#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249613.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_7249613
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 Nd2 O20'
_chemical_formula_sum            'C94 H46 Cl20 Co2 N4 Nd2 O20'
_chemical_formula_weight         2666.69
_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             2022-01-27
_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                113.7160(10)
_cell_angle_beta                 105.2460(10)
_cell_angle_gamma                105.3590(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2163(5)
_cell_length_b                   14.8478(6)
_cell_length_c                   14.9555(6)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.51
_cell_volume                     2531.17(18)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 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      296.15
_diffrn_measured_fraction_theta_full 0.884
_diffrn_measured_fraction_theta_max 0.908
_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  0.0533
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_Laue_measured_fraction_full 0.884
_diffrn_reflns_Laue_measured_fraction_max 0.908
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22279
_diffrn_reflns_point_group_measured_fraction_full 0.884
_diffrn_reflns_point_group_measured_fraction_max 0.908
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_min         2.513
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.929
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_refine_diff_density_max         2.475
_refine_diff_density_min         -2.846
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         11390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0615
_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)+(0.1298P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1650
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10164
_reflns_number_total             11390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_original_cell_volume        2531.17(17)
_cod_database_code               7249613
_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), C22(H22), C28(H28), C34(H34), C40(H40), C42(H42), C47(H47),
 C3(H3), C13(H13), C7(H7), C29(H29), C15(H15), C17(H17), C9(H9), C19(H19),
 C5(H5), C41(H41), C21(H21), C43(H43), C11(H11), C45(H45), C23(H23)
;
_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
Nd1 Nd 0.39495(2) 0.58016(2) 0.48097(2) 0.02611(10) Uani 1 1 d . . . . .
Co1 Co 0.44719(4) 0.79156(4) 0.76816(4) 0.03754(15) Uani 1 1 d . . . . .
Cl03 Cl 0.07941(10) 0.65538(11) 0.72855(10) 0.0611(3) Uani 1 1 d . . . . .
Cl04 Cl 0.74812(13) 0.86932(12) 0.79193(12) 0.0705(4) Uani 1 1 d . . . . .
Cl05 Cl 0.61245(14) 1.09749(12) 0.73510(12) 0.0755(4) Uani 1 1 d . . . . .
Cl06 Cl 0.59683(15) 0.63724(15) 0.26769(12) 0.0835(5) Uani 1 1 d . . . . .
Cl07 Cl 0.24102(14) 0.62600(15) 0.14537(14) 0.0857(5) Uani 1 1 d . . . . .
Cl08 Cl -0.05593(17) 0.6031(2) 0.27466(14) 0.0997(6) Uani 1 1 d . . . . .
Cl09 Cl 0.7006(2) 0.6412(2) 1.05643(14) 0.0996(7) Uani 1 1 d . . . . .
Cl0A Cl 1.03536(14) 0.94259(19) 0.6623(2) 0.1182(9) Uani 1 1 d . . . . .
Cl0B Cl -0.08403(16) 0.15143(17) -0.05036(16) 0.1092(7) Uani 1 1 d . . . . .
Cl0C Cl 0.1743(2) 0.9250(2) 0.3579(2) 0.1262(10) Uani 1 1 d . . . . .
O1 O 0.5020(2) 0.6878(2) 0.6862(2) 0.0409(6) Uani 1 1 d . . . . .
O4 O 0.5687(2) 0.6635(2) 0.4872(2) 0.0414(6) Uani 1 1 d . . . . .
O6 O 0.6652(2) 0.5657(2) 0.4828(3) 0.0425(6) Uani 1 1 d . . . . .
O8 O 0.4170(3) 0.7664(3) 0.5343(3) 0.0553(8) Uani 1 1 d . . . . .
O10 O 0.5676(2) 0.5698(2) 0.6305(2) 0.0415(6) Uani 1 1 d . . . . .
O5 O 0.2871(3) 0.7439(4) 0.7098(3) 0.0651(11) Uani 1 1 d . . . . .
N1 N 0.5610(3) 0.9156(3) 0.9196(3) 0.0409(8) Uani 1 1 d . . . . .
O3 O 0.3278(3) 0.5710(3) 0.3065(3) 0.0614(10) Uani 1 1 d . . . . .
C1 C 0.6471(3) 0.6429(3) 0.4816(3) 0.0339(7) Uani 1 1 d . . . . .
O7 O 0.4677(3) 0.8858(3) 0.7046(3) 0.0592(9) Uani 1 1 d . . . . .
N2 N 0.4289(3) 0.7208(3) 0.8655(3) 0.0489(9) Uani 1 1 d . . . . .
O2 O 0.2170(3) 0.4570(4) 0.3277(3) 0.0660(11) Uani 1 1 d . . . . .
O9 O 0.2735(2) 0.6174(3) 0.5607(3) 0.0633(10) Uani 1 1 d . . . . .
C4 C -0.0601(3) 0.6161(4) 0.5436(4) 0.0517(12) Uani 1 1 d . . . . .
H4 H -0.110092 0.607292 0.572381 0.062 Uiso 1 1 calc R U . . .
C6 C 0.7335(3) 0.7219(3) 0.4740(4) 0.0385(8) Uani 1 1 d . . . . .
C8 C 0.2388(3) 0.4964(4) 0.2722(3) 0.0410(9) Uani 1 1 d . . . . .
C10 C 0.6522(3) 0.7031(3) 0.8170(3) 0.0331(7) Uani 1 1 d . . . . .
C12 C 0.0458(3) 0.6417(3) 0.6021(3) 0.0398(9) Uani 1 1 d . . . . .
C14 C 0.2350(3) 0.6713(3) 0.6131(3) 0.0388(8) Uani 1 1 d . . . . .
C16 C 0.1203(3) 0.6493(3) 0.5579(3) 0.0361(8) Uani 1 1 d . . . . .
C18 C 0.8318(4) 0.7919(4) 0.5616(4) 0.0489(10) Uani 1 1 d . . . . .
H18 H 0.843180 0.794127 0.626758 0.059 Uiso 1 1 calc R U . . .
C20 C 0.5698(3) 0.6489(3) 0.7034(3) 0.0309(7) Uani 1 1 d . . . . .
C22 C -0.0910(4) 0.6038(4) 0.4428(4) 0.0574(13) Uani 1 1 d . . . . .
H22 H -0.161899 0.587206 0.403277 0.069 Uiso 1 1 calc R U . . .
C24 C 0.5708(3) 0.8912(4) 0.9991(3) 0.0420(9) Uani 1 1 d . . . . .
C26 C 0.7340(3) 0.8045(4) 0.8647(3) 0.0460(10) Uani 1 1 d . . . . .
C28 C 0.6429(4) 0.6502(4) 0.8755(3) 0.0453(10) Uani 1 1 d . . . . .
H28 H 0.589678 0.580799 0.843785 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4374(3) 0.8565(3) 0.6076(3) 0.0405(8) Uani 1 1 d . . . . .
C32 C 0.1552(4) 0.4930(5) 0.0954(4) 0.0548(12) Uani 1 1 d . . . . .
C34 C 0.3701(7) 1.0780(6) 0.5123(6) 0.082(2) Uani 1 1 d . . . . .
H34 H 0.353586 1.124209 0.490102 0.098 Uiso 1 1 calc R U . . .
C36 C 0.4177(4) 0.9376(4) 0.5765(4) 0.0464(10) Uani 1 1 d . . . . .
C38 C 0.1576(3) 0.4435(4) 0.1579(3) 0.0442(10) Uani 1 1 d . . . . .
C40 C 0.6269(4) 1.0118(4) 0.9441(4) 0.0562(12) Uani 1 1 d . . . . .
H40 H 0.620986 1.029086 0.890249 0.067 Uiso 1 1 calc R U . . .
C42 C 0.0074(5) 0.3337(6) -0.0558(4) 0.0733(19) Uani 1 1 d . . . . .
H42 H -0.042331 0.296365 -0.127109 0.088 Uiso 1 1 calc R U . . .
C44 C 0.4894(5) 1.0457(4) 0.6296(4) 0.0556(12) Uani 1 1 d . . . . .
C46 C 0.7155(5) 0.7045(5) 0.9823(4) 0.0566(13) Uani 1 1 d . . . . .
C47 C 0.0810(4) 0.3389(4) 0.1125(4) 0.0527(11) Uani 1 1 d . . . . .
H47 H 0.079015 0.305465 0.153314 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0878(4) 0.6355(4) 0.4557(4) 0.0472(10) Uani 1 1 d . . . . .
H3 H 0.136035 0.639334 0.424261 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4982(4) 0.7870(4) 0.9704(4) 0.0491(11) Uani 1 1 d . . . . .
C13 C 0.4663(7) 1.1159(5) 0.5953(5) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.515989 1.187310 0.628837 0.090 Uiso 1 1 calc R U . . .
C27 C 0.9136(4) 0.8588(5) 0.5523(6) 0.0677(16) Uani 1 1 d . . . . .
C7 C 0.8070(4) 0.8558(5) 0.9723(4) 0.0637(16) Uani 1 1 d . . . . .
H7 H 0.862860 0.923734 1.004011 0.076 Uiso 1 1 calc R U . . .
C29 C 0.7957(5) 0.8055(5) 1.0308(4) 0.0657(17) Uani 1 1 d . . . . .
H29 H 0.842396 0.840012 1.102937 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0801(5) 0.4358(6) -0.0114(4) 0.0721(17) Uani 1 1 d . . . . .
H15 H 0.080210 0.468879 -0.052609 0.087 Uiso 1 1 calc R U . . .
C31 C 0.7188(4) 0.7227(4) 0.3781(4) 0.0529(11) Uani 1 1 d . . . . .
C2 C -0.0171(4) 0.6160(4) 0.4009(4) 0.0571(13) Uani 1 1 d . . . . .
C33 C 0.0075(4) 0.2842(5) 0.0060(4) 0.0670(17) Uani 1 1 d . . . . .
C17 C 0.3209(5) 0.9003(4) 0.4911(4) 0.0584(12) Uani 1 1 d . . . . .
H17 H 0.272031 0.828017 0.453958 0.070 Uiso 1 1 calc R U . . .
C35 C 0.6486(4) 0.9645(5) 1.1056(4) 0.0578(14) Uani 1 1 d . . . . .
C9 C 0.5820(6) 0.8366(7) 1.1578(5) 0.083(2) Uani 1 1 d . . . . .
H9 H 0.586583 0.818883 1.211305 0.100 Uiso 1 1 calc R U . . .
C37 C 0.2983(6) 0.9728(6) 0.4620(5) 0.0734(18) Uani 1 1 d . . . . .
C19 C 0.3596(5) 0.6261(6) 0.8384(6) 0.0793(18) Uani 1 1 d . . . . .
H19 H 0.311052 0.579995 0.766698 0.095 Uiso 1 1 calc R U . . .
C39 C 0.5002(5) 0.7576(6) 1.0489(5) 0.0648(14) Uani 1 1 d . . . . .
C5 C 0.6500(6) 0.9323(6) 1.1832(4) 0.0724(18) Uani 1 1 d . . . . .
H5 H 0.700300 0.980099 1.253985 0.087 Uiso 1 1 calc R U . . .
C41 C 0.7161(5) 1.0641(5) 1.1269(5) 0.0734(19) Uani 1 1 d . . . . .
H41 H 0.769206 1.114464 1.195912 0.088 Uiso 1 1 calc R U . . .
C21 C 0.8011(6) 0.7892(5) 0.3704(6) 0.0738(17) Uani 1 1 d . . . . .
H21 H 0.790224 0.788269 0.305910 0.089 Uiso 1 1 calc R U . . .
C43 C 0.8985(5) 0.8566(5) 0.4570(6) 0.0780(18) Uani 1 1 d . . . . .
H43 H 0.953965 0.900538 0.451084 0.094 Uiso 1 1 calc R U . . .
C11 C 0.7054(5) 1.0886(5) 1.0482(5) 0.0744(18) Uani 1 1 d . . . . .
H11 H 0.749827 1.156158 1.063126 0.089 Uiso 1 1 calc R U . . .
C45 C 0.4251(6) 0.6558(7) 1.0146(7) 0.090(2) Uani 1 1 d . . . . .
H45 H 0.423299 0.632235 1.063309 0.108 Uiso 1 1 calc R U . . .
C23 C 0.3541(6) 0.5906(8) 0.9098(8) 0.109(3) Uani 1 1 d . . . . .
H23 H 0.302379 0.522901 0.886514 0.131 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'
Nd Nd -0.1943 3.0179 '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'
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 Nd1 O10 45.92(7) . . ?
O1 Nd1 C8 162.45(11) . . ?
O4 Nd1 O1 82.03(10) . . ?
O4 Nd1 O6 127.44(9) . 2_666 ?
O4 Nd1 O8 76.98(11) . . ?
O4 Nd1 O10 67.11(9) . . ?
O4 Nd1 O10 73.76(10) . 2_666 ?
O4 Nd1 O3 83.67(12) . . ?
O4 Nd1 O2 131.31(11) . . ?
O4 Nd1 C8 107.85(12) . . ?
O6 Nd1 O1 81.40(11) 2_666 . ?
O6 Nd1 O8 143.39(11) 2_666 . ?
O6 Nd1 O10 65.62(9) 2_666 . ?
O6 Nd1 O10 72.16(10) 2_666 2_666 ?
O6 Nd1 O3 126.60(11) 2_666 . ?
O6 Nd1 O2 77.91(13) 2_666 . ?
O6 Nd1 C8 102.49(13) 2_666 . ?
O8 Nd1 O1 75.32(10) . . ?
O8 Nd1 O10 144.29(12) . 2_666 ?
O8 Nd1 O10 112.82(10) . . ?
O8 Nd1 O3 77.41(12) . . ?
O8 Nd1 O2 107.40(15) . . ?
O8 Nd1 C8 92.49(12) . . ?
O10 Nd1 O1 119.55(9) 2_666 . ?
O10 Nd1 O10 73.62(9) 2_666 . ?
O10 Nd1 C8 77.67(11) 2_666 . ?
O3 Nd1 O1 151.42(11) . . ?
O3 Nd1 O10 144.56(12) . . ?
O3 Nd1 O10 79.43(12) . 2_666 ?
O3 Nd1 O2 52.22(12) . . ?
O3 Nd1 C8 26.09(13) . . ?
O2 Nd1 O1 146.64(11) . . ?
O2 Nd1 O10 139.11(13) . . ?
O2 Nd1 O10 78.27(13) . 2_666 ?
O2 Nd1 C8 26.13(13) . . ?
O9 Nd1 O1 72.14(11) . . ?
O9 Nd1 O4 142.82(11) . . ?
O9 Nd1 O6 75.20(13) . 2_666 ?
O9 Nd1 O8 70.98(14) . . ?
O9 Nd1 O10 142.56(12) . 2_666 ?
O9 Nd1 O10 108.71(12) . . ?
O9 Nd1 O3 106.69(14) . . ?
O9 Nd1 O2 77.41(13) . . ?
O9 Nd1 C8 92.13(13) . . ?
C8 Nd1 O10 151.11(10) . . ?
O1 Co1 N1 114.01(12) . . ?
O1 Co1 N2 93.39(15) . . ?
O5 Co1 O1 116.84(13) . . ?
O5 Co1 N1 127.46(14) . . ?
O5 Co1 N2 86.78(17) . . ?
N1 Co1 N2 77.86(16) . . ?
O7 Co1 O1 97.75(14) . . ?
O7 Co1 O5 93.00(19) . . ?
O7 Co1 N1 92.56(16) . . ?
O7 Co1 N2 167.60(15) . . ?
Co1 O1 Nd1 114.97(11) . . ?
C20 O1 Nd1 104.6(2) . . ?
C20 O1 Co1 140.0(2) . . ?
C1 O4 Nd1 139.4(3) . . ?
C1 O6 Nd1 142.1(3) . 2_666 ?
C30 O8 Nd1 147.1(3) . . ?
Nd1 O10 Nd1 106.38(9) 2_666 . ?
C20 O10 Nd1 165.6(3) . 2_666 ?
C20 O10 Nd1 87.8(2) . . ?
C14 O5 Co1 115.8(3) . . ?
C24 N1 Co1 115.2(3) . . ?
C40 N1 Co1 126.5(4) . . ?
C40 N1 C24 118.2(4) . . ?
C8 O3 Nd1 93.4(3) . . ?
O4 C1 C6 116.9(3) . . ?
O6 C1 O4 128.2(4) . . ?
O6 C1 C6 114.9(3) . . ?
C30 O7 Co1 127.2(3) . . ?
C25 N2 Co1 113.5(3) . . ?
C19 N2 Co1 129.4(4) . . ?
C19 N2 C25 117.1(5) . . ?
C8 O2 Nd1 92.9(3) . . ?
C14 O9 Nd1 158.3(3) . . ?
C12 C4 H4 120.2 . . ?
C22 C4 H4 120.2 . . ?
C22 C4 C12 119.6(5) . . ?
C18 C6 C1 120.2(4) . . ?
C18 C6 C31 118.1(4) . . ?
C31 C6 C1 121.6(4) . . ?
O3 C8 Nd1 60.5(2) . . ?
O3 C8 O2 121.5(4) . . ?
O3 C8 C38 120.6(4) . . ?
O2 C8 Nd1 61.0(2) . . ?
O2 C8 C38 117.6(4) . . ?
C38 C8 Nd1 175.2(3) . . ?
C26 C10 C20 121.1(4) . . ?
C26 C10 C28 119.9(4) . . ?
C28 C10 C20 118.9(4) . . ?
C4 C12 Cl03 117.3(4) . . ?
C4 C12 C16 120.8(4) . . ?
C16 C12 Cl03 121.7(3) . . ?
O5 C14 C16 118.6(3) . . ?
O9 C14 O5 123.2(4) . . ?
O9 C14 C16 118.2(4) . . ?
C12 C16 C14 124.5(4) . . ?
C3 C16 C12 118.9(4) . . ?
C3 C16 C14 116.6(4) . . ?
C6 C18 H18 119.9 . . ?
C6 C18 C27 120.2(5) . . ?
C27 C18 H18 119.9 . . ?
O1 C20 C10 117.3(3) . . ?
O10 C20 O1 121.4(3) . . ?
O10 C20 C10 121.3(3) . . ?
C4 C22 H22 120.1 . . ?
C2 C22 C4 119.7(4) . . ?
C2 C22 H22 120.1 . . ?
N1 C24 C25 117.0(4) . . ?
N1 C24 C35 122.4(5) . . ?
C35 C24 C25 120.6(5) . . ?
C10 C26 Cl04 120.3(3) . . ?
C10 C26 C7 120.3(5) . . ?
C7 C26 Cl04 119.4(4) . . ?
C10 C28 H28 121.0 . . ?
C46 C28 C10 118.0(5) . . ?
C46 C28 H28 121.0 . . ?
O8 C30 O7 126.1(4) . . ?
O8 C30 C36 117.4(4) . . ?
O7 C30 C36 116.4(3) . . ?
C38 C32 Cl07 122.9(4) . . ?
C15 C32 Cl07 116.9(5) . . ?
C15 C32 C38 120.2(5) . . ?
C13 C34 H34 119.9 . . ?
C37 C34 H34 119.9 . . ?
C37 C34 C13 120.2(5) . . ?
C44 C36 C30 123.7(4) . . ?
C44 C36 C17 119.2(4) . . ?
C17 C36 C30 117.1(4) . . ?
C32 C38 C8 124.2(4) . . ?
C47 C38 C8 117.3(4) . . ?
C47 C38 C32 118.5(4) . . ?
N1 C40 H40 118.8 . . ?
N1 C40 C11 122.4(6) . . ?
C11 C40 H40 118.8 . . ?
C15 C42 H42 120.3 . . ?
C15 C42 C33 119.3(5) . . ?
C33 C42 H42 120.3 . . ?
C36 C44 Cl05 121.8(4) . . ?
C36 C44 C13 120.5(6) . . ?
C13 C44 Cl05 117.6(5) . . ?
C28 C46 Cl09 118.0(5) . . ?
C29 C46 Cl09 119.4(4) . . ?
C29 C46 C28 122.6(5) . . ?
C38 C47 H47 120.1 . . ?
C33 C47 C38 119.8(6) . . ?
C33 C47 H47 120.1 . . ?
C16 C3 H3 120.3 . . ?
C16 C3 C2 119.4(5) . . ?
C2 C3 H3 120.3 . . ?
N2 C25 C24 116.3(4) . . ?
N2 C25 C39 123.3(5) . . ?
C39 C25 C24 120.4(5) . . ?
C34 C13 C44 119.3(6) . . ?
C34 C13 H13 120.3 . . ?
C44 C13 H13 120.3 . . ?
C18 C27 Cl0A 118.7(6) . . ?
C43 C27 Cl0A 120.4(5) . . ?
C43 C27 C18 120.8(6) . . ?
C26 C7 H7 120.1 . . ?
C29 C7 C26 119.7(6) . . ?
C29 C7 H7 120.1 . . ?
C46 C29 C7 119.4(4) . . ?
C46 C29 H29 120.3 . . ?
C7 C29 H29 120.3 . . ?
C32 C15 H15 119.4 . . ?
C42 C15 C32 121.1(6) . . ?
C42 C15 H15 119.4 . . ?
C6 C31 Cl06 119.3(4) . . ?
C21 C31 Cl06 119.9(5) . . ?
C21 C31 C6 120.8(5) . . ?
C22 C2 Cl08 119.6(4) . . ?
C22 C2 C3 121.4(5) . . ?
C3 C2 Cl08 119.1(5) . . ?
C42 C33 Cl0B 120.2(4) . . ?
C47 C33 Cl0B 118.8(6) . . ?
C47 C33 C42 121.0(6) . . ?
C36 C17 H17 120.5 . . ?
C36 C17 C37 118.9(6) . . ?
C37 C17 H17 120.5 . . ?
C24 C35 C5 117.9(6) . . ?
C41 C35 C24 117.1(5) . . ?
C41 C35 C5 125.0(5) . . ?
C39 C9 H9 118.8 . . ?
C5 C9 H9 118.8 . . ?
C5 C9 C39 122.4(6) . . ?
C34 C37 Cl0C 120.3(5) . . ?
C34 C37 C17 121.7(6) . . ?
C17 C37 Cl0C 118.0(6) . . ?
N2 C19 H19 118.0 . . ?
N2 C19 C23 123.9(7) . . ?
C23 C19 H19 118.0 . . ?
C25 C39 C9 116.7(6) . . ?
C45 C39 C25 116.6(6) . . ?
C45 C39 C9 126.7(6) . . ?
C35 C5 H5 119.0 . . ?
C9 C5 C35 122.0(5) . . ?
C9 C5 H5 119.0 . . ?
C35 C41 H41 119.8 . . ?
C11 C41 C35 120.5(5) . . ?
C11 C41 H41 119.8 . . ?
C31 C21 H21 119.7 . . ?
C43 C21 C31 120.6(6) . . ?
C43 C21 H21 119.7 . . ?
C27 C43 H43 120.3 . . ?
C21 C43 C27 119.5(5) . . ?
C21 C43 H43 120.3 . . ?
C40 C11 H11 120.2 . . ?
C41 C11 C40 119.5(6) . . ?
C41 C11 H11 120.2 . . ?
C39 C45 H45 120.0 . . ?
C23 C45 C39 119.9(6) . . ?
C23 C45 H45 120.0 . . ?
C19 C23 H23 120.4 . . ?
C45 C23 C19 119.1(7) . . ?
C45 C23 H23 120.4 . . ?
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
Nd1 O1 2.569(3) . ?
Nd1 O4 2.410(3) . ?
Nd1 O6 2.433(3) 2_666 ?
Nd1 O8 2.453(3) . ?
Nd1 O10 2.476(3) 2_666 ?
Nd1 O10 2.940(3) . ?
Nd1 O3 2.465(3) . ?
Nd1 O2 2.475(3) . ?
Nd1 O9 2.402(3) . ?
Nd1 C8 2.827(4) . ?
Co1 O1 2.025(3) . ?
Co1 O5 2.012(3) . ?
Co1 N1 2.068(3) . ?
Co1 O7 1.986(4) . ?
Co1 N2 2.138(4) . ?
Cl03 C12 1.735(5) . ?
Cl04 C26 1.734(6) . ?
Cl05 C44 1.732(6) . ?
Cl06 C31 1.729(6) . ?
Cl07 C32 1.733(6) . ?
Cl08 C2 1.735(6) . ?
Cl09 C46 1.736(6) . ?
Cl0A C27 1.722(6) . ?
Cl0B C33 1.737(7) . ?
Cl0C C37 1.744(7) . ?
O1 C20 1.270(4) . ?
O4 C1 1.246(4) . ?
O6 C1 1.246(5) . ?
O8 C30 1.234(5) . ?
O10 C20 1.225(4) . ?
O5 C14 1.250(5) . ?
N1 C24 1.361(6) . ?
N1 C40 1.319(7) . ?
O3 C8 1.245(6) . ?
C1 C6 1.521(6) . ?
O7 C30 1.243(5) . ?
N2 C25 1.354(6) . ?
N2 C19 1.308(8) . ?
O2 C8 1.247(6) . ?
O9 C14 1.227(5) . ?
C4 H4 0.9300 . ?
C4 C12 1.383(6) . ?
C4 C22 1.373(8) . ?
C6 C18 1.386(6) . ?
C6 C31 1.399(7) . ?
C8 C38 1.508(5) . ?
C10 C20 1.503(5) . ?
C10 C26 1.380(6) . ?
C10 C28 1.399(6) . ?
C12 C16 1.390(6) . ?
C14 C16 1.497(5) . ?
C16 C3 1.385(6) . ?
C18 H18 0.9300 . ?
C18 C27 1.394(8) . ?
C22 H22 0.9300 . ?
C22 C2 1.366(9) . ?
C24 C25 1.425(8) . ?
C24 C35 1.409(6) . ?
C26 C7 1.401(6) . ?
C28 H28 0.9300 . ?
C28 C46 1.386(6) . ?
C30 C36 1.519(6) . ?
C32 C38 1.402(8) . ?
C32 C15 1.395(7) . ?
C34 H34 0.9300 . ?
C34 C13 1.366(10) . ?
C34 C37 1.362(11) . ?
C36 C44 1.389(7) . ?
C36 C17 1.391(7) . ?
C38 C47 1.388(7) . ?
C40 H40 0.9300 . ?
C40 C11 1.397(7) . ?
C42 H42 0.9300 . ?
C42 C15 1.344(10) . ?
C42 C33 1.392(10) . ?
C44 C13 1.406(7) . ?
C46 C29 1.364(9) . ?
C47 H47 0.9300 . ?
C47 C33 1.387(6) . ?
C3 H3 0.9300 . ?
C3 C2 1.385(6) . ?
C25 C39 1.404(8) . ?
C13 H13 0.9300 . ?
C27 C43 1.370(10) . ?
C7 H7 0.9300 . ?
C7 C29 1.373(10) . ?
C29 H29 0.9300 . ?
C15 H15 0.9300 . ?
C31 C21 1.381(8) . ?
C17 H17 0.9300 . ?
C17 C37 1.391(7) . ?
C35 C5 1.419(9) . ?
C35 C41 1.385(10) . ?
C9 H9 0.9300 . ?
C9 C39 1.458(9) . ?
C9 C5 1.321(11) . ?
C19 H19 0.9300 . ?
C19 C23 1.378(10) . ?
C39 C45 1.385(10) . ?
C5 H5 0.9300 . ?
C41 H41 0.9300 . ?
C41 C11 1.349(11) . ?
C21 H21 0.9300 . ?
C21 C43 1.370(10) . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C45 H45 0.9300 . ?
C45 C23 1.357(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
Nd1 O1 C20 O10 -6.3(5) . . . . ?
Nd1 O1 C20 C10 174.5(3) . . . . ?
Nd1 O4 C1 O6 -9.9(7) . . . . ?
Nd1 O4 C1 C6 171.1(3) . . . . ?
Nd1 O6 C1 O4 -12.1(7) 2_666 . . . ?
Nd1 O6 C1 C6 167.0(3) 2_666 . . . ?
Nd1 O8 C30 O7 6.7(9) . . . . ?
Nd1 O8 C30 C36 -169.5(4) . . . . ?
Nd1 O10 C20 O1 174.8(9) 2_666 . . . ?
Nd1 O10 C20 O1 5.3(4) . . . . ?
Nd1 O10 C20 C10 -6.0(14) 2_666 . . . ?
Nd1 O10 C20 C10 -175.5(3) . . . . ?
Nd1 O3 C8 O2 -0.5(5) . . . . ?
Nd1 O3 C8 C38 -174.6(3) . . . . ?
Nd1 O2 C8 O3 0.5(5) . . . . ?
Nd1 O2 C8 C38 174.8(3) . . . . ?
Nd1 O9 C14 O5 -56.5(12) . . . . ?
Nd1 O9 C14 C16 123.0(8) . . . . ?
Co1 O1 C20 O10 165.8(3) . . . . ?
Co1 O1 C20 C10 -13.5(6) . . . . ?
Co1 O5 C14 O9 12.9(7) . . . . ?
Co1 O5 C14 C16 -166.5(3) . . . . ?
Co1 N1 C24 C25 -3.6(4) . . . . ?
Co1 N1 C24 C35 176.4(3) . . . . ?
Co1 N1 C40 C11 -176.5(4) . . . . ?
Co1 O7 C30 O8 -22.3(7) . . . . ?
Co1 O7 C30 C36 153.9(3) . . . . ?
Co1 N2 C25 C24 0.1(5) . . . . ?
Co1 N2 C25 C39 179.6(4) . . . . ?
Co1 N2 C19 C23 -178.2(6) . . . . ?
Cl03 C12 C16 C14 -1.0(6) . . . . ?
Cl03 C12 C16 C3 178.8(3) . . . . ?
Cl04 C26 C7 C29 179.3(4) . . . . ?
Cl05 C44 C13 C34 -180.0(5) . . . . ?
Cl06 C31 C21 C43 -179.4(5) . . . . ?
Cl07 C32 C38 C8 -4.3(7) . . . . ?
Cl07 C32 C38 C47 175.9(4) . . . . ?
Cl07 C32 C15 C42 -177.4(5) . . . . ?
Cl09 C46 C29 C7 -179.5(4) . . . . ?
Cl0A C27 C43 C21 179.8(5) . . . . ?
O4 C1 C6 C18 106.9(5) . . . . ?
O4 C1 C6 C31 -76.4(5) . . . . ?
O6 C1 C6 C18 -72.3(5) . . . . ?
O6 C1 C6 C31 104.4(5) . . . . ?
O8 C30 C36 C44 -135.4(5) . . . . ?
O8 C30 C36 C17 45.8(6) . . . . ?
O5 C14 C16 C12 -44.4(7) . . . . ?
O5 C14 C16 C3 135.8(5) . . . . ?
N1 C24 C25 N2 2.3(6) . . . . ?
N1 C24 C25 C39 -177.2(4) . . . . ?
N1 C24 C35 C5 178.2(4) . . . . ?
N1 C24 C35 C41 -0.1(6) . . . . ?
N1 C40 C11 C41 1.0(9) . . . . ?
O3 C8 C38 C32 -23.7(7) . . . . ?
O3 C8 C38 C47 156.1(5) . . . . ?
C1 C6 C18 C27 175.4(4) . . . . ?
C1 C6 C31 Cl06 3.8(6) . . . . ?
C1 C6 C31 C21 -175.0(5) . . . . ?
O7 C30 C36 C44 48.0(6) . . . . ?
O7 C30 C36 C17 -130.7(5) . . . . ?
N2 C25 C39 C9 178.0(5) . . . . ?
N2 C25 C39 C45 -1.1(8) . . . . ?
N2 C19 C23 C45 -1.0(14) . . . . ?
O2 C8 C38 C32 161.9(5) . . . . ?
O2 C8 C38 C47 -18.3(6) . . . . ?
O9 C14 C16 C12 136.2(5) . . . . ?
O9 C14 C16 C3 -43.6(6) . . . . ?
C4 C12 C16 C14 -176.9(4) . . . . ?
C4 C12 C16 C3 2.8(6) . . . . ?
C4 C22 C2 Cl08 -178.7(4) . . . . ?
C4 C22 C2 C3 3.1(8) . . . . ?
C6 C18 C27 Cl0A -178.7(4) . . . . ?
C6 C18 C27 C43 -0.1(8) . . . . ?
C6 C31 C21 C43 -0.6(9) . . . . ?
C8 C38 C47 C33 -177.0(4) . . . . ?
C10 C26 C7 C29 -1.1(7) . . . . ?
C10 C28 C46 Cl09 177.4(3) . . . . ?
C10 C28 C46 C29 -1.2(7) . . . . ?
C12 C4 C22 C2 0.6(7) . . . . ?
C12 C16 C3 C2 0.8(7) . . . . ?
C14 C16 C3 C2 -179.4(4) . . . . ?
C16 C3 C2 Cl08 178.0(4) . . . . ?
C16 C3 C2 C22 -3.8(8) . . . . ?
C18 C6 C31 Cl06 -179.5(4) . . . . ?
C18 C6 C31 C21 1.7(7) . . . . ?
C18 C27 C43 C21 1.3(10) . . . . ?
C20 C10 C26 Cl04 -3.5(5) . . . . ?
C20 C10 C26 C7 177.0(4) . . . . ?
C20 C10 C28 C46 -175.9(4) . . . . ?
C22 C4 C12 Cl03 -179.7(4) . . . . ?
C22 C4 C12 C16 -3.6(7) . . . . ?
C24 N1 C40 C11 -0.2(7) . . . . ?
C24 C25 C39 C9 -2.5(7) . . . . ?
C24 C25 C39 C45 178.4(5) . . . . ?
C24 C35 C5 C9 0.8(8) . . . . ?
C24 C35 C41 C11 0.9(8) . . . . ?
C26 C10 C20 O1 -70.9(5) . . . . ?
C26 C10 C20 O10 109.8(5) . . . . ?
C26 C10 C28 C46 2.2(6) . . . . ?
C26 C7 C29 C46 2.1(8) . . . . ?
C28 C10 C20 O1 107.2(4) . . . . ?
C28 C10 C20 O10 -72.1(5) . . . . ?
C28 C10 C26 Cl04 178.5(3) . . . . ?
C28 C10 C26 C7 -1.1(6) . . . . ?
C28 C46 C29 C7 -1.0(8) . . . . ?
C30 C36 C44 Cl05 2.4(6) . . . . ?
C30 C36 C44 C13 179.2(5) . . . . ?
C30 C36 C17 C37 178.1(5) . . . . ?
C32 C38 C47 C33 2.8(7) . . . . ?
C36 C44 C13 C34 3.1(8) . . . . ?
C36 C17 C37 Cl0C -177.7(4) . . . . ?
C36 C17 C37 C34 2.5(9) . . . . ?
C38 C32 C15 C42 1.5(10) . . . . ?
C38 C47 C33 Cl0B 177.4(4) . . . . ?
C38 C47 C33 C42 -1.5(8) . . . . ?
C40 N1 C24 C25 179.7(4) . . . . ?
C40 N1 C24 C35 -0.3(6) . . . . ?
C44 C36 C17 C37 -0.7(7) . . . . ?
C25 N2 C19 C23 -0.5(11) . . . . ?
C25 C24 C35 C5 -1.8(6) . . . . ?
C25 C24 C35 C41 180.0(4) . . . . ?
C25 C39 C45 C23 -0.4(11) . . . . ?
C13 C34 C37 Cl0C 178.7(5) . . . . ?
C13 C34 C37 C17 -1.6(10) . . . . ?
C15 C32 C38 C8 177.0(5) . . . . ?
C15 C32 C38 C47 -2.8(8) . . . . ?
C15 C42 C33 Cl0B -178.8(5) . . . . ?
C15 C42 C33 C47 0.1(10) . . . . ?
C31 C6 C18 C27 -1.3(7) . . . . ?
C31 C21 C43 C27 -0.9(10) . . . . ?
C33 C42 C15 C32 -0.1(10) . . . . ?
C17 C36 C44 Cl05 -178.9(4) . . . . ?
C17 C36 C44 C13 -2.1(7) . . . . ?
C35 C24 C25 N2 -177.7(4) . . . . ?
C35 C24 C25 C39 2.7(6) . . . . ?
C35 C41 C11 C40 -1.4(9) . . . . ?
C9 C39 C45 C23 -179.5(7) . . . . ?
C37 C34 C13 C44 -1.2(10) . . . . ?
C19 N2 C25 C24 -178.0(5) . . . . ?
C19 N2 C25 C39 1.6(8) . . . . ?
C39 C9 C5 C35 -0.6(9) . . . . ?
C39 C45 C23 C19 1.5(14) . . . . ?
C5 C35 C41 C11 -177.2(6) . . . . ?
C5 C9 C39 C25 1.5(9) . . . . ?
C5 C9 C39 C45 -179.5(7) . . . . ?
C41 C35 C5 C9 178.8(6) . . . . ?
