#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249612.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_7249612
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 Sm2'
_chemical_formula_sum            'C94 H46 Cl20 Co2 N4 O20 Sm2'
_chemical_formula_weight         2678.91
_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
_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                113.6600(10)
_cell_angle_beta                 105.3120(10)
_cell_angle_gamma                105.3820(10)
_cell_formula_units_Z            1
_cell_length_a                   14.2012(5)
_cell_length_b                   14.8200(6)
_cell_length_c                   14.9435(6)
_cell_measurement_reflns_used    4904
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      25.46
_cell_measurement_theta_min      2.31
_cell_volume                     2521.20(17)
_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      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_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  0.0247
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18829
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.382
_diffrn_reflns_theta_min         1.635
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'metallic greenish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.725
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0276P)²+0.4389P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10129
_reflns_number_total             12516
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249612
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.804
_shelx_estimated_absorpt_t_min   0.775
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C1(H1), C17(H17), C39(H39), C21(H21), C37(H37), C36(H36), C2(H2),
 C46(H46), C44(H44), C14(H14), C15(H15), C43(H43), C23(H23), C24(H24), C10(H10),
  C6(H6), C3(H3), C8(H8), C5(H5), C9(H9), C30(H30), C31(H31)
;
_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
Sm1 Sm 0.60519(2) 0.41997(2) 0.51865(2) 0.02350(5) Uani 1 1 d . . . . .
Co1 Co 0.55180(4) 0.20997(4) 0.23291(3) 0.03490(11) Uani 1 1 d . . . . .
Cl7 Cl 0.92032(8) 0.34474(8) 0.27209(8) 0.0586(3) Uani 1 1 d . . . . .
Cl5 Cl 0.25172(9) 0.13070(8) 0.20886(9) 0.0657(3) Uani 1 1 d . . . . .
Cl10 Cl 0.38807(10) -0.09707(8) 0.26503(9) 0.0709(3) Uani 1 1 d . . . . .
Cl2 Cl 0.75800(10) 0.37353(10) 0.85248(10) 0.0818(4) Uani 1 1 d . . . . .
Cl3 Cl 0.40606(11) 0.36341(10) 0.73219(9) 0.0784(4) Uani 1 1 d . . . . .
Cl6 Cl 0.29797(13) 0.35758(13) -0.05696(10) 0.0938(5) Uani 1 1 d . . . . .
Cl8 Cl 1.05465(12) 0.39626(13) 0.72614(10) 0.0956(5) Uani 1 1 d . . . . .
Cl1 Cl 1.08392(11) 0.84811(11) 1.04861(11) 0.1035(5) Uani 1 1 d . . . . .
Cl4 Cl -0.03409(10) 0.05842(12) 0.33866(14) 0.1126(6) Uani 1 1 d . . . . .
Cl9 Cl 0.82656(14) 0.07705(15) 0.64322(13) 0.1215(6) Uani 1 1 d . . . . .
O5 O 0.49709(17) 0.31409(17) 0.31615(16) 0.0354(5) Uani 1 1 d . . . . .
O8 O 0.33675(17) 0.43641(17) 0.51870(18) 0.0361(5) Uani 1 1 d . . . . .
O7 O 0.43282(16) 0.33731(17) 0.51206(17) 0.0343(5) Uani 1 1 d . . . . .
O9 O 0.5831(2) 0.23572(18) 0.46714(19) 0.0498(7) Uani 1 1 d . . . . .
O6 O 0.43002(18) 0.43173(17) 0.37003(17) 0.0369(5) Uani 1 1 d . . . . .
O4 O 0.71196(19) 0.2567(2) 0.2903(2) 0.0599(8) Uani 1 1 d . . . . .
O10 O 0.5315(2) 0.11534(19) 0.2962(2) 0.0532(7) Uani 1 1 d . . . . .
O1 O 0.6710(2) 0.4269(2) 0.69067(19) 0.0553(7) Uani 1 1 d . . . . .
O2 O 0.78192(19) 0.5428(2) 0.67041(19) 0.0590(8) Uani 1 1 d . . . . .
N1 N 0.4385(2) 0.0854(2) 0.0809(2) 0.0390(7) Uani 1 1 d . . . . .
N2 N 0.5705(2) 0.2814(2) 0.1359(2) 0.0443(7) Uani 1 1 d . . . . .
C18 C 0.4286(2) 0.3522(2) 0.2973(2) 0.0278(7) Uani 1 1 d . . . . .
O3 O 0.72517(19) 0.3828(2) 0.4400(2) 0.0562(7) Uani 1 1 d . . . . .
C33 C 0.7636(2) 0.3289(3) 0.3864(3) 0.0349(7) Uani 1 1 d . . . . .
C34 C 0.8786(2) 0.3504(2) 0.4423(3) 0.0315(7) Uani 1 1 d . . . . .
C00S C 0.3469(2) 0.2968(2) 0.1833(2) 0.0301(7) Uani 1 1 d . . . . .
C26 C 0.3540(2) 0.3580(2) 0.5181(2) 0.0291(7) Uani 1 1 d . . . . .
C19 C 0.7604(3) 0.5033(3) 0.7258(3) 0.0369(8) Uani 1 1 d . . . . .
C40 C 0.5621(3) 0.1448(3) 0.3932(3) 0.0377(8) Uani 1 1 d . . . . .
C35 C 0.9540(3) 0.3586(2) 0.3989(3) 0.0355(8) Uani 1 1 d . . . . .
C13 C 0.2651(3) 0.1949(3) 0.1347(3) 0.0401(8) Uani 1 1 d . . . . .
C27 C 0.2678(3) 0.2788(2) 0.5259(3) 0.0334(7) Uani 1 1 d . . . . .
C41 C 0.5825(3) 0.0639(3) 0.4244(3) 0.0420(8) Uani 1 1 d . . . . .
C12 C 0.4296(3) 0.1107(3) 0.0018(3) 0.0396(8) Uani 1 1 d . . . . .
C11 C 0.5020(3) 0.2152(3) 0.0309(3) 0.0424(8) Uani 1 1 d . . . . .
C28 C 0.1702(3) 0.2100(3) 0.4382(3) 0.0443(9) Uani 1 1 d . . . . .
H28 H 0.158461 0.208622 0.373309 0.053 Uiso 1 1 calc R U . . .
C1 C 0.3733(3) -0.0114(3) 0.0566(3) 0.0527(10) Uani 1 1 d . . . . .
H1 H 0.379605 -0.029142 0.110300 0.063 Uiso 1 1 calc R U . . .
C17 C 0.3547(3) 0.3480(3) 0.1240(3) 0.0418(8) Uani 1 1 d . . . . .
H17 H 0.407387 0.417912 0.155816 0.050 Uiso 1 1 calc R U . . .
C39 C 0.9117(3) 0.3641(3) 0.5449(3) 0.0426(8) Uani 1 1 d . . . . .
H39 H 0.863247 0.359367 0.576126 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5112(3) -0.0446(3) 0.3712(3) 0.0492(10) Uani 1 1 d . . . . .
C21 C 0.9185(3) 0.6601(3) 0.8855(3) 0.0448(9) Uani 1 1 d . . . . .
H21 H 0.920164 0.693404 0.844458 0.054 Uiso 1 1 calc R U . . .
C20 C 0.8422(3) 0.5548(3) 0.8400(3) 0.0382(8) Uani 1 1 d . . . . .
C37 C 1.0903(3) 0.3953(3) 0.5577(3) 0.0546(11) Uani 1 1 d . . . . .
H37 H 1.161056 0.410594 0.596923 0.065 Uiso 1 1 calc R U . . .
C36 C 1.0596(3) 0.3832(3) 0.4574(3) 0.0464(9) Uani 1 1 d . . . . .
H36 H 1.109718 0.391599 0.428595 0.056 Uiso 1 1 calc R U . . .
C2 C 0.2953(4) -0.0878(3) -0.0480(4) 0.0694(13) Uani 1 1 d . . . . .
H2 H 0.250637 -0.155509 -0.063210 0.083 Uiso 1 1 calc R U . . .
C38 C 1.0164(3) 0.3846(3) 0.6001(3) 0.0523(10) Uani 1 1 d . . . . .
C16 C 0.2838(3) 0.2944(4) 0.0177(3) 0.0516(10) Uani 1 1 d . . . . .
C46 C 0.6786(3) 0.1004(3) 0.5094(3) 0.0543(10) Uani 1 1 d . . . . .
H46 H 0.726784 0.173157 0.547355 0.065 Uiso 1 1 calc R U . . .
C44 C 0.6298(5) -0.0775(4) 0.4873(4) 0.0788(16) Uani 1 1 d . . . . .
H44 H 0.645704 -0.123951 0.509714 0.095 Uiso 1 1 calc R U . . .
C25 C 0.8436(3) 0.5065(3) 0.9021(3) 0.0497(10) Uani 1 1 d . . . . .
C14 C 0.1929(3) 0.1435(3) 0.0281(3) 0.0586(11) Uani 1 1 d . . . . .
H14 H 0.137651 0.075105 -0.003447 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3530(3) 0.0367(3) -0.1055(3) 0.0534(10) Uani 1 1 d . . . . .
C15 C 0.2025(3) 0.1930(4) -0.0305(3) 0.0611(12) Uani 1 1 d . . . . .
H15 H 0.154696 0.158529 -0.102324 0.073 Uiso 1 1 calc R U . . .
C43 C 0.5341(4) -0.1143(3) 0.4044(4) 0.0666(13) Uani 1 1 d . . . . .
H43 H 0.484228 -0.185974 0.370156 0.080 Uiso 1 1 calc R U . . .
C23 C 0.9931(3) 0.6675(4) 1.0539(3) 0.0703(14) Uani 1 1 d . . . . .
H23 H 1.042931 0.705508 1.125401 0.084 Uiso 1 1 calc R U . . .
C7 C 0.4993(4) 0.2436(4) -0.0481(3) 0.0594(11) Uani 1 1 d . . . . .
C24 C 0.9196(4) 0.5630(4) 1.0085(3) 0.0681(13) Uani 1 1 d . . . . .
H24 H 0.920520 0.529205 1.049192 0.082 Uiso 1 1 calc R U . . .
C22 C 0.9917(3) 0.7150(3) 0.9915(3) 0.0601(12) Uani 1 1 d . . . . .
C10 C 0.6413(3) 0.3777(4) 0.1650(4) 0.0720(14) Uani 1 1 d . . . . .
H10 H 0.689683 0.424227 0.236819 0.086 Uiso 1 1 calc R U . . .
C6 C 0.4215(4) 0.1677(5) -0.1562(4) 0.0724(14) Uani 1 1 d . . . . .
H6 H 0.418819 0.186310 -0.209001 0.087 Uiso 1 1 calc R U . . .
C32 C 0.2840(3) 0.2782(3) 0.6214(3) 0.0470(9) Uani 1 1 d . . . . .
C3 C 0.2843(4) -0.0636(4) -0.1273(3) 0.0684(13) Uani 1 1 d . . . . .
H3 H 0.230901 -0.113847 -0.196371 0.082 Uiso 1 1 calc R U . . .
C8 C 0.5749(4) 0.3449(5) -0.0143(5) 0.0846(16) Uani 1 1 d . . . . .
H8 H 0.577421 0.367761 -0.063506 0.102 Uiso 1 1 calc R U . . .
C29 C 0.0894(3) 0.1425(3) 0.4482(4) 0.0603(12) Uani 1 1 d . . . . .
C5 C 0.3521(4) 0.0698(5) -0.1829(3) 0.0726(14) Uani 1 1 d . . . . .
H5 H 0.302051 0.022308 -0.254013 0.087 Uiso 1 1 calc R U . . .
C45 C 0.7031(4) 0.0293(4) 0.5378(4) 0.0689(13) Uani 1 1 d . . . . .
C9 C 0.6454(4) 0.4112(5) 0.0910(5) 0.0924(18) Uani 1 1 d . . . . .
H9 H 0.696488 0.479175 0.113533 0.111 Uiso 1 1 calc R U . . .
C30 C 0.1053(4) 0.1443(4) 0.5438(4) 0.0736(14) Uani 1 1 d . . . . .
H30 H 0.050062 0.099887 0.549632 0.088 Uiso 1 1 calc R U . . .
C31 C 0.2017(4) 0.2109(4) 0.6293(4) 0.0704(14) Uani 1 1 d . . . . .
H31 H 0.212791 0.211654 0.693775 0.085 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'
Sm Sm -0.1638 3.4418 '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
O8 Sm1 O5 80.96(7) 2_666 . ?
O8 Sm1 O9 143.68(8) 2_666 . ?
O8 Sm1 O6 72.38(7) 2_666 2_666 ?
O8 Sm1 O1 127.67(8) 2_666 . ?
O8 Sm1 O2 78.16(8) 2_666 . ?
O7 Sm1 O5 81.30(7) . . ?
O7 Sm1 O8 126.97(7) . 2_666 ?
O7 Sm1 O9 76.79(8) . . ?
O7 Sm1 O6 74.02(7) . 2_666 ?
O7 Sm1 O1 83.53(8) . . ?
O7 Sm1 O2 131.58(8) . . ?
O9 Sm1 O5 75.98(8) . . ?
O9 Sm1 O6 143.80(8) . 2_666 ?
O9 Sm1 O1 76.48(9) . . ?
O9 Sm1 O2 107.51(10) . . ?
O6 Sm1 O5 119.43(7) 2_666 . ?
O6 Sm1 O1 79.37(9) 2_666 . ?
O6 Sm1 O2 77.64(9) 2_666 . ?
O1 Sm1 O5 150.92(8) . . ?
O1 Sm1 O2 52.93(8) . . ?
O2 Sm1 O5 147.11(8) . . ?
O3 Sm1 O5 72.93(8) . . ?
O3 Sm1 O8 75.43(9) . 2_666 ?
O3 Sm1 O7 142.72(8) . . ?
O3 Sm1 O9 71.20(9) . . ?
O3 Sm1 O6 142.49(8) . 2_666 ?
O3 Sm1 O1 106.50(10) . . ?
O3 Sm1 O2 77.37(9) . . ?
O5 Co1 N1 114.62(10) . . ?
O5 Co1 N2 93.71(11) . . ?
O4 Co1 O5 117.16(10) . . ?
O4 Co1 N1 126.61(11) . . ?
O4 Co1 N2 86.60(12) . . ?
O10 Co1 O5 97.58(10) . . ?
O10 Co1 O4 92.86(12) . . ?
O10 Co1 N1 92.58(11) . . ?
O10 Co1 N2 167.55(11) . . ?
N1 Co1 N2 77.90(11) . . ?
Co1 O5 Sm1 114.59(9) . . ?
C18 O5 Sm1 106.23(18) . . ?
C18 O5 Co1 138.72(19) . . ?
C26 O8 Sm1 142.0(2) . 2_666 ?
C26 O7 Sm1 139.6(2) . . ?
C40 O9 Sm1 146.6(2) . . ?
C18 O6 Sm1 166.8(2) . 2_666 ?
C33 O4 Co1 115.2(2) . . ?
C40 O10 Co1 126.9(2) . . ?
C19 O1 Sm1 92.9(2) . . ?
C19 O2 Sm1 92.7(2) . . ?
C12 N1 Co1 114.8(2) . . ?
C1 N1 Co1 126.0(3) . . ?
C1 N1 C12 119.1(3) . . ?
C11 N2 Co1 113.5(2) . . ?
C10 N2 Co1 128.6(3) . . ?
C10 N2 C11 117.8(3) . . ?
O5 C18 C00S 117.4(3) . . ?
O6 C18 O5 121.1(3) . . ?
O6 C18 C00S 121.6(3) . . ?
C33 O3 Sm1 158.6(2) . . ?
O4 C33 C34 118.5(3) . . ?
O3 C33 O4 123.8(3) . . ?
O3 C33 C34 117.7(3) . . ?
C35 C34 C33 124.6(3) . . ?
C39 C34 C33 117.2(3) . . ?
C39 C34 C35 118.2(3) . . ?
C13 C00S C18 121.8(3) . . ?
C13 C00S C17 118.8(3) . . ?
C17 C00S C18 119.4(3) . . ?
O8 C26 O7 128.1(3) . . ?
O8 C26 C27 115.0(3) . . ?
O7 C26 C27 117.0(3) . . ?
O1 C19 C20 120.4(3) . . ?
O2 C19 O1 121.4(3) . . ?
O2 C19 C20 118.1(3) . . ?
O9 C40 C41 117.3(3) . . ?
O10 C40 O9 126.3(3) . . ?
O10 C40 C41 116.3(3) . . ?
C34 C35 Cl7 121.3(3) . . ?
C36 C35 Cl7 117.6(3) . . ?
C36 C35 C34 121.0(3) . . ?
C00S C13 Cl5 119.5(3) . . ?
C00S C13 C14 120.8(4) . . ?
C14 C13 Cl5 119.7(3) . . ?
C28 C27 C26 119.4(3) . . ?
C28 C27 C32 119.4(3) . . ?
C32 C27 C26 121.1(3) . . ?
C42 C41 C40 123.7(3) . . ?
C46 C41 C40 117.7(3) . . ?
C46 C41 C42 118.5(3) . . ?
N1 C12 C11 117.4(3) . . ?
N1 C12 C4 122.1(4) . . ?
C4 C12 C11 120.5(3) . . ?
N2 C11 C12 116.3(3) . . ?
N2 C11 C7 124.0(4) . . ?
C7 C11 C12 119.7(4) . . ?
C27 C28 H28 120.5 . . ?
C27 C28 C29 119.0(4) . . ?
C29 C28 H28 120.5 . . ?
N1 C1 H1 119.3 . . ?
N1 C1 C2 121.4(4) . . ?
C2 C1 H1 119.3 . . ?
C00S C17 H17 120.4 . . ?
C16 C17 C00S 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.7(3) . . ?
C38 C39 H39 120.1 . . ?
C41 C42 Cl10 121.8(3) . . ?
C43 C42 Cl10 117.3(3) . . ?
C43 C42 C41 120.9(4) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C22 C21 C20 119.9(4) . . ?
C21 C20 C19 116.5(3) . . ?
C25 C20 C19 124.8(3) . . ?
C25 C20 C21 118.7(3) . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C38 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.9(3) . . ?
C37 C36 H36 120.1 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.3(4) . . ?
C3 C2 H2 119.8 . . ?
C39 C38 Cl8 118.9(3) . . ?
C37 C38 Cl8 119.6(3) . . ?
C37 C38 C39 121.5(4) . . ?
C17 C16 Cl6 118.7(3) . . ?
C15 C16 Cl6 119.5(3) . . ?
C15 C16 C17 121.8(4) . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.1(4) . . ?
C45 C46 H46 120.0 . . ?
C43 C44 H44 120.2 . . ?
C43 C44 C45 119.6(4) . . ?
C45 C44 H44 120.2 . . ?
C20 C25 Cl2 123.0(3) . . ?
C20 C25 C24 120.3(4) . . ?
C24 C25 Cl2 116.6(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C12 C4 C5 117.7(4) . . ?
C3 C4 C12 117.1(4) . . ?
C3 C4 C5 125.2(4) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 C16 119.1(4) . . ?
C14 C15 H15 120.5 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.8(4) . . ?
C44 C43 H43 120.1 . . ?
C24 C23 H23 120.8 . . ?
C24 C23 C22 118.5(4) . . ?
C22 C23 H23 120.8 . . ?
C11 C7 C6 119.0(4) . . ?
C8 C7 C11 116.2(4) . . ?
C8 C7 C6 124.8(4) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 C25 120.9(4) . . ?
C23 C24 H24 119.5 . . ?
C21 C22 Cl1 119.4(4) . . ?
C23 C22 Cl1 118.9(3) . . ?
C23 C22 C21 121.7(4) . . ?
N2 C10 H10 119.2 . . ?
N2 C10 C9 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C7 C6 H6 119.4 . . ?
C5 C6 C7 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C27 C32 Cl3 120.2(3) . . ?
C31 C32 Cl3 119.6(3) . . ?
C31 C32 C27 120.2(4) . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(4) . . ?
C9 C8 H8 120.0 . . ?
C28 C29 Cl4 118.8(4) . . ?
C30 C29 Cl4 120.0(3) . . ?
C30 C29 C28 121.2(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.0 . . ?
C46 C45 Cl9 119.0(4) . . ?
C46 C45 C44 120.9(5) . . ?
C44 C45 Cl9 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(5) . . ?
C8 C9 H9 119.9 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.7(4) . . ?
C31 C30 H30 120.2 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.5(4) . . ?
C30 C31 H31 119.8 . . ?
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
Sm1 O5 2.536(2) . ?
Sm1 O8 2.406(2) 2_666 ?
Sm1 O7 2.385(2) . ?
Sm1 O9 2.425(2) . ?
Sm1 O6 2.436(2) 2_666 ?
Sm1 O1 2.441(2) . ?
Sm1 O2 2.452(2) . ?
Sm1 O3 2.371(2) . ?
Co1 O5 2.034(2) . ?
Co1 O4 2.011(2) . ?
Co1 O10 1.984(2) . ?
Co1 N1 2.070(3) . ?
Co1 N2 2.140(3) . ?
Cl7 C35 1.737(3) . ?
Cl5 C13 1.741(4) . ?
Cl10 C42 1.732(4) . ?
Cl2 C25 1.730(4) . ?
Cl3 C32 1.727(4) . ?
Cl6 C16 1.738(4) . ?
Cl8 C38 1.737(4) . ?
Cl1 C22 1.739(4) . ?
Cl4 C29 1.730(4) . ?
Cl9 C45 1.744(5) . ?
O5 C18 1.272(4) . ?
O8 C26 1.247(4) . ?
O7 C26 1.252(4) . ?
O9 C40 1.242(4) . ?
O6 C18 1.233(3) . ?
O4 C33 1.241(4) . ?
O10 C40 1.240(4) . ?
O1 C19 1.256(4) . ?
O2 C19 1.244(4) . ?
N1 C12 1.362(4) . ?
N1 C1 1.322(4) . ?
N2 C11 1.350(4) . ?
N2 C10 1.321(5) . ?
C18 C00S 1.501(4) . ?
O3 C33 1.235(4) . ?
C33 C34 1.502(4) . ?
C34 C35 1.394(4) . ?
C34 C39 1.391(5) . ?
C00S C13 1.379(4) . ?
C00S C17 1.385(4) . ?
C26 C27 1.521(4) . ?
C19 C20 1.510(4) . ?
C40 C41 1.517(5) . ?
C35 C36 1.382(5) . ?
C13 C14 1.385(5) . ?
C27 C28 1.377(5) . ?
C27 C32 1.390(5) . ?
C41 C42 1.388(5) . ?
C41 C46 1.382(5) . ?
C12 C11 1.422(5) . ?
C12 C4 1.412(5) . ?
C11 C7 1.399(5) . ?
C28 H28 0.9300 . ?
C28 C29 1.394(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.397(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(5) . ?
C39 H39 0.9300 . ?
C39 C38 1.378(5) . ?
C42 C43 1.388(5) . ?
C21 H21 0.9300 . ?
C21 C20 1.390(5) . ?
C21 C22 1.378(5) . ?
C20 C25 1.381(5) . ?
C37 H37 0.9300 . ?
C37 C36 1.367(5) . ?
C37 C38 1.368(5) . ?
C36 H36 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.353(6) . ?
C16 C15 1.371(6) . ?
C46 H46 0.9300 . ?
C46 C45 1.375(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.362(7) . ?
C44 C45 1.382(7) . ?
C25 C24 1.393(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.359(6) . ?
C4 C3 1.392(6) . ?
C4 C5 1.425(6) . ?
C15 H15 0.9300 . ?
C43 H43 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.368(6) . ?
C23 C22 1.375(6) . ?
C7 C6 1.426(6) . ?
C7 C8 1.382(6) . ?
C24 H24 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.390(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.343(6) . ?
C32 C31 1.387(5) . ?
C3 H3 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.359(7) . ?
C29 C30 1.374(6) . ?
C5 H5 0.9300 . ?
C9 H9 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.352(6) . ?
C31 H31 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
Sm1 O5 C18 O6 5.6(3) . . . . ?
Sm1 O5 C18 C00S -174.6(2) . . . . ?
Sm1 O8 C26 O7 14.6(6) 2_666 . . . ?
Sm1 O8 C26 C27 -165.4(2) 2_666 . . . ?
Sm1 O7 C26 O8 9.4(5) . . . . ?
Sm1 O7 C26 C27 -170.6(2) . . . . ?
Sm1 O9 C40 O10 -6.7(7) . . . . ?
Sm1 O9 C40 C41 169.1(3) . . . . ?
Sm1 O6 C18 O5 -174.6(7) 2_666 . . . ?
Sm1 O6 C18 C00S 5.6(11) 2_666 . . . ?
Sm1 O1 C19 O2 -0.3(4) . . . . ?
Sm1 O1 C19 C20 175.6(3) . . . . ?
Sm1 O2 C19 O1 0.3(4) . . . . ?
Sm1 O2 C19 C20 -175.7(3) . . . . ?
Sm1 O3 C33 O4 54.3(9) . . . . ?
Sm1 O3 C33 C34 -124.1(6) . . . . ?
Co1 O5 C18 O6 -165.8(2) . . . . ?
Co1 O5 C18 C00S 14.0(4) . . . . ?
Co1 O4 C33 O3 -12.2(5) . . . . ?
Co1 O4 C33 C34 166.1(2) . . . . ?
Co1 O10 C40 O9 22.0(6) . . . . ?
Co1 O10 C40 C41 -153.8(2) . . . . ?
Co1 N1 C12 C11 3.6(4) . . . . ?
Co1 N1 C12 C4 -177.2(3) . . . . ?
Co1 N1 C1 C2 176.3(3) . . . . ?
Co1 N2 C11 C12 0.1(4) . . . . ?
Co1 N2 C11 C7 -179.7(3) . . . . ?
Co1 N2 C10 C9 177.8(4) . . . . ?
Cl7 C35 C36 C37 179.9(3) . . . . ?
Cl5 C13 C14 C15 179.9(3) . . . . ?
Cl10 C42 C43 C44 179.8(3) . . . . ?
Cl2 C25 C24 C23 177.9(4) . . . . ?
Cl3 C32 C31 C30 179.4(4) . . . . ?
Cl6 C16 C15 C14 179.1(3) . . . . ?
Cl4 C29 C30 C31 -179.4(4) . . . . ?
O5 C18 C00S C13 70.6(4) . . . . ?
O5 C18 C00S C17 -107.9(3) . . . . ?
O8 C26 C27 C28 73.1(4) . . . . ?
O8 C26 C27 C32 -103.9(4) . . . . ?
O7 C26 C27 C28 -106.9(4) . . . . ?
O7 C26 C27 C32 76.1(4) . . . . ?
O9 C40 C41 C42 136.0(4) . . . . ?
O9 C40 C41 C46 -45.4(5) . . . . ?
O6 C18 C00S C13 -109.6(4) . . . . ?
O6 C18 C00S C17 71.9(4) . . . . ?
O4 C33 C34 C35 45.0(5) . . . . ?
O4 C33 C34 C39 -135.7(3) . . . . ?
O10 C40 C41 C42 -47.7(5) . . . . ?
O10 C40 C41 C46 130.9(4) . . . . ?
O1 C19 C20 C21 -156.7(3) . . . . ?
O1 C19 C20 C25 20.8(5) . . . . ?
O2 C19 C20 C21 19.3(5) . . . . ?
O2 C19 C20 C25 -163.2(4) . . . . ?
N1 C12 C11 N2 -2.4(5) . . . . ?
N1 C12 C11 C7 177.4(3) . . . . ?
N1 C12 C4 C3 1.4(5) . . . . ?
N1 C12 C4 C5 -178.3(3) . . . . ?
N1 C1 C2 C3 -0.3(7) . . . . ?
N2 C11 C7 C6 -178.5(4) . . . . ?
N2 C11 C7 C8 2.1(6) . . . . ?
N2 C10 C9 C8 0.6(9) . . . . ?
C18 C00S C13 Cl5 3.2(4) . . . . ?
C18 C00S C13 C14 -177.5(3) . . . . ?
C18 C00S C17 C16 176.0(3) . . . . ?
O3 C33 C34 C35 -136.6(3) . . . . ?
O3 C33 C34 C39 42.8(4) . . . . ?
C33 C34 C35 Cl7 0.3(4) . . . . ?
C33 C34 C35 C36 177.2(3) . . . . ?
C33 C34 C39 C38 -179.7(3) . . . . ?
C34 C35 C36 C37 2.8(5) . . . . ?
C34 C39 C38 Cl8 -177.6(3) . . . . ?
C34 C39 C38 C37 2.0(6) . . . . ?
C00S C13 C14 C15 0.7(6) . . . . ?
C00S C17 C16 Cl6 -177.5(3) . . . . ?
C00S C17 C16 C15 2.6(6) . . . . ?
C26 C27 C28 C29 -176.0(3) . . . . ?
C26 C27 C32 Cl3 -3.3(5) . . . . ?
C26 C27 C32 C31 175.3(3) . . . . ?
C19 C20 C25 Cl2 6.3(6) . . . . ?
C19 C20 C25 C24 -177.0(4) . . . . ?
C40 C41 C42 Cl10 -2.3(5) . . . . ?
C40 C41 C42 C43 -179.4(4) . . . . ?
C40 C41 C46 C45 -177.1(4) . . . . ?
C35 C34 C39 C38 -0.3(5) . . . . ?
C13 C00S C17 C16 -2.5(5) . . . . ?
C13 C14 C15 C16 -0.7(6) . . . . ?
C27 C28 C29 Cl4 178.6(3) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C27 C32 C31 C30 0.9(7) . . . . ?
C41 C42 C43 C44 -2.9(6) . . . . ?
C41 C46 C45 Cl9 178.4(3) . . . . ?
C41 C46 C45 C44 -4.4(7) . . . . ?
C12 N1 C1 C2 -0.6(6) . . . . ?
C12 C11 C7 C6 1.8(6) . . . . ?
C12 C11 C7 C8 -177.6(4) . . . . ?
C12 C4 C3 C2 -2.3(6) . . . . ?
C12 C4 C5 C6 0.2(6) . . . . ?
C11 N2 C10 C9 0.7(7) . . . . ?
C11 C12 C4 C3 -179.4(3) . . . . ?
C11 C12 C4 C5 0.9(5) . . . . ?
C11 C7 C6 C5 -0.6(7) . . . . ?
C11 C7 C8 C9 -0.8(7) . . . . ?
C28 C27 C32 Cl3 179.7(3) . . . . ?
C28 C27 C32 C31 -1.7(5) . . . . ?
C28 C29 C30 C31 -1.4(7) . . . . ?
C1 N1 C12 C11 -179.2(3) . . . . ?
C1 N1 C12 C4 0.0(5) . . . . ?
C1 C2 C3 C4 1.8(7) . . . . ?
C17 C00S C13 Cl5 -178.3(3) . . . . ?
C17 C00S C13 C14 1.0(5) . . . . ?
C17 C16 C15 C14 -0.9(6) . . . . ?
C39 C34 C35 Cl7 -179.0(3) . . . . ?
C39 C34 C35 C36 -2.1(5) . . . . ?
C42 C41 C46 C45 1.6(6) . . . . ?
C21 C20 C25 Cl2 -176.2(3) . . . . ?
C21 C20 C25 C24 0.5(6) . . . . ?
C20 C21 C22 Cl1 -178.0(3) . . . . ?
C20 C21 C22 C23 1.5(6) . . . . ?
C20 C25 C24 C23 1.0(7) . . . . ?
C36 C37 C38 Cl8 178.3(3) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C38 C37 C36 C35 -1.1(6) . . . . ?
C46 C41 C42 Cl10 179.1(3) . . . . ?
C46 C41 C42 C43 2.0(6) . . . . ?
C4 C12 C11 N2 178.3(3) . . . . ?
C4 C12 C11 C7 -1.9(5) . . . . ?
C43 C44 C45 Cl9 -179.4(4) . . . . ?
C43 C44 C45 C46 3.4(7) . . . . ?
C7 C6 C5 C4 -0.4(7) . . . . ?
C7 C8 C9 C10 -0.5(9) . . . . ?
C24 C23 C22 Cl1 179.5(4) . . . . ?
C24 C23 C22 C21 0.1(7) . . . . ?
C22 C21 C20 C19 176.0(3) . . . . ?
C22 C21 C20 C25 -1.7(6) . . . . ?
C22 C23 C24 C25 -1.3(7) . . . . ?
C10 N2 C11 C12 177.7(4) . . . . ?
C10 N2 C11 C7 -2.1(6) . . . . ?
C6 C7 C8 C9 179.8(5) . . . . ?
C32 C27 C28 C29 1.0(5) . . . . ?
C3 C4 C5 C6 -179.5(4) . . . . ?
C8 C7 C6 C5 178.7(5) . . . . ?
C29 C30 C31 C32 0.7(7) . . . . ?
C5 C4 C3 C2 177.4(4) . . . . ?
C45 C44 C43 C42 0.2(7) . . . . ?
