#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249611.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_7249611
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         2666.817
_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'
_symmetry_Int_Tables_number      14
_atom_sites_solution_primary     dual
_audit_creation_date             2022-05-21
_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                 107.142(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.6868(7)
_cell_length_b                   27.5022(13)
_cell_length_c                   14.2474(7)
_cell_measurement_reflns_used    9630
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.86
_cell_measurement_theta_min      2.46
_cell_volume                     5124.7(4)
_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  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0748
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            160180
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9984
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         26.05
_diffrn_reflns_theta_min         1.96
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.905
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_description       block
_exptl_crystal_F_000             2632.488
_refine_diff_density_max         1.0610
_refine_diff_density_min         -0.9860
_refine_diff_density_rms         0.0942
_refine_ls_d_res_high            0.8093
_refine_ls_d_res_low             10.3960
_refine_ls_goodness_of_fit_ref   1.1423
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    46
_refine_ls_number_parameters     640
_refine_ls_number_reflns         10110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1423
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0147P)²+9.9534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0709
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -16
_reflns_limit_k_max              33
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              -9
_reflns_number_gt                8719
_reflns_number_total             10110
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_original_sg_symbol_Hall     '-P 2ybc (x-z,y,z)'
_cod_database_code               7249611
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C26(H26), C34(H34), C36(H36), C38(H38), C42(H42),
 C46(H46), C3(H3), C13(H13), C27(H27), C7(H7), C29(H29), C33(H33), C17(H17),
 C9(H9), C19(H19), C5(H5), C41(H41), C21(H21), C43(H43), C45(H45), C23(H23)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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_refinement_flags_posn
Nd1 Nd 0.580870(12) 0.562007(6) 0.523298(12) 0.02910(6) Uani 1.000000 .
Co1 Co 0.74195(4) 0.684974(19) 0.61446(4) 0.04813(14) Uani 1.000000 .
Cl1 Cl 0.45969(11) 0.48432(7) 0.84004(11) 0.0908(4) Uani 1.000000 .
Cl4 Cl 0.80674(10) 0.58958(5) 0.93572(10) 0.0764(4) Uani 1.000000 .
Cl6 Cl 0.88982(11) 0.49308(5) 0.57433(13) 0.0935(5) Uani 1.000000 .
Cl8 Cl 0.16961(10) 0.65282(6) 0.29521(12) 0.0934(5) Uani 1.000000 .
Cl10 Cl 0.48117(13) 0.80098(5) 0.54815(14) 0.1031(5) Uani 1.000000 .
Cl5 Cl 0.80317(14) 0.48675(7) 0.23920(13) 0.1121(6) Uani 1.000000 .
Cl3 Cl 0.80209(15) 0.29263(5) 0.36824(13) 0.1052(6) Uani 1.000000 .
Cl7 Cl 0.87212(13) 0.70649(6) 0.34549(16) 0.1123(6) Uani 1.000000 .
Cl2 Cl 0.92127(12) 0.45325(10) 0.89901(16) 0.1464(9) Uani 1.000000 .
O1 O 0.5564(2) 0.48930(9) 0.60624(18) 0.0452(6) Uani 1.000000 .
Cl9 Cl 0.35105(16) 0.63855(13) 0.87544(19) 0.1839(14) Uani 1.000000 .
O4 O 0.6714(2) 0.49760(9) 0.4764(2) 0.0530(7) Uani 1.000000 .
O6 O 0.5832(2) 0.42844(10) 0.4540(3) 0.0593(8) Uani 1.000000 .
O8 O 0.6078(2) 0.71775(10) 0.5475(2) 0.0610(8) Uani 1.000000 .
O10 O 0.5448(2) 0.64524(10) 0.5109(3) 0.0659(9) Uani 1.000000 .
O5 O 0.4870(2) 0.42696(10) 0.6563(2) 0.0609(8) Uani 1.000000 .
O3 O 0.6564(2) 0.58447(11) 0.68717(19) 0.0554(7) Uani 1.000000 .
O7 O 0.7276(2) 0.59815(10) 0.4982(2) 0.0522(7) Uani 1.000000 .
O2 O 0.6911(2) 0.66213(11) 0.7267(2) 0.0595(8) Uani 1.000000 .
N1 N 0.8218(3) 0.74954(12) 0.6517(3) 0.0536(9) Uani 1.000000 .
C1 C 0.6635(3) 0.45263(14) 0.4663(3) 0.0437(9) Uani 1.000000 .
C4 C 0.7583(3) 0.42389(14) 0.4674(3) 0.0426(8) Uani 1.000000 .
O9 O 0.7875(2) 0.67141(11) 0.4942(2) 0.0633(8) Uani 1.000000 .
C6 C 0.5495(3) 0.46114(13) 0.6734(3) 0.0399(8) Uani 1.000000 .
C8 C 0.5345(3) 0.68995(13) 0.5124(3) 0.0431(8) Uani 1.000000 .
N2 N 0.8876(3) 0.65948(14) 0.7047(3) 0.0599(9) Uani 1.000000 .
C10 C 0.6215(3) 0.46673(13) 0.7745(3) 0.0426(8) Uani 1.000000 .
C12 C 0.8020(3) 0.61501(16) 0.3722(3) 0.0480(9) Uani 1.000000 .
C14 C 0.7875(3) 0.56644(17) 0.3445(3) 0.0540(10) Uani 1.000000 .
H14 H 0.7546(3) 0.54594(17) 0.3774(3) 0.0649(12) Uiso 1.000000 R
C16 C 0.7434(3) 0.37839(14) 0.4241(3) 0.0495(9) Uani 1.000000 .
H16 H 0.6771(3) 0.36686(14) 0.3973(3) 0.0594(11) Uiso 1.000000 R
C18 C 0.6188(3) 0.61661(15) 0.8265(3) 0.0493(9) Uani 1.000000 .
C20 C 0.8583(3) 0.43945(16) 0.5084(3) 0.0555(10) Uani 1.000000 .
C22 C 0.6790(3) 0.60344(16) 0.9188(3) 0.0534(10) Uani 1.000000 .
C24 C 0.7691(3) 0.62969(14) 0.4602(3) 0.0410(8) Uani 1.000000 .
C26 C 0.7251(3) 0.46132(17) 0.7879(3) 0.0574(11) Uani 1.000000 .
H26 H 0.7496(3) 0.45796(17) 0.7339(3) 0.0689(13) Uiso 1.000000 R
C28 C 0.6592(3) 0.62117(15) 0.7401(3) 0.0450(9) Uani 1.000000 .
C30 C 0.5885(3) 0.47377(16) 0.8558(3) 0.0551(10) Uani 1.000000 .
C32 C 0.4294(3) 0.71011(15) 0.4673(3) 0.0457(9) Uani 1.000000 .
C34 C 0.5171(4) 0.6274(2) 0.8149(4) 0.0805(16) Uani 1.000000 .
H34 H 0.4743(4) 0.6358(2) 0.7533(4) 0.0966(19) Uiso 1.000000 R
C36 C 0.7881(4) 0.79352(16) 0.6210(4) 0.0674(13) Uani 1.000000 .
H36 H 0.7210(4) 0.79714(16) 0.5815(4) 0.0809(16) Uiso 1.000000 R
C38 C 0.6563(4) 0.47409(19) 0.9494(3) 0.0703(13) Uani 1.000000 .
H38 H 0.6326(4) 0.47904(19) 1.0035(3) 0.0844(16) Uiso 1.000000 R
C40 C 0.4000(4) 0.75775(16) 0.4773(4) 0.0629(12) Uani 1.000000 .
C42 C 0.3562(3) 0.67850(15) 0.4099(3) 0.0505(10) Uani 1.000000 .
H42 H 0.3742(3) 0.64649(15) 0.4019(3) 0.0606(12) Uiso 1.000000 R
C44 C 0.9194(3) 0.74429(18) 0.7089(3) 0.0576(11) Uani 1.000000 .
C46 C 0.9167(4) 0.6145(2) 0.7334(5) 0.0828(16) Uani 1.000000 .
H46 H 0.8717(4) 0.5890(2) 0.7090(5) 0.099(2) Uiso 1.000000 R
C47 C 0.8207(4) 0.5481(2) 0.2697(3) 0.0740(15) Uani 1.000000 .
C3 C 0.7577(4) 0.46713(19) 0.9621(3) 0.0750(14) Uani 1.000000 .
H3 H 0.8035(4) 0.46660(19) 1.0250(3) 0.0900(17) Uiso 1.000000 R
C25 C 0.8245(4) 0.34982(16) 0.4201(3) 0.0621(12) Uani 1.000000 .
C13 C 0.2302(4) 0.7407(2) 0.3733(5) 0.0877(17) Uani 1.000000 .
H13 H 0.1642(4) 0.7512(2) 0.3411(5) 0.105(2) Uiso 1.000000 R
C27 C 0.3007(5) 0.7725(2) 0.4298(5) 0.096(2) Uani 1.000000 .
H27 H 0.2816(5) 0.8045(2) 0.4364(5) 0.115(2) Uiso 1.000000 R
C7 C 0.9391(4) 0.4110(2) 0.5021(4) 0.0780(15) Uani 1.000000 .
H7 H 1.0055(4) 0.4224(2) 0.5285(4) 0.0936(18) Uiso 1.000000 R
C29 C 0.8505(6) 0.83507(19) 0.6464(5) 0.0869(18) Uani 1.000000 .
H29 H 0.8256(6) 0.86557(19) 0.6229(5) 0.104(2) Uiso 1.000000 R
C15 C 0.7922(4) 0.4609(2) 0.8820(4) 0.0711(13) Uani 1.000000 .
C31 C 0.2582(3) 0.69377(18) 0.3650(3) 0.0616(12) Uani 1.000000 .
C2 C 0.9535(3) 0.69642(19) 0.7402(3) 0.0600(11) Uani 1.000000 .
C33 C 0.6402(4) 0.6019(2) 0.9977(3) 0.0764(15) Uani 1.000000 .
H33 H 0.6822(4) 0.5932(2) 1.0594(3) 0.0916(18) Uiso 1.000000 R
C17 C 0.9480(6) 0.8298(2) 0.7060(5) 0.095(2) Uani 1.000000 .
H17 H 0.9897(6) 0.8570(2) 0.7246(5) 0.114(3) Uiso 1.000000 R
C35 C 0.9856(4) 0.7841(2) 0.7391(4) 0.0759(16) Uani 1.000000 .
C9 C 0.9233(4) 0.3666(2) 0.4580(4) 0.0799(16) Uani 1.000000 .
H9 H 0.9783(4) 0.3478(2) 0.4535(4) 0.0959(19) Uiso 1.000000 R
C37 C 0.8497(3) 0.6453(2) 0.3202(4) 0.0700(14) Uani 1.000000 .
C19 C 1.0785(5) 0.6408(3) 0.8347(5) 0.105(2) Uani 1.000000 .
H19 H 1.1420(5) 0.6341(3) 0.8790(5) 0.126(3) Uiso 1.000000 R
C39 C 1.0520(4) 0.6888(3) 0.8055(4) 0.0820(17) Uani 1.000000 .
C5 C 1.0861(5) 0.7749(3) 0.8040(5) 0.102(2) Uani 1.000000 .
H5 H 1.1312(5) 0.8008(3) 0.8242(5) 0.123(3) Uiso 1.000000 R
C41 C 1.1162(5) 0.7304(4) 0.8360(5) 0.109(3) Uani 1.000000 .
H41 H 1.1812(5) 0.7261(4) 0.8796(5) 0.131(3) Uiso 1.000000 R
C21 C 0.8823(4) 0.6255(3) 0.2433(5) 0.097(2) Uani 1.000000 .
H21 H 0.9135(4) 0.6455(3) 0.2079(5) 0.117(3) Uiso 1.000000 R
C43 C 0.8686(5) 0.5770(3) 0.2199(4) 0.098(2) Uani 1.000000 .
H43 H 0.8921(5) 0.5640(3) 0.1702(4) 0.118(3) Uiso 1.000000 R
C11 C 0.4790(4) 0.6257(3) 0.8939(4) 0.0918(19) Uani 1.000000 .
C45 C 1.0123(5) 0.6041(3) 0.7988(6) 0.108(2) Uani 1.000000 .
H45 H 1.0304(5) 0.5722(3) 0.8176(6) 0.129(3) Uiso 1.000000 R
C23 C 0.5397(5) 0.6133(2) 0.9850(4) 0.0904(18) Uani 1.000000 .
H23 H 0.5132(5) 0.6126(2) 1.0380(4) 0.109(2) Uiso 1.000000 R
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Nd -0.03794 3.14107 22.68450 19.68470 12.77400 2.85137 2.66248 0.21063 15.88500
137.90300 1.98485994339
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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
O4 Nd1 O1 71.07(9) . . ?
O4 Nd1 O1 74.05(9) . 3_666 ?
O6 Nd1 O1 69.26(10) 3_666 3_666 ?
O6 Nd1 O1 75.51(10) 3_666 . ?
O6 Nd1 O4 135.67(9) 3_666 . ?
O10 Nd1 O1 112.46(9) . 3_666 ?
O10 Nd1 O1 142.89(11) . . ?
O10 Nd1 O4 145.87(11) . . ?
O10 Nd1 O6 73.44(10) . 3_666 ?
O5 Nd1 O1 123.29(9) 3_666 . ?
O5 Nd1 O1 50.55(8) 3_666 3_666 ?
O5 Nd1 O4 82.43(11) 3_666 . ?
O5 Nd1 O6 92.61(11) 3_666 3_666 ?
O5 Nd1 O10 78.16(11) 3_666 . ?
O3 Nd1 O1 149.09(9) . 3_666 ?
O3 Nd1 O1 79.24(9) . . ?
O3 Nd1 O4 111.37(11) . . ?
O3 Nd1 O6 89.57(11) . 3_666 ?
O3 Nd1 O10 80.70(11) . . ?
O3 Nd1 O5 157.15(10) . 3_666 ?
O7 Nd1 O1 125.77(9) . 3_666 ?
O7 Nd1 O1 132.45(10) . . ?
O7 Nd1 O4 74.50(9) . . ?
O7 Nd1 O6 148.72(10) . 3_666 ?
O7 Nd1 O10 75.32(10) . . ?
O7 Nd1 O5 82.43(10) . 3_666 ?
O7 Nd1 O3 83.94(10) . . ?
O2 Co1 O8 92.02(13) . . ?
N1 Co1 O8 94.35(14) . . ?
N1 Co1 O2 110.04(13) . . ?
O9 Co1 O8 98.44(14) . . ?
O9 Co1 O2 151.14(12) . . ?
O9 Co1 N1 95.96(12) . . ?
N2 Co1 O8 170.17(14) . . ?
N2 Co1 O2 84.28(13) . . ?
N2 Co1 N1 78.46(15) . . ?
N2 Co1 O9 89.05(14) . . ?
C6 O1 Nd1 160.6(2) . . ?
C6 O1 Nd1 90.3(2) . 3_666 ?
C1 O4 Nd1 137.7(2) . . ?
C1 O6 Nd1 138.4(2) . 3_666 ?
C8 O8 Co1 115.5(3) . . ?
C8 O10 Nd1 173.5(3) . . ?
C6 O5 Nd1 97.9(2) . 3_666 ?
C28 O3 Nd1 137.6(3) . . ?
C24 O7 Nd1 151.3(3) . . ?
C28 O2 Co1 128.4(3) . . ?
C36 N1 Co1 126.4(3) . . ?
C44 N1 Co1 114.6(3) . . ?
C44 N1 C36 118.9(4) . . ?
O6 C1 O4 125.9(3) . . ?
C4 C1 O4 118.1(3) . . ?
C4 C1 O6 116.0(3) . . ?
C16 C4 C1 117.0(3) . . ?
C20 C4 C1 125.3(4) . . ?
C20 C4 C16 117.7(3) . . ?
C24 O9 Co1 115.0(3) . . ?
O5 C6 O1 121.2(3) . . ?
C10 C6 O1 119.6(3) . . ?
C10 C6 O5 119.1(3) . . ?
O10 C8 O8 122.4(4) . . ?
C32 C8 O8 120.2(3) . . ?
C32 C8 O10 117.3(4) . . ?
C46 N2 Co1 129.0(4) . . ?
C2 N2 Co1 112.2(3) . . ?
C2 N2 C46 118.6(4) . . ?
C26 C10 C6 118.8(3) . . ?
C30 C10 C6 122.6(4) . . ?
C30 C10 C26 118.5(4) . . ?
C24 C12 C14 116.2(3) . . ?
C37 C12 C14 118.1(4) . . ?
C37 C12 C24 125.6(4) . . ?
H14 C14 C12 119.3(2) . . ?
C47 C14 C12 121.5(5) . . ?
C47 C14 H14 119.3(3) . . ?
H16 C16 C4 119.3(2) . . ?
C25 C16 C4 121.4(4) . . ?
C25 C16 H16 119.3(3) . . ?
C28 C18 C22 123.1(4) . . ?
C34 C18 C22 117.8(4) . . ?
C34 C18 C28 119.1(4) . . ?
C4 C20 Cl6 123.2(3) . . ?
C7 C20 Cl6 116.2(4) . . ?
C7 C20 C4 120.5(4) . . ?
C18 C22 Cl4 119.0(3) . . ?
C33 C22 Cl4 119.7(4) . . ?
C33 C22 C18 121.4(4) . . ?
O9 C24 O7 122.8(4) . . ?
C12 C24 O7 117.5(3) . . ?
C12 C24 O9 119.7(3) . . ?
H26 C26 C10 120.1(2) . . ?
C15 C26 C10 119.8(4) . . ?
C15 C26 H26 120.1(3) . . ?
O2 C28 O3 125.9(4) . . ?
C18 C28 O3 118.3(4) . . ?
C18 C28 O2 115.7(3) . . ?
C10 C30 Cl1 119.2(3) . . ?
C38 C30 Cl1 119.4(4) . . ?
C38 C30 C10 121.3(4) . . ?
C40 C32 C8 125.1(4) . . ?
C42 C32 C8 117.0(3) . . ?
C42 C32 C40 117.9(4) . . ?
H34 C34 C18 119.8(3) . . ?
C11 C34 C18 120.4(5) . . ?
C11 C34 H34 119.8(3) . . ?
H36 C36 N1 118.9(3) . . ?
C29 C36 N1 122.1(5) . . ?
C29 C36 H36 118.9(4) . . ?
H38 C38 C30 120.1(3) . . ?
C3 C38 C30 119.7(4) . . ?
C3 C38 H38 120.1(3) . . ?
C32 C40 Cl10 123.5(3) . . ?
C27 C40 Cl10 116.8(4) . . ?
C27 C40 C32 119.8(5) . . ?
H42 C42 C32 119.4(2) . . ?
C31 C42 C32 121.2(4) . . ?
C31 C42 H42 119.4(3) . . ?
C2 C44 N1 117.5(4) . . ?
C35 C44 N1 122.3(5) . . ?
C35 C44 C2 120.2(5) . . ?
H46 C46 N2 118.9(3) . . ?
C45 C46 N2 122.2(6) . . ?
C45 C46 H46 118.9(4) . . ?
C14 C47 Cl5 119.9(4) . . ?
C43 C47 Cl5 119.3(5) . . ?
C43 C47 C14 120.8(6) . . ?
H3 C3 C38 120.1(3) . . ?
C15 C3 C38 119.8(4) . . ?
C15 C3 H3 120.1(3) . . ?
C16 C25 Cl3 119.6(4) . . ?
C9 C25 Cl3 120.1(4) . . ?
C9 C25 C16 120.2(4) . . ?
C27 C13 H13 120.4(3) . . ?
C31 C13 H13 120.4(3) . . ?
C31 C13 C27 119.2(5) . . ?
C13 C27 C40 121.1(5) . . ?
H27 C27 C40 119.4(3) . . ?
H27 C27 C13 119.4(3) . . ?
H7 C7 C20 119.4(3) . . ?
C9 C7 C20 121.2(5) . . ?
C9 C7 H7 119.4(3) . . ?
H29 C29 C36 120.6(4) . . ?
C17 C29 C36 118.8(6) . . ?
C17 C29 H29 120.6(4) . . ?
C26 C15 Cl2 119.9(4) . . ?
C3 C15 Cl2 119.3(4) . . ?
C3 C15 C26 120.9(5) . . ?
C42 C31 Cl8 119.4(4) . . ?
C13 C31 Cl8 119.9(4) . . ?
C13 C31 C42 120.7(5) . . ?
C44 C2 N2 117.2(4) . . ?
C39 C2 N2 122.5(5) . . ?
C39 C2 C44 120.3(5) . . ?
H33 C33 C22 120.0(3) . . ?
C23 C33 C22 119.9(5) . . ?
C23 C33 H33 120.0(3) . . ?
H17 C17 C29 119.8(4) . . ?
C35 C17 C29 120.4(5) . . ?
C35 C17 H17 119.8(3) . . ?
C17 C35 C44 117.4(5) . . ?
C5 C35 C44 118.0(6) . . ?
C5 C35 C17 124.6(6) . . ?
C7 C9 C25 118.9(4) . . ?
H9 C9 C25 120.5(3) . . ?
H9 C9 C7 120.5(3) . . ?
C12 C37 Cl7 123.4(4) . . ?
C21 C37 Cl7 117.4(4) . . ?
C21 C37 C12 119.2(6) . . ?
C39 C19 H19 119.8(4) . . ?
C45 C19 H19 119.8(4) . . ?
C45 C19 C39 120.4(6) . . ?
C19 C39 C2 116.7(6) . . ?
C41 C39 C2 117.8(7) . . ?
C41 C39 C19 125.6(6) . . ?
H5 C5 C35 119.2(4) . . ?
C41 C5 C35 121.6(6) . . ?
C41 C5 H5 119.2(4) . . ?
C5 C41 C39 122.1(6) . . ?
H41 C41 C39 119.0(4) . . ?
H41 C41 C5 119.0(4) . . ?
H21 C21 C37 119.6(4) . . ?
C43 C21 C37 120.8(5) . . ?
C43 C21 H21 119.6(3) . . ?
C21 C43 C47 119.6(5) . . ?
H43 C43 C47 120.2(4) . . ?
H43 C43 C21 120.2(3) . . ?
C34 C11 Cl9 118.7(5) . . ?
C23 C11 Cl9 120.1(4) . . ?
C23 C11 C34 121.2(5) . . ?
C19 C45 C46 119.5(7) . . ?
H45 C45 C46 120.2(4) . . ?
H45 C45 C19 120.2(4) . . ?
C11 C23 C33 119.3(5) . . ?
H23 C23 C33 120.4(3) . . ?
H23 C23 C11 120.4(3) . . ?
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 2.623(3) 3_666 ?
Nd1 O1 2.396(2) . ?
Nd1 O4 2.368(2) . ?
Nd1 O6 2.376(3) 3_666 ?
Nd1 O10 2.337(3) . ?
Nd1 O5 2.470(3) 3_666 ?
Nd1 O3 2.341(3) . ?
Nd1 O7 2.361(3) . ?
Co1 O8 2.016(3) . ?
Co1 O2 2.022(3) . ?
Co1 N1 2.070(3) . ?
Co1 O9 2.023(3) . ?
Co1 N2 2.147(4) . ?
Cl1 C30 1.735(5) . ?
Cl4 C22 1.735(4) . ?
Cl6 C20 1.733(5) . ?
Cl8 C31 1.737(5) . ?
Cl10 C40 1.733(5) . ?
Cl5 C47 1.741(6) . ?
Cl3 C25 1.726(5) . ?
Cl7 C37 1.730(6) . ?
Cl2 C15 1.723(5) . ?
O1 C6 1.256(4) . ?
Cl9 C11 1.730(6) . ?
O4 C1 1.246(4) . ?
O6 C1 1.252(5) . ?
O8 C8 1.243(5) . ?
O10 C8 1.239(4) . ?
O5 C6 1.245(4) . ?
O3 C28 1.253(5) . ?
O7 C24 1.244(4) . ?
O2 C28 1.243(5) . ?
N1 C36 1.322(6) . ?
N1 C44 1.353(6) . ?
C1 C4 1.515(5) . ?
C4 C16 1.383(5) . ?
C4 C20 1.388(6) . ?
O9 C24 1.242(5) . ?
C6 C10 1.494(5) . ?
C8 C32 1.498(5) . ?
N2 C46 1.327(6) . ?
N2 C2 1.353(6) . ?
C10 C26 1.381(6) . ?
C10 C30 1.376(5) . ?
C12 C14 1.390(6) . ?
C12 C24 1.507(5) . ?
C12 C37 1.398(6) . ?
C14 H14 0.9300 . ?
C14 C47 1.371(6) . ?
C16 H16 0.9300 . ?
C16 C25 1.375(5) . ?
C18 C22 1.379(6) . ?
C18 C28 1.496(5) . ?
C18 C34 1.385(6) . ?
C20 C7 1.378(6) . ?
C22 C33 1.377(6) . ?
C26 H26 0.9300 . ?
C26 C15 1.384(6) . ?
C30 C38 1.382(6) . ?
C32 C40 1.390(6) . ?
C32 C42 1.395(6) . ?
C34 H34 0.9300 . ?
C34 C11 1.373(7) . ?
C36 H36 0.9300 . ?
C36 C29 1.409(7) . ?
C38 H38 0.9300 . ?
C38 C3 1.360(7) . ?
C40 C27 1.389(7) . ?
C42 H42 0.9300 . ?
C42 C31 1.370(6) . ?
C44 C2 1.424(7) . ?
C44 C35 1.405(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.394(8) . ?
C47 C43 1.356(9) . ?
C3 H3 0.9300 . ?
C3 C15 1.369(7) . ?
C25 C9 1.379(7) . ?
C13 H13 0.9300 . ?
C13 C27 1.373(8) . ?
C13 C31 1.363(7) . ?
C27 H27 0.9300 . ?
C7 H7 0.9300 . ?
C7 C9 1.363(8) . ?
C29 H29 0.9300 . ?
C29 C17 1.363(9) . ?
C2 C39 1.409(7) . ?
C33 H33 0.9300 . ?
C33 C23 1.370(7) . ?
C17 H17 0.9300 . ?
C17 C35 1.386(9) . ?
C35 C5 1.435(9) . ?
C9 H9 0.9300 . ?
C37 C21 1.408(8) . ?
C19 H19 0.9300 . ?
C19 C39 1.401(9) . ?
C19 C45 1.352(10) . ?
C39 C41 1.429(10) . ?
C5 H5 0.9300 . ?
C5 C41 1.330(10) . ?
C41 H41 0.9300 . ?
C21 H21 0.9300 . ?
C21 C43 1.375(9) . ?
C43 H43 0.9300 . ?
C11 C23 1.361(8) . ?
C45 H45 0.9300 . ?
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 C6 O5 145.0(8) . . . . ?
Nd1 O1 C6 O5 -3.1(2) 3_666 . . . ?
Nd1 O1 C6 C10 -38.8(8) . . . . ?
Nd1 O1 C6 C10 173.13(18) 3_666 . . . ?
Nd1 O4 C1 O6 21.3(4) . . . . ?
Nd1 O4 C1 C4 -159.7(4) . . . . ?
Nd1 O6 C1 O4 -18.3(5) 3_666 . . . ?
Nd1 O6 C1 C4 162.6(4) 3_666 . . . ?
Nd1 O5 C6 O1 3.3(3) 3_666 . . . ?
Nd1 O5 C6 C10 -172.93(19) 3_666 . . . ?
Nd1 O3 C28 O2 -59.7(4) . . . . ?
Nd1 O3 C28 C18 118.9(4) . . . . ?
Nd1 O7 C24 O9 81.4(5) . . . . ?
Nd1 O7 C24 C12 -101.5(5) . . . . ?
Co1 O8 C8 O10 -6.1(3) . . . . ?
Co1 O8 C8 C32 175.6(2) . . . . ?
Co1 O2 C28 O3 3.4(4) . . . . ?
Co1 O2 C28 C18 -175.2(3) . . . . ?
Co1 N1 C36 C29 -176.4(4) . . . . ?
Co1 N1 C44 C2 -3.0(3) . . . . ?
Co1 N1 C44 C35 178.3(3) . . . . ?
Co1 O9 C24 O7 -1.4(3) . . . . ?
Co1 O9 C24 C12 -178.4(2) . . . . ?
Co1 N2 C46 C45 -174.8(5) . . . . ?
Co1 N2 C2 C44 -3.4(3) . . . . ?
Co1 N2 C2 C39 176.5(3) . . . . ?
Cl1 C30 C10 C6 -8.4(4) . . . . ?
Cl1 C30 C10 C26 176.1(3) . . . . ?
Cl1 C30 C38 C3 -178.2(4) . . . . ?
Cl4 C22 C18 C28 -2.1(4) . . . . ?
Cl4 C22 C18 C34 179.8(4) . . . . ?
Cl4 C22 C33 C23 179.3(5) . . . . ?
Cl6 C20 C4 C1 5.4(5) . . . . ?
Cl6 C20 C4 C16 -174.3(3) . . . . ?
Cl6 C20 C7 C9 175.4(4) . . . . ?
Cl8 C31 C42 C32 -179.4(3) . . . . ?
Cl8 C31 C13 C27 179.1(5) . . . . ?
Cl10 C40 C32 C8 -2.3(5) . . . . ?
Cl10 C40 C32 C42 178.6(4) . . . . ?
Cl10 C40 C27 C13 -178.9(5) . . . . ?
Cl5 C47 C14 C12 178.7(3) . . . . ?
Cl5 C47 C43 C21 179.7(5) . . . . ?
Cl3 C25 C16 C4 178.3(3) . . . . ?
Cl3 C25 C9 C7 -177.3(4) . . . . ?
Cl7 C37 C12 C14 179.5(3) . . . . ?
Cl7 C37 C12 C24 -3.9(5) . . . . ?
Cl7 C37 C21 C43 179.0(5) . . . . ?
Cl2 C15 C26 C10 179.0(4) . . . . ?
Cl2 C15 C3 C38 178.8(4) . . . . ?
O1 C6 C10 C26 -60.9(4) . . . . ?
O1 C6 C10 C30 123.7(4) . . . . ?
Cl9 C11 C34 C18 -179.1(5) . . . . ?
Cl9 C11 C23 C33 178.2(6) . . . . ?
O4 C1 C4 C16 -158.7(4) . . . . ?
O4 C1 C4 C20 21.6(5) . . . . ?
O6 C1 C4 C16 20.5(4) . . . . ?
O6 C1 C4 C20 -159.2(4) . . . . ?
O8 C8 C32 C40 -13.5(5) . . . . ?
O8 C8 C32 C42 165.6(4) . . . . ?
O10 C8 C32 C40 168.1(4) . . . . ?
O10 C8 C32 C42 -12.8(4) . . . . ?
O5 C6 C10 C26 115.4(4) . . . . ?
O5 C6 C10 C30 -60.0(4) . . . . ?
O3 C28 C18 C22 90.5(4) . . . . ?
O3 C28 C18 C34 -91.4(5) . . . . ?
O7 C24 C12 C14 -3.2(4) . . . . ?
O7 C24 C12 C37 -179.9(4) . . . . ?
O2 C28 C18 C22 -90.7(4) . . . . ?
O2 C28 C18 C34 87.4(5) . . . . ?
N1 C36 C29 C17 -1.3(6) . . . . ?
N1 C44 C2 N2 4.4(4) . . . . ?
N1 C44 C2 C39 -175.5(4) . . . . ?
N1 C44 C35 C17 -1.5(5) . . . . ?
N1 C44 C35 C5 176.8(4) . . . . ?
C1 C4 C16 C25 179.0(4) . . . . ?
C1 C4 C20 C7 -177.7(4) . . . . ?
C4 C16 C25 C9 -1.1(5) . . . . ?
C4 C20 C7 C9 -1.7(5) . . . . ?
O9 C24 C12 C14 174.0(4) . . . . ?
O9 C24 C12 C37 -2.7(5) . . . . ?
C6 C10 C26 C15 -172.8(4) . . . . ?
C6 C10 C30 C38 173.6(4) . . . . ?
C8 C32 C40 C27 178.4(5) . . . . ?
C8 C32 C42 C31 -179.5(4) . . . . ?
N2 C46 C45 C19 -0.1(7) . . . . ?
N2 C2 C44 C35 -177.0(4) . . . . ?
N2 C2 C39 C19 -1.5(5) . . . . ?
N2 C2 C39 C41 178.2(5) . . . . ?
C10 C26 C15 C3 -1.8(5) . . . . ?
C10 C30 C38 C3 -0.3(5) . . . . ?
C12 C14 C47 C43 -0.3(5) . . . . ?
C12 C37 C21 C43 -0.7(5) . . . . ?
C14 C47 C43 C21 -1.3(6) . . . . ?
C16 C25 C9 C7 2.0(5) . . . . ?
C18 C22 C33 C23 0.5(6) . . . . ?
C18 C34 C11 C23 -0.2(7) . . . . ?
C20 C7 C9 C25 -0.7(6) . . . . ?
C22 C33 C23 C11 0.5(7) . . . . ?
C26 C15 C3 C38 -0.4(6) . . . . ?
C30 C38 C3 C15 1.4(6) . . . . ?
C32 C40 C27 C13 0.4(6) . . . . ?
C32 C42 C31 C13 1.6(5) . . . . ?
C34 C11 C23 C33 -0.6(8) . . . . ?
C36 C29 C17 C35 1.5(6) . . . . ?
C40 C27 C13 C31 0.9(8) . . . . ?
C42 C31 C13 C27 -1.9(6) . . . . ?
C44 C2 C39 C19 178.4(5) . . . . ?
C44 C2 C39 C41 -2.0(5) . . . . ?
C44 C35 C17 C29 -0.1(5) . . . . ?
C44 C35 C5 C41 -0.7(6) . . . . ?
C46 C45 C19 C39 -0.8(8) . . . . ?
C47 C43 C21 C37 1.8(7) . . . . ?
C29 C17 C35 C5 -178.3(5) . . . . ?
C2 C39 C19 C45 1.5(6) . . . . ?
C2 C39 C41 C5 -0.6(6) . . . . ?
C17 C35 C5 C41 177.4(6) . . . . ?
C35 C5 C41 C39 2.0(7) . . . . ?
C19 C39 C41 C5 179.0(7) . . . . ?
