#------------------------------------------------------------------------------
#$Date: 2022-11-16 01:52:43 +0200 (Wed, 16 Nov 2022) $
#$Revision: 279302 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/17/7711773.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_7711773
loop_
_publ_author_name
'Filzah Ghazali, Nurul'
'Vignesh, Kuduva R.'
'Phonsri, Wasinee'
'Murray, Keith S.'
'Junk, Peter Courtney'
'Deacon, Glen B.'
'Turner, David Roger'
_publ_section_title
;
 Efficient synthetic route to heterobimetallic trinuclear complexes
 [Ln-Mn-Ln] and their single molecule magnetic properties
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02616C
_journal_year                    2022
_chemical_formula_moiety         'C72 H40 Cl8 Mn N8 O8 Yb2, C H Cl3'
_chemical_formula_sum            'C73 H41 Cl11 Mn N8 O8 Yb2'
_chemical_formula_weight         1949.11
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-06-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-08-01 deposited with the CCDC.	2022-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                101.43(3)
_cell_angle_beta                 109.71(3)
_cell_angle_gamma                99.18(3)
_cell_formula_units_Z            1
_cell_length_a                   11.983(2)
_cell_length_b                   12.570(3)
_cell_length_c                   13.523(3)
_cell_measurement_reflns_used    37561
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      1.662
_cell_volume                     1822.1(9)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  'double silicon'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37561
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         1.662
_diffrn_source                   'MX1 Beamline, Australian Synchrotron'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.181
_exptl_absorpt_correction_T_max  'not provided by XDS'
_exptl_absorpt_correction_T_min  'not provided by XDS'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS(Kabsch, 1993)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_description       block
_exptl_crystal_F_000             951
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.681
_refine_diff_density_min         -1.620
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7247
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0306
_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)+(0.0431P)²+6.3282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7068
_reflns_number_total             7247
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02616c2.cif
_cod_data_source_block           2Yb
_cod_original_cell_volume        1822.1(7)
_cod_database_code               7711773
_shelx_shelxl_version_number     2018/3
_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   0.742
_shelx_estimated_absorpt_t_min   0.569
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Cl5(0.5) Cl6A(0.5) Cl7A(0.5) C37(0.5) H37(0.5)
3.a Ternary CH refined with riding coordinates:
 C37(H37)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C24(H24), C25(H25), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.17557(2) 0.67660(2) 0.22994(2) 0.01782(7) Uani 1 1 d . . . . .
Mn1 Mn 0.000000 0.500000 0.000000 0.01846(16) Uani 1 2 d S T P . .
Cl1 Cl -0.26908(10) 0.32916(10) 0.37433(10) 0.0360(2) Uani 1 1 d . . . . .
Cl2 Cl -0.18154(10) 1.05857(9) 0.01121(10) 0.0360(2) Uani 1 1 d . . . . .
Cl3 Cl 0.75313(9) 0.68323(9) 0.64995(8) 0.0292(2) Uani 1 1 d . . . . .
Cl4 Cl 0.55854(16) 0.76286(15) -0.08439(14) 0.0715(6) Uani 1 1 d . . . . .
Cl5 Cl 0.7640(4) 0.8022(4) 0.2119(4) 0.0787(11) Uani 0.5 1 d . . . A .
Cl6A Cl 0.6806(4) 0.8352(5) 0.3862(3) 0.0868(14) Uani 0.5 1 d . . . A 1
Cl7A Cl 0.7928(3) 1.0276(4) 0.3433(4) 0.0771(10) Uani 0.5 1 d . . . A 1
O1 O 0.0639(2) 0.4933(2) 0.1713(2) 0.0213(5) Uani 1 1 d . . . . .
O2 O 0.0087(3) 0.6660(2) 0.0820(2) 0.0260(6) Uani 1 1 d . . . . .
O3 O 0.2977(2) 0.7879(2) 0.3939(2) 0.0226(6) Uani 1 1 d . . . . .
O4 O 0.1964(2) 0.5733(2) 0.0780(2) 0.0221(6) Uani 1 1 d . . . . .
N1 N 0.0455(3) 0.6370(3) 0.3349(3) 0.0242(7) Uani 1 1 d . . . . .
N2 N 0.1020(3) 0.8529(3) 0.2418(3) 0.0221(7) Uani 1 1 d . . . . .
N3 N 0.3553(3) 0.6048(3) 0.3086(3) 0.0210(6) Uani 1 1 d . . . . .
N4 N 0.3207(3) 0.7863(3) 0.1711(3) 0.0216(7) Uani 1 1 d . . . . .
C1 C 0.0385(4) 0.7098(4) 0.4170(4) 0.0289(9) Uani 1 1 d . . . . .
H1 H 0.086133 0.782754 0.439184 0.035 Uiso 1 1 calc R . . . .
C2 C -0.0381(4) 0.6810(4) 0.4719(4) 0.0316(9) Uani 1 1 d . . . . .
H2 H -0.041578 0.734817 0.528169 0.038 Uiso 1 1 calc R . . . .
C3 C -0.1072(4) 0.5739(4) 0.4422(4) 0.0307(9) Uani 1 1 d . . . . .
H3 H -0.156900 0.554202 0.478949 0.037 Uiso 1 1 calc R . . . .
C4 C -0.1028(4) 0.4928(4) 0.3548(3) 0.0251(8) Uani 1 1 d . . . . .
C5 C -0.1691(4) 0.3790(4) 0.3154(4) 0.0281(9) Uani 1 1 d . . . . .
C6 C -0.1552(4) 0.3068(4) 0.2333(4) 0.0297(9) Uani 1 1 d . . . . .
H6 H -0.199103 0.232365 0.209335 0.036 Uiso 1 1 calc R . . . .
C7 C -0.0754(4) 0.3436(4) 0.1844(4) 0.0281(9) Uani 1 1 d . . . . .
H7 H -0.066370 0.292719 0.129219 0.034 Uiso 1 1 calc R . . . .
C8 C -0.0101(4) 0.4538(3) 0.2165(3) 0.0213(8) Uani 1 1 d . . . . .
C9 C -0.0231(4) 0.5292(3) 0.3038(3) 0.0221(8) Uani 1 1 d . . . . .
C10 C 0.1461(4) 0.9442(4) 0.3251(3) 0.0261(8) Uani 1 1 d . . . . .
H10 H 0.206376 0.943265 0.389585 0.031 Uiso 1 1 calc R . . . .
C11 C 0.1051(4) 1.0428(4) 0.3195(4) 0.0292(9) Uani 1 1 d . . . . .
H11 H 0.137179 1.104833 0.379991 0.035 Uiso 1 1 calc R . . . .
C12 C 0.0178(4) 1.0469(4) 0.2247(4) 0.0286(9) Uani 1 1 d . . . . .
H12 H -0.008429 1.112101 0.219973 0.034 Uiso 1 1 calc R . . . .
C13 C -0.0318(4) 0.9514(3) 0.1343(3) 0.0242(8) Uani 1 1 d . . . . .
C14 C -0.1209(4) 0.9440(3) 0.0315(4) 0.0257(8) Uani 1 1 d . . . . .
C15 C -0.1609(4) 0.8486(4) -0.0526(3) 0.0256(8) Uani 1 1 d . . . . .
H15 H -0.216876 0.847311 -0.120354 0.031 Uiso 1 1 calc R . . . .
C16 C -0.1184(4) 0.7524(3) -0.0381(3) 0.0244(8) Uani 1 1 d . . . . .
H16 H -0.147633 0.687802 -0.095879 0.029 Uiso 1 1 calc R . . . .
C17 C -0.0339(4) 0.7532(3) 0.0609(3) 0.0224(8) Uani 1 1 d . . . . .
C18 C 0.0133(3) 0.8550(3) 0.1472(3) 0.0212(8) Uani 1 1 d . . . . .
C19 C 0.3834(4) 0.5145(3) 0.2638(3) 0.0244(8) Uani 1 1 d . . . . .
H19 H 0.331333 0.471780 0.193899 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4887(4) 0.4806(4) 0.3175(3) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.504884 0.416221 0.283709 0.031 Uiso 1 1 calc R . . . .
C21 C 0.5673(4) 0.5431(4) 0.4199(3) 0.0253(8) Uani 1 1 d . . . . .
H21 H 0.636388 0.520626 0.456593 0.030 Uiso 1 1 calc R . . . .
C22 C 0.5428(3) 0.6417(3) 0.4693(3) 0.0219(8) Uani 1 1 d . . . . .
C23 C 0.6182(4) 0.7152(4) 0.5738(3) 0.0243(8) Uani 1 1 d . . . . .
C24 C 0.5861(4) 0.8089(4) 0.6151(3) 0.0269(9) Uani 1 1 d . . . . .
H24 H 0.636289 0.855323 0.684042 0.032 Uiso 1 1 calc R . . . .
C25 C 0.4782(4) 0.8364(3) 0.5551(3) 0.0247(8) Uani 1 1 d . . . . .
H25 H 0.459453 0.901350 0.584392 0.030 Uiso 1 1 calc R . . . .
C26 C 0.3995(4) 0.7678(3) 0.4528(3) 0.0219(8) Uani 1 1 d . . . . .
C27 C 0.4340(3) 0.6699(3) 0.4106(3) 0.0200(7) Uani 1 1 d . . . . .
C28 C 0.3815(4) 0.8922(4) 0.2170(3) 0.0272(9) Uani 1 1 d . . . . .
H28 H 0.366889 0.932039 0.275118 0.033 Uiso 1 1 calc R . . . .
C29 C 0.4671(4) 0.9480(4) 0.1829(4) 0.0323(9) Uani 1 1 d . . . . .
H29 H 0.506194 1.023148 0.216919 0.039 Uiso 1 1 calc R . . . .
C30 C 0.4923(4) 0.8904(4) 0.0988(4) 0.0348(10) Uani 1 1 d . . . . .
H30 H 0.548365 0.926066 0.074865 0.042 Uiso 1 1 calc R . . . .
C31 C 0.4318(4) 0.7761(4) 0.0491(4) 0.0303(9) Uani 1 1 d . . . . .
C32 C 0.4524(4) 0.7052(5) -0.0356(4) 0.0390(11) Uani 1 1 d . . . . .
C33 C 0.3931(4) 0.5949(4) -0.0769(4) 0.0375(11) Uani 1 1 d . . . . .
H33 H 0.410247 0.550476 -0.130954 0.045 Uiso 1 1 calc R . . . .
C34 C 0.3059(4) 0.5466(4) -0.0393(4) 0.0317(9) Uani 1 1 d . . . . .
H34 H 0.267117 0.470830 -0.067891 0.038 Uiso 1 1 calc R . . . .
C35 C 0.2783(3) 0.6125(3) 0.0404(3) 0.0223(8) Uani 1 1 d . . . . .
C36 C 0.3449(4) 0.7269(4) 0.0870(3) 0.0229(8) Uani 1 1 d . . . . .
C37 C 0.7899(10) 0.8807(11) 0.3335(11) 0.051(3) Uani 0.5 1 d . . . . .
H37 H 0.869757 0.876966 0.383007 0.062 Uiso 0.5 1 calc R . . A .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0035 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'
Cl Cl 0.1488 0.1603 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3478 0.7328 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0065 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0116 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.2103 5.8004 '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 Yb1 Mn1 43.14(7) . . ?
O1 Yb1 O4 66.82(10) . . ?
O1 Yb1 N1 67.26(11) . . ?
O1 Yb1 N2 129.13(10) . . ?
O1 Yb1 N3 86.45(11) . . ?
O1 Yb1 N4 134.12(10) . . ?
O1 Yb1 C17 92.79(10) . . ?
O1 Yb1 C26 121.43(11) . . ?
O2 Yb1 Mn1 41.21(7) . . ?
O2 Yb1 O1 74.05(11) . . ?
O2 Yb1 O4 72.38(10) . . ?
O2 Yb1 N1 91.04(11) . . ?
O2 Yb1 N2 66.87(11) . . ?
O2 Yb1 N3 147.93(11) . . ?
O2 Yb1 N4 94.38(11) . . ?
O2 Yb1 C17 20.04(10) . . ?
O2 Yb1 C26 162.20(10) . . ?
O3 Yb1 Mn1 175.80(7) . . ?
O3 Yb1 O1 132.81(11) . . ?
O3 Yb1 O2 142.11(10) . . ?
O3 Yb1 O4 137.43(10) . . ?
O3 Yb1 N1 80.40(11) . . ?
O3 Yb1 N2 75.38(11) . . ?
O3 Yb1 N3 69.16(11) . . ?
O3 Yb1 N4 82.64(11) . . ?
O3 Yb1 C17 122.71(10) . . ?
O3 Yb1 C26 20.60(10) . . ?
O4 Yb1 Mn1 42.54(7) . . ?
O4 Yb1 N1 133.85(11) . . ?
O4 Yb1 N2 125.59(11) . . ?
O4 Yb1 N3 76.63(11) . . ?
O4 Yb1 N4 67.37(11) . . ?
O4 Yb1 C17 86.00(10) . . ?
O4 Yb1 C26 120.25(10) . . ?
N1 Yb1 Mn1 97.57(8) . . ?
N1 Yb1 N2 81.91(12) . . ?
N1 Yb1 C17 91.91(11) . . ?
N1 Yb1 C26 87.83(11) . . ?
N2 Yb1 Mn1 108.07(8) . . ?
N2 Yb1 C17 47.37(11) . . ?
N2 Yb1 C26 95.41(11) . . ?
N3 Yb1 Mn1 108.03(8) . . ?
N3 Yb1 N1 104.80(11) . . ?
N3 Yb1 N2 141.95(11) . . ?
N3 Yb1 N4 81.01(11) . . ?
N3 Yb1 C17 161.43(11) . . ?
N3 Yb1 C26 48.55(11) . . ?
N4 Yb1 Mn1 100.15(8) . . ?
N4 Yb1 N1 158.59(11) . . ?
N4 Yb1 N2 81.23(11) . . ?
N4 Yb1 C17 86.32(11) . . ?
N4 Yb1 C26 80.72(11) . . ?
C17 Yb1 Mn1 60.86(8) . . ?
C26 Yb1 Mn1 156.41(8) . . ?
C26 Yb1 C17 142.23(10) . . ?
Yb1 Mn1 Yb1 180.0 . 2_565 ?
O1 Mn1 Yb1 134.40(7) 2_565 . ?
O1 Mn1 Yb1 134.41(7) . 2_565 ?
O1 Mn1 Yb1 45.59(7) 2_565 2_565 ?
O1 Mn1 Yb1 45.59(7) . . ?
O1 Mn1 O1 180.0 . 2_565 ?
O2 Mn1 Yb1 44.48(8) . . ?
O2 Mn1 Yb1 44.48(8) 2_565 2_565 ?
O2 Mn1 Yb1 135.52(8) . 2_565 ?
O2 Mn1 Yb1 135.52(8) 2_565 . ?
O2 Mn1 O1 101.22(11) 2_565 . ?
O2 Mn1 O1 101.22(11) . 2_565 ?
O2 Mn1 O1 78.78(11) 2_565 2_565 ?
O2 Mn1 O1 78.78(11) . . ?
O2 Mn1 O2 180.0 2_565 . ?
O2 Mn1 O4 77.76(11) 2_565 2_565 ?
O2 Mn1 O4 77.76(11) . . ?
O2 Mn1 O4 102.24(11) 2_565 . ?
O2 Mn1 O4 102.24(11) . 2_565 ?
O4 Mn1 Yb1 134.08(8) 2_565 . ?
O4 Mn1 Yb1 45.92(7) 2_565 2_565 ?
O4 Mn1 Yb1 134.08(8) . 2_565 ?
O4 Mn1 Yb1 45.92(8) . . ?
O4 Mn1 O1 109.09(11) . 2_565 ?
O4 Mn1 O1 109.09(11) 2_565 . ?
O4 Mn1 O1 70.91(11) . . ?
O4 Mn1 O1 70.91(11) 2_565 2_565 ?
O4 Mn1 O4 180.0 . 2_565 ?
Mn1 O1 Yb1 91.26(11) . . ?
C8 O1 Yb1 122.9(2) . . ?
C8 O1 Mn1 123.3(2) . . ?
Mn1 O2 Yb1 94.31(11) . . ?
C17 O2 Yb1 124.0(2) . . ?
C17 O2 Mn1 139.7(3) . . ?
C26 O3 Yb1 122.7(2) . . ?
Mn1 O4 Yb1 91.54(11) . . ?
C35 O4 Yb1 122.1(2) . . ?
C35 O4 Mn1 132.4(2) . . ?
C1 N1 Yb1 126.1(3) . . ?
C1 N1 C9 118.4(4) . . ?
C9 N1 Yb1 115.5(3) . . ?
C10 N2 Yb1 127.2(3) . . ?
C10 N2 C18 118.4(3) . . ?
C18 N2 Yb1 114.2(2) . . ?
C19 N3 Yb1 127.7(3) . . ?
C19 N3 C27 118.7(3) . . ?
C27 N3 Yb1 113.5(2) . . ?
C28 N4 Yb1 126.5(3) . . ?
C28 N4 C36 118.0(4) . . ?
C36 N4 Yb1 115.3(3) . . ?
N1 C1 C2 122.7(4) . . ?
C3 C2 C1 119.8(4) . . ?
C2 C3 C4 119.7(4) . . ?
C3 C4 C9 116.8(4) . . ?
C5 C4 C3 125.9(4) . . ?
C5 C4 C9 117.4(4) . . ?
C4 C5 Cl1 119.6(3) . . ?
C6 C5 Cl1 119.1(4) . . ?
C6 C5 C4 121.3(4) . . ?
C5 C6 C7 120.7(4) . . ?
C8 C7 C6 121.4(4) . . ?
O1 C8 C7 123.7(4) . . ?
O1 C8 C9 118.3(4) . . ?
C7 C8 C9 117.9(4) . . ?
N1 C9 C4 122.6(4) . . ?
N1 C9 C8 116.1(4) . . ?
C4 C9 C8 121.3(4) . . ?
N2 C10 C11 122.5(4) . . ?
C12 C11 C10 119.8(4) . . ?
C11 C12 C13 119.5(4) . . ?
C12 C13 C14 125.6(4) . . ?
C12 C13 C18 117.1(4) . . ?
C14 C13 C18 117.3(4) . . ?
C13 C14 Cl2 119.5(3) . . ?
C15 C14 Cl2 119.1(3) . . ?
C15 C14 C13 121.4(4) . . ?
C14 C15 C16 120.9(4) . . ?
C17 C16 C15 120.5(4) . . ?
O2 C17 Yb1 35.94(17) . . ?
O2 C17 C16 124.3(4) . . ?
O2 C17 C18 117.0(3) . . ?
C16 C17 Yb1 157.9(3) . . ?
C16 C17 C18 118.7(4) . . ?
C18 C17 Yb1 81.9(2) . . ?
N2 C18 C13 122.7(4) . . ?
N2 C18 C17 116.2(3) . . ?
C13 C18 C17 121.1(4) . . ?
N3 C19 C20 122.7(4) . . ?
C21 C20 C19 119.5(4) . . ?
C20 C21 C22 119.6(4) . . ?
C21 C22 C23 125.2(4) . . ?
C21 C22 C27 117.6(4) . . ?
C27 C22 C23 117.1(4) . . ?
C22 C23 Cl3 118.8(3) . . ?
C24 C23 Cl3 120.4(3) . . ?
C24 C23 C22 120.8(4) . . ?
C23 C24 C25 121.3(4) . . ?
C26 C25 C24 121.0(4) . . ?
O3 C26 Yb1 36.74(17) . . ?
O3 C26 C25 123.9(4) . . ?
O3 C26 C27 118.9(3) . . ?
C25 C26 Yb1 160.6(3) . . ?
C25 C26 C27 117.2(4) . . ?
C27 C26 Yb1 82.2(2) . . ?
N3 C27 C22 121.7(4) . . ?
N3 C27 C26 115.7(3) . . ?
C22 C27 C26 122.6(4) . . ?
N4 C28 C29 123.7(4) . . ?
C30 C29 C28 119.3(4) . . ?
C29 C30 C31 119.0(4) . . ?
C30 C31 C32 125.1(4) . . ?
C30 C31 C36 118.0(4) . . ?
C36 C31 C32 116.9(4) . . ?
C31 C32 Cl4 118.1(4) . . ?
C33 C32 Cl4 120.3(4) . . ?
C33 C32 C31 121.6(4) . . ?
C32 C33 C34 121.3(4) . . ?
C35 C34 C33 119.9(4) . . ?
O4 C35 C34 123.2(4) . . ?
O4 C35 C36 118.3(3) . . ?
C34 C35 C36 118.5(4) . . ?
N4 C36 C31 122.0(4) . . ?
N4 C36 C35 116.3(4) . . ?
C31 C36 C35 121.7(4) . . ?
Cl5 C37 Cl6A 113.1(8) . . ?
Cl5 C37 Cl7A 115.7(6) . . ?
Cl6A C37 Cl7A 104.7(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
Yb1 Mn1 3.2225(17) . ?
Yb1 O1 2.303(3) . ?
Yb1 O2 2.264(3) . ?
Yb1 O3 2.223(3) . ?
Yb1 O4 2.316(3) . ?
Yb1 N1 2.493(4) . ?
Yb1 N2 2.509(3) . ?
Yb1 N3 2.457(3) . ?
Yb1 N4 2.483(3) . ?
Yb1 C17 3.198(4) . ?
Yb1 C26 3.129(4) . ?
Mn1 O1 2.204(3) 2_565 ?
Mn1 O1 2.204(3) . ?
Mn1 O2 2.129(3) 2_565 ?
Mn1 O2 2.129(3) . ?
Mn1 O4 2.180(3) 2_565 ?
Mn1 O4 2.179(3) . ?
Cl1 C5 1.751(4) . ?
Cl2 C14 1.741(4) . ?
Cl3 C23 1.756(4) . ?
Cl4 C32 1.744(5) . ?
Cl5 C37 1.639(15) . ?
Cl6A C37 1.762(10) . ?
Cl7A C37 1.819(13) . ?
O1 C8 1.324(5) . ?
O2 C17 1.322(5) . ?
O3 C26 1.308(5) . ?
O4 C35 1.322(5) . ?
N1 C1 1.327(5) . ?
N1 C9 1.370(6) . ?
N2 C10 1.326(5) . ?
N2 C18 1.368(5) . ?
N3 C19 1.326(5) . ?
N3 C27 1.375(5) . ?
N4 C28 1.321(6) . ?
N4 C36 1.375(5) . ?
C1 C2 1.409(6) . ?
C2 C3 1.366(7) . ?
C3 C4 1.421(6) . ?
C4 C5 1.418(6) . ?
C4 C9 1.424(6) . ?
C5 C6 1.363(7) . ?
C6 C7 1.404(6) . ?
C7 C8 1.381(6) . ?
C8 C9 1.429(5) . ?
C10 C11 1.410(6) . ?
C11 C12 1.371(6) . ?
C12 C13 1.410(6) . ?
C13 C14 1.413(6) . ?
C13 C18 1.421(5) . ?
C14 C15 1.368(6) . ?
C15 C16 1.409(6) . ?
C16 C17 1.377(6) . ?
C17 C18 1.432(5) . ?
C19 C20 1.406(6) . ?
C20 C21 1.369(6) . ?
C21 C22 1.410(6) . ?
C22 C23 1.422(6) . ?
C22 C27 1.420(5) . ?
C23 C24 1.370(6) . ?
C24 C25 1.413(6) . ?
C25 C26 1.391(6) . ?
C26 C27 1.432(5) . ?
C28 C29 1.404(6) . ?
C29 C30 1.373(7) . ?
C30 C31 1.413(7) . ?
C31 C32 1.422(6) . ?
C31 C36 1.418(6) . ?
C32 C33 1.360(7) . ?
C33 C34 1.413(7) . ?
C34 C35 1.390(6) . ?
C35 C36 1.428(6) . ?
