#------------------------------------------------------------------------------
#$Date: 2026-04-04 21:24:20 +0200 (Sat 04 de Apr de 2026) $
#$Revision: 305267 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/08/7720807.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_7720807
loop_
_publ_author_name
'González, Jonay'
'Fagundes, Vinicius K.'
'Hay, Moya A.'
'Dallerba, Elena'
'Massi, Massimiliano'
'Hall, Christopher R.'
'Giansiracusa, Marcus J.'
'Boskovic, Colette'
_publ_section_title
;
 Correlating luminescence and single-molecule magnetism for two series of
 heteroleptic lanthanoid complexes.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1792
_journal_page_last               1805
_journal_paper_doi               10.1039/d5dt02364e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H18 Cl3 N4 Yb'
_chemical_formula_sum            'C18 H18 Cl3 N4 Yb'
_chemical_formula_weight         569.75
_chemical_name_systematic        MH3-017-YbCl
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-12-21
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-12-04 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.2910(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.55520(10)
_cell_length_b                   16.11430(10)
_cell_length_c                   14.61710(10)
_cell_measurement_reflns_used    19029
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      80.1100
_cell_measurement_theta_min      3.1430
_cell_volume                     1952.77(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  21.00   0.50    0.05    --  -47.26  77.00 -60.00  178
  2  ω      3.00  28.00   0.50    0.05    --  -47.26  19.00-120.00   50
  3  ω    -16.00  22.00   0.50    0.05    --  -47.26  19.00  90.00   76
  4  ω    -50.00 -23.00   0.50    0.05    --  -91.75  45.00 150.00   54
  5  ω    -51.00 -26.00   0.50    0.05    --  -91.75  45.00   0.00   50
  6  ω    -56.00 -22.00   0.50    0.05    --  -91.75 125.00 -60.00   68
  7  ω   -131.00-101.00   0.50    0.05    --  -91.75 -30.00 -90.00   60
  8  ω   -118.00 -28.00   0.50    0.05    --  -47.26 -77.00-180.00  180
  9  ω     42.00  94.00   0.50    0.05    --  113.25 -77.00-180.00  104
 10  ω     42.00  94.00   0.50    0.05    --  113.25 -77.00-120.00  104
 11  ω     42.00  67.00   0.50    0.05    --  113.25 -61.00 -90.00   50
 12  ω     49.00  75.00   0.50    0.05    --  113.25 -77.00 -60.00   52
 13  ω     42.00  79.00   0.50    0.05    --  113.25 -77.00   0.00   74
 14  ω     46.00  71.00   0.50    0.05    --  113.25 -61.00  30.00   50
 15  ω     46.00  72.00   0.50    0.05    --  113.25 -77.00  90.00   52
 16  ω     42.00  69.00   0.50    0.05    --  113.25 -61.00 120.00   54
 17  ω    -26.00  27.00   0.50    0.05    --   47.26 -38.00 120.00  106
 18  ω    -25.00  30.00   0.50    0.05    --   47.26 -19.00-180.00  110
 19  ω     80.00 105.00   0.50    0.05    --  113.25 -94.00 -60.00   50
 20  ω     50.00 111.00   0.50    0.05    --  113.25-125.00-150.00  122
 21  ω     59.00 102.00   0.50    0.05    --  113.25-125.00-180.00   86
 22  ω     57.00 106.00   0.50    0.05    --  113.25 -99.00-177.46   98
 23  ω     34.00  86.00   0.50    0.05    --   47.26-125.00 -60.00  104
 24  ω     54.00  88.00   0.50    0.05    --   47.26-125.00  60.00   68
 25  ω     48.00 109.00   0.50    0.05    --  113.25-113.00 120.22  122
 26  ω     52.00  85.00   0.50    0.05    --  113.25-125.00  90.00   66
 27  ω     79.00 104.00   0.50    0.05    --  113.25 -94.00  90.00   50
 28  ω     49.00 106.00   0.50    0.05    --  113.25 -94.00   0.00  114
 29  ω     46.00  74.00   0.50    0.05    --  113.25 -94.00 -30.00   56
 30  ω     75.00 106.00   0.50    0.05    --  113.25 -94.00  30.00   62
 31  ω     78.00 106.00   0.50    0.05    --  113.25 -94.00 -30.00   56
 32  ω     81.00 106.00   0.50    0.05    --  113.25 -94.00 -90.00   50
 33  ω     80.00 105.00   0.50    0.05    --  113.25 -94.00-150.00   50
 34  ω     47.00 104.00   0.50    0.05    --  113.25 -94.00-120.00  114
 35  ω    101.00 174.00   0.50    0.05    --  113.25  30.00  60.00  146
 36  ω    118.00 176.00   0.50    0.05    --  113.25  61.00   0.00  116
 37  ω    106.00 148.00   0.50    0.05    --  113.25  61.00 -30.00   84
 38  ω     99.00 178.00   0.50    0.05    --  113.25  61.00 -90.00  158
 39  ω     94.00 142.00   0.50    0.05    --  113.25  77.00-150.00   96
 40  ω    145.00 176.00   0.50    0.05    --  113.25  77.00-150.00   62
 41  ω    107.00 158.00   0.50    0.05    --  113.25  77.00-120.00  102
 42  ω    120.00 165.00   0.50    0.05    --  113.25  30.00-150.00   90
 43  ω    116.00 175.00   0.50    0.05    --  113.25  30.00-180.00  118
 44  ω    122.00 178.00   0.50    0.05    --  113.25  45.00 -60.00  112
 45  ω    150.00 176.00   0.50    0.05    --  113.25  45.00 120.00   52
 46  ω    101.00 132.00   0.50    0.05    --  113.25  45.00 120.00   62
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0206386000
_diffrn_orient_matrix_UB_12      -0.0163424000
_diffrn_orient_matrix_UB_13      -0.1002007000
_diffrn_orient_matrix_UB_21      -0.1122097000
_diffrn_orient_matrix_UB_22      -0.0759005000
_diffrn_orient_matrix_UB_23      -0.0087767000
_diffrn_orient_matrix_UB_31      -0.1467404000
_diffrn_orient_matrix_UB_32      0.0557326000
_diffrn_orient_matrix_UB_33      -0.0413695000
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25695
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.194
_diffrn_reflns_theta_min         4.155
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_exptl_absorpt_coefficient_mu    12.709
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.442
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_description       needle
_exptl_crystal_F_000             1100
_exptl_crystal_preparation       'Magnetic properties,Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile/Diisopropylether'
_exptl_crystal_size_max          0.261
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.085
_refine_diff_density_max         1.528
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.00118(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0278
_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)+(0.0388P)²+3.5774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4197
_reflns_number_total             4222
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt02364e2.cif
_cod_data_source_block           mh3-017-ybcl_auto_redabs
_cod_database_code               7720807
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C18N4H18YbCl3
_chemical_oxdiff_usercomment     '100 K'
_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   0.411
_shelx_estimated_absorpt_t_min   0.136
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C13(H13A,H13B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C9(H9), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C17(H17), C18(H18)
;
_ins_header
;
TITL MH3-017-YbCl_auto_REDABS in P2(1)/c 
REM P2(1)/c (#14 in standard setting)
CELL 1.54184   8.555219  16.114266  14.617113  90.0000 104.2911  90.0000
ZERR    4.00   0.000054   0.000095   0.000098   0.0000   0.0007   0.0000
LATT  1
SYMM -x, y+1/2,-z+1/2 
SFAC C H N Cl Yb
UNIT 72.00 72.00 16.00 12.00 4.00
REM  CrysAlisPro recorded range (K): Min=100.0; max=100.0; aver:100.0
TEMP -173
SIZE 0.08 0.13 0.26
TREF
HKLF 4
END
;
_olex2_submission_original_sample_id MH3-017-YbCl
_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 4.163
_oxdiff_exptl_absorpt_empirical_full_min 0.654
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
Yb1 Yb 0.71585(2) 0.64979(2) 0.25596(2) 0.00638(8) Uani 1 1 d . . . . .
Cl1 Cl 1.01332(8) 0.63105(5) 0.34655(5) 0.01578(15) Uani 1 1 d . . . . .
Cl2 Cl 0.63714(8) 0.49456(4) 0.23938(5) 0.01190(14) Uani 1 1 d . . . . .
Cl3 Cl 0.81469(10) 0.65255(5) 0.10311(5) 0.01711(16) Uani 1 1 d . . . . .
N1 N 0.5109(3) 0.74111(15) 0.30369(16) 0.0080(4) Uani 1 1 d . . . . .
N2 N 0.7959(3) 0.79610(15) 0.27697(18) 0.0105(5) Uani 1 1 d . . . . .
N3 N 0.6702(3) 0.61877(15) 0.41402(17) 0.0108(5) Uani 1 1 d . . . . .
N4 N 0.4563(3) 0.66052(15) 0.13404(18) 0.0108(5) Uani 1 1 d . . . . .
C1 C 0.5939(3) 0.80859(17) 0.3668(2) 0.0098(5) Uani 1 1 d . . . . .
H1A H 0.640000 0.785961 0.430714 0.012 Uiso 1 1 calc R U . . .
H1B H 0.514850 0.852118 0.371868 0.012 Uiso 1 1 calc R U . . .
C2 C 0.7261(4) 0.84603(17) 0.3291(2) 0.0095(6) Uani 1 1 d . . . . .
C3 C 0.7786(4) 0.92721(18) 0.3514(2) 0.0139(6) Uani 1 1 d . . . . .
H3 H 0.726137 0.961448 0.387630 0.017 Uiso 1 1 calc R U . . .
C4 C 0.9080(4) 0.95734(19) 0.3202(2) 0.0177(6) Uani 1 1 d . . . . .
H4 H 0.946770 1.012115 0.335518 0.021 Uiso 1 1 calc R U . . .
C5 C 0.9800(4) 0.9062(2) 0.2662(2) 0.0162(6) Uani 1 1 d . . . . .
H5 H 1.067928 0.925478 0.243078 0.019 Uiso 1 1 calc R U . . .
C6 C 0.9213(4) 0.8266(2) 0.2466(2) 0.0142(6) Uani 1 1 d . . . . .
H6 H 0.971521 0.791640 0.209983 0.017 Uiso 1 1 calc R U . . .
C7 C 0.4170(3) 0.68956(18) 0.3549(2) 0.0109(5) Uani 1 1 d . . . . .
H7A H 0.346679 0.650990 0.310244 0.013 Uiso 1 1 calc R U . . .
H7B H 0.347521 0.725599 0.382965 0.013 Uiso 1 1 calc R U . . .
C8 C 0.5298(4) 0.64085(17) 0.4316(2) 0.0108(6) Uani 1 1 d . . . . .
C9 C 0.4850(4) 0.61877(18) 0.5137(2) 0.0132(6) Uani 1 1 d . . . . .
H9 H 0.384800 0.636520 0.523962 0.016 Uiso 1 1 calc R U . . .
C10 C 0.5899(4) 0.57023(19) 0.5805(2) 0.0165(6) Uani 1 1 d . . . . .
H10 H 0.563079 0.554251 0.637300 0.020 Uiso 1 1 calc R U . . .
C11 C 0.7338(4) 0.5459(2) 0.5621(2) 0.0175(6) Uani 1 1 d . . . . .
H11 H 0.806854 0.511891 0.605879 0.021 Uiso 1 1 calc R U . . .
C12 C 0.7709(4) 0.57137(19) 0.4795(2) 0.0145(6) Uani 1 1 d . . . . .
H12 H 0.871097 0.554902 0.468234 0.017 Uiso 1 1 calc R U . . .
C13 C 0.3987(4) 0.77952(17) 0.2209(2) 0.0105(5) Uani 1 1 d . . . . .
H13A H 0.452172 0.827483 0.199153 0.013 Uiso 1 1 calc R U . . .
H13B H 0.302229 0.800282 0.239730 0.013 Uiso 1 1 calc R U . . .
C14 C 0.3472(3) 0.71850(17) 0.1412(2) 0.0096(5) Uani 1 1 d . . . . .
C15 C 0.1979(4) 0.7249(2) 0.0765(2) 0.0146(6) Uani 1 1 d . . . . .
H15 H 0.122420 0.765972 0.084093 0.017 Uiso 1 1 calc R U . . .
C16 C 0.1613(4) 0.6702(2) 0.0006(2) 0.0159(6) Uani 1 1 d . . . . .
H16 H 0.060880 0.673689 -0.044964 0.019 Uiso 1 1 calc R U . . .
C17 C 0.2739(4) 0.6106(2) -0.0075(2) 0.0143(6) Uani 1 1 d . . . . .
H17 H 0.251832 0.572476 -0.058598 0.017 Uiso 1 1 calc R U . . .
C18 C 0.4190(4) 0.60765(19) 0.0602(2) 0.0130(6) Uani 1 1 d . . . . .
H18 H 0.495688 0.566627 0.054365 0.016 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -7.2108 4.4329 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 4 -7 0.0950
2 -2 -9 0.0757
4 -6 0 0.0919
-1 -1 9 0.0242
-5 -2 -2 0.1250
1 -10 1 0.0322
5 2 2 0.0947
0 10 -1 0.0433
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
Cl1 Yb1 Cl2 97.81(2) . . ?
Cl3 Yb1 Cl1 87.35(3) . . ?
Cl3 Yb1 Cl2 93.96(2) . . ?
N1 Yb1 Cl1 126.36(6) . . ?
N1 Yb1 Cl2 114.11(6) . . ?
N1 Yb1 Cl3 129.09(6) . . ?
N2 Yb1 Cl1 80.73(6) . . ?
N2 Yb1 Cl2 178.11(6) . . ?
N2 Yb1 Cl3 87.18(6) . . ?
N2 Yb1 N1 66.13(8) . . ?
N2 Yb1 N3 100.36(8) . . ?
N2 Yb1 N4 101.26(8) . . ?
N3 Yb1 Cl1 82.00(6) . . ?
N3 Yb1 Cl2 78.21(6) . . ?
N3 Yb1 Cl3 165.73(6) . . ?
N3 Yb1 N1 65.17(8) . . ?
N4 Yb1 Cl1 165.73(7) . . ?
N4 Yb1 Cl2 80.46(6) . . ?
N4 Yb1 Cl3 78.68(6) . . ?
N4 Yb1 N1 66.28(8) . . ?
N4 Yb1 N3 111.26(9) . . ?
C1 N1 Yb1 109.89(17) . . ?
C7 N1 Yb1 108.31(16) . . ?
C7 N1 C1 109.4(2) . . ?
C7 N1 C13 108.9(2) . . ?
C13 N1 Yb1 111.92(17) . . ?
C13 N1 C1 108.3(2) . . ?
C2 N2 Yb1 119.77(19) . . ?
C2 N2 C6 117.9(3) . . ?
C6 N2 Yb1 121.9(2) . . ?
C8 N3 Yb1 118.6(2) . . ?
C8 N3 C12 117.3(3) . . ?
C12 N3 Yb1 123.5(2) . . ?
C14 N4 Yb1 120.49(19) . . ?
C14 N4 C18 118.0(3) . . ?
C18 N4 Yb1 121.5(2) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 116.6(2) . . ?
N2 C2 C3 122.1(3) . . ?
C3 C2 C1 121.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(3) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
N2 C6 C5 123.2(3) . . ?
N2 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N1 C7 H7A 109.7 . . ?
N1 C7 H7B 109.7 . . ?
N1 C7 C8 109.9(2) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C8 C7 115.9(3) . . ?
N3 C8 C9 123.3(3) . . ?
C9 C8 C7 120.8(3) . . ?
C8 C9 H9 120.6 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.6 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.4(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.5(3) . . ?
C12 C11 H11 120.2 . . ?
N3 C12 C11 122.8(3) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
N1 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
N1 C13 C14 111.5(2) . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
N4 C14 C13 116.0(2) . . ?
N4 C14 C15 122.5(3) . . ?
C15 C14 C13 121.4(3) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 C14 118.9(3) . . ?
C16 C15 H15 120.6 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(3) . . ?
C18 C17 H17 120.6 . . ?
N4 C18 C17 122.9(3) . . ?
N4 C18 H18 118.6 . . ?
C17 C18 H18 118.6 . . ?
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
Yb1 Cl1 2.5802(7) . ?
Yb1 Cl2 2.5863(7) . ?
Yb1 Cl3 2.5771(8) . ?
Yb1 N1 2.516(2) . ?
Yb1 N2 2.453(2) . ?
Yb1 N3 2.487(3) . ?
Yb1 N4 2.487(3) . ?
N1 C1 1.488(3) . ?
N1 C7 1.480(4) . ?
N1 C13 1.481(4) . ?
N2 C2 1.345(4) . ?
N2 C6 1.351(4) . ?
N3 C8 1.337(4) . ?
N3 C12 1.354(4) . ?
N4 C14 1.343(4) . ?
N4 C18 1.351(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.501(4) . ?
C2 C3 1.395(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.386(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.507(4) . ?
C8 C9 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.392(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.385(4) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.505(4) . ?
C14 C15 1.393(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.391(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
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
Yb1 N1 C1 C2 44.5(3) . . . . ?
Yb1 N1 C7 C8 50.5(2) . . . . ?
Yb1 N1 C13 C14 41.9(3) . . . . ?
Yb1 N2 C2 C1 -3.6(3) . . . . ?
Yb1 N2 C2 C3 173.2(2) . . . . ?
Yb1 N2 C6 C5 -172.9(2) . . . . ?
Yb1 N3 C8 C7 -5.0(3) . . . . ?
Yb1 N3 C8 C9 173.0(2) . . . . ?
Yb1 N3 C12 C11 -171.5(2) . . . . ?
Yb1 N4 C14 C13 5.3(3) . . . . ?
Yb1 N4 C14 C15 -177.6(2) . . . . ?
Yb1 N4 C18 C17 178.3(2) . . . . ?
N1 C1 C2 N2 -28.3(3) . . . . ?
N1 C1 C2 C3 154.7(3) . . . . ?
N1 C7 C8 N3 -31.4(3) . . . . ?
N1 C7 C8 C9 150.5(3) . . . . ?
N1 C13 C14 N4 -31.8(4) . . . . ?
N1 C13 C14 C15 151.1(3) . . . . ?
N2 C2 C3 C4 -0.9(4) . . . . ?
N3 C8 C9 C10 -1.1(4) . . . . ?
N4 C14 C15 C16 -1.2(5) . . . . ?
C1 N1 C7 C8 -69.3(3) . . . . ?
C1 N1 C13 C14 163.2(2) . . . . ?
C1 C2 C3 C4 175.8(3) . . . . ?
C2 N2 C6 C5 -0.3(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 -0.9(5) . . . . ?
C4 C5 C6 N2 0.5(5) . . . . ?
C6 N2 C2 C1 -176.4(3) . . . . ?
C6 N2 C2 C3 0.5(4) . . . . ?
C7 N1 C1 C2 163.3(2) . . . . ?
C7 N1 C13 C14 -77.8(3) . . . . ?
C7 C8 C9 C10 176.8(3) . . . . ?
C8 N3 C12 C11 -0.2(4) . . . . ?
C8 C9 C10 C11 -0.2(4) . . . . ?
C9 C10 C11 C12 1.1(5) . . . . ?
C10 C11 C12 N3 -1.0(5) . . . . ?
C12 N3 C8 C7 -176.7(3) . . . . ?
C12 N3 C8 C9 1.2(4) . . . . ?
C13 N1 C1 C2 -78.1(3) . . . . ?
C13 N1 C7 C8 172.5(2) . . . . ?
C13 C14 C15 C16 175.7(3) . . . . ?
C14 N4 C18 C17 -0.3(4) . . . . ?
C14 C15 C16 C17 0.7(5) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 N4 -0.1(5) . . . . ?
C18 N4 C14 C13 -176.0(3) . . . . ?
C18 N4 C14 C15 1.0(4) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.1071 4.0849 -6.8232 0.5734 -0.0137 0.8191
2.2497 -1.9283 -9.1822 0.9980 -0.0255 -0.0577
4.3456 -6.2924 -0.3583 0.2284 -0.0069 -0.9735
-0.5947 -0.5176 9.3810 -0.9438 0.0237 -0.3297
-4.9718 -1.8761 -1.6476 0.0931 0.7147 0.6932
0.6986 -10.2891 0.9099 0.0914 0.6946 -0.7136
4.9839 1.7001 1.6632 -0.0916 -0.7029 -0.7054
-0.3262 10.3923 -0.7840 -0.0980 -0.7453 0.6595
