#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249614.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_7249614
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 Tb2'
_chemical_formula_sum            'C94 H46 Cl20 Co2 N4 O20 Tb2'
_chemical_formula_weight         2696.05
_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             2022-01-24
_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                 107.2960(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6691(11)
_cell_length_b                   27.334(2)
_cell_length_c                   14.1690(11)
_cell_measurement_reflns_used    9723
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.35
_cell_volume                     5054.6(7)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_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  0.0705
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            35381
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.219
_diffrn_reflns_theta_min         1.490
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.304
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_description       block
_exptl_crystal_F_000             2644
_refine_diff_density_max         0.941
_refine_diff_density_min         -1.629
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.200
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12381
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.200
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0449
_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)+(0.0203P)²+5.2848P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10398
_reflns_number_total             12381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC3
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249614
_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:
 C4(H4), C18(H18), C24(H24), C26(H26), C38(H38), C44(H44), C46(H46), C47(H47),
 C25(H25), C13(H13), C7(H7), C15(H15), C2(H2), C35(H35), C9(H9), C37(H37),
 C39(H39), C5(H5), C41(H41), C21(H21), 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
Tb1 Tb 0.42092(2) 0.43804(2) 0.47755(2) 0.02276(6) Uani 1 1 d . . . . .
Co1 Co 0.25876(4) 0.31551(2) 0.38594(5) 0.03918(14) Uani 1 1 d . . . . .
Cl03 Cl 0.19375(9) 0.40977(5) 0.06437(11) 0.0655(4) Uani 1 1 d . . . . .
Cl04 Cl 0.54112(11) 0.51590(7) 0.16041(11) 0.0776(5) Uani 1 1 d . . . . .
Cl05 Cl 0.10962(10) 0.50585(5) 0.42278(14) 0.0787(5) Uani 1 1 d . . . . .
Cl06 Cl 0.83171(10) 0.34779(6) 0.70728(13) 0.0813(5) Uani 1 1 d . . . . .
Cl07 Cl 0.51986(13) 0.19975(5) 0.45105(16) 0.0946(6) Uani 1 1 d . . . . .
Cl08 Cl 0.19846(14) 0.51564(7) 0.75984(13) 0.0949(6) Uani 1 1 d . . . . .
Cl09 Cl 0.12991(13) 0.29488(6) 0.65598(16) 0.0966(6) Uani 1 1 d . . . . .
Cl0A Cl 0.19724(16) 0.70657(6) 0.63159(15) 0.0930(6) Uani 1 1 d . . . . .
Cl0B Cl 0.07894(12) 0.54551(10) 0.10230(17) 0.1291(9) Uani 1 1 d . . . . .
Cl0C Cl 0.65063(15) 0.36268(13) 0.12612(19) 0.1579(13) Uani 1 1 d . . . . .
O1 O 0.4468(2) 0.50921(10) 0.39442(19) 0.0345(6) Uani 1 1 d . . . . .
O4 O 0.32833(19) 0.50166(9) 0.5192(2) 0.0405(7) Uani 1 1 d . . . . .
O6 O 0.3936(2) 0.28292(11) 0.4530(3) 0.0512(8) Uani 1 1 d . . . . .
O8 O 0.4160(2) 0.57152(10) 0.5418(3) 0.0455(8) Uani 1 1 d . . . . .
O10 O 0.4564(2) 0.35576(10) 0.4900(3) 0.0518(9) Uani 1 1 d . . . . .
O5 O 0.5130(3) 0.57277(11) 0.3455(2) 0.0509(9) Uani 1 1 d . . . . .
O3 O 0.3086(2) 0.33879(12) 0.2733(2) 0.0496(8) Uani 1 1 d . . . . .
O7 O 0.2763(2) 0.40268(10) 0.5025(2) 0.0425(7) Uani 1 1 d . . . . .
O2 O 0.3472(2) 0.41620(11) 0.3157(2) 0.0456(7) Uani 1 1 d . . . . .
O9 O 0.2131(2) 0.32965(11) 0.5054(3) 0.0523(8) Uani 1 1 d . . . . .
N1 N 0.1127(3) 0.34088(15) 0.2947(3) 0.0500(10) Uani 1 1 d . . . . .
C1 C 0.2000(3) 0.38628(17) 0.6280(3) 0.0375(10) Uani 1 1 d . . . . .
N2 N 0.1795(3) 0.25030(13) 0.3493(3) 0.0428(9) Uani 1 1 d . . . . .
C4 C 0.2143(3) 0.43547(18) 0.6555(3) 0.0442(11) Uani 1 1 d . . . . .
H4 H 0.247609 0.455914 0.622489 0.053 Uiso 1 1 calc R U . . .
C6 C 0.4517(3) 0.53800(13) 0.3282(3) 0.0292(8) Uani 1 1 d . . . . .
C8 C 0.3363(3) 0.54696(14) 0.5298(3) 0.0339(9) Uani 1 1 d . . . . .
C10 C 0.2418(3) 0.57549(15) 0.5301(3) 0.0333(8) Uani 1 1 d . . . . .
C12 C 0.1420(3) 0.55995(16) 0.4898(4) 0.0448(11) Uani 1 1 d . . . . .
C14 C 0.3790(3) 0.53251(14) 0.2265(3) 0.0329(8) Uani 1 1 d . . . . .
C16 C 0.3826(3) 0.38416(16) 0.1747(3) 0.0395(10) Uani 1 1 d . . . . .
C18 C 0.2563(3) 0.62115(15) 0.5735(3) 0.0397(10) Uani 1 1 d . . . . .
H18 H 0.322502 0.633146 0.599842 0.048 Uiso 1 1 calc R U . . .
C20 C 0.4124(3) 0.52589(17) 0.1451(3) 0.0441(10) Uani 1 1 d . . . . .
C22 C 0.4663(3) 0.31080(14) 0.4886(3) 0.0335(8) Uani 1 1 d . . . . .
C24 C 0.4842(4) 0.3741(2) 0.1865(4) 0.0682(16) Uani 1 1 d . . . . .
H24 H 0.527508 0.366480 0.248932 0.082 Uiso 1 1 calc R U . . .
C26 C 0.2756(3) 0.53780(18) 0.2134(3) 0.0469(11) Uani 1 1 d . . . . .
H26 H 0.251136 0.541156 0.267719 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2333(2) 0.37156(14) 0.5403(3) 0.0317(8) Uani 1 1 d . . . . .
C30 C 0.3216(3) 0.39645(17) 0.0814(3) 0.0443(10) Uani 1 1 d . . . . .
C32 C 0.3426(3) 0.37970(16) 0.2613(3) 0.0364(9) Uani 1 1 d . . . . .
C34 C 0.0809(3) 0.25583(19) 0.2911(3) 0.0478(12) Uani 1 1 d . . . . .
C36 C 0.1750(4) 0.64908(17) 0.5786(4) 0.0533(12) Uani 1 1 d . . . . .
C38 C 0.6448(3) 0.32199(16) 0.5913(3) 0.0404(10) Uani 1 1 d . . . . .
H38 H 0.626778 0.354211 0.599112 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6011(4) 0.24287(17) 0.5234(4) 0.0529(13) Uani 1 1 d . . . . .
C42 C 0.0472(3) 0.3037(2) 0.2596(3) 0.0492(12) Uani 1 1 d . . . . .
C44 C 0.2418(4) 0.5323(2) 0.0385(4) 0.0608(14) Uani 1 1 d . . . . .
H44 H 0.195342 0.532682 -0.024651 0.073 Uiso 1 1 calc R U . . .
C46 C 0.2138(4) 0.20623(17) 0.3806(4) 0.0553(13) Uani 1 1 d . . . . .
H46 H 0.280999 0.202705 0.420534 0.066 Uiso 1 1 calc R U . . .
C47 C 0.3600(4) 0.3976(2) 0.0023(4) 0.0659(15) Uani 1 1 d . . . . .
H47 H 0.317696 0.405669 -0.060289 0.079 Uiso 1 1 calc R U . . .
C3 C 0.1808(4) 0.4543(2) 0.7297(4) 0.0621(15) Uani 1 1 d . . . . .
C25 C 0.3439(4) 0.5260(2) 0.0506(3) 0.0600(14) Uani 1 1 d . . . . .
H25 H 0.367332 0.521894 -0.004122 0.072 Uiso 1 1 calc R U . . .
C13 C 0.0843(4) 0.3859(2) 0.2659(5) 0.0727(17) Uani 1 1 d . . . . .
H13 H 0.129737 0.411341 0.290874 0.087 Uiso 1 1 calc R U . . .
C27 C 0.2085(4) 0.5381(2) 0.1184(4) 0.0589(14) Uani 1 1 d . . . . .
C7 C 0.7707(4) 0.2596(2) 0.6279(5) 0.0787(19) Uani 1 1 d . . . . .
H7 H 0.836722 0.248977 0.660509 0.094 Uiso 1 1 calc R U . . .
C29 C -0.0515(4) 0.3113(3) 0.1944(4) 0.0700(17) Uani 1 1 d . . . . .
C15 C 0.0602(3) 0.5880(2) 0.4964(5) 0.0661(16) Uani 1 1 d . . . . .
H15 H -0.006235 0.576432 0.469450 0.079 Uiso 1 1 calc R U . . .
C31 C 0.0150(4) 0.2155(2) 0.2616(4) 0.0646(16) Uani 1 1 d . . . . .
C2 C 0.0761(4) 0.6325(2) 0.5421(5) 0.0683(17) Uani 1 1 d . . . . .
H2 H 0.021359 0.651120 0.548333 0.082 Uiso 1 1 calc R U . . .
C33 C 0.7431(3) 0.30678(19) 0.6371(4) 0.0516(12) Uani 1 1 d . . . . .
C17 C 0.5719(3) 0.29053(15) 0.5338(3) 0.0357(9) Uani 1 1 d . . . . .
C35 C 0.7003(5) 0.2280(2) 0.5703(6) 0.084(2) Uani 1 1 d . . . . .
H35 H 0.719483 0.195926 0.562491 0.101 Uiso 1 1 calc R U . . .
C9 C -0.1164(5) 0.2695(4) 0.1633(5) 0.097(3) Uani 1 1 d . . . . .
H9 H -0.181576 0.273559 0.119209 0.117 Uiso 1 1 calc R U . . .
C37 C -0.0844(5) 0.2246(3) 0.1970(5) 0.090(2) Uani 1 1 d . . . . .
H37 H -0.129226 0.198448 0.177051 0.108 Uiso 1 1 calc R U . . .
C19 C 0.1527(3) 0.3562(2) 0.6799(4) 0.0568(14) Uani 1 1 d . . . . .
C39 C 0.1513(6) 0.16448(19) 0.3552(5) 0.0741(18) Uani 1 1 d . . . . .
H39 H 0.176597 0.133782 0.378532 0.089 Uiso 1 1 calc R U . . .
C5 C -0.0774(5) 0.3594(3) 0.1644(5) 0.095(3) Uani 1 1 d . . . . .
H5 H -0.141056 0.365989 0.119497 0.114 Uiso 1 1 calc R U . . .
C41 C 0.0536(6) 0.1697(2) 0.2962(5) 0.082(2) Uani 1 1 d . . . . .
H41 H 0.011849 0.142273 0.278602 0.099 Uiso 1 1 calc R U . . .
C21 C -0.0107(5) 0.3968(3) 0.2000(6) 0.095(2) Uani 1 1 d . . . . .
H21 H -0.028410 0.428885 0.180495 0.114 Uiso 1 1 calc R U . . .
C43 C 0.4610(5) 0.3867(3) 0.0162(4) 0.0781(18) Uani 1 1 d . . . . .
H43 H 0.487549 0.387162 -0.037160 0.094 Uiso 1 1 calc R U . . .
C11 C 0.1192(4) 0.3758(3) 0.7569(5) 0.077(2) Uani 1 1 d . . . . .
H11 H 0.087783 0.355688 0.792152 0.093 Uiso 1 1 calc R U . . .
C45 C 0.5221(4) 0.3753(3) 0.1072(5) 0.0766(18) Uani 1 1 d . . . . .
C23 C 0.1329(5) 0.4247(3) 0.7801(4) 0.080(2) Uani 1 1 d . . . . .
H23 H 0.109596 0.437594 0.830227 0.096 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'
Tb Tb -0.1723 4.1537 '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 Tb1 O1 73.30(10) . 3_666 ?
O1 Tb1 O5 123.68(9) . 3_666 ?
O4 Tb1 O1 71.53(10) . . ?
O4 Tb1 O1 74.06(9) . 3_666 ?
O4 Tb1 O8 136.20(9) . 3_666 ?
O4 Tb1 O5 83.79(12) . 3_666 ?
O8 Tb1 O1 69.65(10) 3_666 3_666 ?
O8 Tb1 O1 75.17(10) 3_666 . ?
O8 Tb1 O5 91.87(12) 3_666 3_666 ?
O10 Tb1 O1 113.85(10) . 3_666 ?
O10 Tb1 O1 141.98(12) . . ?
O10 Tb1 O4 146.16(11) . . ?
O10 Tb1 O8 73.30(11) . 3_666 ?
O10 Tb1 O5 78.20(12) . 3_666 ?
O10 Tb1 O7 75.55(11) . . ?
O5 Tb1 O1 51.17(9) 3_666 3_666 ?
O7 Tb1 O1 125.11(10) . 3_666 ?
O7 Tb1 O1 132.99(10) . . ?
O7 Tb1 O4 73.77(9) . . ?
O7 Tb1 O8 148.85(10) . 3_666 ?
O7 Tb1 O5 82.14(11) . 3_666 ?
O2 Tb1 O1 148.68(10) . 3_666 ?
O2 Tb1 O1 78.54(10) . . ?
O2 Tb1 O4 109.74(11) . . ?
O2 Tb1 O8 90.26(12) . 3_666 ?
O2 Tb1 O10 80.89(12) . . ?
O2 Tb1 O5 157.40(11) . 3_666 ?
O2 Tb1 O7 84.44(11) . . ?
O6 Co1 O3 92.07(14) . . ?
O6 Co1 N1 170.01(15) . . ?
O6 Co1 N2 94.29(14) . . ?
O3 Co1 N1 83.90(14) . . ?
O3 Co1 N2 110.36(14) . . ?
O9 Co1 O6 99.04(15) . . ?
O9 Co1 O3 150.42(13) . . ?
O9 Co1 N1 88.82(15) . . ?
O9 Co1 N2 96.13(14) . . ?
N2 Co1 N1 78.65(15) . . ?
Tb1 O1 Tb1 106.70(10) . 3_666 ?
C6 O1 Tb1 89.6(2) . 3_666 ?
C6 O1 Tb1 162.1(3) . . ?
C8 O4 Tb1 137.5(2) . . ?
C22 O6 Co1 115.6(3) . . ?
C8 O8 Tb1 138.4(2) . 3_666 ?
C22 O10 Tb1 173.3(3) . . ?
C6 O5 Tb1 97.6(2) . 3_666 ?
C32 O3 Co1 128.4(3) . . ?
C28 O7 Tb1 152.3(3) . . ?
C32 O2 Tb1 138.6(3) . . ?
C28 O9 Co1 115.1(3) . . ?
C42 N1 Co1 112.1(3) . . ?
C13 N1 Co1 128.6(4) . . ?
C13 N1 C42 119.1(4) . . ?
C4 C1 C28 116.0(4) . . ?
C19 C1 C4 118.1(4) . . ?
C19 C1 C28 125.9(4) . . ?
C34 N2 Co1 113.9(3) . . ?
C46 N2 Co1 126.5(3) . . ?
C46 N2 C34 119.5(4) . . ?
C1 C4 H4 119.1 . . ?
C3 C4 C1 121.8(5) . . ?
C3 C4 H4 119.1 . . ?
O1 C6 Tb1 64.70(19) . 3_666 ?
O1 C6 O5 121.4(3) . . ?
O1 C6 C14 119.7(3) . . ?
O5 C6 Tb1 56.9(2) . 3_666 ?
O5 C6 C14 118.8(3) . . ?
C14 C6 Tb1 172.0(3) . 3_666 ?
O4 C8 C10 118.0(3) . . ?
O8 C8 O4 126.3(3) . . ?
O8 C8 C10 115.8(3) . . ?
C12 C10 C8 125.5(4) . . ?
C18 C10 C8 117.3(3) . . ?
C18 C10 C12 117.2(4) . . ?
C10 C12 Cl05 123.1(3) . . ?
C10 C12 C15 121.4(5) . . ?
C15 C12 Cl05 115.4(4) . . ?
C20 C14 C6 122.1(4) . . ?
C20 C14 C26 119.0(4) . . ?
C26 C14 C6 118.7(4) . . ?
C24 C16 C30 117.8(4) . . ?
C24 C16 C32 119.2(4) . . ?
C30 C16 C32 122.9(4) . . ?
C10 C18 H18 119.4 . . ?
C36 C18 C10 121.1(4) . . ?
C36 C18 H18 119.4 . . ?
C14 C20 Cl04 119.7(3) . . ?
C14 C20 C25 120.8(4) . . ?
C25 C20 Cl04 119.5(4) . . ?
O6 C22 O10 122.7(4) . . ?
O6 C22 C17 120.1(3) . . ?
O10 C22 C17 117.1(4) . . ?
C16 C24 H24 119.7 . . ?
C45 C24 C16 120.7(5) . . ?
C45 C24 H24 119.7 . . ?
C14 C26 H26 120.4 . . ?
C14 C26 C27 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
O7 C28 O9 122.4(4) . . ?
O7 C28 C1 118.2(4) . . ?
O9 C28 C1 119.3(4) . . ?
C16 C30 Cl03 118.9(4) . . ?
C47 C30 Cl03 119.8(4) . . ?
C47 C30 C16 121.2(4) . . ?
O3 C32 O2 125.9(4) . . ?
O3 C32 C16 115.5(4) . . ?
O2 C32 C16 118.6(4) . . ?
N2 C34 C42 117.7(4) . . ?
N2 C34 C31 121.6(5) . . ?
C31 C34 C42 120.7(5) . . ?
C18 C36 Cl0A 119.3(4) . . ?
C18 C36 C2 121.4(5) . . ?
C2 C36 Cl0A 119.3(4) . . ?
C33 C38 H38 119.2 . . ?
C33 C38 C17 121.5(4) . . ?
C17 C38 H38 119.2 . . ?
C17 C40 Cl07 123.4(4) . . ?
C35 C40 Cl07 116.6(4) . . ?
C35 C40 C17 120.0(5) . . ?
N1 C42 C34 117.5(4) . . ?
N1 C42 C29 122.3(5) . . ?
C29 C42 C34 120.1(5) . . ?
C25 C44 H44 120.1 . . ?
C27 C44 H44 120.1 . . ?
C27 C44 C25 119.7(5) . . ?
N2 C46 H46 119.1 . . ?
N2 C46 C39 121.8(5) . . ?
C39 C46 H46 119.1 . . ?
C30 C47 H47 120.2 . . ?
C43 C47 C30 119.5(5) . . ?
C43 C47 H47 120.2 . . ?
C4 C3 Cl08 120.1(5) . . ?
C4 C3 C23 120.0(6) . . ?
C23 C3 Cl08 119.9(5) . . ?
C20 C25 H25 120.2 . . ?
C44 C25 C20 119.6(5) . . ?
C44 C25 H25 120.2 . . ?
N1 C13 H13 118.7 . . ?
N1 C13 C21 122.7(6) . . ?
C21 C13 H13 118.7 . . ?
C26 C27 Cl0B 119.0(4) . . ?
C44 C27 Cl0B 119.4(4) . . ?
C44 C27 C26 121.6(5) . . ?
C33 C7 H7 120.3 . . ?
C33 C7 C35 119.4(5) . . ?
C35 C7 H7 120.3 . . ?
C42 C29 C9 118.1(7) . . ?
C5 C29 C42 116.5(6) . . ?
C5 C29 C9 125.4(6) . . ?
C12 C15 H15 119.7 . . ?
C2 C15 C12 120.6(5) . . ?
C2 C15 H15 119.7 . . ?
C34 C31 C37 117.4(6) . . ?
C41 C31 C34 117.3(5) . . ?
C41 C31 C37 125.3(6) . . ?
C36 C2 H2 120.9 . . ?
C15 C2 C36 118.2(4) . . ?
C15 C2 H2 120.9 . . ?
C38 C33 Cl06 119.7(4) . . ?
C7 C33 Cl06 120.1(4) . . ?
C7 C33 C38 120.2(5) . . ?
C38 C17 C22 117.1(3) . . ?
C40 C17 C22 125.0(4) . . ?
C40 C17 C38 117.9(4) . . ?
C40 C35 H35 119.5 . . ?
C7 C35 C40 121.0(5) . . ?
C7 C35 H35 119.5 . . ?
C29 C9 H9 119.6 . . ?
C37 C9 C29 120.8(6) . . ?
C37 C9 H9 119.6 . . ?
C31 C37 H37 118.6 . . ?
C9 C37 C31 122.7(6) . . ?
C9 C37 H37 118.6 . . ?
C1 C19 Cl09 124.0(4) . . ?
C1 C19 C11 119.8(6) . . ?
C11 C19 Cl09 116.2(5) . . ?
C46 C39 H39 120.5 . . ?
C41 C39 C46 118.9(6) . . ?
C41 C39 H39 120.5 . . ?
C29 C5 H5 119.6 . . ?
C21 C5 C29 120.8(6) . . ?
C21 C5 H5 119.6 . . ?
C31 C41 H41 119.6 . . ?
C39 C41 C31 120.9(5) . . ?
C39 C41 H41 119.6 . . ?
C13 C21 H21 120.8 . . ?
C5 C21 C13 118.5(7) . . ?
C5 C21 H21 120.8 . . ?
C47 C43 H43 120.0 . . ?
C45 C43 C47 119.9(5) . . ?
C45 C43 H43 120.0 . . ?
C19 C11 H11 119.9 . . ?
C23 C11 C19 120.2(6) . . ?
C23 C11 H11 119.9 . . ?
C24 C45 Cl0C 118.9(5) . . ?
C43 C45 Cl0C 120.3(5) . . ?
C43 C45 C24 120.8(5) . . ?
C3 C23 C11 120.2(6) . . ?
C3 C23 H23 119.9 . . ?
C11 C23 H23 119.9 . . ?
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
Tb1 O1 2.587(3) 3_666 ?
Tb1 O1 2.355(3) . ?
Tb1 O4 2.328(3) . ?
Tb1 O8 2.340(3) 3_666 ?
Tb1 O10 2.297(3) . ?
Tb1 O5 2.417(3) 3_666 ?
Tb1 O7 2.320(3) . ?
Tb1 O2 2.293(3) . ?
Co1 O6 2.013(3) . ?
Co1 O3 2.016(3) . ?
Co1 O9 2.007(4) . ?
Co1 N1 2.145(4) . ?
Co1 N2 2.070(3) . ?
Cl03 C30 1.730(5) . ?
Cl04 C20 1.729(5) . ?
Cl05 C12 1.742(5) . ?
Cl06 C33 1.731(5) . ?
Cl07 C40 1.731(5) . ?
Cl08 C3 1.728(7) . ?
Cl09 C19 1.721(6) . ?
Cl0A C36 1.729(5) . ?
Cl0B C27 1.729(5) . ?
Cl0C C45 1.731(6) . ?
O1 C6 1.241(4) . ?
O4 C8 1.248(5) . ?
O6 C22 1.235(5) . ?
O8 C8 1.248(5) . ?
O10 C22 1.237(5) . ?
O5 C6 1.243(5) . ?
O3 C32 1.242(5) . ?
O7 C28 1.242(5) . ?
O2 C32 1.251(5) . ?
O9 C28 1.246(5) . ?
N1 C42 1.347(6) . ?
N1 C13 1.317(6) . ?
C1 C4 1.398(6) . ?
C1 C28 1.499(6) . ?
C1 C19 1.385(6) . ?
N2 C34 1.363(6) . ?
N2 C46 1.321(6) . ?
C4 H4 0.9300 . ?
C4 C3 1.366(6) . ?
C6 C14 1.495(5) . ?
C8 C10 1.510(5) . ?
C10 C12 1.380(6) . ?
C10 C18 1.380(6) . ?
C12 C15 1.381(6) . ?
C14 C20 1.374(6) . ?
C14 C26 1.377(6) . ?
C16 C24 1.376(6) . ?
C16 C30 1.378(6) . ?
C16 C32 1.489(6) . ?
C18 H18 0.9300 . ?
C18 C36 1.368(6) . ?
C20 C25 1.387(6) . ?
C22 C17 1.501(5) . ?
C24 H24 0.9300 . ?
C24 C45 1.371(7) . ?
C26 H26 0.9300 . ?
C26 C27 1.385(6) . ?
C30 C47 1.373(7) . ?
C34 C42 1.416(7) . ?
C34 C31 1.407(6) . ?
C36 C2 1.372(7) . ?
C38 H38 0.9300 . ?
C38 C33 1.371(6) . ?
C38 C17 1.383(6) . ?
C40 C17 1.383(6) . ?
C40 C35 1.382(7) . ?
C42 C29 1.405(7) . ?
C44 H44 0.9300 . ?
C44 C25 1.366(8) . ?
C44 C27 1.350(8) . ?
C46 H46 0.9300 . ?
C46 C39 1.406(7) . ?
C47 H47 0.9300 . ?
C47 C43 1.369(8) . ?
C3 C23 1.370(9) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C13 C21 1.389(8) . ?
C7 H7 0.9300 . ?
C7 C33 1.360(8) . ?
C7 C35 1.370(9) . ?
C29 C9 1.433(10) . ?
C29 C5 1.394(10) . ?
C15 H15 0.9300 . ?
C15 C2 1.366(8) . ?
C31 C37 1.416(9) . ?
C31 C41 1.390(9) . ?
C2 H2 0.9300 . ?
C35 H35 0.9300 . ?
C9 H9 0.9300 . ?
C9 C37 1.342(10) . ?
C37 H37 0.9300 . ?
C19 C11 1.409(8) . ?
C39 H39 0.9300 . ?
C39 C41 1.357(9) . ?
C5 H5 0.9300 . ?
C5 C21 1.363(10) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C43 C45 1.349(8) . ?
C11 H11 0.9300 . ?
C11 C23 1.374(9) . ?
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
Tb1 O1 C6 Tb1 -155.9(8) . . . 3_666 ?
Tb1 O1 C6 O5 4.5(4) 3_666 . . . ?
Tb1 O1 C6 O5 -151.4(6) . . . . ?
Tb1 O1 C6 C14 31.7(10) . . . . ?
Tb1 O1 C6 C14 -172.4(3) 3_666 . . . ?
Tb1 O4 C8 O8 -18.0(8) . . . . ?
Tb1 O4 C8 C10 163.1(3) . . . . ?
Tb1 O8 C8 O4 15.7(8) 3_666 . . . ?
Tb1 O8 C8 C10 -165.3(3) 3_666 . . . ?
Tb1 O5 C6 O1 -4.9(4) 3_666 . . . ?
Tb1 O5 C6 C14 172.1(3) 3_666 . . . ?
Tb1 O7 C28 O9 -82.1(7) . . . . ?
Tb1 O7 C28 C1 101.1(6) . . . . ?
Tb1 O2 C32 O3 59.5(6) . . . . ?
Tb1 O2 C32 C16 -119.3(4) . . . . ?
Co1 O6 C22 O10 5.3(6) . . . . ?
Co1 O6 C22 C17 -175.5(3) . . . . ?
Co1 O3 C32 O2 -4.4(6) . . . . ?
Co1 O3 C32 C16 174.4(3) . . . . ?
Co1 O9 C28 O7 1.6(5) . . . . ?
Co1 O9 C28 C1 178.4(2) . . . . ?
Co1 N1 C42 C34 3.1(5) . . . . ?
Co1 N1 C42 C29 -176.9(4) . . . . ?
Co1 N1 C13 C21 174.7(5) . . . . ?
Co1 N2 C34 C42 2.9(5) . . . . ?
Co1 N2 C34 C31 -178.0(4) . . . . ?
Co1 N2 C46 C39 176.5(4) . . . . ?
Cl03 C30 C47 C43 -179.6(5) . . . . ?
Cl04 C20 C25 C44 177.9(4) . . . . ?
Cl05 C12 C15 C2 -176.2(5) . . . . ?
Cl07 C40 C17 C22 3.0(7) . . . . ?
Cl07 C40 C17 C38 -178.0(4) . . . . ?
Cl07 C40 C35 C7 179.0(6) . . . . ?
Cl08 C3 C23 C11 -179.6(4) . . . . ?
Cl09 C19 C11 C23 -179.1(5) . . . . ?
Cl0A C36 C2 C15 176.9(4) . . . . ?
O1 C6 C14 C20 -122.4(4) . . . . ?
O1 C6 C14 C26 62.4(5) . . . . ?
O4 C8 C10 C12 -21.8(7) . . . . ?
O4 C8 C10 C18 158.8(4) . . . . ?
O6 C22 C17 C38 -165.9(4) . . . . ?
O6 C22 C17 C40 13.1(7) . . . . ?
O8 C8 C10 C12 159.2(4) . . . . ?
O8 C8 C10 C18 -20.2(6) . . . . ?
O10 C22 C17 C38 13.3(6) . . . . ?
O10 C22 C17 C40 -167.7(5) . . . . ?
O5 C6 C14 C20 60.6(6) . . . . ?
O5 C6 C14 C26 -114.6(5) . . . . ?
N1 C42 C29 C9 -178.5(5) . . . . ?
N1 C42 C29 C5 2.3(8) . . . . ?
N1 C13 C21 C5 0.6(11) . . . . ?
C1 C4 C3 Cl08 -179.0(3) . . . . ?
C1 C4 C3 C23 0.9(7) . . . . ?
C1 C19 C11 C23 0.4(8) . . . . ?
N2 C34 C42 N1 -4.2(6) . . . . ?
N2 C34 C42 C29 175.9(4) . . . . ?
N2 C34 C31 C37 -176.8(5) . . . . ?
N2 C34 C31 C41 1.5(7) . . . . ?
N2 C46 C39 C41 0.6(9) . . . . ?
C4 C1 C28 O7 4.4(5) . . . . ?
C4 C1 C28 O9 -172.6(4) . . . . ?
C4 C1 C19 Cl09 -179.6(3) . . . . ?
C4 C1 C19 C11 1.0(6) . . . . ?
C4 C3 C23 C11 0.5(8) . . . . ?
C6 C14 C20 Cl04 8.3(6) . . . . ?
C6 C14 C20 C25 -173.2(4) . . . . ?
C6 C14 C26 C27 173.1(4) . . . . ?
C8 C10 C12 Cl05 -5.2(7) . . . . ?
C8 C10 C12 C15 177.9(5) . . . . ?
C8 C10 C18 C36 -178.8(4) . . . . ?
C10 C12 C15 C2 1.0(8) . . . . ?
C10 C18 C36 Cl0A -178.7(3) . . . . ?
C10 C18 C36 C2 1.0(7) . . . . ?
C12 C10 C18 C36 1.7(6) . . . . ?
C12 C15 C2 C36 1.8(9) . . . . ?
C14 C20 C25 C44 -0.7(8) . . . . ?
C14 C26 C27 Cl0B -179.2(4) . . . . ?
C14 C26 C27 C44 1.3(8) . . . . ?
C16 C24 C45 Cl0C 179.7(5) . . . . ?
C16 C24 C45 C43 0.6(11) . . . . ?
C16 C30 C47 C43 -0.5(9) . . . . ?
C18 C10 C12 Cl05 174.2(3) . . . . ?
C18 C10 C12 C15 -2.7(7) . . . . ?
C18 C36 C2 C15 -2.8(8) . . . . ?
C20 C14 C26 C27 -2.3(7) . . . . ?
C24 C16 C30 Cl03 -179.5(4) . . . . ?
C24 C16 C30 C47 1.5(8) . . . . ?
C24 C16 C32 O3 -89.9(6) . . . . ?
C24 C16 C32 O2 89.0(6) . . . . ?
C26 C14 C20 Cl04 -176.5(3) . . . . ?
C26 C14 C20 C25 2.0(7) . . . . ?
C28 C1 C4 C3 175.3(4) . . . . ?
C28 C1 C19 Cl09 3.7(6) . . . . ?
C28 C1 C19 C11 -175.7(4) . . . . ?
C30 C16 C24 C45 -1.5(9) . . . . ?
C30 C16 C32 O3 87.9(5) . . . . ?
C30 C16 C32 O2 -93.2(5) . . . . ?
C30 C47 C43 C45 -0.4(10) . . . . ?
C32 C16 C24 C45 176.4(6) . . . . ?
C32 C16 C30 Cl03 2.7(6) . . . . ?
C32 C16 C30 C47 -176.4(5) . . . . ?
C34 N2 C46 C39 0.3(8) . . . . ?
C34 C42 C29 C9 1.5(8) . . . . ?
C34 C42 C29 C5 -177.8(5) . . . . ?
C34 C31 C37 C9 0.5(10) . . . . ?
C34 C31 C41 C39 -0.6(9) . . . . ?
C42 N1 C13 C21 -0.6(9) . . . . ?
C42 C34 C31 C37 2.2(7) . . . . ?
C42 C34 C31 C41 -179.5(5) . . . . ?
C42 C29 C9 C37 1.2(10) . . . . ?
C42 C29 C5 C21 -2.2(10) . . . . ?
C46 N2 C34 C42 179.6(4) . . . . ?
C46 N2 C34 C31 -1.4(7) . . . . ?
C46 C39 C41 C31 -0.4(9) . . . . ?
C47 C43 C45 Cl0C -178.6(6) . . . . ?
C47 C43 C45 C24 0.4(12) . . . . ?
C25 C44 C27 Cl0B -179.5(4) . . . . ?
C25 C44 C27 C26 0.1(9) . . . . ?
C13 N1 C42 C34 179.1(5) . . . . ?
C13 N1 C42 C29 -1.0(8) . . . . ?
C27 C44 C25 C20 -0.4(9) . . . . ?
C29 C9 C37 C31 -2.2(12) . . . . ?
C29 C5 C21 C13 0.8(11) . . . . ?
C31 C34 C42 N1 176.8(4) . . . . ?
C31 C34 C42 C29 -3.1(7) . . . . ?
C33 C38 C17 C22 179.0(4) . . . . ?
C33 C38 C17 C40 -0.1(7) . . . . ?
C33 C7 C35 C40 -1.7(11) . . . . ?
C17 C38 C33 Cl06 179.4(4) . . . . ?
C17 C38 C33 C7 -1.0(8) . . . . ?
C17 C40 C35 C7 0.5(10) . . . . ?
C35 C40 C17 C22 -178.6(5) . . . . ?
C35 C40 C17 C38 0.4(8) . . . . ?
C35 C7 C33 Cl06 -178.5(5) . . . . ?
C35 C7 C33 C38 1.9(10) . . . . ?
C9 C29 C5 C21 178.7(7) . . . . ?
C37 C31 C41 C39 177.6(6) . . . . ?
C19 C1 C4 C3 -1.7(6) . . . . ?
C19 C1 C28 O7 -178.9(4) . . . . ?
C19 C1 C28 O9 4.1(6) . . . . ?
C19 C11 C23 C3 -1.2(9) . . . . ?
C5 C29 C9 C37 -179.7(7) . . . . ?
C41 C31 C37 C9 -177.7(7) . . . . ?
