#------------------------------------------------------------------------------
#$Date: 2025-01-06 13:48:52 +0200 (Mon, 06 Jan 2025) $
#$Revision: 297106 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/96/7249615.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_7249615
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 Gd2 N4 O20'
_chemical_formula_sum            'C94 H46 Cl20 Co2 Gd2 N4 O20'
_chemical_formula_weight         2692.71
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2022-02-09
_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                 107.2380(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.7208(9)
_cell_length_b                   27.4634(18)
_cell_length_c                   14.2459(9)
_cell_measurement_reflns_used    9915
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.07
_cell_measurement_theta_min      2.15
_cell_volume                     5127.0(6)
_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 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_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  0.0288
_diffrn_reflns_av_unetI/netI     0.0326
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36521
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.232
_diffrn_reflns_theta_min         1.483
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_description       block
_exptl_crystal_F_000             2640
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     640
_refine_ls_number_reflns         12566
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0380
_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)+(0.0222P)²+7.0323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10316
_reflns_number_total             12566
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ce00886c2.cif
_cod_data_source_block           1_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7249611--7249621.cif.'
_cod_database_code               7249615
_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:
 C12(H12), C14(H14), C30(H30), C38(H38), C44(H44), C46(H46), C47(H47),
 C25(H25), C13(H13), C27(H27), C7(H7), C15(H15), C31(H31), C33(H33), C9(H9),
 C37(H37), C39(H39), C5(H5), C41(H41), 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
Gd1 Gd 0.42055(2) 0.43797(2) 0.47734(2) 0.02533(4) Uani 1 1 d . . . . .
Co1 Co 0.25854(4) 0.31532(2) 0.38626(4) 0.04151(12) Uani 1 1 d . . . . .
Cl03 Cl 0.19402(9) 0.41021(5) 0.06437(9) 0.0676(3) Uani 1 1 d . . . . .
Cl04 Cl 0.10952(9) 0.50611(5) 0.42337(11) 0.0826(4) Uani 1 1 d . . . . .
Cl05 Cl 0.54041(10) 0.51577(6) 0.16019(9) 0.0813(4) Uani 1 1 d . . . . .
Cl06 Cl 0.83130(9) 0.34728(6) 0.70645(10) 0.0843(4) Uani 1 1 d . . . . .
Cl07 Cl 0.51941(12) 0.19929(5) 0.45154(12) 0.0959(5) Uani 1 1 d . . . . .
Cl08 Cl 0.19810(12) 0.51493(6) 0.76005(11) 0.0990(5) Uani 1 1 d . . . . .
Cl09 Cl 0.19695(13) 0.70682(5) 0.63090(12) 0.0956(5) Uani 1 1 d . . . . .
Cl0A Cl 0.12967(12) 0.29464(6) 0.65671(14) 0.1008(5) Uani 1 1 d . . . . .
Cl0B Cl 0.07871(11) 0.54646(9) 0.10135(14) 0.1324(8) Uani 1 1 d . . . . .
Cl00 Cl 0.65006(14) 0.36178(11) 0.12579(16) 0.1647(11) Uani 1 1 d . . . . .
O1 O 0.32823(18) 0.50191(9) 0.5204(2) 0.0457(6) Uani 1 1 d . . . . .
O4 O 0.44571(18) 0.50964(8) 0.39403(16) 0.0390(5) Uani 1 1 d . . . . .
O6 O 0.41563(18) 0.57155(9) 0.5421(2) 0.0492(7) Uani 1 1 d . . . . .
O8 O 0.3929(2) 0.28255(10) 0.4532(2) 0.0535(7) Uani 1 1 d . . . . .
O10 O 0.5120(2) 0.57310(9) 0.34479(18) 0.0535(7) Uani 1 1 d . . . . .
O5 O 0.3088(2) 0.33858(10) 0.27388(19) 0.0526(7) Uani 1 1 d . . . . .
O3 O 0.4564(2) 0.35521(9) 0.4895(2) 0.0582(8) Uani 1 1 d . . . . .
O7 O 0.3455(2) 0.41612(10) 0.31463(18) 0.0485(6) Uani 1 1 d . . . . .
O2 O 0.27525(19) 0.40215(9) 0.50253(19) 0.0458(6) Uani 1 1 d . . . . .
N1 N 0.1786(2) 0.25046(11) 0.3492(2) 0.0460(7) Uani 1 1 d . . . . .
O9 O 0.2128(2) 0.32924(10) 0.5061(2) 0.0552(7) Uani 1 1 d . . . . .
N2 N 0.1126(2) 0.34078(13) 0.2955(3) 0.0525(8) Uani 1 1 d . . . . .
C1 C 0.3361(3) 0.54705(12) 0.5308(3) 0.0364(7) Uani 1 1 d . . . . .
C4 C 0.4510(3) 0.53840(12) 0.3275(2) 0.0334(7) Uani 1 1 d . . . . .
C6 C 0.1994(2) 0.38603(14) 0.6282(3) 0.0411(8) Uani 1 1 d . . . . .
C8 C 0.2412(2) 0.57567(12) 0.5303(2) 0.0353(7) Uani 1 1 d . . . . .
C10 C 0.3785(3) 0.53302(12) 0.2257(2) 0.0353(7) Uani 1 1 d . . . . .
C12 C 0.2139(3) 0.43465(16) 0.6556(3) 0.0464(9) Uani 1 1 d . . . . .
H12 H 0.246945 0.454989 0.622624 0.056 Uiso 1 1 calc R U . . .
C14 C 0.2561(3) 0.62130(13) 0.5737(3) 0.0433(8) Uani 1 1 d . . . . .
H14 H 0.322105 0.633098 0.599993 0.052 Uiso 1 1 calc R U . . .
C16 C 0.3418(3) 0.37931(14) 0.2611(2) 0.0394(8) Uani 1 1 d . . . . .
C18 C 0.3823(3) 0.38365(14) 0.1746(3) 0.0421(8) Uani 1 1 d . . . . .
C20 C 0.1415(3) 0.55997(15) 0.4897(3) 0.0491(9) Uani 1 1 d . . . . .
C22 C 0.4118(3) 0.52599(14) 0.1443(3) 0.0471(9) Uani 1 1 d . . . . .
C24 C 0.2323(2) 0.37096(13) 0.5404(2) 0.0344(7) Uani 1 1 d . . . . .
C26 C 0.6009(3) 0.24247(15) 0.5233(3) 0.0576(11) Uani 1 1 d . . . . .
C28 C 0.4658(3) 0.31050(12) 0.4878(3) 0.0373(7) Uani 1 1 d . . . . .
C30 C 0.2753(3) 0.53823(15) 0.2124(3) 0.0496(9) Uani 1 1 d . . . . .
H30 H 0.250938 0.541475 0.266471 0.059 Uiso 1 1 calc R U . . .
C32 C 0.0808(3) 0.25567(16) 0.2914(3) 0.0493(10) Uani 1 1 d . . . . .
C34 C 0.3216(3) 0.39665(14) 0.0816(3) 0.0464(9) Uani 1 1 d . . . . .
C36 C 0.5707(3) 0.28986(12) 0.5337(3) 0.0369(8) Uani 1 1 d . . . . .
C38 C 0.2128(4) 0.20656(15) 0.3800(3) 0.0595(11) Uani 1 1 d . . . . .
H38 H 0.279818 0.203090 0.419673 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0471(3) 0.30367(17) 0.2602(3) 0.0528(10) Uani 1 1 d . . . . .
C42 C 0.1745(3) 0.64953(15) 0.5784(3) 0.0551(11) Uani 1 1 d . . . . .
C44 C 0.6999(4) 0.22752(19) 0.5708(4) 0.0861(17) Uani 1 1 d . . . . .
H44 H 0.718757 0.195471 0.564285 0.103 Uiso 1 1 calc R U . . .
C46 C 0.4836(3) 0.3731(2) 0.1866(3) 0.0712(14) Uani 1 1 d . . . . .
H46 H 0.526115 0.364857 0.248503 0.085 Uiso 1 1 calc R U . . .
C47 C 0.0836(4) 0.38569(19) 0.2662(4) 0.0737(14) Uani 1 1 d . . . . .
H47 H 0.128493 0.411231 0.290409 0.088 Uiso 1 1 calc R U . . .
C3 C 0.1805(3) 0.45367(19) 0.7305(3) 0.0646(13) Uani 1 1 d . . . . .
C25 C 0.2423(4) 0.53282(17) 0.0381(3) 0.0659(13) Uani 1 1 d . . . . .
H25 H 0.196524 0.533496 -0.024829 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6442(3) 0.32162(14) 0.5904(3) 0.0443(9) Uani 1 1 d . . . . .
H13 H 0.626470 0.353821 0.597373 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7703(4) 0.2593(2) 0.6274(4) 0.0799(16) Uani 1 1 d . . . . .
H27 H 0.836351 0.248923 0.659218 0.096 Uiso 1 1 calc R U . . .
C7 C 0.3435(4) 0.52604(17) 0.0505(3) 0.0613(12) Uani 1 1 d . . . . .
H7 H 0.366894 0.521465 -0.003879 0.074 Uiso 1 1 calc R U . . .
C29 C -0.0516(3) 0.3112(2) 0.1947(3) 0.0730(15) Uani 1 1 d . . . . .
C15 C 0.0599(3) 0.5884(2) 0.4964(4) 0.0690(13) Uani 1 1 d . . . . .
H15 H -0.006433 0.576992 0.469884 0.083 Uiso 1 1 calc R U . . .
C31 C 0.1507(5) 0.16474(17) 0.3545(4) 0.0762(15) Uani 1 1 d . . . . .
H31 H 0.176040 0.134176 0.377446 0.091 Uiso 1 1 calc R U . . .
C2 C 0.0145(4) 0.2159(2) 0.2613(3) 0.0673(14) Uani 1 1 d . . . . .
C33 C 0.0761(4) 0.6328(2) 0.5415(4) 0.0714(14) Uani 1 1 d . . . . .
H33 H 0.021513 0.651346 0.547279 0.086 Uiso 1 1 calc R U . . .
C17 C 0.7423(3) 0.30629(17) 0.6363(3) 0.0548(10) Uani 1 1 d . . . . .
C35 C 0.1521(3) 0.35591(18) 0.6809(3) 0.0600(12) Uani 1 1 d . . . . .
C9 C 0.3607(4) 0.39783(19) 0.0027(3) 0.0683(13) Uani 1 1 d . . . . .
H9 H 0.318759 0.406216 -0.059383 0.082 Uiso 1 1 calc R U . . .
C37 C -0.0779(4) 0.3595(3) 0.1650(4) 0.099(2) Uani 1 1 d . . . . .
H37 H -0.141351 0.366293 0.120703 0.119 Uiso 1 1 calc R U . . .
C19 C 0.2079(3) 0.53861(18) 0.1180(3) 0.0627(12) Uani 1 1 d . . . . .
C39 C 0.0532(5) 0.1700(2) 0.2957(4) 0.0834(18) Uani 1 1 d . . . . .
H39 H 0.011599 0.142739 0.278207 0.100 Uiso 1 1 calc R U . . .
C5 C -0.1160(4) 0.2697(3) 0.1641(4) 0.099(2) Uani 1 1 d . . . . .
H5 H -0.180886 0.273863 0.120431 0.119 Uiso 1 1 calc R U . . .
C41 C -0.0855(4) 0.2254(3) 0.1965(4) 0.092(2) Uani 1 1 d . . . . .
H41 H -0.130680 0.199509 0.176531 0.111 Uiso 1 1 calc R U . . .
C21 C 0.5224(4) 0.3748(2) 0.1075(4) 0.0797(15) Uani 1 1 d . . . . .
C43 C -0.0116(5) 0.3961(3) 0.2006(5) 0.100(2) Uani 1 1 d . . . . .
H43 H -0.029398 0.428086 0.181454 0.120 Uiso 1 1 calc R U . . .
C11 C 0.1190(4) 0.3760(3) 0.7575(4) 0.0860(19) Uani 1 1 d . . . . .
H11 H 0.087536 0.356125 0.792731 0.103 Uiso 1 1 calc R U . . .
C45 C 0.4612(4) 0.3866(2) 0.0160(4) 0.0802(16) Uani 1 1 d . . . . .
H45 H 0.487594 0.387097 -0.037055 0.096 Uiso 1 1 calc R U . . .
C23 C 0.1325(4) 0.4243(3) 0.7807(4) 0.0861(19) Uani 1 1 d . . . . .
H23 H 0.109157 0.437193 0.830415 0.103 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'
Gd Gd -0.1653 3.9035 '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 Gd1 O4 74.09(8) . 3_666 ?
O1 Gd1 O4 71.40(9) . . ?
O1 Gd1 O6 135.99(8) . 3_666 ?
O1 Gd1 O10 83.69(10) . 3_666 ?
O4 Gd1 O4 73.62(8) . 3_666 ?
O4 Gd1 O10 123.66(8) . 3_666 ?
O6 Gd1 O4 75.44(9) 3_666 . ?
O6 Gd1 O4 69.34(9) 3_666 3_666 ?
O6 Gd1 O10 91.51(10) 3_666 3_666 ?
O10 Gd1 O4 50.88(7) 3_666 3_666 ?
O3 Gd1 O1 146.16(10) . . ?
O3 Gd1 O4 142.15(10) . . ?
O3 Gd1 O4 113.47(8) . 3_666 ?
O3 Gd1 O6 73.27(9) . 3_666 ?
O3 Gd1 O10 78.12(10) . 3_666 ?
O3 Gd1 O2 75.43(9) . . ?
O7 Gd1 O1 109.89(10) . . ?
O7 Gd1 O4 78.60(9) . . ?
O7 Gd1 O4 148.94(8) . 3_666 ?
O7 Gd1 O6 90.60(10) . 3_666 ?
O7 Gd1 O10 157.38(9) . 3_666 ?
O7 Gd1 O3 80.95(10) . . ?
O7 Gd1 O2 84.17(9) . . ?
O2 Gd1 O1 74.04(8) . . ?
O2 Gd1 O4 132.87(9) . . ?
O2 Gd1 O4 125.25(8) . 3_666 ?
O2 Gd1 O6 148.70(9) . 3_666 ?
O2 Gd1 O10 82.37(9) . 3_666 ?
O8 Co1 O5 92.11(12) . . ?
O8 Co1 N1 94.45(12) . . ?
O8 Co1 O9 98.86(12) . . ?
O8 Co1 N2 170.05(13) . . ?
O5 Co1 N1 110.34(11) . . ?
O5 Co1 N2 84.07(12) . . ?
N1 Co1 N2 78.38(14) . . ?
O9 Co1 O5 150.62(11) . . ?
O9 Co1 N1 95.96(11) . . ?
O9 Co1 N2 88.83(13) . . ?
C1 O1 Gd1 137.6(2) . . ?
Gd1 O4 Gd1 106.39(8) . 3_666 ?
C4 O4 Gd1 89.84(19) . 3_666 ?
C4 O4 Gd1 161.8(2) . . ?
C1 O6 Gd1 138.6(2) . 3_666 ?
C28 O8 Co1 115.3(2) . . ?
C4 O10 Gd1 97.80(19) . 3_666 ?
C16 O5 Co1 128.7(2) . . ?
C28 O3 Gd1 173.1(3) . . ?
C16 O7 Gd1 137.7(2) . . ?
C24 O2 Gd1 152.3(2) . . ?
C32 N1 Co1 114.6(3) . . ?
C38 N1 Co1 126.1(3) . . ?
C38 N1 C32 119.2(4) . . ?
C24 O9 Co1 114.9(2) . . ?
C40 N2 Co1 112.1(3) . . ?
C47 N2 Co1 129.1(3) . . ?
C47 N2 C40 118.6(4) . . ?
O1 C1 O6 126.1(3) . . ?
O1 C1 C8 118.0(3) . . ?
O6 C1 C8 115.8(3) . . ?
O4 C4 Gd1 64.48(17) . 3_666 ?
O4 C4 C10 119.8(3) . . ?
O10 C4 Gd1 56.97(16) . 3_666 ?
O10 C4 O4 121.3(3) . . ?
O10 C4 C10 118.7(3) . . ?
C10 C4 Gd1 172.2(2) . 3_666 ?
C12 C6 C24 116.4(3) . . ?
C12 C6 C35 117.9(4) . . ?
C35 C6 C24 125.7(4) . . ?
C14 C8 C1 117.0(3) . . ?
C14 C8 C20 117.7(3) . . ?
C20 C8 C1 125.4(3) . . ?
C22 C10 C4 122.3(3) . . ?
C30 C10 C4 118.8(3) . . ?
C30 C10 C22 118.8(3) . . ?
C6 C12 H12 119.1 . . ?
C3 C12 C6 121.9(4) . . ?
C3 C12 H12 119.1 . . ?
C8 C14 H14 119.5 . . ?
C42 C14 C8 121.0(4) . . ?
C42 C14 H14 119.5 . . ?
O5 C16 O7 125.9(3) . . ?
O5 C16 C18 115.6(3) . . ?
O7 C16 C18 118.4(3) . . ?
C34 C18 C16 122.8(3) . . ?
C46 C18 C16 119.1(3) . . ?
C46 C18 C34 118.1(4) . . ?
C8 C20 Cl04 123.4(3) . . ?
C8 C20 C15 120.8(4) . . ?
C15 C20 Cl04 115.8(3) . . ?
C10 C22 Cl05 119.4(3) . . ?
C10 C22 C7 120.8(4) . . ?
C7 C22 Cl05 119.8(3) . . ?
O2 C24 C6 117.7(3) . . ?
O9 C24 O2 122.5(3) . . ?
O9 C24 C6 119.8(3) . . ?
C36 C26 Cl07 122.8(3) . . ?
C36 C26 C44 120.4(4) . . ?
C44 C26 Cl07 116.8(4) . . ?
O8 C28 C36 119.6(3) . . ?
O3 C28 O8 123.1(3) . . ?
O3 C28 C36 117.3(3) . . ?
C10 C30 H30 120.2 . . ?
C10 C30 C19 119.7(4) . . ?
C19 C30 H30 120.2 . . ?
N1 C32 C40 117.3(3) . . ?
N1 C32 C2 122.5(4) . . ?
C2 C32 C40 120.3(4) . . ?
C18 C34 Cl03 119.1(3) . . ?
C9 C34 Cl03 119.9(3) . . ?
C9 C34 C18 121.0(4) . . ?
C26 C36 C28 125.8(3) . . ?
C26 C36 C13 117.4(3) . . ?
C13 C36 C28 116.7(3) . . ?
N1 C38 H38 119.1 . . ?
N1 C38 C31 121.9(5) . . ?
C31 C38 H38 119.1 . . ?
N2 C40 C32 117.6(4) . . ?
N2 C40 C29 122.5(5) . . ?
C29 C40 C32 120.0(4) . . ?
C14 C42 Cl09 119.3(4) . . ?
C33 C42 Cl09 119.9(3) . . ?
C33 C42 C14 120.8(4) . . ?
C26 C44 H44 119.5 . . ?
C27 C44 C26 121.0(4) . . ?
C27 C44 H44 119.5 . . ?
C18 C46 H46 119.7 . . ?
C18 C46 C21 120.6(4) . . ?
C21 C46 H46 119.7 . . ?
N2 C47 H47 118.7 . . ?
N2 C47 C43 122.6(6) . . ?
C43 C47 H47 118.7 . . ?
C12 C3 Cl08 120.0(4) . . ?
C23 C3 Cl08 120.0(4) . . ?
C23 C3 C12 120.0(5) . . ?
C7 C25 H25 120.0 . . ?
C7 C25 C19 120.0(4) . . ?
C19 C25 H25 120.0 . . ?
C36 C13 H13 119.3 . . ?
C17 C13 C36 121.4(4) . . ?
C17 C13 H13 119.3 . . ?
C44 C27 H27 120.4 . . ?
C17 C27 C44 119.2(4) . . ?
C17 C27 H27 120.4 . . ?
C22 C7 H7 120.1 . . ?
C25 C7 C22 119.8(4) . . ?
C25 C7 H7 120.1 . . ?
C40 C29 C5 118.1(6) . . ?
C37 C29 C40 116.5(5) . . ?
C37 C29 C5 125.5(6) . . ?
C20 C15 H15 119.6 . . ?
C33 C15 C20 120.7(4) . . ?
C33 C15 H15 119.6 . . ?
C38 C31 H31 120.6 . . ?
C39 C31 C38 118.7(5) . . ?
C39 C31 H31 120.6 . . ?
C32 C2 C41 117.7(5) . . ?
C39 C2 C32 116.7(5) . . ?
C39 C2 C41 125.6(5) . . ?
C42 C33 H33 120.5 . . ?
C15 C33 C42 118.9(4) . . ?
C15 C33 H33 120.5 . . ?
C13 C17 Cl06 119.7(4) . . ?
C27 C17 Cl06 119.8(4) . . ?
C27 C17 C13 120.5(4) . . ?
C6 C35 Cl0A 123.5(4) . . ?
C6 C35 C11 119.3(5) . . ?
C11 C35 Cl0A 117.2(4) . . ?
C34 C9 H9 120.0 . . ?
C45 C9 C34 119.9(4) . . ?
C45 C9 H9 120.0 . . ?
C29 C37 H37 119.8 . . ?
C43 C37 C29 120.4(5) . . ?
C43 C37 H37 119.8 . . ?
C30 C19 Cl0B 119.6(4) . . ?
C25 C19 Cl0B 119.6(3) . . ?
C25 C19 C30 120.8(4) . . ?
C31 C39 C2 121.0(4) . . ?
C31 C39 H39 119.5 . . ?
C2 C39 H39 119.5 . . ?
C29 C5 H5 119.2 . . ?
C41 C5 C29 121.6(5) . . ?
C41 C5 H5 119.2 . . ?
C2 C41 H41 118.8 . . ?
C5 C41 C2 122.4(5) . . ?
C5 C41 H41 118.8 . . ?
C46 C21 Cl00 119.2(4) . . ?
C45 C21 Cl00 120.2(4) . . ?
C45 C21 C46 120.6(5) . . ?
C47 C43 H43 120.2 . . ?
C37 C43 C47 119.5(6) . . ?
C37 C43 H43 120.2 . . ?
C35 C11 H11 119.5 . . ?
C23 C11 C35 121.0(5) . . ?
C23 C11 H11 119.5 . . ?
C9 C45 H45 120.2 . . ?
C21 C45 C9 119.7(4) . . ?
C21 C45 H45 120.2 . . ?
C3 C23 H23 120.1 . . ?
C11 C23 C3 119.9(5) . . ?
C11 C23 H23 120.1 . . ?
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
Gd1 O1 2.351(2) . ?
Gd1 O4 2.608(2) 3_666 ?
Gd1 O4 2.376(2) . ?
Gd1 O6 2.359(2) 3_666 ?
Gd1 O10 2.445(2) 3_666 ?
Gd1 O3 2.321(2) . ?
Gd1 O7 2.319(2) . ?
Gd1 O2 2.344(2) . ?
Co1 O8 2.019(3) . ?
Co1 O5 2.025(3) . ?
Co1 N1 2.077(3) . ?
Co1 O9 2.023(3) . ?
Co1 N2 2.153(3) . ?
Cl03 C34 1.735(4) . ?
Cl04 C20 1.740(4) . ?
Cl05 C22 1.734(4) . ?
Cl06 C17 1.741(5) . ?
Cl07 C26 1.739(5) . ?
Cl08 C3 1.734(5) . ?
Cl09 C42 1.730(5) . ?
Cl0A C35 1.727(5) . ?
Cl0B C19 1.732(5) . ?
Cl00 C21 1.730(5) . ?
O1 C1 1.249(4) . ?
O4 C4 1.252(4) . ?
O6 C1 1.252(4) . ?
O8 C28 1.241(4) . ?
O10 C4 1.243(4) . ?
O5 C16 1.240(4) . ?
O3 C28 1.236(4) . ?
O7 C16 1.258(4) . ?
O2 C24 1.249(4) . ?
N1 C32 1.358(5) . ?
N1 C38 1.321(5) . ?
O9 C24 1.243(4) . ?
N2 C40 1.354(5) . ?
N2 C47 1.325(6) . ?
C1 C8 1.519(4) . ?
C4 C10 1.503(4) . ?
C6 C12 1.389(5) . ?
C6 C24 1.508(5) . ?
C6 C35 1.400(5) . ?
C8 C14 1.385(5) . ?
C8 C20 1.386(5) . ?
C10 C22 1.381(5) . ?
C10 C30 1.379(5) . ?
C12 H12 0.9300 . ?
C12 C3 1.383(5) . ?
C14 H14 0.9300 . ?
C14 C42 1.380(5) . ?
C16 C18 1.500(5) . ?
C18 C34 1.386(5) . ?
C18 C46 1.379(6) . ?
C20 C15 1.391(6) . ?
C22 C7 1.386(5) . ?
C26 C36 1.387(5) . ?
C26 C44 1.388(6) . ?
C28 C36 1.504(5) . ?
C30 H30 0.9300 . ?
C30 C19 1.389(5) . ?
C32 C40 1.424(6) . ?
C32 C2 1.406(5) . ?
C34 C9 1.381(6) . ?
C36 C13 1.396(5) . ?
C38 H38 0.9300 . ?
C38 C31 1.412(6) . ?
C40 C29 1.413(6) . ?
C42 C33 1.374(7) . ?
C44 H44 0.9300 . ?
C44 C27 1.373(7) . ?
C46 H46 0.9300 . ?
C46 C21 1.384(6) . ?
C47 H47 0.9300 . ?
C47 C43 1.392(7) . ?
C3 C23 1.369(8) . ?
C25 H25 0.9300 . ?
C25 C7 1.360(6) . ?
C25 C19 1.364(6) . ?
C13 H13 0.9300 . ?
C13 C17 1.377(5) . ?
C27 H27 0.9300 . ?
C27 C17 1.363(7) . ?
C7 H7 0.9300 . ?
C29 C37 1.408(8) . ?
C29 C5 1.429(9) . ?
C15 H15 0.9300 . ?
C15 C33 1.365(7) . ?
C31 H31 0.9300 . ?
C31 C39 1.360(8) . ?
C2 C39 1.397(8) . ?
C2 C41 1.433(8) . ?
C33 H33 0.9300 . ?
C35 C11 1.413(7) . ?
C9 H9 0.9300 . ?
C9 C45 1.371(7) . ?
C37 H37 0.9300 . ?
C37 C43 1.350(9) . ?
C39 H39 0.9300 . ?
C5 H5 0.9300 . ?
C5 C41 1.324(9) . ?
C41 H41 0.9300 . ?
C21 C45 1.363(7) . ?
C43 H43 0.9300 . ?
C11 H11 0.9300 . ?
C11 C23 1.365(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
Gd1 O1 C1 O6 -18.4(6) . . . . ?
Gd1 O1 C1 C8 161.9(2) . . . . ?
Gd1 O4 C4 Gd1 -153.7(7) . . . 3_666 ?
Gd1 O4 C4 O10 3.7(4) 3_666 . . . ?
Gd1 O4 C4 O10 -150.0(6) . . . . ?
Gd1 O4 C4 C10 -172.6(3) 3_666 . . . ?
Gd1 O4 C4 C10 33.6(9) . . . . ?
Gd1 O6 C1 O1 15.3(6) 3_666 . . . ?
Gd1 O6 C1 C8 -165.0(3) 3_666 . . . ?
Gd1 O10 C4 O4 -4.0(4) 3_666 . . . ?
Gd1 O10 C4 C10 172.4(3) 3_666 . . . ?
Gd1 O7 C16 O5 59.8(5) . . . . ?
Gd1 O7 C16 C18 -118.9(4) . . . . ?
Gd1 O2 C24 O9 -82.0(6) . . . . ?
Gd1 O2 C24 C6 100.7(5) . . . . ?
Co1 O8 C28 O3 6.2(5) . . . . ?
Co1 O8 C28 C36 -176.2(2) . . . . ?
Co1 O5 C16 O7 -4.1(6) . . . . ?
Co1 O5 C16 C18 174.5(2) . . . . ?
Co1 N1 C32 C40 2.7(4) . . . . ?
Co1 N1 C32 C2 -178.2(3) . . . . ?
Co1 N1 C38 C31 176.8(3) . . . . ?
Co1 O9 C24 O2 1.2(4) . . . . ?
Co1 O9 C24 C6 178.4(2) . . . . ?
Co1 N2 C40 C32 3.3(4) . . . . ?
Co1 N2 C40 C29 -176.6(3) . . . . ?
Co1 N2 C47 C43 174.7(4) . . . . ?
Cl03 C34 C9 C45 -179.3(4) . . . . ?
Cl04 C20 C15 C33 -176.0(4) . . . . ?
Cl05 C22 C7 C25 178.3(4) . . . . ?
Cl07 C26 C36 C28 1.2(6) . . . . ?
Cl07 C26 C36 C13 -177.7(3) . . . . ?
Cl07 C26 C44 C27 178.6(5) . . . . ?
Cl08 C3 C23 C11 -179.8(4) . . . . ?
Cl09 C42 C33 C15 177.0(4) . . . . ?
Cl0A C35 C11 C23 -179.2(4) . . . . ?
Cl00 C21 C45 C9 -178.7(5) . . . . ?
O1 C1 C8 C14 158.8(3) . . . . ?
O1 C1 C8 C20 -21.6(5) . . . . ?
O4 C4 C10 C22 -122.1(4) . . . . ?
O4 C4 C10 C30 61.9(5) . . . . ?
O6 C1 C8 C14 -20.9(5) . . . . ?
O6 C1 C8 C20 158.7(4) . . . . ?
O8 C28 C36 C26 15.2(6) . . . . ?
O8 C28 C36 C13 -165.9(3) . . . . ?
O10 C4 C10 C22 61.5(5) . . . . ?
O10 C4 C10 C30 -114.5(4) . . . . ?
O5 C16 C18 C34 89.8(5) . . . . ?
O5 C16 C18 C46 -88.6(5) . . . . ?
O3 C28 C36 C26 -167.1(4) . . . . ?
O3 C28 C36 C13 11.8(5) . . . . ?
O7 C16 C18 C34 -91.5(4) . . . . ?
O7 C16 C18 C46 90.2(5) . . . . ?
N1 C32 C40 N2 -4.1(5) . . . . ?
N1 C32 C40 C29 175.8(4) . . . . ?
N1 C32 C2 C39 1.4(6) . . . . ?
N1 C32 C2 C41 -177.1(4) . . . . ?
N1 C38 C31 C39 0.6(7) . . . . ?
N2 C40 C29 C37 1.9(6) . . . . ?
N2 C40 C29 C5 -178.2(4) . . . . ?
N2 C47 C43 C37 0.3(9) . . . . ?
C1 C8 C14 C42 -178.7(3) . . . . ?
C1 C8 C20 Cl04 -5.4(5) . . . . ?
C1 C8 C20 C15 177.6(4) . . . . ?
C4 C10 C22 Cl05 7.8(5) . . . . ?
C4 C10 C22 C7 -173.5(4) . . . . ?
C4 C10 C30 C19 173.1(4) . . . . ?
C6 C12 C3 Cl08 -178.6(3) . . . . ?
C6 C12 C3 C23 0.6(6) . . . . ?
C6 C35 C11 C23 0.0(7) . . . . ?
C8 C14 C42 Cl09 -178.6(3) . . . . ?
C8 C14 C42 C33 1.1(6) . . . . ?
C8 C20 C15 C33 1.3(7) . . . . ?
C10 C22 C7 C25 -0.4(7) . . . . ?
C10 C30 C19 Cl0B -178.6(3) . . . . ?
C10 C30 C19 C25 1.5(7) . . . . ?
C12 C6 C24 O2 4.2(5) . . . . ?
C12 C6 C24 O9 -173.2(3) . . . . ?
C12 C6 C35 Cl0A -179.4(3) . . . . ?
C12 C6 C35 C11 1.5(6) . . . . ?
C12 C3 C23 C11 1.0(7) . . . . ?
C14 C8 C20 Cl04 174.2(3) . . . . ?
C14 C8 C20 C15 -2.8(6) . . . . ?
C14 C42 C33 C15 -2.6(7) . . . . ?
C16 C18 C34 Cl03 1.8(5) . . . . ?
C16 C18 C34 C9 -176.7(4) . . . . ?
C16 C18 C46 C21 177.3(5) . . . . ?
C18 C34 C9 C45 -0.9(7) . . . . ?
C18 C46 C21 Cl00 179.6(4) . . . . ?
C18 C46 C21 C45 -0.4(9) . . . . ?
C20 C8 C14 C42 1.6(5) . . . . ?
C20 C15 C33 C42 1.5(7) . . . . ?
C22 C10 C30 C19 -3.0(6) . . . . ?
C24 C6 C12 C3 175.5(3) . . . . ?
C24 C6 C35 Cl0A 3.6(5) . . . . ?
C24 C6 C35 C11 -175.5(4) . . . . ?
C26 C36 C13 C17 -1.5(6) . . . . ?
C26 C44 C27 C17 -0.3(9) . . . . ?
C28 C36 C13 C17 179.5(3) . . . . ?
C30 C10 C22 Cl05 -176.2(3) . . . . ?
C30 C10 C22 C7 2.5(6) . . . . ?
C32 N1 C38 C31 0.1(6) . . . . ?
C32 C40 C29 C37 -178.1(4) . . . . ?
C32 C40 C29 C5 1.9(6) . . . . ?
C32 C2 C39 C31 -0.7(7) . . . . ?
C32 C2 C41 C5 0.7(8) . . . . ?
C34 C18 C46 C21 -1.1(7) . . . . ?
C34 C9 C45 C21 -0.6(9) . . . . ?
C36 C26 C44 C27 -1.3(9) . . . . ?
C36 C13 C17 Cl06 -179.9(3) . . . . ?
C36 C13 C17 C27 0.0(6) . . . . ?
C38 N1 C32 C40 179.8(3) . . . . ?
C38 N1 C32 C2 -1.1(6) . . . . ?
C38 C31 C39 C2 -0.3(7) . . . . ?
C40 N2 C47 C43 -0.1(7) . . . . ?
C40 C32 C2 C39 -179.5(4) . . . . ?
C40 C32 C2 C41 2.0(6) . . . . ?
C40 C29 C37 C43 -1.6(8) . . . . ?
C40 C29 C5 C41 0.8(8) . . . . ?
C44 C26 C36 C28 -178.9(4) . . . . ?
C44 C26 C36 C13 2.1(6) . . . . ?
C44 C27 C17 Cl06 -179.1(4) . . . . ?
C44 C27 C17 C13 1.0(8) . . . . ?
C46 C18 C34 Cl03 -179.8(4) . . . . ?
C46 C18 C34 C9 1.7(6) . . . . ?
C46 C21 C45 C9 1.2(10) . . . . ?
C47 N2 C40 C32 178.9(4) . . . . ?
C47 N2 C40 C29 -1.0(6) . . . . ?
C7 C25 C19 Cl0B -179.2(4) . . . . ?
C7 C25 C19 C30 0.7(8) . . . . ?
C29 C37 C43 C47 0.6(10) . . . . ?
C29 C5 C41 C2 -2.1(9) . . . . ?
C2 C32 C40 N2 176.8(4) . . . . ?
C2 C32 C40 C29 -3.3(6) . . . . ?
C35 C6 C12 C3 -1.8(5) . . . . ?
C35 C6 C24 O2 -178.8(3) . . . . ?
C35 C6 C24 O9 3.9(5) . . . . ?
C35 C11 C23 C3 -1.3(8) . . . . ?
C37 C29 C5 C41 -179.2(6) . . . . ?
C19 C25 C7 C22 -1.2(7) . . . . ?
C39 C2 C41 C5 -177.6(5) . . . . ?
C5 C29 C37 C43 178.4(6) . . . . ?
C41 C2 C39 C31 177.7(5) . . . . ?
