#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249618.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_7249618
loop_
_publ_author_name
'Shen, Yue'
'Jin, Jiu-Zeng'
'Yang, Zhen-Yu'
'Zhao, Jie'
'Liu, Bin-Qiu'
'Zhang, Ju-Wen'
_publ_section_title
;
 Syntheses and properties of two pH-directed types of cobalt--lanthanoid
 heterometallic complexes constructed from 2,5-dichlorobenzoate and
 1,10-phenanthroline
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              6873
_journal_page_last               6882
_journal_paper_doi               10.1039/D4CE00886C
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C94 H46 Cl20 Co2 N4 O20 Yb2'
_chemical_formula_sum            'C94 H46 Cl20 Co2 N4 O20 Yb2'
_chemical_formula_weight         2724.29
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-01-25
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6403)
;
_audit_update_record
;
2022-07-08 deposited with the CCDC.	2024-11-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.317(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6555(18)
_cell_length_b                   27.197(3)
_cell_length_c                   14.1467(18)
_cell_measurement_reflns_used    9807
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      31.57
_cell_measurement_theta_min      2.36
_cell_volume                     5015.8(11)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            41719
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.659
_diffrn_reflns_theta_min         1.497
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.776
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.804
_exptl_crystal_F_000             2664
_refine_diff_density_max         1.673
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         16519
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0497
_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)+(0.0181P)²+12.4549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0940
_refine_ls_wR_factor_ref         0.1013
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12863
_reflns_number_total             16519
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC7
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249618
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C24(H24), C34(H34), C38(H38), C42(H42), C44(H44), C47(H47), C3(H3),
 C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C17(H17), C9(H9),
 C37(H37), C39(H39), C5(H5), C41(H41), C43(H43), C11(H11), C23(H23)
;
_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
Yb1 Yb 0.57689(2) 0.56202(2) 0.52170(2) 0.02172(4) Uani 1 1 d . . . . .
Co1 Co 0.74115(5) 0.68390(2) 0.61388(5) 0.03790(14) Uani 1 1 d . . . . .
Cl03 Cl 0.80637(11) 0.59063(6) 0.93575(11) 0.0618(4) Uani 1 1 d . . . . .
Cl04 Cl 0.89044(12) 0.49582(6) 0.58226(14) 0.0723(4) Uani 1 1 d . . . . .
Cl05 Cl 0.16730(12) 0.65161(7) 0.28983(13) 0.0772(5) Uani 1 1 d . . . . .
Cl06 Cl 0.45749(13) 0.48376(7) 0.83808(12) 0.0746(5) Uani 1 1 d . . . . .
Cl07 Cl 0.80037(16) 0.48114(7) 0.24183(14) 0.0864(6) Uani 1 1 d . . . . .
Cl08 Cl 0.47954(16) 0.79929(6) 0.55063(17) 0.0946(7) Uani 1 1 d . . . . .
Cl09 Cl 0.80239(18) 0.29487(6) 0.36883(16) 0.0891(6) Uani 1 1 d . . . . .
Cl0A Cl 0.86752(16) 0.70319(7) 0.34248(18) 0.0920(7) Uani 1 1 d . . . . .
Cl0B Cl 0.92028(15) 0.45538(11) 0.89750(18) 0.1214(9) Uani 1 1 d . . . . .
Cl0C Cl 0.34811(18) 0.63619(14) 0.8725(2) 0.1449(12) Uani 1 1 d . . . . .
O1 O 0.5844(2) 0.42901(10) 0.4646(3) 0.0415(8) Uani 1 1 d . . . . .
O4 O 0.6706(2) 0.49946(10) 0.4863(3) 0.0410(8) Uani 1 1 d . . . . .
O6 O 0.6061(3) 0.71613(12) 0.5456(3) 0.0490(9) Uani 1 1 d . . . . .
O8 O 0.5424(3) 0.64287(11) 0.5109(3) 0.0506(9) Uani 1 1 d . . . . .
O10 O 0.5497(2) 0.49297(10) 0.6044(2) 0.0343(6) Uani 1 1 d . . . . .
O5 O 0.6486(3) 0.58294(12) 0.6806(2) 0.0449(8) Uani 1 1 d . . . . .
O3 O 0.4880(3) 0.42723(12) 0.6511(2) 0.0479(9) Uani 1 1 d . . . . .
O7 O 0.7177(3) 0.59665(11) 0.4958(3) 0.0417(8) Uani 1 1 d . . . . .
O2 O 0.6917(3) 0.65967(13) 0.7260(3) 0.0503(9) Uani 1 1 d . . . . .
O9 O 0.7871(3) 0.66854(12) 0.4947(3) 0.0530(9) Uani 1 1 d . . . . .
N1 N 0.8206(3) 0.74946(13) 0.6499(3) 0.0398(9) Uani 1 1 d . . . . .
C1 C 0.7977(3) 0.61136(17) 0.3721(3) 0.0364(9) Uani 1 1 d . . . . .
N2 N 0.8873(3) 0.65914(16) 0.7059(4) 0.0493(10) Uani 1 1 d . . . . .
C4 C 0.7588(3) 0.42587(15) 0.4741(3) 0.0322(9) Uani 1 1 d . . . . .
C6 C 0.6631(3) 0.45405(14) 0.4756(3) 0.0311(8) Uani 1 1 d . . . . .
C8 C 0.5469(3) 0.46319(14) 0.6699(3) 0.0282(8) Uani 1 1 d . . . . .
C10 C 0.7832(3) 0.56207(19) 0.3451(3) 0.0410(10) Uani 1 1 d . . . . .
H10 H 0.749340 0.541591 0.377764 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8586(4) 0.44212(18) 0.5144(4) 0.0424(10) Uani 1 1 d . . . . .
C14 C 0.9531(4) 0.6967(2) 0.7405(4) 0.0474(12) Uani 1 1 d . . . . .
C16 C 0.5329(3) 0.68787(14) 0.5113(3) 0.0328(9) Uani 1 1 d . . . . .
C18 C 0.6164(4) 0.61456(17) 0.8237(3) 0.0387(10) Uani 1 1 d . . . . .
C20 C 0.6199(3) 0.46824(14) 0.7721(3) 0.0313(8) Uani 1 1 d . . . . .
C22 C 0.9183(4) 0.74461(19) 0.7076(4) 0.0432(11) Uani 1 1 d . . . . .
C24 C 0.7434(4) 0.38023(16) 0.4295(4) 0.0379(10) Uani 1 1 d . . . . .
H24 H 0.677060 0.368184 0.403458 0.046 Uiso 1 1 calc R U . . .
C26 C 0.5860(4) 0.47425(17) 0.8543(3) 0.0422(10) Uani 1 1 d . . . . .
C28 C 0.7642(3) 0.62694(15) 0.4598(3) 0.0297(8) Uani 1 1 d . . . . .
C30 C 0.6781(4) 0.60350(17) 0.9180(4) 0.0414(10) Uani 1 1 d . . . . .
C32 C 0.3974(4) 0.75634(19) 0.4768(4) 0.0526(13) Uani 1 1 d . . . . .
C34 C 0.3549(3) 0.67720(17) 0.4073(4) 0.0391(10) Uani 1 1 d . . . . .
H34 H 0.372955 0.644838 0.399182 0.047 Uiso 1 1 calc R U . . .
C36 C 0.6562(3) 0.61896(17) 0.7365(3) 0.0356(9) Uani 1 1 d . . . . .
C38 C 0.7237(4) 0.46338(19) 0.7863(4) 0.0436(11) Uani 1 1 d . . . . .
H38 H 0.748323 0.460612 0.731918 0.052 Uiso 1 1 calc R U . . .
C40 C 0.8253(5) 0.35239(19) 0.4230(4) 0.0510(13) Uani 1 1 d . . . . .
C42 C 0.6546(5) 0.4741(2) 0.9486(4) 0.0562(14) Uani 1 1 d . . . . .
H42 H 0.631067 0.478287 1.003336 0.067 Uiso 1 1 calc R U . . .
C44 C 0.5146(4) 0.6242(3) 0.8120(4) 0.0640(17) Uani 1 1 d . . . . .
H44 H 0.471100 0.631049 0.749030 0.077 Uiso 1 1 calc R U . . .
C46 C 1.0517(4) 0.6898(3) 0.8056(4) 0.0676(18) Uani 1 1 d . . . . .
C47 C 0.9397(4) 0.4139(2) 0.5055(5) 0.0595(15) Uani 1 1 d . . . . .
H47 H 1.006419 0.425379 0.531614 0.071 Uiso 1 1 calc R U . . .
C3 C 0.2989(6) 0.7716(2) 0.4292(6) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.280043 0.803907 0.436424 0.099 Uiso 1 1 calc R U . . .
C25 C 0.8450(4) 0.6414(2) 0.3188(4) 0.0528(14) Uani 1 1 d . . . . .
C13 C 0.7849(5) 0.79341(17) 0.6181(4) 0.0525(13) Uani 1 1 d . . . . .
H13 H 0.717530 0.796683 0.578056 0.063 Uiso 1 1 calc R U . . .
C27 C 0.7564(5) 0.4677(2) 0.9614(4) 0.0597(15) Uani 1 1 d . . . . .
H27 H 0.802238 0.466806 1.024865 0.072 Uiso 1 1 calc R U . . .
C7 C 0.6400(5) 0.6029(2) 0.9972(4) 0.0653(17) Uani 1 1 d . . . . .
H7 H 0.682699 0.595278 1.060110 0.078 Uiso 1 1 calc R U . . .
C29 C 1.1160(5) 0.7314(4) 0.8359(5) 0.089(3) Uani 1 1 d . . . . .
H29 H 1.181178 0.727301 0.880214 0.107 Uiso 1 1 calc R U . . .
C15 C 0.8478(6) 0.8357(2) 0.6439(5) 0.0681(19) Uani 1 1 d . . . . .
H15 H 0.821924 0.866536 0.620588 0.082 Uiso 1 1 calc R U . . .
C31 C 0.9231(5) 0.3695(2) 0.4593(5) 0.0637(17) Uani 1 1 d . . . . .
H31 H 0.977965 0.351024 0.452461 0.076 Uiso 1 1 calc R U . . .
C2 C 0.7915(4) 0.4626(2) 0.8809(4) 0.0553(14) Uani 1 1 d . . . . .
C33 C 0.8182(4) 0.5431(2) 0.2709(4) 0.0555(14) Uani 1 1 d . . . . .
C17 C 0.2281(5) 0.7399(3) 0.3713(6) 0.077(2) Uani 1 1 d . . . . .
H17 H 0.161781 0.750558 0.339433 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4286(4) 0.70880(16) 0.4659(4) 0.0382(10) Uani 1 1 d . . . . .
C9 C 0.8792(5) 0.6212(3) 0.2434(5) 0.077(2) Uani 1 1 d . . . . .
H9 H 0.911181 0.641287 0.208285 0.092 Uiso 1 1 calc R U . . .
C37 C 0.9174(5) 0.6144(2) 0.7373(6) 0.0699(18) Uani 1 1 d . . . . .
H37 H 0.872295 0.588430 0.714003 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2559(4) 0.6926(2) 0.3608(4) 0.0485(12) Uani 1 1 d . . . . .
C39 C 0.9452(6) 0.8311(2) 0.7024(5) 0.075(2) Uani 1 1 d . . . . .
H39 H 0.986581 0.858802 0.719889 0.090 Uiso 1 1 calc R U . . .
C5 C 0.8663(5) 0.5728(3) 0.2208(5) 0.074(2) Uani 1 1 d . . . . .
H5 H 0.890241 0.559817 0.171072 0.088 Uiso 1 1 calc R U . . .
C41 C 1.0847(5) 0.7762(3) 0.8021(5) 0.082(2) Uani 1 1 d . . . . .
H41 H 1.129776 0.802453 0.821636 0.098 Uiso 1 1 calc R U . . .
C21 C 0.9842(5) 0.7851(2) 0.7369(4) 0.0598(17) Uani 1 1 d . . . . .
C43 C 0.5387(6) 0.6136(3) 0.9834(5) 0.075(2) Uani 1 1 d . . . . .
H43 H 0.512746 0.613714 1.037157 0.090 Uiso 1 1 calc R U . . .
C11 C 1.0793(6) 0.6414(4) 0.8375(6) 0.092(3) Uani 1 1 d . . . . .
H11 H 1.143220 0.635031 0.882243 0.110 Uiso 1 1 calc R U . . .
C45 C 0.4756(5) 0.6240(3) 0.8909(5) 0.0731(19) Uani 1 1 d . . . . .
C23 C 1.0123(6) 0.6040(3) 0.8028(7) 0.092(3) Uani 1 1 d . . . . .
H23 H 1.030137 0.571828 0.822919 0.110 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 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
Yb Yb -0.3850 5.5486 '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 O10 69.71(11) 3_666 3_666 ?
O1 Yb1 O10 74.81(11) 3_666 . ?
O1 Yb1 O3 90.02(13) 3_666 3_666 ?
O4 Yb1 O1 136.07(10) . 3_666 ?
O4 Yb1 O10 71.81(11) . . ?
O4 Yb1 O10 73.56(11) . 3_666 ?
O4 Yb1 O3 85.79(13) . 3_666 ?
O8 Yb1 O1 73.31(12) . 3_666 ?
O8 Yb1 O4 147.00(12) . . ?
O8 Yb1 O10 116.10(11) . 3_666 ?
O8 Yb1 O10 140.56(13) . . ?
O8 Yb1 O3 78.54(13) . 3_666 ?
O8 Yb1 O7 75.67(12) . . ?
O10 Yb1 O10 72.54(11) . 3_666 ?
O10 Yb1 O3 124.11(10) . 3_666 ?
O5 Yb1 O1 91.87(13) . 3_666 ?
O5 Yb1 O4 107.73(13) . . ?
O5 Yb1 O8 80.79(13) . . ?
O5 Yb1 O10 77.63(11) . . ?
O5 Yb1 O10 148.07(11) . 3_666 ?
O5 Yb1 O3 157.75(12) . 3_666 ?
O5 Yb1 O7 85.30(13) . . ?
O3 Yb1 O10 51.93(9) 3_666 3_666 ?
O7 Yb1 O1 148.91(11) . 3_666 ?
O7 Yb1 O4 73.44(10) . . ?
O7 Yb1 O10 123.98(11) . 3_666 ?
O7 Yb1 O10 133.99(12) . . ?
O7 Yb1 O3 81.72(13) . 3_666 ?
O6 Co1 O2 92.66(16) . . ?
O6 Co1 N1 94.66(15) . . ?
O6 Co1 N2 170.04(16) . . ?
O2 Co1 N1 111.24(14) . . ?
O2 Co1 N2 83.59(16) . . ?
O9 Co1 O6 99.10(17) . . ?
O9 Co1 O2 148.81(14) . . ?
O9 Co1 N1 96.55(14) . . ?
O9 Co1 N2 88.72(17) . . ?
N1 Co1 N2 78.23(17) . . ?
C6 O1 Yb1 138.8(3) . 3_666 ?
C6 O4 Yb1 137.6(3) . . ?
C16 O6 Co1 115.8(3) . . ?
C16 O8 Yb1 173.8(3) . . ?
Yb1 O10 Yb1 107.46(11) . 3_666 ?
C8 O10 Yb1 163.5(3) . . ?
C8 O10 Yb1 88.6(2) . 3_666 ?
C36 O5 Yb1 140.0(3) . . ?
C8 O3 Yb1 98.3(2) . 3_666 ?
C28 O7 Yb1 155.0(3) . . ?
C36 O2 Co1 128.6(3) . . ?
C28 O9 Co1 114.8(3) . . ?
C22 N1 Co1 114.6(3) . . ?
C13 N1 Co1 125.7(4) . . ?
C13 N1 C22 119.6(4) . . ?
C10 C1 C28 116.4(4) . . ?
C10 C1 C25 117.8(4) . . ?
C25 C1 C28 125.7(5) . . ?
C14 N2 Co1 112.4(3) . . ?
C37 N2 Co1 129.5(4) . . ?
C37 N2 C14 117.9(6) . . ?
C12 C4 C6 125.3(4) . . ?
C24 C4 C6 116.4(4) . . ?
C24 C4 C12 118.2(4) . . ?
O1 C6 O4 126.6(4) . . ?
O1 C6 C4 115.9(4) . . ?
O4 C6 C4 117.5(4) . . ?
O10 C8 Yb1 65.3(2) . 3_666 ?
O10 C8 O3 121.0(4) . . ?
O10 C8 C20 120.1(4) . . ?
O3 C8 Yb1 55.8(2) . 3_666 ?
O3 C8 C20 118.7(3) . . ?
C20 C8 Yb1 170.5(3) . 3_666 ?
C1 C10 H10 119.4 . . ?
C33 C10 C1 121.1(5) . . ?
C33 C10 H10 119.4 . . ?
C4 C12 Cl04 123.5(3) . . ?
C4 C12 C47 120.1(5) . . ?
C47 C12 Cl04 116.3(4) . . ?
N2 C14 C22 117.0(5) . . ?
N2 C14 C46 122.9(6) . . ?
C46 C14 C22 120.1(6) . . ?
O6 C16 C35 119.2(4) . . ?
O8 C16 O6 123.0(4) . . ?
O8 C16 C35 117.8(4) . . ?
C30 C18 C36 123.2(4) . . ?
C44 C18 C30 117.5(4) . . ?
C44 C18 C36 119.2(4) . . ?
C26 C20 C8 121.9(4) . . ?
C38 C20 C8 119.5(4) . . ?
C38 C20 C26 118.4(4) . . ?
N1 C22 C14 117.6(4) . . ?
N1 C22 C21 122.3(5) . . ?
C21 C22 C14 120.1(5) . . ?
C4 C24 H24 119.7 . . ?
C40 C24 C4 120.6(5) . . ?
C40 C24 H24 119.7 . . ?
C20 C26 Cl06 119.3(4) . . ?
C20 C26 C42 120.7(5) . . ?
C42 C26 Cl06 120.0(4) . . ?
O7 C28 C1 118.1(4) . . ?
O9 C28 O7 122.9(4) . . ?
O9 C28 C1 118.9(4) . . ?
C18 C30 Cl03 118.9(4) . . ?
C7 C30 Cl03 119.6(4) . . ?
C7 C30 C18 121.5(5) . . ?
C3 C32 Cl08 117.0(4) . . ?
C3 C32 C35 121.0(6) . . ?
C35 C32 Cl08 122.0(4) . . ?
C35 C34 H34 119.1 . . ?
C19 C34 H34 119.1 . . ?
C19 C34 C35 121.8(5) . . ?
O5 C36 C18 118.7(4) . . ?
O2 C36 O5 126.2(4) . . ?
O2 C36 C18 115.1(4) . . ?
C20 C38 H38 119.8 . . ?
C20 C38 C2 120.4(5) . . ?
C2 C38 H38 119.8 . . ?
C24 C40 Cl09 118.9(5) . . ?
C31 C40 Cl09 120.2(4) . . ?
C31 C40 C24 120.8(5) . . ?
C26 C42 H42 120.0 . . ?
C27 C42 C26 120.1(5) . . ?
C27 C42 H42 120.0 . . ?
C18 C44 H44 119.2 . . ?
C45 C44 C18 121.6(6) . . ?
C45 C44 H44 119.2 . . ?
C14 C46 C29 118.7(7) . . ?
C14 C46 C11 116.7(7) . . ?
C11 C46 C29 124.6(7) . . ?
C12 C47 H47 119.5 . . ?
C31 C47 C12 120.9(5) . . ?
C31 C47 H47 119.5 . . ?
C32 C3 H3 119.5 . . ?
C17 C3 C32 121.0(6) . . ?
C17 C3 H3 119.5 . . ?
C1 C25 Cl0A 123.4(4) . . ?
C1 C25 C9 119.8(6) . . ?
C9 C25 Cl0A 116.8(4) . . ?
N1 C13 H13 119.5 . . ?
N1 C13 C15 121.0(6) . . ?
C15 C13 H13 119.5 . . ?
C42 C27 H27 120.0 . . ?
C42 C27 C2 120.1(5) . . ?
C2 C27 H27 120.0 . . ?
C30 C7 H7 120.2 . . ?
C30 C7 C43 119.6(6) . . ?
C43 C7 H7 120.2 . . ?
C46 C29 H29 119.4 . . ?
C41 C29 C46 121.2(7) . . ?
C41 C29 H29 119.4 . . ?
C13 C15 H15 120.2 . . ?
C39 C15 C13 119.6(6) . . ?
C39 C15 H15 120.2 . . ?
C40 C31 H31 120.4 . . ?
C47 C31 C40 119.2(5) . . ?
C47 C31 H31 120.4 . . ?
C38 C2 Cl0B 119.9(5) . . ?
C27 C2 Cl0B 119.8(4) . . ?
C27 C2 C38 120.3(5) . . ?
C10 C33 Cl07 119.2(5) . . ?
C5 C33 Cl07 120.5(5) . . ?
C5 C33 C10 120.2(6) . . ?
C3 C17 H17 120.3 . . ?
C19 C17 C3 119.3(6) . . ?
C19 C17 H17 120.3 . . ?
C32 C35 C16 126.5(5) . . ?
C32 C35 C34 116.8(5) . . ?
C34 C35 C16 116.7(4) . . ?
C25 C9 H9 119.6 . . ?
C5 C9 C25 120.8(5) . . ?
C5 C9 H9 119.6 . . ?
N2 C37 H37 118.3 . . ?
N2 C37 C23 123.5(7) . . ?
C23 C37 H37 118.3 . . ?
C34 C19 Cl05 119.8(4) . . ?
C17 C19 Cl05 120.2(5) . . ?
C17 C19 C34 120.1(6) . . ?
C15 C39 H39 119.8 . . ?
C15 C39 C21 120.4(5) . . ?
C21 C39 H39 119.8 . . ?
C33 C5 H5 119.9 . . ?
C9 C5 C33 120.2(6) . . ?
C9 C5 H5 119.9 . . ?
C29 C41 H41 118.9 . . ?
C29 C41 C21 122.1(7) . . ?
C21 C41 H41 118.9 . . ?
C22 C21 C41 117.7(7) . . ?
C39 C21 C22 117.2(6) . . ?
C39 C21 C41 125.1(6) . . ?
C7 C43 H43 119.9 . . ?
C45 C43 C7 120.3(5) . . ?
C45 C43 H43 119.9 . . ?
C46 C11 H11 120.1 . . ?
C23 C11 C46 119.9(7) . . ?
C23 C11 H11 120.1 . . ?
C44 C45 Cl0C 119.8(5) . . ?
C43 C45 Cl0C 120.6(5) . . ?
C43 C45 C44 119.6(6) . . ?
C37 C23 H23 120.5 . . ?
C11 C23 C37 119.1(7) . . ?
C11 C23 H23 120.5 . . ?
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 O1 2.280(3) 3_666 ?
Yb1 O4 2.273(3) . ?
Yb1 O8 2.244(3) . ?
Yb1 O10 2.563(3) 3_666 ?
Yb1 O10 2.300(3) . ?
Yb1 O5 2.242(3) . ?
Yb1 O3 2.358(3) 3_666 ?
Yb1 O7 2.266(3) . ?
Co1 O6 2.011(4) . ?
Co1 O2 2.012(3) . ?
Co1 O9 2.010(4) . ?
Co1 N1 2.070(4) . ?
Co1 N2 2.141(5) . ?
Cl03 C30 1.730(5) . ?
Cl04 C12 1.731(5) . ?
Cl05 C19 1.731(6) . ?
Cl06 C26 1.720(5) . ?
Cl07 C33 1.735(7) . ?
Cl08 C32 1.736(6) . ?
Cl09 C40 1.729(6) . ?
Cl0A C25 1.723(6) . ?
Cl0B C2 1.714(6) . ?
Cl0C C45 1.714(7) . ?
O1 C6 1.243(5) . ?
O4 C6 1.245(5) . ?
O6 C16 1.239(5) . ?
O8 C16 1.231(5) . ?
O10 C8 1.240(4) . ?
O5 C36 1.244(5) . ?
O3 C8 1.244(5) . ?
O7 C28 1.239(5) . ?
O2 C36 1.235(5) . ?
O9 C28 1.237(5) . ?
N1 C22 1.348(6) . ?
N1 C13 1.318(6) . ?
C1 C10 1.392(7) . ?
C1 C28 1.505(6) . ?
C1 C25 1.394(6) . ?
N2 C14 1.352(7) . ?
N2 C37 1.319(7) . ?
C4 C6 1.521(5) . ?
C4 C12 1.383(6) . ?
C4 C24 1.380(6) . ?
C8 C20 1.498(6) . ?
C10 H10 0.9300 . ?
C10 C33 1.377(6) . ?
C12 C47 1.384(7) . ?
C14 C22 1.418(8) . ?
C14 C46 1.399(8) . ?
C16 C35 1.491(6) . ?
C18 C30 1.382(6) . ?
C18 C36 1.492(6) . ?
C18 C44 1.376(7) . ?
C20 C26 1.383(6) . ?
C20 C38 1.377(6) . ?
C22 C21 1.405(7) . ?
C24 H24 0.9300 . ?
C24 C40 1.376(6) . ?
C26 C42 1.384(7) . ?
C30 C7 1.369(7) . ?
C32 C3 1.378(8) . ?
C32 C35 1.384(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.393(7) . ?
C34 C19 1.381(6) . ?
C38 H38 0.9300 . ?
C38 C2 1.383(7) . ?
C40 C31 1.363(8) . ?
C42 H42 0.9300 . ?
C42 C27 1.358(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.373(8) . ?
C46 C29 1.418(11) . ?
C46 C11 1.405(11) . ?
C47 H47 0.9300 . ?
C47 C31 1.359(9) . ?
C3 H3 0.9300 . ?
C3 C17 1.370(10) . ?
C25 C9 1.398(9) . ?
C13 H13 0.9300 . ?
C13 C15 1.417(7) . ?
C27 H27 0.9300 . ?
C27 C2 1.367(8) . ?
C7 H7 0.9300 . ?
C7 C43 1.370(9) . ?
C29 H29 0.9300 . ?
C29 C41 1.332(11) . ?
C15 H15 0.9300 . ?
C15 C39 1.348(10) . ?
C31 H31 0.9300 . ?
C33 C5 1.365(9) . ?
C17 H17 0.9300 . ?
C17 C19 1.360(8) . ?
C9 H9 0.9300 . ?
C9 C5 1.353(10) . ?
C37 H37 0.9300 . ?
C37 C23 1.379(10) . ?
C39 H39 0.9300 . ?
C39 C21 1.389(10) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C21 1.428(10) . ?
C43 H43 0.9300 . ?
C43 C45 1.365(9) . ?
C11 H11 0.9300 . ?
C11 C23 1.359(12) . ?
C23 H23 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
Yb1 O1 C6 O4 -11.9(8) 3_666 . . . ?
Yb1 O1 C6 C4 169.1(3) 3_666 . . . ?
Yb1 O4 C6 O1 14.4(8) . . . . ?
Yb1 O4 C6 C4 -166.6(3) . . . . ?
Yb1 O10 C8 Yb1 166.4(10) . . . 3_666 ?
Yb1 O10 C8 O3 161.7(8) . . . . ?
Yb1 O10 C8 O3 -4.6(4) 3_666 . . . ?
Yb1 O10 C8 C20 -22.3(12) . . . . ?
Yb1 O10 C8 C20 171.3(3) 3_666 . . . ?
Yb1 O5 C36 O2 -57.9(8) . . . . ?
Yb1 O5 C36 C18 120.0(5) . . . . ?
Yb1 O3 C8 O10 5.1(5) 3_666 . . . ?
Yb1 O3 C8 C20 -170.9(3) 3_666 . . . ?
Yb1 O7 C28 O9 81.7(9) . . . . ?
Yb1 O7 C28 C1 -100.8(7) . . . . ?
Co1 O6 C16 O8 -6.0(6) . . . . ?
Co1 O6 C16 C35 175.7(3) . . . . ?
Co1 O2 C36 O5 4.1(8) . . . . ?
Co1 O2 C36 C18 -173.9(3) . . . . ?
Co1 O9 C28 O7 -0.9(6) . . . . ?
Co1 O9 C28 C1 -178.4(3) . . . . ?
Co1 N1 C22 C14 -3.3(5) . . . . ?
Co1 N1 C22 C21 178.2(3) . . . . ?
Co1 N1 C13 C15 -177.1(4) . . . . ?
Co1 N2 C14 C22 -3.1(5) . . . . ?
Co1 N2 C14 C46 177.2(4) . . . . ?
Co1 N2 C37 C23 -175.0(5) . . . . ?
Cl03 C30 C7 C43 179.3(5) . . . . ?
Cl04 C12 C47 C31 175.7(5) . . . . ?
Cl06 C26 C42 C27 -178.5(4) . . . . ?
Cl07 C33 C5 C9 179.5(5) . . . . ?
Cl08 C32 C3 C17 -178.5(6) . . . . ?
Cl08 C32 C35 C16 -1.4(7) . . . . ?
Cl08 C32 C35 C34 178.0(4) . . . . ?
Cl09 C40 C31 C47 -177.1(5) . . . . ?
Cl0A C25 C9 C5 178.9(6) . . . . ?
O6 C16 C35 C32 -16.1(7) . . . . ?
O6 C16 C35 C34 164.5(4) . . . . ?
O8 C16 C35 C32 165.4(5) . . . . ?
O8 C16 C35 C34 -14.0(6) . . . . ?
O10 C8 C20 C26 121.0(5) . . . . ?
O10 C8 C20 C38 -63.6(5) . . . . ?
O3 C8 C20 C26 -63.0(6) . . . . ?
O3 C8 C20 C38 112.4(5) . . . . ?
N1 C22 C21 C39 -1.2(7) . . . . ?
N1 C22 C21 C41 176.9(5) . . . . ?
N1 C13 C15 C39 -0.5(9) . . . . ?
C1 C10 C33 Cl07 178.8(4) . . . . ?
C1 C10 C33 C5 -1.3(8) . . . . ?
C1 C25 C9 C5 0.5(10) . . . . ?
N2 C14 C22 N1 4.3(6) . . . . ?
N2 C14 C22 C21 -177.1(4) . . . . ?
N2 C14 C46 C29 178.6(5) . . . . ?
N2 C14 C46 C11 -2.4(8) . . . . ?
N2 C37 C23 C11 -0.1(12) . . . . ?
C4 C12 C47 C31 -1.3(8) . . . . ?
C4 C24 C40 Cl09 178.6(4) . . . . ?
C4 C24 C40 C31 -0.9(8) . . . . ?
C6 C4 C12 Cl04 5.4(7) . . . . ?
C6 C4 C12 C47 -177.8(5) . . . . ?
C6 C4 C24 C40 178.9(4) . . . . ?
C8 C20 C26 Cl06 -8.1(6) . . . . ?
C8 C20 C26 C42 173.7(4) . . . . ?
C8 C20 C38 C2 -173.0(4) . . . . ?
C10 C1 C28 O7 -6.8(6) . . . . ?
C10 C1 C28 O9 170.8(4) . . . . ?
C10 C1 C25 Cl0A 179.5(4) . . . . ?
C10 C1 C25 C9 -2.1(8) . . . . ?
C10 C33 C5 C9 -0.5(10) . . . . ?
C12 C4 C6 O1 -158.6(4) . . . . ?
C12 C4 C6 O4 22.4(7) . . . . ?
C12 C4 C24 C40 -1.7(7) . . . . ?
C12 C47 C31 C40 -1.3(9) . . . . ?
C14 N2 C37 C23 -0.3(9) . . . . ?
C14 C22 C21 C39 -179.6(5) . . . . ?
C14 C22 C21 C41 -1.6(7) . . . . ?
C14 C46 C29 C41 -1.3(10) . . . . ?
C14 C46 C11 C23 1.9(10) . . . . ?
C18 C30 C7 C43 -0.2(9) . . . . ?
C18 C44 C45 Cl0C -179.9(5) . . . . ?
C18 C44 C45 C43 -0.6(12) . . . . ?
C20 C26 C42 C27 -0.3(8) . . . . ?
C20 C38 C2 Cl0B 178.8(4) . . . . ?
C20 C38 C2 C27 -1.4(8) . . . . ?
C22 N1 C13 C15 -0.3(7) . . . . ?
C22 C14 C46 C29 -1.1(8) . . . . ?
C22 C14 C46 C11 177.9(5) . . . . ?
C24 C4 C6 O1 20.8(6) . . . . ?
C24 C4 C6 O4 -158.3(4) . . . . ?
C24 C4 C12 Cl04 -174.0(4) . . . . ?
C24 C4 C12 C47 2.8(7) . . . . ?
C24 C40 C31 C47 2.5(9) . . . . ?
C26 C20 C38 C2 2.5(7) . . . . ?
C26 C42 C27 C2 1.5(9) . . . . ?
C28 C1 C10 C33 -175.0(4) . . . . ?
C28 C1 C25 Cl0A -3.2(7) . . . . ?
C28 C1 C25 C9 175.2(5) . . . . ?
C30 C18 C36 O5 97.1(6) . . . . ?
C30 C18 C36 O2 -84.8(6) . . . . ?
C30 C18 C44 C45 1.4(9) . . . . ?
C30 C7 C43 C45 1.0(11) . . . . ?
C32 C3 C17 C19 0.0(12) . . . . ?
C36 C18 C30 Cl03 -3.8(7) . . . . ?
C36 C18 C30 C7 175.7(5) . . . . ?
C36 C18 C44 C45 -175.5(6) . . . . ?
C38 C20 C26 Cl06 176.5(4) . . . . ?
C38 C20 C26 C42 -1.7(7) . . . . ?
C42 C27 C2 Cl0B 179.2(5) . . . . ?
C42 C27 C2 C38 -0.7(9) . . . . ?
C44 C18 C30 Cl03 179.5(4) . . . . ?
C44 C18 C30 C7 -1.0(8) . . . . ?
C44 C18 C36 O5 -86.2(6) . . . . ?
C44 C18 C36 O2 91.9(6) . . . . ?
C46 C14 C22 N1 -176.0(4) . . . . ?
C46 C14 C22 C21 2.6(7) . . . . ?
C46 C29 C41 C21 2.4(11) . . . . ?
C46 C11 C23 C37 -0.7(12) . . . . ?
C3 C32 C35 C16 178.7(6) . . . . ?
C3 C32 C35 C34 -1.9(8) . . . . ?
C3 C17 C19 Cl05 178.9(6) . . . . ?
C3 C17 C19 C34 -0.8(10) . . . . ?
C25 C1 C10 C33 2.6(7) . . . . ?
C25 C1 C28 O7 175.9(5) . . . . ?
C25 C1 C28 O9 -6.5(7) . . . . ?
C25 C9 C5 C33 0.9(11) . . . . ?
C13 N1 C22 C14 179.6(4) . . . . ?
C13 N1 C22 C21 1.1(7) . . . . ?
C13 C15 C39 C21 0.4(9) . . . . ?
C7 C43 C45 Cl0C 178.7(6) . . . . ?
C7 C43 C45 C44 -0.7(12) . . . . ?
C29 C46 C11 C23 -179.1(7) . . . . ?
C29 C41 C21 C22 -0.9(9) . . . . ?
C29 C41 C21 C39 177.0(6) . . . . ?
C15 C39 C21 C22 0.4(8) . . . . ?
C15 C39 C21 C41 -177.5(6) . . . . ?
C35 C32 C3 C17 1.4(11) . . . . ?
C35 C34 C19 Cl05 -179.4(4) . . . . ?
C35 C34 C19 C17 0.3(8) . . . . ?
C37 N2 C14 C22 -178.7(5) . . . . ?
C37 N2 C14 C46 1.6(7) . . . . ?
C19 C34 C35 C16 -179.5(4) . . . . ?
C19 C34 C35 C32 1.0(7) . . . . ?
C11 C46 C29 C41 179.7(7) . . . . ?
