.0210089000
_diffrn_orient_matrix_UB_31      -0.0083686000
_diffrn_orient_matrix_UB_32      -0.0568805000
_diffrn_orient_matrix_UB_33      0.0004712000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_av_unetI/netI     0.0636
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11153
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.343
_diffrn_reflns_theta_min         3.480
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.486
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69874
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5063
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0385
_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)+(0.0274P)²+0.6717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4168
_reflns_number_total             5063
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt00310g2.cif
_cod_data_source_block           l71-sm_sq
_cod_database_code               7704283
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C  H N O Sm'
_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   0.755
_shelx_estimated_absorpt_t_min   0.564
_reflns_odcompleteness_completeness 99.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Rotating group:
 O8(H8A,H8B), O7(H7A,H7B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C6(H6), C11(H11), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C21(H21), C22(H22), C23(H23), C24(H24)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2018-12-06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.503
_oxdiff_exptl_absorpt_empirical_full_min 0.683
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.18238(2) 0.53855(2) 0.63868(2) 0.01792(8) Uani 1 1 d . . . . .
O1 O 0.2025(3) 0.6956(3) 0.70146(16) 0.0325(8) Uani 1 1 d . . . . .
O2 O 0.0556(3) 0.7934(4) 0.7454(2) 0.0797(17) Uani 1 1 d . . . . .
O3 O 0.1480(3) 0.8835(3) 1.01319(14) 0.0276(8) Uani 1 1 d . . . . .
O4 O 0.3421(3) 0.9118(3) 1.05573(15) 0.0340(9) Uani 1 1 d . . . . .
O8 O 0.0590(3) 0.3978(3) 0.57994(16) 0.0350(8) Uani 1 1 d . . . . .
H8A H 0.0819 0.3371 0.5991 0.052 Uiso 1 1 d GR . . . .
H8B H -0.0081 0.3877 0.5516 0.052 Uiso 1 1 d GR . . . .
O7 O 0.1165(3) 0.4564(3) 0.74861(16) 0.0383(9) Uani 1 1 d . . . . .
H7A H 0.0565 0.4050 0.7381 0.057 Uiso 1 1 d GR . . . .
H7B H 0.0761 0.5041 0.7763 0.057 Uiso 1 1 d GR . . . .
O5 O 0.6085(3) 1.0009(3) 0.79266(16) 0.0300(8) Uani 1 1 d . . . . .
O6 O 0.6868(3) 0.8758(3) 0.86979(17) 0.0338(8) Uani 1 1 d . . . . .
N1 N 0.5294(3) 0.8030(3) 0.57468(19) 0.0281(9) Uani 1 1 d . . . . .
N2 N 0.2255(5) 0.9665(4) 0.3781(2) 0.0555(14) Uani 1 1 d . . . . .
N3 N 0.9509(3) 0.6132(4) 0.6291(2) 0.0303(9) Uani 1 1 d . . . . .
C1 C 0.3065(4) 0.8676(4) 0.9286(2) 0.0199(10) Uani 1 1 d . . . . .
C2 C 0.4284(4) 0.8915(4) 0.9146(2) 0.0225(10) Uani 1 1 d . . . . .
H2 H 0.4853 0.9150 0.9528 0.027 Uiso 1 1 calc R . . . .
C3 C 0.4659(4) 0.8805(4) 0.8436(2) 0.0197(10) Uani 1 1 d . . . . .
C4 C 0.3836(4) 0.8401(3) 0.7858(2) 0.0181(9) Uani 1 1 d . . . . .
C5 C 0.2609(4) 0.8135(4) 0.8010(2) 0.0213(10) Uani 1 1 d . . . . .
C6 C 0.2243(4) 0.8285(4) 0.8714(2) 0.0237(10) Uani 1 1 d . . . . .
H6 H 0.1428 0.8119 0.8806 0.028 Uiso 1 1 calc R . . . .
C7 C 0.1651(4) 0.7651(4) 0.7437(2) 0.0289(11) Uani 1 1 d . . . . .
C8 C 0.2645(4) 0.8878(4) 1.0034(2) 0.0210(10) Uani 1 1 d . . . . .
C9 C 0.5948(4) 0.9211(4) 0.8325(2) 0.0240(11) Uani 1 1 d . . . . .
C10 C 0.4301(4) 0.8245(4) 0.7116(2) 0.0211(10) Uani 1 1 d . . . . .
C11 C 0.5384(4) 0.7683(4) 0.7051(2) 0.0241(11) Uani 1 1 d . . . . .
H11 H 0.5795 0.7354 0.7463 0.029 Uiso 1 1 calc R . . . .
C12 C 0.5870(4) 0.7605(4) 0.6368(2) 0.0266(11) Uani 1 1 d . . . . .
C13 C 0.4193(4) 0.8541(4) 0.5802(2) 0.0251(11) Uani 1 1 d . . . . .
C14 C 0.3697(4) 0.8694(4) 0.6481(2) 0.0258(11) Uani 1 1 d . . . . .
H14 H 0.2969 0.9094 0.6506 0.031 Uiso 1 1 calc R . . . .
C15 C 0.7478(4) 0.6205(4) 0.6755(3) 0.0376(13) Uani 1 1 d . . . . .
H15 H 0.6944 0.5920 0.7080 0.045 Uiso 1 1 calc R . . . .
C16 C 0.8662(5) 0.5759(5) 0.6718(3) 0.0426(14) Uani 1 1 d . . . . .
H16 H 0.8875 0.5159 0.7011 0.051 Uiso 1 1 calc R . . . .
C17 C 0.9130(5) 0.6972(5) 0.5857(3) 0.0460(15) Uani 1 1 d . . . . .
H17 H 0.9687 0.7256 0.5545 0.055 Uiso 1 1 calc R . . . .
C18 C 0.7951(5) 0.7439(5) 0.5848(3) 0.0468(15) Uani 1 1 d . . . . .
H18 H 0.7733 0.8007 0.5527 0.056 Uiso 1 1 calc R . . . .
C19 C 0.7103(4) 0.7063(4) 0.6314(2) 0.0288(11) Uani 1 1 d . . . . .
C20 C 0.3509(4) 0.8945(4) 0.5105(2) 0.0291(11) Uani 1 1 d . . . . .
C21 C 0.4118(5) 0.9046(5) 0.4476(2) 0.0406(13) Uani 1 1 d . . . . .
H21 H 0.4959 0.8869 0.4481 0.049 Uiso 1 1 calc R . . . .
C22 C 0.3459(6) 0.9418(5) 0.3831(3) 0.0490(16) Uani 1 1 d . . . . .
H22 H 0.3889 0.9496 0.3413 0.059 Uiso 1 1 calc R . . . .
C23 C 0.1662(6) 0.9518(6) 0.4380(3) 0.072(2) Uani 1 1 d . . . . .
H23 H 0.0810 0.9662 0.4350 0.086 Uiso 1 1 calc R . . . .
C24 C 0.2241(5) 0.9160(6) 0.5053(3) 0.0569(18) Uani 1 1 d . . . . .
H24 H 0.1783 0.9068 0.5458 0.068 Uiso 1 1 calc R . . . .
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
O1 Sm1 O3 97.64(11) . 4_575 ?
O1 Sm1 O4 93.22(12) . 4_575 ?
O1 Sm1 O8 151.79(11) . . ?
O1 Sm1 O7 87.89(12) . . ?
O1 Sm1 O5 82.32(11) . 2_646 ?
O1 Sm1 O6 134.81(10) . 2_646 ?
O1 Sm1 N3 77.27(11) . 1_455 ?
O1 Sm1 C8 98.10(12) . 4_575 ?
O1 Sm1 C9 108.00(13) . 2_646 ?
O3 Sm1 O5 125.70(10) 4_575 2_646 ?
O3 Sm1 N3 75.03(11) 4_575 1_455 ?
O3 Sm1 C8 26.80(10) 4_575 4_575 ?
O3 Sm1 C9 115.30(11) 4_575 2_646 ?
O4 Sm1 O3 52.57(9) 4_575 4_575 ?
O4 Sm1 O5 73.16(10) 4_575 2_646 ?
O4 Sm1 O6 74.48(11) 4_575 2_646 ?
O4 Sm1 N3 125.16(12) 4_575 1_455 ?
O4 Sm1 C8 25.93(10) 4_575 4_575 ?
O4 Sm1 C9 67.29(11) 4_575 2_646 ?
O8 Sm1 O3 80.71(11) . 4_575 ?
O8 Sm1 O4 107.27(11) . 4_575 ?
O8 Sm1 O7 82.66(11) . . ?
O8 Sm1 O5 121.64(11) . 2_646 ?
O8 Sm1 O6 70.96(10) . 2_646 ?
O8 Sm1 N3 75.10(12) . 1_455 ?
O8 Sm1 C8 92.77(11) . 4_575 ?
O8 Sm1 C9 97.89(13) . 2_646 ?
O7 Sm1 O3 154.25(10) . 4_575 ?
O7 Sm1 O4 152.61(11) . 4_575 ?
O7 Sm1 O5 79.90(11) . 2_646 ?
O7 Sm1 O6 85.40(12) . 2_646 ?
O7 Sm1 N3 81.78(12) . 1_455 ?
O7 Sm1 C8 173.75(13) . 4_575 ?
O7 Sm1 C9 86.34(12) . 2_646 ?
O5 Sm1 N3 152.95(10) 2_646 1_455 ?
O5 Sm1 C8 99.05(11) 2_646 4_575 ?
O5 Sm1 C9 26.22(11) 2_646 2_646 ?
O6 Sm1 O3 107.35(10) 2_646 4_575 ?
O6 Sm1 O5 52.51(10) 2_646 2_646 ?
O6 Sm1 N3 144.94(12) 2_646 1_455 ?
O6 Sm1 C8 89.09(12) 2_646 4_575 ?
O6 Sm1 C9 27.03(11) 2_646 2_646 ?
N3 Sm1 C8 101.22(12) 1_455 4_575 ?
N3 Sm1 C9 166.86(13) 1_455 2_646 ?
C9 Sm1 C8 90.09(12) 2_646 4_575 ?
C7 O1 Sm1 152.5(3) . . ?
C8 O3 Sm1 92.6(2) . 4_576 ?
C8 O4 Sm1 94.1(2) . 4_576 ?
Sm1 O8 H8A 109.2 . . ?
Sm1 O8 H8B 141.3 . . ?
H8A O8 H8B 108.3 . . ?
Sm1 O7 H7A 112.0 . . ?
Sm1 O7 H7B 112.2 . . ?
H7A O7 H7B 101.7 . . ?
C9 O5 Sm1 90.2(2) . 2_656 ?
C9 O6 Sm1 91.5(3) . 2_656 ?
C12 N1 C13 117.3(4) . . ?
C23 N2 C22 116.8(5) . . ?
C16 N3 Sm1 121.9(3) . 1_655 ?
C16 N3 C17 115.1(4) . . ?
C17 N3 Sm1 122.8(3) . 1_655 ?
C2 C1 C6 118.9(4) . . ?
C2 C1 C8 119.9(4) . . ?
C6 C1 C8 121.1(4) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(4) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 120.9(4) . . ?
C2 C3 C9 115.9(3) . . ?
C4 C3 C9 123.0(4) . . ?
C3 C4 C5 118.3(4) . . ?
C3 C4 C10 118.9(4) . . ?
C5 C4 C10 122.8(3) . . ?
C4 C5 C7 123.0(4) . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 C7 117.1(4) . . ?
C1 C6 H6 119.2 . . ?
C5 C6 C1 121.7(4) . . ?
C5 C6 H6 119.2 . . ?
O1 C7 C5 117.4(4) . . ?
O2 C7 O1 125.1(4) . . ?
O2 C7 C5 117.4(4) . . ?
O3 C8 Sm1 60.6(2) . 4_576 ?
O3 C8 C1 119.9(4) . . ?
O4 C8 Sm1 59.9(2) . 4_576 ?
O4 C8 O3 120.0(4) . . ?
O4 C8 C1 120.1(4) . . ?
C1 C8 Sm1 170.8(3) . 4_576 ?
O5 C9 Sm1 63.6(2) . 2_656 ?
O5 C9 O6 122.2(4) . . ?
O5 C9 C3 120.1(4) . . ?
O6 C9 Sm1 61.4(2) . 2_656 ?
O6 C9 C3 117.4(4) . . ?
C3 C9 Sm1 158.1(3) . 2_656 ?
C11 C10 C4 119.9(4) . . ?
C11 C10 C14 117.9(4) . . ?
C14 C10 C4 122.2(4) . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
N1 C12 C11 122.8(4) . . ?
N1 C12 C19 117.5(4) . . ?
C11 C12 C19 119.6(4) . . ?
N1 C13 C14 122.2(4) . . ?
N1 C13 C20 117.4(4) . . ?
C14 C13 C20 120.5(4) . . ?
C10 C14 C13 119.6(4) . . ?
C10 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 H15 120.0 . . ?
C19 C15 H15 120.0 . . ?
C19 C15 C16 120.0(5) . . ?
N3 C16 C15 124.4(5) . . ?
N3 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
N3 C17 H17 118.2 . . ?
N3 C17 C18 123.7(5) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 H18 119.9 . . ?
C19 C18 C17 120.2(5) . . ?
C19 C18 H18 119.9 . . ?
C15 C19 C12 121.7(4) . . ?
C15 C19 C18 116.5(4) . . ?
C18 C19 C12 121.8(5) . . ?
C21 C20 C13 120.2(4) . . ?
C21 C20 C24 117.7(4) . . ?
C24 C20 C13 121.9(4) . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.2(5) . . ?
C22 C21 H21 120.4 . . ?
N2 C22 C21 123.6(5) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N2 C23 H23 118.0 . . ?
N2 C23 C24 123.9(6) . . ?
C24 C23 H23 118.0 . . ?
C20 C24 C23 118.6(5) . . ?
C20 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
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 O1 2.255(3) . ?
Sm1 O3 2.479(3) 4_575 ?
Sm1 O4 2.465(3) 4_575 ?
Sm1 O8 2.384(3) . ?
Sm1 O7 2.409(3) . ?
Sm1 O5 2.517(3) 2_646 ?
Sm1 O6 2.469(3) 2_646 ?
Sm1 N3 2.646(4) 1_455 ?
Sm1 C8 2.841(4) 4_575 ?
Sm1 C9 2.810(4) 2_646 ?
O1 C7 1.245(5) . ?
O2 C7 1.232(5) . ?
O3 Sm1 2.479(3) 4_576 ?
O3 C8 1.282(5) . ?
O4 Sm1 2.465(3) 4_576 ?
O4 C8 1.246(5) . ?
O8 H8A 0.8545 . ?
O8 H8B 0.8577 . ?
O7 H7A 0.9145 . ?
O7 H7B 0.9115 . ?
O5 Sm1 2.517(3) 2_656 ?
O5 C9 1.242(5) . ?
O6 Sm1 2.469(3) 2_656 ?
O6 C9 1.278(5) . ?
N1 C12 1.348(5) . ?
N1 C13 1.354(6) . ?
N2 C22 1.326(8) . ?
N2 C23 1.325(8) . ?
N3 Sm1 2.646(4) 1_655 ?
N3 C16 1.333(6) . ?
N3 C17 1.347(6) . ?
C1 C2 1.389(5) . ?
C1 C6 1.392(5) . ?
C1 C8 1.496(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.397(5) . ?
C3 C4 1.406(5) . ?
C3 C9 1.505(6) . ?
C4 C5 1.411(6) . ?
C4 C10 1.496(5) . ?
C5 C6 1.388(5) . ?
C5 C7 1.521(5) . ?
C6 H6 0.9300 . ?
C8 Sm1 2.841(4) 4_576 ?
C9 Sm1 2.810(4) 2_656 ?
C10 C11 1.371(6) . ?
C10 C14 1.391(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.395(6) . ?
C12 C19 1.497(6) . ?
C13 C14 1.403(5) . ?
C13 C20 1.495(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.395(7) . ?
C15 C19 1.370(7) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C17 C18 1.392(7) . ?
C18 H18 0.9300 . ?
C18 C19 1.382(7) . ?
C20 C21 1.375(6) . ?
C20 C24 1.385(7) . ?
C21 H21 0.9300 . ?
C21 C22 1.396(7) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.398(7) . ?
C24 H24 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O8 H8B O3 0.86 1.83 2.681(4) 172.7 2_546
O7 H7A O2 0.91 1.87 2.746(5) 158.7 2_546
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.180 -0.116 0.373 68.4 13.4 ?
2 0.180 0.116 0.627 68.4 13.8 ?
3 0.180 0.384 0.127 68.4 13.1 ?
4 -0.180 0.616 0.873 68.4 14.1 ?
