#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249620.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_7249620
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 H48 Cl20 Co2 N4 O20 Sm2'
_chemical_formula_sum            'C94 H48 Cl20 Co2 N4 O20 Sm2'
_chemical_formula_weight         2680.92
_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
_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                90.000(5)
_cell_angle_beta                 107.125(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   13.696(5)
_cell_length_b                   27.504(5)
_cell_length_c                   14.247(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.267
_cell_measurement_theta_min      2.565
_cell_volume                     5129(3)
_computing_cell_refinement       'SAINT V8.18C (?, 2016)'
_computing_data_collection       'SMART (Bruker, 2001)'
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            37564
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         28.353
_diffrn_reflns_theta_min         1.481
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    2.036
_exptl_absorpt_correction_T_max  0.7932
_exptl_absorpt_correction_T_min  0.7622
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'metallic reddish colourless'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.736
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Strip
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.189
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0292P)²+6.2278P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0833
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10290
_reflns_number_total             12793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC9
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249620
_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, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C78(H78A,H78B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C10(H10), C11(H11), C13(H13), C17(H17), C19(H19),
 C20(H20), C23(H23), C25(H25), C26(H26), C32(H32), C36(H36), C37(H37), C38(H38),
  C44(H44), C45(H45), C46(H46), C50(H50), C300(H300), C333(H333)
;
_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
Sm1 Sm -0.08097(2) 0.06201(2) 0.47671(2) 0.02507(5) Uani 1 1 d . . . . .
Co1 Co -0.24183(3) 0.18503(2) 0.38562(4) 0.04086(11) Uani 1 1 d . . . . .
Cl1 Cl 0.01894(11) 0.30108(4) 0.45196(12) 0.0932(5) Uani 1 1 d . . . . .
N1 N -0.3219(2) 0.24975(11) 0.3484(2) 0.0461(7) Uani 1 1 d . . . . .
C1 C 0.0709(2) 0.21008(12) 0.5328(2) 0.0384(7) Uani 1 1 d . . . . .
O1 O -0.10753(19) 0.21789(9) 0.4524(2) 0.0520(7) Uani 1 1 d . . . . .
Cl2 Cl 0.33068(9) 0.15277(5) 0.70500(10) 0.0839(4) Uani 1 1 d . . . . .
C2 C 0.1003(3) 0.25785(14) 0.5227(3) 0.0546(10) Uani 1 1 d . . . . .
O2 O -0.04475(19) 0.14536(8) 0.4895(2) 0.0593(8) Uani 1 1 d . . . . .
N2 N -0.3877(2) 0.15942(12) 0.2952(3) 0.0520(8) Uani 1 1 d . . . . .
Cl3 Cl -0.42144(10) -0.04690(9) 0.10083(14) 0.1347(8) Uani 1 1 d . . . . .
O3 O -0.0133(2) 0.07287(9) 0.65649(18) 0.0531(7) Uani 1 1 d . . . . .
C3 C 0.1991(4) 0.27261(18) 0.5702(4) 0.0837(16) Uani 1 1 d . . . . .
H3 H 0.218209 0.304612 0.563929 0.100 Uiso 1 1 calc R U . . .
Cl4 Cl 0.04034(9) -0.01562(6) 0.15994(9) 0.0816(4) Uani 1 1 d . . . . .
C4 C 0.2695(4) 0.2407(2) 0.6266(4) 0.0786(15) Uani 1 1 d . . . . .
H4 H 0.335658 0.250985 0.658561 0.094 Uiso 1 1 calc R U . . .
Cl5 Cl -0.30232(13) -0.20748(5) 0.63183(12) 0.0954(5) Uani 1 1 d . . . . .
O5 O -0.08319(17) -0.07162(8) 0.5463(2) 0.0506(7) Uani 1 1 d . . . . .
C5 C 0.2415(3) 0.19384(16) 0.6352(3) 0.0545(10) Uani 1 1 d . . . . .
Cl6 Cl -0.38981(9) -0.00692(5) 0.42580(11) 0.0847(4) Uani 1 1 d . . . . .
C6 C 0.1440(2) 0.17864(13) 0.5900(3) 0.0425(8) Uani 1 1 d . . . . .
H6 H 0.126204 0.146570 0.597604 0.051 Uiso 1 1 calc R U . . .
O6 O -0.17144(17) -0.00245(8) 0.5239(2) 0.0450(6) Uani 1 1 d . . . . .
O7 O -0.15664(19) 0.08458(9) 0.31250(17) 0.0475(6) Uani 1 1 d . . . . .
Cl7 Cl 0.14911(13) 0.13868(11) 0.12442(16) 0.1706(11) Uani 1 1 d . . . . .
C7 C -0.0349(2) 0.19009(11) 0.4875(3) 0.0366(7) Uani 1 1 d . . . . .
Cl8 Cl -0.30660(8) 0.08953(5) 0.06417(9) 0.0679(3) Uani 1 1 d . . . . .
C8 C -0.1217(3) -0.03319(11) 0.2254(2) 0.0349(7) Uani 1 1 d . . . . .
O8 O -0.1913(2) 0.16222(10) 0.27324(19) 0.0521(6) Uani 1 1 d . . . . .
Cl9 Cl -0.30307(12) -0.01329(6) 0.76084(11) 0.1022(5) Uani 1 1 d . . . . .
O9 O -0.22795(18) 0.09817(8) 0.50138(19) 0.0443(6) Uani 1 1 d . . . . .
C9 C -0.0883(3) -0.02620(14) 0.1440(3) 0.0463(8) Uani 1 1 d . . . . .
Cl10 Cl -0.37219(11) 0.20642(5) 0.65489(14) 0.1020(5) Uani 1 1 d . . . . .
O10 O -0.2875(2) 0.17164(9) 0.5059(2) 0.0542(7) Uani 1 1 d . . . . .
C10 C -0.1567(4) -0.02597(16) 0.0504(3) 0.0623(11) Uani 1 1 d . . . . .
H10 H -0.133209 -0.021041 -0.003859 0.075 Uiso 1 1 calc R U . . .
O11 O -0.05612(17) -0.01074(8) 0.39369(16) 0.0382(5) Uani 1 1 d . . . . .
C11 C -0.2581(4) -0.03296(17) 0.0378(3) 0.0652(12) Uani 1 1 d . . . . .
H11 H -0.303894 -0.033633 -0.025069 0.078 Uiso 1 1 calc R U . . .
C12 C -0.2921(3) -0.03893(17) 0.1173(3) 0.0629(12) Uani 1 1 d . . . . .
C13 C -0.2250(3) -0.03859(14) 0.2118(3) 0.0497(9) Uani 1 1 d . . . . .
H13 H -0.249704 -0.041999 0.265679 0.060 Uiso 1 1 calc R U . . .
C14 C -0.0494(2) -0.03885(11) 0.3267(2) 0.0329(7) Uani 1 1 d . . . . .
C15 C -0.3581(3) -0.06075(14) 0.4917(3) 0.0484(9) Uani 1 1 d . . . . .
C16 C -0.2581(2) -0.07624(12) 0.5327(2) 0.0357(7) Uani 1 1 d . . . . .
C17 C -0.2430(3) -0.12183(12) 0.5761(3) 0.0421(8) Uani 1 1 d . . . . .
H17 H -0.176857 -0.133392 0.602999 0.051 Uiso 1 1 calc R U . . .
C18 C -0.3249(3) -0.15040(14) 0.5799(3) 0.0552(10) Uani 1 1 d . . . . .
C19 C -0.4234(3) -0.13360(19) 0.5422(4) 0.0717(14) Uani 1 1 d . . . . .
H19 H -0.478380 -0.152311 0.546839 0.086 Uiso 1 1 calc R U . . .
C20 C -0.4393(3) -0.08915(18) 0.4979(4) 0.0696(13) Uani 1 1 d . . . . .
H20 H -0.505693 -0.077755 0.471557 0.084 Uiso 1 1 calc R U . . .
C21 C -0.1636(2) -0.04741(12) 0.5343(3) 0.0371(7) Uani 1 1 d . . . . .
C22 C -0.1188(3) 0.11683(13) 0.1734(2) 0.0414(8) Uani 1 1 d . . . . .
C23 C -0.0172(3) 0.1278(2) 0.1851(3) 0.0708(13) Uani 1 1 d . . . . .
H23 H 0.025078 0.136650 0.246663 0.085 Uiso 1 1 calc R U . . .
C24 C 0.0215(4) 0.1257(2) 0.1066(4) 0.0830(16) Uani 1 1 d . . . . .
C25 C -0.0397(4) 0.1131(2) 0.0152(4) 0.0778(15) Uani 1 1 d . . . . .
H25 H -0.013089 0.112281 -0.037754 0.093 Uiso 1 1 calc R U . . .
C26 C -0.1398(4) 0.10178(18) 0.0022(3) 0.0681(12) Uani 1 1 d . . . . .
H26 H -0.181615 0.093043 -0.059650 0.082 Uiso 1 1 calc R U . . .
C27 C -0.1788(3) 0.10333(13) 0.0810(3) 0.0457(8) Uani 1 1 d . . . . .
C28 C -0.1590(2) 0.12128(13) 0.2597(2) 0.0386(7) Uani 1 1 d . . . . .
C29 C -0.3022(2) 0.11512(14) 0.6278(2) 0.0402(8) Uani 1 1 d . . . . .
C31 C -0.3211(3) 0.04785(19) 0.7301(3) 0.0660(13) Uani 1 1 d . . . . .
C32 C -0.3680(4) 0.0774(3) 0.7806(4) 0.0882(18) Uani 1 1 d . . . . .
H32 H -0.390308 0.064793 0.831302 0.106 Uiso 1 1 calc R U . . .
C34 C -0.3494(3) 0.14534(18) 0.6796(3) 0.0626(12) Uani 1 1 d . . . . .
C35 C -0.2696(2) 0.12989(12) 0.5396(2) 0.0334(7) Uani 1 1 d . . . . .
C36 C -0.4166(3) 0.11481(18) 0.2663(4) 0.0734(14) Uani 1 1 d . . . . .
H36 H -0.371235 0.089463 0.290462 0.088 Uiso 1 1 calc R U . . .
C37 C -0.5856(4) 0.2755(3) 0.1961(4) 0.091(2) Uani 1 1 d . . . . .
H37 H -0.630371 0.301421 0.176143 0.109 Uiso 1 1 calc R U . . .
C38 C -0.5778(4) 0.1406(3) 0.1657(4) 0.098(2) Uani 1 1 d . . . . .
H38 H -0.641128 0.133726 0.121299 0.117 Uiso 1 1 calc R U . . .
C39 C -0.5521(3) 0.1887(2) 0.1946(3) 0.0730(14) Uani 1 1 d . . . . .
C41 C -0.4859(3) 0.28411(19) 0.2605(3) 0.0667(13) Uani 1 1 d . . . . .
C42 C -0.4535(3) 0.19646(17) 0.2598(3) 0.0521(10) Uani 1 1 d . . . . .
C43 C -0.4196(3) 0.24438(15) 0.2909(3) 0.0494(9) Uani 1 1 d . . . . .
C44 C -0.2880(4) 0.29361(14) 0.3793(3) 0.0585(11) Uani 1 1 d . . . . .
H44 H -0.221065 0.297136 0.419070 0.070 Uiso 1 1 calc R U . . .
C45 C -0.3502(5) 0.33523(16) 0.3536(4) 0.0774(15) Uani 1 1 d . . . . .
H45 H -0.325125 0.365790 0.376434 0.093 Uiso 1 1 calc R U . . .
C46 C -0.4481(5) 0.3298(2) 0.2945(4) 0.0847(18) Uani 1 1 d . . . . .
H46 H -0.490018 0.356953 0.276751 0.102 Uiso 1 1 calc R U . . .
C50 C -0.5113(4) 0.1039(2) 0.2018(5) 0.097(2) Uani 1 1 d . . . . .
H50 H -0.529002 0.071871 0.183560 0.117 Uiso 1 1 calc R U . . .
C78 C -0.6160(4) 0.2309(3) 0.1639(4) 0.101(2) Uani 1 1 d . . . . .
H78A H -0.633930 0.232086 0.092811 0.121 Uiso 1 1 calc R U . . .
H78B H -0.678766 0.224780 0.180248 0.121 Uiso 1 1 calc R U . . .
C300 C -0.2878(3) 0.06650(15) 0.6557(3) 0.0482(9) Uani 1 1 d . . . . .
H300 H -0.254715 0.046074 0.622918 0.058 Uiso 1 1 calc R U . . .
C333 C -0.3823(4) 0.1255(3) 0.7567(4) 0.0866(18) Uani 1 1 d . . . . .
H333 H -0.414069 0.145418 0.791629 0.104 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
O2 Sm1 Sm1 136.45(6) . 3_556 ?
O2 Sm1 O3 78.16(10) . . ?
O2 Sm1 O5 73.44(9) . 3_556 ?
O2 Sm1 O6 145.75(9) . . ?
O2 Sm1 O7 80.79(10) . . ?
O2 Sm1 O9 75.32(9) . . ?
O2 Sm1 O11 112.34(8) . 3_556 ?
O2 Sm1 O11 142.89(10) . . ?
O2 Sm1 C14 94.78(9) . 3_556 ?
O3 Sm1 Sm1 84.89(5) . 3_556 ?
O3 Sm1 O11 50.46(7) . 3_556 ?
O3 Sm1 C14 25.03(8) . 3_556 ?
O5 Sm1 Sm1 67.60(6) 3_556 3_556 ?
O5 Sm1 O3 92.74(10) 3_556 . ?
O5 Sm1 O11 75.40(8) 3_556 . ?
O5 Sm1 O11 69.33(9) 3_556 3_556 ?
O5 Sm1 C14 79.64(10) 3_556 3_556 ?
O6 Sm1 Sm1 68.12(6) . 3_556 ?
O6 Sm1 O3 82.20(10) . . ?
O6 Sm1 O5 135.70(8) . 3_556 ?
O6 Sm1 O11 71.22(8) . . ?
O6 Sm1 O11 73.97(8) . 3_556 ?
O6 Sm1 C14 77.73(9) . 3_556 ?
O7 Sm1 Sm1 116.73(6) . 3_556 ?
O7 Sm1 O3 157.22(9) . . ?
O7 Sm1 O5 89.50(10) . 3_556 ?
O7 Sm1 O6 111.49(9) . . ?
O7 Sm1 O9 83.77(9) . . ?
O7 Sm1 O11 79.29(8) . . ?
O7 Sm1 O11 149.15(8) . 3_556 ?
O7 Sm1 C14 169.07(9) . 3_556 ?
O9 Sm1 Sm1 141.84(6) . 3_556 ?
O9 Sm1 O3 82.59(9) . . ?
O9 Sm1 O5 148.70(8) . 3_556 ?
O9 Sm1 O6 74.53(8) . . ?
O9 Sm1 O11 125.89(8) . 3_556 ?
O9 Sm1 O11 132.47(8) . . ?
O9 Sm1 C14 104.88(9) . 3_556 ?
O11 Sm1 Sm1 35.02(5) 3_556 3_556 ?
O11 Sm1 Sm1 38.87(5) . 3_556 ?
O11 Sm1 O3 123.17(8) . . ?
O11 Sm1 O11 73.89(8) . 3_556 ?
O11 Sm1 C14 25.46(7) 3_556 3_556 ?
O11 Sm1 C14 98.96(8) . 3_556 ?
C14 Sm1 Sm1 60.22(6) 3_556 3_556 ?
N1 Co1 N2 78.46(13) . . ?
O1 Co1 N1 94.37(12) . . ?
O1 Co1 N2 170.13(12) . . ?
O1 Co1 O8 92.02(12) . . ?
O1 Co1 O10 98.52(12) . . ?
O8 Co1 N1 110.02(11) . . ?
O8 Co1 N2 84.19(12) . . ?
O8 Co1 O10 151.32(11) . . ?
O10 Co1 N1 95.76(11) . . ?
O10 Co1 N2 89.03(12) . . ?
C43 N1 Co1 114.5(3) . . ?
C44 N1 Co1 126.2(3) . . ?
C44 N1 C43 119.3(3) . . ?
C2 C1 C7 124.8(3) . . ?
C6 C1 C2 117.8(3) . . ?
C6 C1 C7 117.4(3) . . ?
C7 O1 Co1 115.2(2) . . ?
C1 C2 Cl1 123.4(3) . . ?
C3 C2 Cl1 116.8(3) . . ?
C3 C2 C1 119.8(4) . . ?
C7 O2 Sm1 173.0(3) . . ?
C36 N2 Co1 129.2(3) . . ?
C36 N2 C42 118.6(4) . . ?
C42 N2 Co1 112.0(3) . . ?
C14 O3 Sm1 97.80(19) 3_556 . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.3 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.3 . . ?
C21 O5 Sm1 138.5(2) . 3_556 ?
C4 C5 Cl2 119.7(3) . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 Cl2 119.6(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 C1 121.4(4) . . ?
C5 C6 H6 119.3 . . ?
C21 O6 Sm1 137.9(2) . . ?
C28 O7 Sm1 137.5(2) . . ?
O1 C7 C1 120.4(3) . . ?
O1 C7 O2 122.9(3) . . ?
O2 C7 C1 116.8(3) . . ?
C9 C8 C14 122.3(3) . . ?
C13 C8 C9 118.5(3) . . ?
C13 C8 C14 119.0(3) . . ?
C28 O8 Co1 128.5(2) . . ?
C35 O9 Sm1 151.1(2) . . ?
C8 C9 Cl4 119.3(3) . . ?
C8 C9 C10 120.8(4) . . ?
C10 C9 Cl4 119.8(3) . . ?
C35 O10 Co1 114.8(2) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
Sm1 O11 Sm1 106.11(8) . 3_556 ?
C14 O11 Sm1 160.6(2) . . ?
C14 O11 Sm1 90.38(18) . 3_556 ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 Cl3 119.4(3) . . ?
C11 C12 C13 121.2(4) . . ?
C13 C12 Cl3 119.4(4) . . ?
C8 C13 C12 119.7(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
O3 C14 Sm1 57.17(16) 3_556 3_556 ?
O3 C14 C8 119.1(3) 3_556 . ?
O3 C14 O11 121.2(3) 3_556 . ?
C8 C14 Sm1 172.9(2) . 3_556 ?
O11 C14 Sm1 64.17(16) . 3_556 ?
O11 C14 C8 119.6(3) . . ?
C16 C15 Cl6 123.2(3) . . ?
C20 C15 Cl6 115.9(3) . . ?
C20 C15 C16 120.8(4) . . ?
C15 C16 C21 125.4(3) . . ?
C17 C16 C15 117.6(3) . . ?
C17 C16 C21 117.0(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 Cl5 119.3(3) . . ?
C19 C18 Cl5 120.3(3) . . ?
C19 C18 C17 120.4(4) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 H19 120.5 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 120.9(4) . . ?
C19 C20 H20 119.5 . . ?
O5 C21 C16 115.9(3) . . ?
O6 C21 O5 125.7(3) . . ?
O6 C21 C16 118.4(3) . . ?
C23 C22 C28 119.0(3) . . ?
C27 C22 C23 117.9(4) . . ?
C27 C22 C28 123.1(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 Cl7 119.2(4) . . ?
C25 C24 Cl7 120.1(4) . . ?
C25 C24 C23 120.7(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 Cl8 118.9(3) . . ?
C26 C27 Cl8 119.8(3) . . ?
C26 C27 C22 121.3(4) . . ?
O7 C28 C22 118.5(3) . . ?
O8 C28 O7 125.7(3) . . ?
O8 C28 C22 115.8(3) . . ?
C34 C29 C35 125.4(4) . . ?
C34 C29 C300 118.0(4) . . ?
C300 C29 C35 116.5(3) . . ?
C32 C31 Cl9 119.8(4) . . ?
C32 C31 C300 120.0(5) . . ?
C300 C31 Cl9 120.2(4) . . ?
C31 C32 H32 120.0 . . ?
C333 C32 C31 120.0(5) . . ?
C333 C32 H32 120.0 . . ?
C29 C34 Cl10 123.8(4) . . ?
C29 C34 C333 119.1(5) . . ?
C333 C34 Cl10 117.1(4) . . ?
O9 C35 C29 117.3(3) . . ?
O10 C35 O9 122.8(3) . . ?
O10 C35 C29 119.8(3) . . ?
N2 C36 H36 118.4 . . ?
N2 C36 C50 123.1(5) . . ?
C50 C36 H36 118.4 . . ?
C41 C37 H37 119.3 . . ?
C78 C37 H37 119.3 . . ?
C78 C37 C41 121.3(5) . . ?
C39 C38 H38 119.7 . . ?
C50 C38 H38 119.7 . . ?
C50 C38 C39 120.6(5) . . ?
C38 C39 C42 116.4(5) . . ?
C38 C39 C78 126.5(5) . . ?
C42 C39 C78 117.1(6) . . ?
C43 C41 C37 118.6(5) . . ?
C46 C41 C37 124.3(5) . . ?
C46 C41 C43 117.1(5) . . ?
N2 C42 C39 122.3(4) . . ?
N2 C42 C43 117.4(3) . . ?
C39 C42 C43 120.3(4) . . ?
N1 C43 C41 122.3(4) . . ?
N1 C43 C42 117.5(3) . . ?
C41 C43 C42 120.1(4) . . ?
N1 C44 H44 119.1 . . ?
N1 C44 C45 121.9(5) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.6 . . ?
C46 C45 C44 118.7(5) . . ?
C46 C45 H45 120.6 . . ?
C41 C46 H46 119.7 . . ?
C45 C46 C41 120.7(4) . . ?
C45 C46 H46 119.7 . . ?
C36 C50 H50 120.5 . . ?
C38 C50 C36 119.0(6) . . ?
C38 C50 H50 120.5 . . ?
C37 C78 C39 122.4(5) . . ?
C37 C78 H78A 106.7 . . ?
C37 C78 H78B 106.7 . . ?
C39 C78 H78A 106.7 . . ?
C39 C78 H78B 106.7 . . ?
H78A C78 H78B 106.6 . . ?
C29 C300 H300 119.0 . . ?
C31 C300 C29 122.0(4) . . ?
C31 C300 H300 119.0 . . ?
C32 C333 C34 120.9(5) . . ?
C32 C333 H333 119.6 . . ?
C34 C333 H333 119.6 . . ?
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 Sm1 4.0162(8) 3_556 ?
Sm1 O2 2.341(2) . ?
Sm1 O3 2.472(2) . ?
Sm1 O5 2.380(2) 3_556 ?
Sm1 O6 2.371(2) . ?
Sm1 O7 2.346(2) . ?
Sm1 O9 2.362(2) . ?
Sm1 O11 2.623(2) 3_556 ?
Sm1 O11 2.399(2) . ?
Sm1 C14 2.915(3) 3_556 ?
Co1 N1 2.076(3) . ?
Co1 O1 2.019(3) . ?
Co1 N2 2.152(3) . ?
Co1 O8 2.022(3) . ?
Co1 O10 2.024(3) . ?
Cl1 C2 1.735(4) . ?
N1 C43 1.355(5) . ?
N1 C44 1.321(5) . ?
C1 C2 1.394(5) . ?
C1 C6 1.391(5) . ?
C1 C7 1.506(4) . ?
O1 C7 1.238(4) . ?
Cl2 C5 1.744(4) . ?
C2 C3 1.384(6) . ?
O2 C7 1.239(4) . ?
N2 C36 1.317(5) . ?
N2 C42 1.355(5) . ?
Cl3 C12 1.731(5) . ?
O3 C14 1.245(4) 3_556 ?
C3 H3 0.9300 . ?
C3 C4 1.375(7) . ?
Cl4 C9 1.734(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(6) . ?
Cl5 C18 1.724(4) . ?
O5 C21 1.255(4) . ?
C5 C6 1.366(5) . ?
Cl6 C15 1.739(4) . ?
C6 H6 0.9300 . ?
O6 C21 1.246(4) . ?
O7 C28 1.254(4) . ?
Cl7 C24 1.728(5) . ?
Cl8 C27 1.737(4) . ?
C8 C9 1.380(5) . ?
C8 C13 1.378(5) . ?
C8 C14 1.498(4) . ?
O8 C28 1.245(4) . ?
Cl9 C31 1.737(5) . ?
O9 C35 1.251(4) . ?
C9 C10 1.386(5) . ?
Cl10 C34 1.726(5) . ?
O10 C35 1.241(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.361(6) . ?
O11 C14 1.253(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.356(6) . ?
C12 C13 1.389(5) . ?
C13 H13 0.9300 . ?
C15 C16 1.388(5) . ?
C15 C20 1.384(5) . ?
C16 C17 1.386(5) . ?
C16 C21 1.512(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(5) . ?
C18 C19 1.378(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.363(7) . ?
C20 H20 0.9300 . ?
C22 C23 1.384(5) . ?
C22 C27 1.382(5) . ?
C22 C28 1.493(5) . ?
C23 H23 0.9300 . ?
C23 C24 1.374(6) . ?
C24 C25 1.368(7) . ?
C25 H25 0.9300 . ?
C25 C26 1.365(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.378(6) . ?
C29 C34 1.392(5) . ?
C29 C35 1.508(5) . ?
C29 C300 1.393(5) . ?
C31 C32 1.366(8) . ?
C31 C300 1.370(5) . ?
C32 H32 0.9300 . ?
C32 C333 1.364(8) . ?
C34 C333 1.414(7) . ?
C36 H36 0.9300 . ?
C36 C50 1.383(7) . ?
C37 H37 0.9300 . ?
C37 C41 1.423(8) . ?
C37 C78 1.330(8) . ?
C38 H38 0.9300 . ?
C38 C39 1.400(8) . ?
C38 C50 1.356(9) . ?
C39 C42 1.412(6) . ?
C39 C78 1.442(8) . ?
C41 C43 1.406(5) . ?
C41 C46 1.391(8) . ?
C42 C43 1.424(6) . ?
C44 H44 0.9300 . ?
C44 C45 1.410(6) . ?
C45 H45 0.9300 . ?
C45 C46 1.365(8) . ?
C46 H46 0.9300 . ?
C50 H50 0.9300 . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C300 H300 0.9300 . ?
C333 H333 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 C21 O6 -17.7(6) 3_556 . . . ?
Sm1 O5 C21 C16 162.4(3) 3_556 . . . ?
Sm1 O6 C21 O5 20.8(6) . . . . ?
Sm1 O6 C21 C16 -159.2(2) . . . . ?
Sm1 O7 C28 O8 -60.2(5) . . . . ?
Sm1 O7 C28 C22 118.8(3) . . . . ?
Sm1 O9 C35 O10 81.3(6) . . . . ?
Sm1 O9 C35 C29 -101.1(5) . . . . ?
Sm1 O11 C14 Sm1 148.8(7) . . . 3_556 ?
Sm1 O11 C14 O3 145.2(5) . . . 3_556 ?
Sm1 O11 C14 O3 -3.6(3) 3_556 . . 3_556 ?
Sm1 O11 C14 C8 173.1(3) 3_556 . . . ?
Sm1 O11 C14 C8 -38.1(8) . . . . ?
Co1 N1 C43 C41 178.4(3) . . . . ?
Co1 N1 C43 C42 -2.7(4) . . . . ?
Co1 N1 C44 C45 -176.8(3) . . . . ?
Co1 O1 C7 C1 175.6(2) . . . . ?
Co1 O1 C7 O2 -6.1(5) . . . . ?
Co1 N2 C36 C50 -175.0(4) . . . . ?
Co1 N2 C42 C39 176.7(3) . . . . ?
Co1 N2 C42 C43 -3.4(4) . . . . ?
Co1 O8 C28 O7 3.9(5) . . . . ?
Co1 O8 C28 C22 -175.1(2) . . . . ?
Co1 O10 C35 O9 -1.1(4) . . . . ?
Co1 O10 C35 C29 -178.6(2) . . . . ?
Cl1 C2 C3 C4 -178.9(4) . . . . ?
N1 C44 C45 C46 -0.5(7) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
Cl2 C5 C6 C1 -179.3(3) . . . . ?
C2 C1 C6 C5 0.2(5) . . . . ?
C2 C1 C7 O1 -13.2(5) . . . . ?
C2 C1 C7 O2 168.3(4) . . . . ?
C2 C3 C4 C5 0.4(9) . . . . ?
N2 C36 C50 C38 0.4(9) . . . . ?
N2 C42 C43 N1 4.2(5) . . . . ?
N2 C42 C43 C41 -177.0(3) . . . . ?
Cl3 C12 C13 C8 178.8(3) . . . . ?
C3 C4 C5 Cl2 179.0(4) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
Cl4 C9 C10 C11 -178.2(4) . . . . ?
C4 C5 C6 C1 0.9(6) . . . . ?
Cl5 C18 C19 C20 -177.4(4) . . . . ?
Cl6 C15 C16 C17 -174.4(3) . . . . ?
Cl6 C15 C16 C21 5.7(5) . . . . ?
Cl6 C15 C20 C19 175.6(4) . . . . ?
C6 C1 C2 Cl1 178.6(3) . . . . ?
C6 C1 C2 C3 -1.1(6) . . . . ?
C6 C1 C7 O1 165.9(3) . . . . ?
C6 C1 C7 O2 -12.6(5) . . . . ?
Cl7 C24 C25 C26 178.5(5) . . . . ?
C7 C1 C2 Cl1 -2.3(6) . . . . ?
C7 C1 C2 C3 178.0(4) . . . . ?
C7 C1 C6 C5 -178.9(3) . . . . ?
C8 C9 C10 C11 -0.3(6) . . . . ?
Cl9 C31 C32 C333 180.0(4) . . . . ?
Cl9 C31 C300 C29 179.0(3) . . . . ?
C9 C8 C13 C12 2.7(6) . . . . ?
C9 C8 C14 O3 -59.5(5) . . . 3_556 ?
C9 C8 C14 O11 123.7(4) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
Cl10 C34 C333 C32 179.5(4) . . . . ?
C10 C11 C12 Cl3 179.1(4) . . . . ?
C10 C11 C12 C13 -0.7(7) . . . . ?
C11 C12 C13 C8 -1.5(7) . . . . ?
C13 C8 C9 Cl4 176.1(3) . . . . ?
C13 C8 C9 C10 -1.8(5) . . . . ?
C13 C8 C14 O3 115.7(4) . . . 3_556 ?
C13 C8 C14 O11 -61.1(4) . . . . ?
C14 C8 C9 Cl4 -8.6(5) . . . . ?
C14 C8 C9 C10 173.5(3) . . . . ?
C14 C8 C13 C12 -172.8(4) . . . . ?
C15 C16 C17 C18 -1.2(5) . . . . ?
C15 C16 C21 O5 -159.0(4) . . . . ?
C15 C16 C21 O6 21.0(5) . . . . ?
C16 C15 C20 C19 -1.7(7) . . . . ?
C16 C17 C18 Cl5 178.4(3) . . . . ?
C16 C17 C18 C19 -1.3(6) . . . . ?
C17 C16 C21 O5 21.1(5) . . . . ?
C17 C16 C21 O6 -158.8(3) . . . . ?
C17 C18 C19 C20 2.3(7) . . . . ?
C18 C19 C20 C15 -0.8(7) . . . . ?
C20 C15 C16 C17 2.7(6) . . . . ?
C20 C15 C16 C21 -177.2(4) . . . . ?
C21 C16 C17 C18 178.7(3) . . . . ?
C22 C23 C24 Cl7 -179.0(4) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C22 C27 Cl8 -179.8(3) . . . . ?
C23 C22 C27 C26 -1.4(6) . . . . ?
C23 C22 C28 O7 -91.8(5) . . . . ?
C23 C22 C28 O8 87.3(5) . . . . ?
C23 C24 C25 C26 -1.1(9) . . . . ?
C24 C25 C26 C27 0.3(8) . . . . ?
C25 C26 C27 Cl8 179.3(4) . . . . ?
C25 C26 C27 C22 0.9(7) . . . . ?
C27 C22 C23 C24 0.7(7) . . . . ?
C27 C22 C28 O7 89.8(4) . . . . ?
C27 C22 C28 O8 -91.1(4) . . . . ?
C28 C22 C23 C24 -177.8(5) . . . . ?
C28 C22 C27 Cl8 -1.4(5) . . . . ?
C28 C22 C27 C26 177.0(4) . . . . ?
C29 C34 C333 C32 0.2(7) . . . . ?
C31 C32 C333 C34 0.3(8) . . . . ?
C32 C31 C300 C29 -1.3(6) . . . . ?
C34 C29 C35 O9 180.0(3) . . . . ?
C34 C29 C35 O10 -2.4(5) . . . . ?
C34 C29 C300 C31 1.8(5) . . . . ?
C35 C29 C34 Cl10 -3.8(5) . . . . ?
C35 C29 C34 C333 175.5(4) . . . . ?
C35 C29 C300 C31 -175.2(3) . . . . ?
C36 N2 C42 C39 1.2(6) . . . . ?
C36 N2 C42 C43 -178.9(4) . . . . ?
C37 C41 C43 N1 176.9(4) . . . . ?
C37 C41 C43 C42 -1.9(6) . . . . ?
C37 C41 C46 C45 -177.8(5) . . . . ?
C38 C39 C42 N2 -1.9(6) . . . . ?
C38 C39 C42 C43 178.1(4) . . . . ?
C38 C39 C78 C37 179.2(6) . . . . ?
C39 C38 C50 C36 -1.3(9) . . . . ?
C39 C42 C43 N1 -175.9(3) . . . . ?
C39 C42 C43 C41 3.0(6) . . . . ?
C41 C37 C78 C39 2.4(9) . . . . ?
C42 N2 C36 C50 -0.4(7) . . . . ?
C42 C39 C78 C37 -1.3(8) . . . . ?
C43 N1 C44 C45 -0.4(6) . . . . ?
C43 C41 C46 C45 0.9(7) . . . . ?
C44 N1 C43 C41 1.6(5) . . . . ?
C44 N1 C43 C42 -179.5(3) . . . . ?
C44 C45 C46 C41 0.2(7) . . . . ?
C46 C41 C43 N1 -1.9(6) . . . . ?
C46 C41 C43 C42 179.3(4) . . . . ?
C50 C38 C39 C42 2.0(8) . . . . ?
C50 C38 C39 C78 -178.5(5) . . . . ?
C78 C37 C41 C43 -0.8(7) . . . . ?
C78 C37 C41 C46 177.9(5) . . . . ?
C78 C39 C42 N2 178.5(4) . . . . ?
C78 C39 C42 C43 -1.4(6) . . . . ?
C300 C29 C34 Cl10 179.6(3) . . . . ?
C300 C29 C34 C333 -1.1(5) . . . . ?
C300 C29 C35 O9 -3.3(4) . . . . ?
C300 C29 C35 O10 174.3(3) . . . . ?
C300 C31 C32 C333 0.3(7) . . . . ?
