#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249617.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_7249617
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 Dy2 N4 O20'
_chemical_formula_sum            'C94 H46 Cl20 Co2 Dy2 N4 O20'
_chemical_formula_weight         2703.21
_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             2022-02-08
_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                 107.2790(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7057(6)
_cell_length_b                   27.3903(12)
_cell_length_c                   14.2116(6)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.34
_cell_volume                     5094.3(4)
_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 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  0.0235
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36550
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.218
_diffrn_reflns_theta_min         1.675
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.364
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_refine_diff_density_max         1.039
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12506
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0366
_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)+(0.0219P)²+7.7031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0724
_refine_ls_wR_factor_ref         0.0760
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10637
_reflns_number_total             12506
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC6
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249617
_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:
 C10(H10), C18(H18), C28(H28), C42(H42), C44(H44), C46(H46), C3(H3), C25(H25),
 C13(H13), C27(H27), C7(H7), C29(H29), C15(H15), C31(H31), C17(H17), C9(H9),
 C39(H39), 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+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
Dy1 Dy 0.57838(2) 0.56201(2) 0.52222(2) 0.02380(4) Uani 1 1 d . . . . .
Co1 Co 0.74110(4) 0.68435(2) 0.61381(4) 0.04009(12) Uani 1 1 d . . . . .
Cl03 Cl 0.80602(9) 0.59016(5) 0.93567(9) 0.0653(3) Uani 1 1 d . . . . .
Cl04 Cl 0.89067(9) 0.49460(5) 0.57865(11) 0.0782(4) Uani 1 1 d . . . . .
Cl05 Cl 0.45892(10) 0.48412(6) 0.83948(10) 0.0783(4) Uani 1 1 d . . . . .
Cl06 Cl 0.16802(9) 0.65222(6) 0.29199(11) 0.0812(4) Uani 1 1 d . . . . .
Cl07 Cl 0.47998(12) 0.80011(5) 0.54942(13) 0.0955(5) Uani 1 1 d . . . . .
Cl08 Cl 0.80108(12) 0.48344(6) 0.24075(11) 0.0930(5) Uani 1 1 d . . . . .
Cl09 Cl 0.80286(14) 0.29382(5) 0.36888(12) 0.0924(5) Uani 1 1 d . . . . .
Cl0A Cl 0.86917(12) 0.70450(5) 0.34306(14) 0.0962(5) Uani 1 1 d . . . . .
Cl0B Cl 0.92100(11) 0.45433(9) 0.89782(15) 0.1279(8) Uani 1 1 d . . . . .
Cl0C Cl 0.34905(13) 0.63735(11) 0.87350(16) 0.1560(11) Uani 1 1 d . . . . .
O1 O 0.55235(18) 0.49142(8) 0.60527(17) 0.0370(5) Uani 1 1 d . . . . .
O4 O 0.67148(18) 0.49853(8) 0.4823(2) 0.0432(6) Uani 1 1 d . . . . .
O6 O 0.58453(18) 0.42867(9) 0.4607(2) 0.0460(6) Uani 1 1 d . . . . .
O8 O 0.6911(2) 0.66089(10) 0.7261(2) 0.0507(7) Uani 1 1 d . . . . .
O10 O 0.6064(2) 0.71688(9) 0.5463(2) 0.0512(7) Uani 1 1 d . . . . .
O5 O 0.6519(2) 0.58346(10) 0.68365(18) 0.0468(6) Uani 1 1 d . . . . .
O3 O 0.7220(2) 0.59728(9) 0.4968(2) 0.0443(6) Uani 1 1 d . . . . .
O7 O 0.5431(2) 0.64397(9) 0.5105(2) 0.0559(8) Uani 1 1 d . . . . .
O2 O 0.4877(2) 0.42716(9) 0.65366(19) 0.0511(7) Uani 1 1 d . . . . .
N1 N 0.8208(2) 0.74951(11) 0.6507(2) 0.0434(7) Uani 1 1 d . . . . .
O9 O 0.7868(2) 0.66991(10) 0.4944(2) 0.0541(7) Uani 1 1 d . . . . .
N2 N 0.8872(3) 0.65908(13) 0.7053(3) 0.0510(8) Uani 1 1 d . . . . .
C1 C 0.6208(3) 0.46757(12) 0.7731(2) 0.0335(7) Uani 1 1 d . . . . .
C4 C 0.5484(3) 0.46211(11) 0.6717(2) 0.0311(7) Uani 1 1 d . . . . .
C6 C 0.7587(2) 0.42483(12) 0.4714(3) 0.0338(7) Uani 1 1 d . . . . .
C8 C 0.6640(2) 0.45335(12) 0.4721(3) 0.0348(7) Uani 1 1 d . . . . .
C10 C 0.7441(3) 0.37920(13) 0.4274(3) 0.0413(8) Uani 1 1 d . . . . .
H10 H 0.678077 0.367316 0.401017 0.050 Uiso 1 1 calc R U . . .
C12 C 0.6572(3) 0.62017(14) 0.7381(3) 0.0375(8) Uani 1 1 d . . . . .
C14 C 0.7661(2) 0.62822(12) 0.4596(2) 0.0317(7) Uani 1 1 d . . . . .
C16 C 0.7995(2) 0.61290(14) 0.3720(3) 0.0385(8) Uani 1 1 d . . . . .
C18 C 0.7850(3) 0.56392(15) 0.3447(3) 0.0448(9) Uani 1 1 d . . . . .
H18 H 0.751607 0.543559 0.377549 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5880(3) 0.47402(14) 0.8550(3) 0.0443(9) Uani 1 1 d . . . . .
C22 C 0.8587(3) 0.44082(15) 0.5120(3) 0.0463(9) Uani 1 1 d . . . . .
C24 C 0.5334(3) 0.68885(12) 0.5114(3) 0.0350(7) Uani 1 1 d . . . . .
C26 C 0.6778(3) 0.60346(14) 0.9182(3) 0.0451(9) Uani 1 1 d . . . . .
C28 C 0.7245(3) 0.46241(15) 0.7869(3) 0.0468(9) Uani 1 1 d . . . . .
H28 H 0.749021 0.459253 0.732831 0.056 Uiso 1 1 calc R U . . .
C30 C 0.4281(3) 0.70942(13) 0.4655(3) 0.0375(8) Uani 1 1 d . . . . .
C32 C 0.6173(3) 0.61555(14) 0.8248(3) 0.0411(8) Uani 1 1 d . . . . .
C34 C 0.8256(4) 0.35113(15) 0.4221(3) 0.0538(11) Uani 1 1 d . . . . .
C36 C 0.8188(3) 0.54502(19) 0.2702(3) 0.0606(12) Uani 1 1 d . . . . .
C38 C 0.9188(3) 0.74428(15) 0.7085(3) 0.0464(9) Uani 1 1 d . . . . .
C40 C 0.3983(3) 0.75691(15) 0.4767(3) 0.0555(11) Uani 1 1 d . . . . .
C42 C 0.3554(3) 0.67778(14) 0.4085(3) 0.0417(8) Uani 1 1 d . . . . .
H42 H 0.373408 0.645579 0.401123 0.050 Uiso 1 1 calc R U . . .
C44 C 0.7862(4) 0.79335(15) 0.6193(3) 0.0565(11) Uani 1 1 d . . . . .
H44 H 0.719203 0.796710 0.579414 0.068 Uiso 1 1 calc R U . . .
C46 C 0.2993(4) 0.7719(2) 0.4290(5) 0.0859(18) Uani 1 1 d . . . . .
H46 H 0.280298 0.804006 0.436095 0.103 Uiso 1 1 calc R U . . .
C47 C 0.7918(3) 0.46195(18) 0.8816(3) 0.0589(11) Uani 1 1 d . . . . .
C3 C 0.6558(4) 0.47401(17) 0.9495(3) 0.0591(12) Uani 1 1 d . . . . .
H3 H 0.632287 0.478428 1.003954 0.071 Uiso 1 1 calc R U . . .
C25 C 0.7576(4) 0.46742(17) 0.9616(3) 0.0620(12) Uani 1 1 d . . . . .
H25 H 0.803655 0.466668 1.024610 0.074 Uiso 1 1 calc R U . . .
C13 C 0.9238(3) 0.36806(19) 0.4586(4) 0.0681(14) Uani 1 1 d . . . . .
H13 H 0.978454 0.349583 0.452334 0.082 Uiso 1 1 calc R U . . .
C27 C 0.9160(4) 0.61430(19) 0.7348(4) 0.0726(15) Uani 1 1 d . . . . .
H27 H 0.870774 0.588765 0.710577 0.087 Uiso 1 1 calc R U . . .
C7 C 0.9402(3) 0.41256(19) 0.5045(4) 0.0644(13) Uani 1 1 d . . . . .
H7 H 1.006603 0.423981 0.530990 0.077 Uiso 1 1 calc R U . . .
C29 C 0.5152(3) 0.6259(2) 0.8128(3) 0.0694(14) Uani 1 1 d . . . . .
H29 H 0.471991 0.633490 0.750550 0.083 Uiso 1 1 calc R U . . .
C15 C 0.6398(4) 0.60249(19) 0.9977(3) 0.0671(13) Uani 1 1 d . . . . .
H15 H 0.682117 0.594456 1.060001 0.080 Uiso 1 1 calc R U . . .
C31 C 0.2289(4) 0.7403(2) 0.3715(4) 0.0775(16) Uani 1 1 d . . . . .
H31 H 0.163018 0.750903 0.339141 0.093 Uiso 1 1 calc R U . . .
C2 C 0.9527(3) 0.69631(17) 0.7401(3) 0.0499(10) Uani 1 1 d . . . . .
C33 C 1.0515(3) 0.6891(2) 0.8055(3) 0.0705(15) Uani 1 1 d . . . . .
C17 C 0.8485(5) 0.83542(17) 0.6448(4) 0.0730(15) Uani 1 1 d . . . . .
H17 H 0.822995 0.866051 0.621798 0.088 Uiso 1 1 calc R U . . .
C35 C 0.2567(3) 0.69318(17) 0.3624(3) 0.0517(10) Uani 1 1 d . . . . .
C9 C 1.0779(4) 0.6407(3) 0.8357(5) 0.096(2) Uani 1 1 d . . . . .
H9 H 1.141602 0.634072 0.880041 0.115 Uiso 1 1 calc R U . . .
C37 C 0.9847(4) 0.7845(2) 0.7382(3) 0.0642(14) Uani 1 1 d . . . . .
C19 C 0.8467(3) 0.64315(18) 0.3190(3) 0.0582(12) Uani 1 1 d . . . . .
C39 C 0.9462(5) 0.8302(2) 0.7035(4) 0.0809(18) Uani 1 1 d . . . . .
H39 H 0.987853 0.857590 0.720733 0.097 Uiso 1 1 calc R U . . .
C5 C 0.4772(4) 0.6249(2) 0.8923(4) 0.0767(16) Uani 1 1 d . . . . .
C41 C 1.1159(4) 0.7304(3) 0.8360(4) 0.095(2) Uani 1 1 d . . . . .
H41 H 1.180815 0.726131 0.879896 0.114 Uiso 1 1 calc R U . . .
C21 C 1.0112(5) 0.6036(3) 0.8006(5) 0.096(2) Uani 1 1 d . . . . .
H21 H 1.028893 0.571618 0.820307 0.115 Uiso 1 1 calc R U . . .
C43 C 1.0850(4) 0.7751(3) 0.8030(4) 0.089(2) Uani 1 1 d . . . . .
H43 H 1.130234 0.801006 0.822715 0.107 Uiso 1 1 calc R U . . .
C11 C 0.8801(4) 0.6227(3) 0.2429(4) 0.0820(18) Uani 1 1 d . . . . .
H11 H 0.911822 0.642599 0.207698 0.098 Uiso 1 1 calc R U . . .
C45 C 0.8670(4) 0.5745(3) 0.2198(4) 0.0808(18) Uani 1 1 d . . . . .
H45 H 0.890538 0.561554 0.170053 0.097 Uiso 1 1 calc R U . . .
C23 C 0.5384(4) 0.6135(2) 0.9840(4) 0.0771(16) Uani 1 1 d . . . . .
H23 H 0.512017 0.613165 1.037172 0.093 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'
Dy Dy -0.1892 4.4098 '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'
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 Dy1 Dy1 38.64(6) . 3_666 ?
O1 Dy1 Dy1 34.47(5) 3_666 3_666 ?
O1 Dy1 O1 73.11(8) . 3_666 ?
O1 Dy1 O2 123.81(8) . 3_666 ?
O1 Dy1 C4 25.93(8) 3_666 3_666 ?
O1 Dy1 C4 98.89(9) . 3_666 ?
O4 Dy1 Dy1 68.36(6) . 3_666 ?
O4 Dy1 O1 71.51(8) . . ?
O4 Dy1 O1 73.88(9) . 3_666 ?
O4 Dy1 O6 136.03(8) . 3_666 ?
O4 Dy1 O2 84.45(10) . 3_666 ?
O4 Dy1 C4 79.20(10) . 3_666 ?
O6 Dy1 Dy1 67.68(6) 3_666 3_666 ?
O6 Dy1 O1 69.50(9) 3_666 3_666 ?
O6 Dy1 O1 75.18(9) 3_666 . ?
O6 Dy1 O2 91.06(10) 3_666 3_666 ?
O6 Dy1 C4 78.45(10) 3_666 3_666 ?
O5 Dy1 Dy1 115.79(7) . 3_666 ?
O5 Dy1 O1 78.17(9) . . ?
O5 Dy1 O1 148.48(8) . 3_666 ?
O5 Dy1 O4 109.04(10) . . ?
O5 Dy1 O6 90.99(10) . 3_666 ?
O5 Dy1 O3 84.74(10) . . ?
O5 Dy1 O7 80.92(11) . . ?
O5 Dy1 O2 157.62(9) . 3_666 ?
O5 Dy1 C4 169.44(9) . 3_666 ?
O3 Dy1 Dy1 141.02(6) . 3_666 ?
O3 Dy1 O1 124.75(8) . 3_666 ?
O3 Dy1 O1 133.27(9) . . ?
O3 Dy1 O4 73.75(8) . . ?
O3 Dy1 O6 148.85(9) . 3_666 ?
O3 Dy1 O2 82.04(9) . 3_666 ?
O3 Dy1 C4 104.27(9) . 3_666 ?
O7 Dy1 Dy1 137.23(7) . 3_666 ?
O7 Dy1 O1 114.54(9) . 3_666 ?
O7 Dy1 O1 141.54(10) . . ?
O7 Dy1 O4 146.54(10) . . ?
O7 Dy1 O6 73.27(9) . 3_666 ?
O7 Dy1 O3 75.59(10) . . ?
O7 Dy1 O2 78.35(11) . 3_666 ?
O7 Dy1 C4 95.82(10) . 3_666 ?
O2 Dy1 Dy1 85.50(6) 3_666 3_666 ?
O2 Dy1 O1 51.34(7) 3_666 3_666 ?
O2 Dy1 C4 25.46(8) 3_666 3_666 ?
C4 Dy1 Dy1 60.30(6) 3_666 3_666 ?
O8 Co1 N1 110.51(11) . . ?
O8 Co1 N2 83.90(12) . . ?
O10 Co1 O8 92.24(12) . . ?
O10 Co1 N1 94.53(12) . . ?
O10 Co1 N2 170.07(13) . . ?
N1 Co1 N2 78.37(14) . . ?
O9 Co1 O8 150.06(11) . . ?
O9 Co1 O10 98.94(13) . . ?
O9 Co1 N1 96.27(11) . . ?
O9 Co1 N2 88.82(13) . . ?
Dy1 O1 Dy1 106.90(8) . 3_666 ?
C4 O1 Dy1 89.40(19) . 3_666 ?
C4 O1 Dy1 162.5(2) . . ?
C8 O4 Dy1 137.6(2) . . ?
C8 O6 Dy1 138.7(2) . 3_666 ?
C12 O8 Co1 128.6(2) . . ?
C24 O10 Co1 115.6(2) . . ?
C12 O5 Dy1 138.5(2) . . ?
C14 O3 Dy1 153.1(2) . . ?
C24 O7 Dy1 173.5(3) . . ?
C4 O2 Dy1 98.14(19) . 3_666 ?
C38 N1 Co1 114.4(3) . . ?
C44 N1 Co1 126.0(3) . . ?
C44 N1 C38 119.5(4) . . ?
C14 O9 Co1 115.0(2) . . ?
C27 N2 Co1 128.9(3) . . ?
C27 N2 C2 118.9(4) . . ?
C2 N2 Co1 112.1(3) . . ?
C20 C1 C4 122.5(3) . . ?
C20 C1 C28 118.2(3) . . ?
C28 C1 C4 119.1(3) . . ?
O1 C4 Dy1 64.67(17) . 3_666 ?
O1 C4 C1 119.8(3) . . ?
O2 C4 Dy1 56.40(17) . 3_666 ?
O2 C4 O1 120.9(3) . . ?
O2 C4 C1 119.2(3) . . ?
C1 C4 Dy1 171.8(2) . 3_666 ?
C10 C6 C8 117.3(3) . . ?
C10 C6 C22 117.6(3) . . ?
C22 C6 C8 125.1(3) . . ?
O4 C8 O6 126.1(3) . . ?
O4 C8 C6 118.1(3) . . ?
O6 C8 C6 115.8(3) . . ?
C6 C10 H10 119.4 . . ?
C34 C10 C6 121.2(4) . . ?
C34 C10 H10 119.4 . . ?
O8 C12 O5 126.2(3) . . ?
O8 C12 C32 115.7(3) . . ?
O5 C12 C32 118.1(3) . . ?
O3 C14 C16 117.7(3) . . ?
O9 C14 O3 122.7(3) . . ?
O9 C14 C16 119.5(3) . . ?
C18 C16 C14 116.3(3) . . ?
C18 C16 C19 118.1(4) . . ?
C19 C16 C14 125.6(4) . . ?
C16 C18 H18 119.3 . . ?
C36 C18 C16 121.5(4) . . ?
C36 C18 H18 119.3 . . ?
C1 C20 Cl05 119.2(3) . . ?
C1 C20 C3 121.6(4) . . ?
C3 C20 Cl05 119.2(3) . . ?
C6 C22 Cl04 123.5(3) . . ?
C7 C22 Cl04 115.9(3) . . ?
C7 C22 C6 120.5(4) . . ?
O10 C24 C30 119.8(3) . . ?
O7 C24 O10 122.9(3) . . ?
O7 C24 C30 117.3(3) . . ?
C32 C26 Cl03 118.7(3) . . ?
C15 C26 Cl03 119.5(3) . . ?
C15 C26 C32 121.8(4) . . ?
C1 C28 H28 120.1 . . ?
C1 C28 C47 119.8(4) . . ?
C47 C28 H28 120.1 . . ?
C40 C30 C24 125.4(4) . . ?
C42 C30 C24 116.7(3) . . ?
C42 C30 C40 117.9(4) . . ?
C26 C32 C12 123.4(3) . . ?
C26 C32 C29 117.6(4) . . ?
C29 C32 C12 119.0(4) . . ?
C10 C34 Cl09 119.2(4) . . ?
C13 C34 Cl09 120.1(3) . . ?
C13 C34 C10 120.8(4) . . ?
C18 C36 Cl08 119.7(4) . . ?
C45 C36 Cl08 120.0(4) . . ?
C45 C36 C18 120.3(5) . . ?
N1 C38 C2 117.4(3) . . ?
N1 C38 C37 122.0(4) . . ?
C37 C38 C2 120.6(4) . . ?
C30 C40 Cl07 123.1(3) . . ?
C30 C40 C46 120.1(4) . . ?
C46 C40 Cl07 116.8(4) . . ?
C30 C42 H42 119.4 . . ?
C35 C42 C30 121.2(4) . . ?
C35 C42 H42 119.4 . . ?
N1 C44 H44 119.1 . . ?
N1 C44 C17 121.7(5) . . ?
C17 C44 H44 119.1 . . ?
C40 C46 H46 119.4 . . ?
C31 C46 C40 121.1(4) . . ?
C31 C46 H46 119.4 . . ?
C28 C47 Cl0B 119.3(4) . . ?
C25 C47 Cl0B 119.6(4) . . ?
C25 C47 C28 121.0(4) . . ?
C20 C3 H3 120.4 . . ?
C25 C3 C20 119.2(4) . . ?
C25 C3 H3 120.4 . . ?
C47 C25 C3 120.1(4) . . ?
C47 C25 H25 119.9 . . ?
C3 C25 H25 119.9 . . ?
C34 C13 H13 120.5 . . ?
C7 C13 C34 119.0(4) . . ?
C7 C13 H13 120.5 . . ?
N2 C27 H27 118.6 . . ?
N2 C27 C21 122.8(6) . . ?
C21 C27 H27 118.6 . . ?
C22 C7 H7 119.6 . . ?
C13 C7 C22 120.8(4) . . ?
C13 C7 H7 119.6 . . ?
C32 C29 H29 119.7 . . ?
C5 C29 C32 120.5(4) . . ?
C5 C29 H29 119.7 . . ?
C26 C15 H15 120.3 . . ?
C23 C15 C26 119.5(4) . . ?
C23 C15 H15 120.3 . . ?
C46 C31 H31 120.4 . . ?
C35 C31 C46 119.2(4) . . ?
C35 C31 H31 120.4 . . ?
N2 C2 C38 117.6(4) . . ?
N2 C2 C33 122.6(5) . . ?
C33 C2 C38 119.8(4) . . ?
C2 C33 C41 118.6(6) . . ?
C9 C33 C2 116.3(5) . . ?
C9 C33 C41 125.2(6) . . ?
C44 C17 H17 120.6 . . ?
C39 C17 C44 118.8(5) . . ?
C39 C17 H17 120.6 . . ?
C42 C35 Cl06 119.7(3) . . ?
C31 C35 Cl06 119.9(4) . . ?
C31 C35 C42 120.4(4) . . ?
C33 C9 H9 119.7 . . ?
C21 C9 C33 120.5(5) . . ?
C21 C9 H9 119.7 . . ?
C38 C37 C43 117.3(5) . . ?
C39 C37 C38 117.2(5) . . ?
C39 C37 C43 125.5(5) . . ?
C16 C19 Cl0A 123.6(4) . . ?
C16 C19 C11 119.0(5) . . ?
C11 C19 Cl0A 117.4(4) . . ?
C17 C39 C37 120.9(4) . . ?
C17 C39 H39 119.6 . . ?
C37 C39 H39 119.6 . . ?
C29 C5 Cl0C 118.9(4) . . ?
C23 C5 Cl0C 120.1(4) . . ?
C23 C5 C29 121.0(5) . . ?
C33 C41 H41 119.4 . . ?
C43 C41 C33 121.3(6) . . ?
C43 C41 H41 119.4 . . ?
C27 C21 H21 120.5 . . ?
C9 C21 C27 118.9(6) . . ?
C9 C21 H21 120.5 . . ?
C37 C43 H43 118.8 . . ?
C41 C43 C37 122.4(5) . . ?
C41 C43 H43 118.8 . . ?
C19 C11 H11 119.3 . . ?
C45 C11 C19 121.4(5) . . ?
C45 C11 H11 119.3 . . ?
C36 C45 H45 120.1 . . ?
C11 C45 C36 119.7(5) . . ?
C11 C45 H45 120.1 . . ?
C15 C23 H23 120.2 . . ?
C5 C23 C15 119.7(4) . . ?
C5 C23 H23 120.2 . . ?
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
Dy1 Dy1 3.9686(3) 3_666 ?
Dy1 O1 2.590(2) 3_666 ?
Dy1 O1 2.347(2) . ?
Dy1 O4 2.325(2) . ?
Dy1 O6 2.331(2) 3_666 ?
Dy1 O5 2.291(2) . ?
Dy1 O3 2.316(2) . ?
Dy1 O7 2.292(2) . ?
Dy1 O2 2.411(2) 3_666 ?
Dy1 C4 2.865(3) 3_666 ?
Co1 O8 2.020(3) . ?
Co1 O10 2.018(3) . ?
Co1 N1 2.077(3) . ?
Co1 O9 2.016(3) . ?
Co1 N2 2.153(3) . ?
Cl03 C26 1.738(4) . ?
Cl04 C22 1.735(4) . ?
Cl05 C20 1.738(4) . ?
Cl06 C35 1.737(5) . ?
Cl07 C40 1.742(5) . ?
Cl08 C36 1.737(5) . ?
Cl09 C34 1.730(5) . ?
Cl0A C19 1.724(5) . ?
Cl0B C47 1.730(5) . ?
Cl0C C5 1.730(5) . ?
O1 C4 1.253(4) . ?
O4 C8 1.247(4) . ?
O6 C8 1.251(4) . ?
O8 C12 1.239(4) . ?
O10 C24 1.242(4) . ?
O5 C12 1.258(4) . ?
O3 C14 1.245(4) . ?
O7 C24 1.237(4) . ?
O2 C4 1.244(4) . ?
N1 C38 1.358(5) . ?
N1 C44 1.319(5) . ?
O9 C14 1.243(4) . ?
N2 C27 1.318(6) . ?
N2 C2 1.351(5) . ?
C1 C4 1.495(4) . ?
C1 C20 1.379(5) . ?
C1 C28 1.383(5) . ?
C6 C8 1.518(4) . ?
C6 C10 1.385(5) . ?
C6 C22 1.390(5) . ?
C10 H10 0.9300 . ?
C10 C34 1.376(5) . ?
C12 C32 1.494(5) . ?
C14 C16 1.509(5) . ?
C16 C18 1.394(5) . ?
C16 C19 1.401(5) . ?
C18 H18 0.9300 . ?
C18 C36 1.378(5) . ?
C20 C3 1.388(6) . ?
C22 C7 1.388(5) . ?
C24 C30 1.505(5) . ?
C26 C32 1.381(5) . ?
C26 C15 1.377(6) . ?
C28 H28 0.9300 . ?
C28 C47 1.387(6) . ?
C30 C40 1.387(5) . ?
C30 C42 1.386(5) . ?
C32 C29 1.388(6) . ?
C34 C13 1.372(7) . ?
C36 C45 1.371(7) . ?
C38 C2 1.421(6) . ?
C38 C37 1.407(5) . ?
C40 C46 1.387(6) . ?
C42 H42 0.9300 . ?
C42 C35 1.382(5) . ?
C44 H44 0.9300 . ?
C44 C17 1.415(6) . ?
C46 H46 0.9300 . ?
C46 C31 1.371(8) . ?
C47 C25 1.360(6) . ?
C3 H3 0.9300 . ?
C3 C25 1.366(6) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C13 C7 1.369(7) . ?
C27 H27 0.9300 . ?
C27 C21 1.393(8) . ?
C7 H7 0.9300 . ?
C29 H29 0.9300 . ?
C29 C5 1.377(6) . ?
C15 H15 0.9300 . ?
C15 C23 1.378(7) . ?
C31 H31 0.9300 . ?
C31 C35 1.363(7) . ?
C2 C33 1.410(6) . ?
C33 C9 1.407(9) . ?
C33 C41 1.420(8) . ?
C17 H17 0.9300 . ?
C17 C39 1.358(8) . ?
C9 H9 0.9300 . ?
C9 C21 1.358(9) . ?
C37 C39 1.391(8) . ?
C37 C43 1.433(8) . ?
C19 C11 1.410(7) . ?
C39 H39 0.9300 . ?
C5 C23 1.360(7) . ?
C41 H41 0.9300 . ?
C41 C43 1.334(9) . ?
C21 H21 0.9300 . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C11 C45 1.360(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
Dy1 O1 C4 Dy1 159.2(8) . . . 3_666 ?
Dy1 O1 C4 O2 154.6(6) . . . . ?
Dy1 O1 C4 O2 -4.7(3) 3_666 . . . ?
Dy1 O1 C4 C1 172.3(3) 3_666 . . . ?
Dy1 O1 C4 C1 -28.5(9) . . . . ?
Dy1 O4 C8 O6 17.2(6) . . . . ?
Dy1 O4 C8 C6 -163.9(2) . . . . ?
Dy1 O6 C8 O4 -14.4(7) 3_666 . . . ?
Dy1 O6 C8 C6 166.7(3) 3_666 . . . ?
Dy1 O5 C12 O8 -58.7(6) . . . . ?
Dy1 O5 C12 C32 119.9(4) . . . . ?
Dy1 O3 C14 O9 81.7(6) . . . . ?
Dy1 O3 C14 C16 -101.4(5) . . . . ?
Dy1 O2 C4 O1 5.1(4) 3_666 . . . ?
Dy1 O2 C4 C1 -171.9(3) 3_666 . . . ?
Co1 O8 C12 O5 4.0(6) . . . . ?
Co1 O8 C12 C32 -174.6(2) . . . . ?
Co1 O10 C24 O7 -5.6(5) . . . . ?
Co1 O10 C24 C30 175.9(2) . . . . ?
Co1 N1 C38 C2 -2.9(4) . . . . ?
Co1 N1 C38 C37 178.2(3) . . . . ?
Co1 N1 C44 C17 -176.7(3) . . . . ?
Co1 O9 C14 O3 -1.3(4) . . . . ?
Co1 O9 C14 C16 -178.2(2) . . . . ?
Co1 N2 C27 C21 -174.8(4) . . . . ?
Co1 N2 C2 C38 -3.0(4) . . . . ?
Co1 N2 C2 C33 176.9(3) . . . . ?
Cl03 C26 C32 C12 -3.0(5) . . . . ?
Cl03 C26 C32 C29 179.8(4) . . . . ?
Cl03 C26 C15 C23 179.3(4) . . . . ?
Cl04 C22 C7 C13 176.1(4) . . . . ?
Cl05 C20 C3 C25 -178.2(4) . . . . ?
Cl07 C40 C46 C31 -178.9(5) . . . . ?
Cl08 C36 C45 C11 179.7(4) . . . . ?
Cl09 C34 C13 C7 -177.0(4) . . . . ?
Cl0A C19 C11 C45 179.0(4) . . . . ?
Cl0B C47 C25 C3 179.3(4) . . . . ?
Cl0C C5 C23 C15 178.4(5) . . . . ?
O8 C12 C32 C26 -87.4(5) . . . . ?
O8 C12 C32 C29 89.7(5) . . . . ?
O10 C24 C30 C40 -15.1(6) . . . . ?
O10 C24 C30 C42 165.6(3) . . . . ?
O5 C12 C32 C26 93.8(5) . . . . ?
O5 C12 C32 C29 -89.0(5) . . . . ?
O3 C14 C16 C18 -4.8(5) . . . . ?
O3 C14 C16 C19 177.7(3) . . . . ?
O7 C24 C30 C40 166.3(4) . . . . ?
O7 C24 C30 C42 -13.0(5) . . . . ?
N1 C38 C2 N2 4.1(5) . . . . ?
N1 C38 C2 C33 -175.8(3) . . . . ?
N1 C38 C37 C39 -1.7(6) . . . . ?
N1 C38 C37 C43 177.1(4) . . . . ?
N1 C44 C17 C39 -0.3(7) . . . . ?
O9 C14 C16 C18 172.3(3) . . . . ?
O9 C14 C16 C19 -5.3(5) . . . . ?
N2 C27 C21 C9 -0.5(9) . . . . ?
N2 C2 C33 C9 -2.0(6) . . . . ?
N2 C2 C33 C41 178.4(4) . . . . ?
C1 C20 C3 C25 0.0(7) . . . . ?
C1 C28 C47 Cl0B 178.8(3) . . . . ?
C1 C28 C47 C25 -1.2(7) . . . . ?
C4 C1 C20 Cl05 -8.6(5) . . . . ?
C4 C1 C20 C3 173.3(4) . . . . ?
C4 C1 C28 C47 -172.8(4) . . . . ?
C6 C10 C34 Cl09 178.5(3) . . . . ?
C6 C10 C34 C13 -1.3(6) . . . . ?
C6 C22 C7 C13 -1.2(7) . . . . ?
C8 C6 C10 C34 179.0(3) . . . . ?
C8 C6 C22 Cl04 5.1(5) . . . . ?
C8 C6 C22 C7 -177.8(4) . . . . ?
C10 C6 C8 O4 -158.3(3) . . . . ?
C10 C6 C8 O6 20.8(5) . . . . ?
C10 C6 C22 Cl04 -174.5(3) . . . . ?
C10 C6 C22 C7 2.6(6) . . . . ?
C10 C34 C13 C7 2.8(7) . . . . ?
C12 C32 C29 C5 -176.0(5) . . . . ?
C14 C16 C18 C36 -175.5(3) . . . . ?
C14 C16 C19 Cl0A -3.0(6) . . . . ?
C14 C16 C19 C11 175.6(4) . . . . ?
C16 C18 C36 Cl08 178.7(3) . . . . ?
C16 C18 C36 C45 -0.9(6) . . . . ?
C16 C19 C11 C45 0.3(7) . . . . ?
C18 C16 C19 Cl0A 179.5(3) . . . . ?
C18 C16 C19 C11 -1.9(6) . . . . ?
C18 C36 C45 C11 -0.8(7) . . . . ?
C20 C1 C4 O1 121.8(4) . . . . ?
C20 C1 C4 O2 -61.2(5) . . . . ?
C20 C1 C28 C47 2.4(6) . . . . ?
C20 C3 C25 C47 1.3(7) . . . . ?
C22 C6 C8 O4 22.1(5) . . . . ?
C22 C6 C8 O6 -158.8(4) . . . . ?
C22 C6 C10 C34 -1.4(5) . . . . ?
C24 C30 C40 Cl07 -1.5(6) . . . . ?
C24 C30 C40 C46 178.7(4) . . . . ?
C24 C30 C42 C35 -179.4(3) . . . . ?
C26 C32 C29 C5 1.3(8) . . . . ?
C26 C15 C23 C5 0.4(9) . . . . ?
C28 C1 C4 O1 -63.1(5) . . . . ?
C28 C1 C4 O2 113.9(4) . . . . ?
C28 C1 C20 Cl05 176.3(3) . . . . ?
C28 C1 C20 C3 -1.8(6) . . . . ?
C28 C47 C25 C3 -0.7(8) . . . . ?
C30 C40 C46 C31 1.0(9) . . . . ?
C30 C42 C35 Cl06 -179.8(3) . . . . ?
C30 C42 C35 C31 0.6(6) . . . . ?
C32 C26 C15 C23 0.4(7) . . . . ?
C32 C29 C5 Cl0C -179.3(4) . . . . ?
C32 C29 C5 C23 -0.5(9) . . . . ?
C34 C13 C7 C22 -1.6(7) . . . . ?
C38 N1 C44 C17 -0.4(6) . . . . ?
C38 C2 C33 C9 178.0(4) . . . . ?
C38 C2 C33 C41 -1.7(6) . . . . ?
C38 C37 C39 C17 1.0(7) . . . . ?
C38 C37 C43 C41 -1.0(7) . . . . ?
C40 C30 C42 C35 1.3(5) . . . . ?
C40 C46 C31 C35 0.9(9) . . . . ?
C42 C30 C40 Cl07 177.8(3) . . . . ?
C42 C30 C40 C46 -2.1(6) . . . . ?
C44 N1 C38 C2 -179.7(3) . . . . ?
C44 N1 C38 C37 1.4(5) . . . . ?
C44 C17 C39 C37 0.0(7) . . . . ?
C46 C31 C35 Cl06 178.7(5) . . . . ?
C46 C31 C35 C42 -1.7(8) . . . . ?
C27 N2 C2 C38 -178.8(4) . . . . ?
C27 N2 C2 C33 1.2(6) . . . . ?
C29 C5 C23 C15 -0.3(10) . . . . ?
C15 C26 C32 C12 175.9(4) . . . . ?
C15 C26 C32 C29 -1.3(7) . . . . ?
C2 N2 C27 C21 0.1(7) . . . . ?
C2 C38 C37 C39 179.4(4) . . . . ?
C2 C38 C37 C43 -1.7(6) . . . . ?
C2 C33 C9 C21 1.5(8) . . . . ?
C2 C33 C41 C43 -1.0(8) . . . . ?
C33 C9 C21 C27 -0.4(9) . . . . ?
C33 C41 C43 C37 2.4(9) . . . . ?
C9 C33 C41 C43 179.4(6) . . . . ?
C37 C38 C2 N2 -177.0(3) . . . . ?
C37 C38 C2 C33 3.1(6) . . . . ?
C19 C16 C18 C36 2.2(6) . . . . ?
C19 C11 C45 C36 1.1(8) . . . . ?
C39 C37 C43 C41 177.7(5) . . . . ?
C41 C33 C9 C21 -178.8(6) . . . . ?
C43 C37 C39 C17 -177.7(5) . . . . ?
